WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C2H2O2
Symmetry	C2H
Basis	6-311+G(2d,p)
RB3LYP Energy	-227.899575172 Hartree
Dipole Moment	0.0000 Debye
Server	class (263243)
CPU time	78 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.191772
2	C	0.191772
3	O	-0.310824
4	H	0.119052
5	O	-0.310824
6	H	0.119052

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	AG	2	-	-19.17487
2	BU	2	-	-19.17487
3	AG	2	-	-10.29799
4	BU	2	-	-10.29775
5	AG	2	-	-1.10807
6	BU	2	-	-1.0948
7	AG	2	-	-0.72214
8	BU	2	-	-0.61421
9	AG	2	-	-0.51669
10	BU	2	-	-0.50775
11	AG	2	-	-0.47499
12	AU	2	-	-0.46521
13	BG	2	-	-0.41418
14	BU	2	-	-0.3453
15	AG	2	-	-0.28389
16	AU	0	-	-0.12872
17	BG	0	-	-0.00878
18	AG	0	-	0.01179
19	BU	0	-	0.01571
20	BU	0	-	0.03507
21	AU	0	-	0.04945
22	AG	0	-	0.06548
23	AG	0	-	0.08697
24	BG	0	-	0.09133
25	BU	0	-	0.14138
26	AG	0	-	0.14629
27	BU	0	-	0.15209
28	BU	0	-	0.18092
29	BG	0	-	0.19774
30	AG	0	-	0.21059
31	BU	0	-	0.22538
32	AU	0	-	0.24558
33	BU	0	-	0.24745
34	AG	0	-	0.27799
35	AG	0	-	0.29344
36	BU	0	-	0.30084
37	BU	0	-	0.39082
38	AG	0	-	0.39771
39	BU	0	-	0.45913
40	AU	0	-	0.48982
41	BG	0	-	0.50681
42	AG	0	-	0.51935
43	BU	0	-	0.56946
44	AU	0	-	0.60061
45	BU	0	-	0.60951
46	AG	0	-	0.6114
47	BG	0	-	0.66316
48	AG	0	-	0.6992
49	AG	0	-	0.74995
50	BU	0	-	0.78699
51	AU	0	-	0.88481
52	AG	0	-	0.90915
53	AG	0	-	0.98299
54	BG	0	-	0.99371
55	BU	0	-	1.00793
56	AU	0	-	1.06242
57	BU	0	-	1.06721
58	AG	0	-	1.08113
59	BG	0	-	1.08687
60	BU	0	-	1.09415
61	AG	0	-	1.17946
62	BU	0	-	1.27295
63	AG	0	-	1.36335
64	BU	0	-	1.42938
65	AU	0	-	1.46951
66	BU	0	-	1.47422
67	BG	0	-	1.49315
68	AG	0	-	1.55524
69	BU	0	-	1.59596
70	AG	0	-	1.70856
71	AU	0	-	1.80318
72	BG	0	-	1.83175
73	BG	0	-	1.8905
74	BU	0	-	1.90076
75	AG	0	-	2.02888
76	AU	0	-	2.16397
77	BU	0	-	2.17831
78	AG	0	-	2.39016
79	BU	0	-	2.43324
80	AG	0	-	2.47747
81	BU	0	-	2.52417
82	AG	0	-	2.6562
83	AU	0	-	2.66655
84	BU	0	-	2.68646
85	BG	0	-	2.77324
86	AG	0	-	2.87809
87	AG	0	-	2.96207
88	AU	0	-	3.18451
89	AG	0	-	3.24117
90	BG	0	-	3.24627
91	BU	0	-	3.29981
92	AG	0	-	3.30049
93	AU	0	-	3.32177
94	BG	0	-	3.3727
95	BU	0	-	3.48799
96	AG	0	-	3.55604
97	BU	0	-	3.65219
98	BU	0	-	3.91123
99	AG	0	-	3.91279
100	BU	0	-	4.2853
101	AU	0	-	4.97421
102	BG	0	-	4.97924
103	BU	0	-	5.0979
104	AG	0	-	5.16057
105	AG	0	-	5.90679
106	BU	0	-	5.96712
107	AU	0	-	6.7153
108	BG	0	-	6.75616
109	BU	0	-	6.7706
110	AG	0	-	6.80939
111	BG	0	-	6.92685
112	AU	0	-	6.97726
113	BU	0	-	7.11668
114	BU	0	-	7.1512
115	AG	0	-	7.1598
116	AG	0	-	7.21589
117	BU	0	-	23.90172
118	AG	0	-	24.01843
119	BU	0	-	49.88641
120	AG	0	-	49.92318
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.35093
2	C	0.35093
3	O	-0.47682
4	H	0.12589
5	O	-0.47682
6	H	0.12589

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999536567	-	-10.185114534
2	C1 Val(2S)	0.995388009	-	-0.273826353
3	C1 Ryd(4S)	0.011119656	-	0.635488901
4	C1 Ryd(3S)	0.000177499	-	0.496957532
5	C1 Ryd(5S)	0.000035520	-	22.920108199
6	C1 Val(2p)	1.046629958	-	-0.102890644
7	C1 Ryd(4p)	0.003689767	-	1.318875604
8	C1 Ryd(3p)	0.000179804	-	1.141193900
9	C1 Ryd(5p)	0.000076299	-	1.515813490
10	C1 Val(2p)	0.870839808	-	-0.075720809
11	C1 Ryd(4p)	0.010337791	-	1.094511193
12	C1 Ryd(3p)	0.000325109	-	0.980125646
13	C1 Ryd(5p)	0.000059809	-	1.619470051
14	C1 Val(2p)	0.703922696	-	-0.167297900
15	C1 Ryd(3p)	0.000784678	-	0.765089070
16	C1 Ryd(4p)	0.000499056	-	0.880587998
17	C1 Ryd(5p)	0.000051724	-	1.632875923
18	C1 Ryd(4d)	0.001516322	-	3.195298460
19	C1 Ryd(3d)	0.000093436	-	2.787881447
20	C1 Ryd(4d)	0.000394189	-	2.526343343
21	C1 Ryd(3d)	0.000024030	-	1.928296753
22	C1 Ryd(4d)	0.000735540	-	2.600167481
23	C1 Ryd(3d)	0.000082485	-	2.047711632
24	C1 Ryd(4d)	0.002216196	-	3.173807825
25	C1 Ryd(3d)	0.000030959	-	2.871289637
26	C1 Ryd(4d)	0.000263647	-	2.730251750
27	C1 Ryd(3d)	0.000061063	-	2.438575026
28	C2 Cor(1S)	1.999536567	-	-10.185114534
29	C2 Val(2S)	0.995388009	-	-0.273826353
30	C2 Ryd(4S)	0.011119656	-	0.635488901
31	C2 Ryd(3S)	0.000177499	-	0.496957532
32	C2 Ryd(5S)	0.000035520	-	22.920108199
33	C2 Val(2p)	1.046629958	-	-0.102890644
34	C2 Ryd(4p)	0.003689767	-	1.318875604
35	C2 Ryd(3p)	0.000179804	-	1.141193900
36	C2 Ryd(5p)	0.000076299	-	1.515813490
37	C2 Val(2p)	0.870839808	-	-0.075720809
38	C2 Ryd(4p)	0.010337791	-	1.094511193
39	C2 Ryd(3p)	0.000325109	-	0.980125646
40	C2 Ryd(5p)	0.000059809	-	1.619470051
41	C2 Val(2p)	0.703922696	-	-0.167297900
42	C2 Ryd(3p)	0.000784678	-	0.765089070
43	C2 Ryd(4p)	0.000499056	-	0.880587998
44	C2 Ryd(5p)	0.000051724	-	1.632875923
45	C2 Ryd(4d)	0.001516322	-	3.195298460
46	C2 Ryd(3d)	0.000093436	-	2.787881447
47	C2 Ryd(4d)	0.000394189	-	2.526343343
48	C2 Ryd(3d)	0.000024030	-	1.928296753
49	C2 Ryd(4d)	0.000735540	-	2.600167481
50	C2 Ryd(3d)	0.000082485	-	2.047711632
51	C2 Ryd(4d)	0.002216196	-	3.173807825
52	C2 Ryd(3d)	0.000030959	-	2.871289637
53	C2 Ryd(4d)	0.000263647	-	2.730251750
54	C2 Ryd(3d)	0.000061063	-	2.438575027
55	O3 Cor(1S)	1.999762720	-	-18.912267315
56	O3 Val(2S)	1.707192264	-	-0.949186722
57	O3 Ryd(3S)	0.001415292	-	1.171943779
58	O3 Ryd(4S)	0.000313845	-	1.302438839
59	O3 Ryd(5S)	0.000000260	-	49.502735800
60	O3 Val(2p)	1.782166661	-	-0.326690962
61	O3 Ryd(3p)	0.003849376	-	0.609973189
62	O3 Ryd(4p)	0.000091418	-	0.947056177
63	O3 Ryd(5p)	0.000025617	-	5.037320503
64	O3 Val(2p)	1.671193056	-	-0.340505324
65	O3 Ryd(3p)	0.002366143	-	0.648642084
66	O3 Ryd(4p)	0.000106869	-	1.106831992
67	O3 Ryd(5p)	0.000066570	-	5.250700813
68	O3 Val(2p)	1.288057828	-	-0.298715082
69	O3 Ryd(3p)	0.000306471	-	0.503696212
70	O3 Ryd(4p)	0.000001038	-	0.880482092
71	O3 Ryd(5p)	0.000012595	-	4.831706770
72	O3 Ryd(3d)	0.006722005	-	1.935678432
73	O3 Ryd(4d)	0.000038192	-	6.932076659
74	O3 Ryd(3d)	0.001361032	-	1.475338127
75	O3 Ryd(4d)	0.000007069	-	6.703062050
76	O3 Ryd(3d)	0.003710693	-	1.488541067
77	O3 Ryd(4d)	0.000002837	-	6.754855792
78	O3 Ryd(3d)	0.005756521	-	1.758178175
79	O3 Ryd(4d)	0.000105593	-	6.906679418
80	O3 Ryd(3d)	0.002175184	-	1.654208531
81	O3 Ryd(4d)	0.000008368	-	6.785484510
82	H4 Val(1S)	0.869992595	-	-0.055890636
83	H4 Ryd(2S)	0.002970188	-	0.397289251
84	H4 Ryd(3S)	0.000195522	-	2.145772871
85	H4 Ryd(2p)	0.000761709	-	2.742672193
86	H4 Ryd(2p)	0.000146813	-	2.037633239
87	H4 Ryd(2p)	0.000046039	-	1.648031790
88	O5 Cor(1S)	1.999762720	-	-18.912267315
89	O5 Val(2S)	1.707192264	-	-0.949186722
90	O5 Ryd(3S)	0.001415292	-	1.171943779
91	O5 Ryd(4S)	0.000313845	-	1.302438839
92	O5 Ryd(5S)	0.000000260	-	49.502735800
93	O5 Val(2p)	1.782166661	-	-0.326690962
94	O5 Ryd(3p)	0.003849376	-	0.609973189
95	O5 Ryd(4p)	0.000091418	-	0.947056177
96	O5 Ryd(5p)	0.000025617	-	5.037320503
97	O5 Val(2p)	1.671193056	-	-0.340505324
98	O5 Ryd(3p)	0.002366143	-	0.648642084
99	O5 Ryd(4p)	0.000106869	-	1.106831992
100	O5 Ryd(5p)	0.000066570	-	5.250700813
101	O5 Val(2p)	1.288057828	-	-0.298715082
102	O5 Ryd(3p)	0.000306471	-	0.503696212
103	O5 Ryd(4p)	0.000001038	-	0.880482092
104	O5 Ryd(5p)	0.000012595	-	4.831706770
105	O5 Ryd(3d)	0.006722005	-	1.935678432
106	O5 Ryd(4d)	0.000038192	-	6.932076659
107	O5 Ryd(3d)	0.001361032	-	1.475338127
108	O5 Ryd(4d)	0.000007069	-	6.703062050
109	O5 Ryd(3d)	0.003710693	-	1.488541067
110	O5 Ryd(4d)	0.000002837	-	6.754855792
111	O5 Ryd(3d)	0.005756521	-	1.758178175
112	O5 Ryd(4d)	0.000105593	-	6.906679418
113	O5 Ryd(3d)	0.002175184	-	1.654208531
114	O5 Ryd(4d)	0.000008368	-	6.785484510
115	H6 Val(1S)	0.869992595	-	-0.055890636
116	H6 Ryd(2S)	0.002970188	-	0.397289251
117	H6 Ryd(3S)	0.000195522	-	2.145772871
118	H6 Ryd(2p)	0.000761709	-	2.742672193
119	H6 Ryd(2p)	0.000146813	-	2.037633239
120	H6 Ryd(2p)	0.000046039	-	1.648031790

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(34.11%)p1.93(65.83%)d0.00(0.07%)	1.047620396	-	-0.187620537
2	BD(1)C2(C1) 2s(34.11%)p1.93(65.83%)d0.00(0.07%)	1.047620396	-	-0.187620537
3	BD(1)C1(O5) 1s(33.22%)p2.01(66.66%)d0.00(0.12%)	0.693286373	-	-0.003609046
4	BD(1)O5(C1) 5s(41.11%)p1.42(58.34%)d0.01(0.55%)	1.308675665	-	-0.540511507
5	BD(2)C1(O5) 1s(0.00%)p1.00(99.87%)d0.00(0.13%)	0.705984643	-	-0.168926613
6	BD(2)O5(C1) 5s(0.00%)p1.00(99.61%)d0.00(0.39%)	1.293266132	-	-0.301101473
7	BD(1)C1(H6) 1s(33.19%)p2.01(66.76%)d0.00(0.06%)	1.184507183	-	-0.217433048
8	BD(1)H6(C1) 6s(99.93%)p0.00(0.07%)	0.870568314	-	-0.049542157
9	BD(1)C2(O3) 2s(33.22%)p2.01(66.66%)d0.00(0.12%)	0.693286373	-	-0.003609046
10	BD(1)O3(C2) 3s(41.11%)p1.42(58.34%)d0.01(0.55%)	1.308675665	-	-0.540511507
11	BD(2)C2(O3) 2s(0.00%)p1.00(99.87%)d0.00(0.13%)	0.705984643	-	-0.168926613
12	BD(2)O3(C2) 3s(0.00%)p1.00(99.61%)d0.00(0.39%)	1.293266132	-	-0.301101473
13	BD(1)C2(H4) 2s(33.19%)p2.01(66.76%)d0.00(0.06%)	1.184507183	-	-0.217433048
14	BD(1)H4(C2) 4s(99.93%)p0.00(0.07%)	0.870568314	-	-0.049542157
15	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999535724	-	-10.185118016
16	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999535724	-	-10.185118016
17	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999761505	-	-18.913418584
18	CR(1)O5 s(100.00%)p0.00(0.00%)	1.999761505	-	-18.913418584
19	LP(1)O3 s(58.87%)p0.70(41.04%)d0.00(0.09%)	1.986886934	-	-0.752803226
20	LP(2)O3 s(0.03%)p99.99(99.68%)d9.39(0.29%)	1.881677462	-	-0.319635484
21	LP(1)O5 s(58.87%)p0.70(41.04%)d0.00(0.09%)	1.986886934	-	-0.752803226
22	LP(2)O5 s(0.03%)p99.99(99.68%)d9.39(0.29%)	1.881677462	-	-0.319635484
23	RY*(1)C1 s(29.41%)p2.40(70.57%)d0.00(0.02%)	0.011921030	-	0.979450720
24	RY*(2)C1 s(31.21%)p0.52(16.24%)d1.68(52.55%)	0.003792336	-	1.897248473
25	RY*(3)C1 s(32.60%)p0.97(31.70%)d1.09(35.70%)	0.001341040	-	1.824937253
26	RY*(4)C1 s(0.00%)p1.00(12.25%)d7.16(87.75%)	0.000509755	-	1.621234778
27	RY*(5)C1 s(4.22%)p19.92(84.07%)d2.77(11.71%)	0.000341746	-	2.071006892
28	RY*(6)C1 s(14.70%)p3.08(45.35%)d2.72(39.94%)	0.000123999	-	1.702053268
29	RY*(7)C1 s(26.32%)p1.16(30.52%)d1.64(43.16%)	0.000072847	-	8.102336016
30	RY*(8)C1 s(13.03%)p3.48(45.41%)d3.19(41.55%)	0.000023849	-	4.215996379
31	RY*(9)C1 s(2.61%)p27.73(72.32%)d9.61(25.07%)	0.000001127	-	1.818162978
32	RY*(10)C1 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000000000	-	0.771747214
33	RY*(11)C1 s(0.00%)p1.00(96.78%)d0.03(3.22%)	-0.000000000	-	0.874345672
34	RY*(12)C1 s(0.00%)p1.00(90.82%)d0.10(9.18%)	-0.000000000	-	1.807842575
35	RY*(13)C1 s(14.39%)p4.94(71.11%)d1.01(14.50%)	0.000002970	-	3.952869850
36	RY*(14)C1 s(10.25%)p0.87(8.89%)d7.89(80.86%)	0.000001320	-	3.613381247
37	RY*(15)C1 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000000000	-	2.496941573
38	RY*(16)C1 s(0.00%)p1.00(0.16%)d99.99(99.84%)	-0.000000000	-	1.919960971
39	RY*(17)C1 s(67.86%)p0.42(28.66%)d0.05(3.49%)	0.000002965	-	0.912529245
40	RY*(18)C1 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000000000	-	2.890628128
41	RY*(19)C1 s(1.93%)p46.86(90.58%)d3.87(7.48%)	0.000000401	-	1.522674236
42	RY*(20)C1 s(0.53%)p3.77(2.01%)d99.99(97.46%)	0.000000775	-	2.847121600
43	RY*(21)C1 s(42.98%)p0.01(0.28%)d1.32(56.74%)	0.000000075	-	9.805411707
44	RY*(22)C1 s(7.43%)p0.41(3.05%)d12.04(89.52%)	0.000001063	-	3.610697103
45	RY*(1)C2 s(29.41%)p2.40(70.57%)d0.00(0.02%)	0.011921030	-	0.979450720
46	RY*(2)C2 s(31.21%)p0.52(16.24%)d1.68(52.55%)	0.003792336	-	1.897248473
47	RY*(3)C2 s(32.60%)p0.97(31.70%)d1.09(35.70%)	0.001341040	-	1.824937253
48	RY*(4)C2 s(0.00%)p1.00(12.25%)d7.16(87.75%)	0.000509755	-	1.621234778
49	RY*(5)C2 s(4.22%)p19.92(84.07%)d2.77(11.71%)	0.000341746	-	2.071006893
50	RY*(6)C2 s(14.70%)p3.08(45.35%)d2.72(39.94%)	0.000123999	-	1.702053267
51	RY*(7)C2 s(26.32%)p1.16(30.52%)d1.64(43.16%)	0.000072847	-	8.102336014
52	RY*(8)C2 s(13.03%)p3.48(45.41%)d3.19(41.55%)	0.000023849	-	4.215996373
53	RY*(9)C2 s(2.61%)p27.73(72.32%)d9.61(25.07%)	0.000001127	-	1.818162976
54	RY*(10)C2 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000000000	-	0.771747214
55	RY*(11)C2 s(0.00%)p1.00(96.78%)d0.03(3.22%)	-0.000000000	-	0.874345673
56	RY*(12)C2 s(0.00%)p1.00(90.82%)d0.10(9.18%)	-0.000000000	-	1.807842575
57	RY*(13)C2 s(14.39%)p4.94(71.11%)d1.01(14.50%)	0.000002970	-	3.952869843
58	RY*(14)C2 s(10.25%)p0.87(8.89%)d7.89(80.86%)	0.000001320	-	3.613381224
59	RY*(15)C2 s(0.00%)p1.00(0.11%)d99.99(99.89%)	-0.000000000	-	2.496941573
60	RY*(16)C2 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000000000	-	1.919960971
61	RY*(17)C2 s(67.86%)p0.42(28.66%)d0.05(3.49%)	0.000002965	-	0.912529248
62	RY*(18)C2 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000000000	-	2.890628128
63	RY*(19)C2 s(1.93%)p46.86(90.58%)d3.87(7.48%)	0.000000401	-	1.522674231
64	RY*(20)C2 s(0.53%)p3.77(2.01%)d99.99(97.46%)	0.000000775	-	2.847121600
65	RY*(21)C2 s(42.98%)p0.01(0.28%)d1.32(56.74%)	0.000000075	-	9.805411738
66	RY*(22)C2 s(7.43%)p0.41(3.05%)d12.04(89.52%)	0.000001063	-	3.610697113
67	RY*(1)O3 s(3.09%)p30.35(93.93%)d0.96(2.97%)	0.005550457	-	0.828229206
68	RY*(2)O3 s(62.56%)p0.46(28.47%)d0.14(8.97%)	0.000425521	-	1.186045922
69	RY*(3)O3 s(47.66%)p0.97(46.32%)d0.13(6.02%)	0.000194411	-	1.358504294
70	RY*(4)O3 s(0.00%)p1.00(77.73%)d0.29(22.27%)	0.000193431	-	0.997117887
71	RY*(5)O3 s(2.95%)p15.71(46.37%)d17.17(50.68%)	0.000109844	-	1.522817137
72	RY*(6)O3 s(0.35%)p97.86(34.08%)d99.99(65.57%)	0.000048504	-	2.777414818
73	RY*(7)O3 s(9.80%)p4.79(46.89%)d4.42(43.31%)	0.000022700	-	2.127167917
74	RY*(8)O3 s(46.82%)p1.11(52.15%)d0.02(1.03%)	0.000000665	-	0.748806660
75	RY*(9)O3 s(5.23%)p17.86(93.47%)d0.25(1.29%)	0.000000663	-	2.630203067
76	RY*(10)O3 s(1.87%)p52.18(97.75%)d0.20(0.38%)	0.000000244	-	4.406052643
77	RY*(11)O3 s(0.00%)p1.00(99.90%)d0.00(0.10%)	-0.000000000	-	0.822725517
78	RY*(12)O3 s(0.00%)p1.00(99.78%)d0.00(0.22%)	-0.000000000	-	4.830510521
79	RY*(13)O3 s(13.10%)p3.84(50.35%)d2.79(36.55%)	0.000000687	-	2.733523385
80	RY*(14)O3 s(0.10%)p7.57(0.76%)d99.99(99.14%)	0.000000002	-	6.841012923
81	RY*(15)O3 s(0.00%)p1.00(18.43%)d4.43(81.57%)	-0.000000000	-	1.272319498
82	RY*(16)O3 s(0.00%)p1.00(2.78%)d34.91(97.22%)	-0.000000000	-	6.559290011
83	RY*(17)O3 s(0.00%)p1.00(0.67%)d99.99(99.33%)	0.000000000	-	1.479628017
84	RY*(18)O3 s(0.00%)p1.00(1.09%)d90.90(98.91%)	0.000000000	-	6.678477052
85	RY*(19)O3 s(99.85%)p0.00(0.10%)d0.00(0.05%)	0.000000010	-	49.428596735
86	RY*(20)O3 s(0.41%)p5.18(2.12%)d99.99(97.47%)	0.000000051	-	6.670929438
87	RY*(21)O3 s(5.75%)p1.39(7.98%)d15.00(86.27%)	0.000000579	-	1.572489251
88	RY*(22)O3 s(0.45%)p0.47(0.21%)d99.99(99.34%)	0.000000049	-	6.715873981
89	RY*(1)H4 s(98.33%)p0.02(1.67%)	0.003119459	-	0.437635613
90	RY*(2)H4 s(83.22%)p0.20(16.78%)	0.000219299	-	2.083529039
91	RY*(3)H4 s(10.84%)p8.22(89.16%)	0.000112041	-	2.339801598
92	RY*(4)H4 s(7.69%)p12.01(92.31%)	0.000047714	-	2.456052825
93	RY*(5)H4 s(0.00%)p1.00(100.00%)	0.000046039	-	1.648031790
94	RY*(1)O5 s(3.09%)p30.35(93.93%)d0.96(2.97%)	0.005550457	-	0.828229206
95	RY*(2)O5 s(62.56%)p0.46(28.47%)d0.14(8.97%)	0.000425521	-	1.186045922
96	RY*(3)O5 s(47.66%)p0.97(46.32%)d0.13(6.02%)	0.000194411	-	1.358504295
97	RY*(4)O5 s(0.00%)p1.00(77.73%)d0.29(22.27%)	0.000193431	-	0.997117887
98	RY*(5)O5 s(2.95%)p15.71(46.37%)d17.17(50.68%)	0.000109844	-	1.522817137
99	RY*(6)O5 s(0.35%)p97.86(34.08%)d99.99(65.57%)	0.000048504	-	2.777414817
100	RY*(7)O5 s(9.80%)p4.79(46.89%)d4.42(43.31%)	0.000022700	-	2.127167918
101	RY*(8)O5 s(46.82%)p1.11(52.15%)d0.02(1.03%)	0.000000665	-	0.748806660
102	RY*(9)O5 s(5.23%)p17.86(93.47%)d0.25(1.29%)	0.000000663	-	2.630203068
103	RY*(10)O5 s(1.87%)p52.18(97.75%)d0.20(0.38%)	0.000000244	-	4.406052643
104	RY*(11)O5 s(0.00%)p1.00(99.90%)d0.00(0.10%)	-0.000000000	-	0.822725517
105	RY*(12)O5 s(0.00%)p1.00(99.78%)d0.00(0.22%)	-0.000000000	-	4.830510521
106	RY*(13)O5 s(13.10%)p3.84(50.35%)d2.79(36.55%)	0.000000687	-	2.733523384
107	RY*(14)O5 s(0.10%)p7.57(0.76%)d99.99(99.14%)	0.000000002	-	6.841012923
108	RY*(15)O5 s(0.00%)p1.00(18.43%)d4.43(81.57%)	0.000000000	-	1.272319498
109	RY*(16)O5 s(0.00%)p1.00(2.78%)d34.91(97.22%)	-0.000000000	-	6.559290011
110	RY*(17)O5 s(0.00%)p1.00(0.67%)d99.99(99.33%)	0.000000000	-	1.479628017
111	RY*(18)O5 s(0.00%)p1.00(1.09%)d90.90(98.91%)	0.000000000	-	6.678477052
112	RY*(19)O5 s(99.85%)p0.00(0.10%)d0.00(0.05%)	0.000000010	-	49.428596735
113	RY*(20)O5 s(0.41%)p5.18(2.12%)d99.99(97.47%)	0.000000051	-	6.670929439
114	RY*(21)O5 s(5.75%)p1.39(7.98%)d15.00(86.27%)	0.000000579	-	1.572489251
115	RY*(22)O5 s(0.45%)p0.47(0.21%)d99.99(99.34%)	0.000000049	-	6.715873981
116	RY*(1)H6 s(98.33%)p0.02(1.67%)	0.003119459	-	0.437635613
117	RY*(2)H6 s(83.22%)p0.20(16.78%)	0.000219299	-	2.083529039
118	RY*(3)H6 s(10.84%)p8.22(89.16%)	0.000112041	-	2.339801598
119	RY*(4)H6 s(7.69%)p12.01(92.31%)	0.000047714	-	2.456052825
120	RY*(5)H6 s(0.00%)p1.00(100.00%)	0.000046039	-	1.648031790

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	1, 2	1.989930636	-	-0.697390525
2	BD(1)C1-O5	3, 4	1.998045466	-	-1.136306607
3	BD(2)C1-O5	5, 6	1.969642256	-	-0.433450757
4	BD(1)C1-H6	7, 8	1.988603299	-	-0.583828398
5	BD(1)C2-O3	9, 10	1.998045466	-	-1.136306607
6	BD(2)C2-O3	11, 12	1.969642256	-	-0.433450757
7	BD(1)C2-H4	13, 14	1.988603299	-	-0.583828398
8	CR(1)C1	15	1.999535724	-	-10.185118016
9	CR(1)C2	16	1.999535724	-	-10.185118016
10	CR(1)O3	17	1.999761505	-	-18.913418584
11	CR(1)O5	18	1.999761505	-	-18.913418584
12	LP(1)O3	19	1.986886934	-	-0.752803226
13	LP(2)O3	20	1.881677462	-	-0.319635484
14	LP(1)O5	21	1.986886934	-	-0.752803226
15	LP(2)O5	22	1.881677462	-	-0.319635484
16	RY*(1)C1	23	0.011921030	-	0.979450720
17	RY*(2)C1	24	0.003792336	-	1.897248473
18	RY*(3)C1	25	0.001341040	-	1.824937253
19	RY*(4)C1	26	0.000509755	-	1.621234778
20	RY*(5)C1	27	0.000341746	-	2.071006892
21	RY*(6)C1	28	0.000123999	-	1.702053268
22	RY*(7)C1	29	0.000072847	-	8.102336016
23	RY*(8)C1	30	0.000023849	-	4.215996379
24	RY*(9)C1	31	0.000001127	-	1.818162978
25	RY*(10)C1	32	0.000000000	-	0.771747214
26	RY*(11)C1	33	-0.000000000	-	0.874345672
27	RY*(12)C1	34	-0.000000000	-	1.807842575
28	RY*(13)C1	35	0.000002970	-	3.952869850
29	RY*(14)C1	36	0.000001320	-	3.613381247
30	RY*(15)C1	37	0.000000000	-	2.496941573
31	RY*(16)C1	38	-0.000000000	-	1.919960971
32	RY*(17)C1	39	0.000002965	-	0.912529245
33	RY*(18)C1	40	0.000000000	-	2.890628128
34	RY*(19)C1	41	0.000000401	-	1.522674236
35	RY*(20)C1	42	0.000000775	-	2.847121600
36	RY*(21)C1	43	0.000000075	-	9.805411707
37	RY*(22)C1	44	0.000001063	-	3.610697103
38	RY*(1)C2	45	0.011921030	-	0.979450720
39	RY*(2)C2	46	0.003792336	-	1.897248473
40	RY*(3)C2	47	0.001341040	-	1.824937253
41	RY*(4)C2	48	0.000509755	-	1.621234778
42	RY*(5)C2	49	0.000341746	-	2.071006893
43	RY*(6)C2	50	0.000123999	-	1.702053267
44	RY*(7)C2	51	0.000072847	-	8.102336014
45	RY*(8)C2	52	0.000023849	-	4.215996373
46	RY*(9)C2	53	0.000001127	-	1.818162976
47	RY*(10)C2	54	0.000000000	-	0.771747214
48	RY*(11)C2	55	-0.000000000	-	0.874345673
49	RY*(12)C2	56	-0.000000000	-	1.807842575
50	RY*(13)C2	57	0.000002970	-	3.952869843
51	RY*(14)C2	58	0.000001320	-	3.613381224
52	RY*(15)C2	59	-0.000000000	-	2.496941573
53	RY*(16)C2	60	-0.000000000	-	1.919960971
54	RY*(17)C2	61	0.000002965	-	0.912529248
55	RY*(18)C2	62	0.000000000	-	2.890628128
56	RY*(19)C2	63	0.000000401	-	1.522674231
57	RY*(20)C2	64	0.000000775	-	2.847121600
58	RY*(21)C2	65	0.000000075	-	9.805411738
59	RY*(22)C2	66	0.000001063	-	3.610697113
60	RY*(1)O3	67	0.005550457	-	0.828229206
61	RY*(2)O3	68	0.000425521	-	1.186045922
62	RY*(3)O3	69	0.000194411	-	1.358504294
63	RY*(4)O3	70	0.000193431	-	0.997117887
64	RY*(5)O3	71	0.000109844	-	1.522817137
65	RY*(6)O3	72	0.000048504	-	2.777414818
66	RY*(7)O3	73	0.000022700	-	2.127167917
67	RY*(8)O3	74	0.000000665	-	0.748806660
68	RY*(9)O3	75	0.000000663	-	2.630203067
69	RY*(10)O3	76	0.000000244	-	4.406052643
70	RY*(11)O3	77	-0.000000000	-	0.822725517
71	RY*(12)O3	78	-0.000000000	-	4.830510521
72	RY*(13)O3	79	0.000000687	-	2.733523385
73	RY*(14)O3	80	0.000000002	-	6.841012923
74	RY*(15)O3	81	-0.000000000	-	1.272319498
75	RY*(16)O3	82	-0.000000000	-	6.559290011
76	RY*(17)O3	83	0.000000000	-	1.479628017
77	RY*(18)O3	84	0.000000000	-	6.678477052
78	RY*(19)O3	85	0.000000010	-	49.428596735
79	RY*(20)O3	86	0.000000051	-	6.670929438
80	RY*(21)O3	87	0.000000579	-	1.572489251
81	RY*(22)O3	88	0.000000049	-	6.715873981
82	RY*(1)H4	89	0.003119459	-	0.437635613
83	RY*(2)H4	90	0.000219299	-	2.083529039
84	RY*(3)H4	91	0.000112041	-	2.339801598
85	RY*(4)H4	92	0.000047714	-	2.456052825
86	RY*(5)H4	93	0.000046039	-	1.648031790
87	RY*(1)O5	94	0.005550457	-	0.828229206
88	RY*(2)O5	95	0.000425521	-	1.186045922
89	RY*(3)O5	96	0.000194411	-	1.358504295
90	RY*(4)O5	97	0.000193431	-	0.997117887
91	RY*(5)O5	98	0.000109844	-	1.522817137
92	RY*(6)O5	99	0.000048504	-	2.777414817
93	RY*(7)O5	100	0.000022700	-	2.127167918
94	RY*(8)O5	101	0.000000665	-	0.748806660
95	RY*(9)O5	102	0.000000663	-	2.630203068
96	RY*(10)O5	103	0.000000244	-	4.406052643
97	RY*(11)O5	104	-0.000000000	-	0.822725517
98	RY*(12)O5	105	-0.000000000	-	4.830510521
99	RY*(13)O5	106	0.000000687	-	2.733523384
100	RY*(14)O5	107	0.000000002	-	6.841012923
101	RY*(15)O5	108	0.000000000	-	1.272319498
102	RY*(16)O5	109	-0.000000000	-	6.559290011
103	RY*(17)O5	110	0.000000000	-	1.479628017
104	RY*(18)O5	111	0.000000000	-	6.678477052
105	RY*(19)O5	112	0.000000010	-	49.428596735
106	RY*(20)O5	113	0.000000051	-	6.670929439
107	RY*(21)O5	114	0.000000579	-	1.572489251
108	RY*(22)O5	115	0.000000049	-	6.715873981
109	RY*(1)H6	116	0.003119459	-	0.437635613
110	RY*(2)H6	117	0.000219299	-	2.083529039
111	RY*(3)H6	118	0.000112041	-	2.339801598
112	RY*(4)H6	119	0.000047714	-	2.456052825
113	RY*(5)H6	120	0.000046039	-	1.648031790
114	BD*(1)C1-C2		0.105310154	-	0.322149451
115	BD*(1)C1-O5		0.003916572	-	0.592186055
116	BD*(2)C1-O5		0.029608520	-	-0.036577329
117	BD*(1)C1-H6		0.066472197	-	0.316853193
118	BD*(1)C2-O3		0.003916572	-	0.592186055
119	BD*(2)C2-O3		0.029608520	-	-0.036577329
120	BD*(1)C2-H4		0.066472197	-	0.316853193

Quote