WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C2H4O2
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-229.126424193 Hartree
Dipole Moment	2.5149 Debye
Server	class (387049)
CPU time	91 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	18.5534928	0.61887790386
b	6.5156199	0.21733768566
c	4.9706153	0.16580187951

Atom	Symbol	Charge
1	C	-0.048803
2	C	0.231387
3	O	-0.375024
4	H	0.094181
5	H	0.125852
6	O	-0.425615
7	H	0.272170
8	H	0.125852

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-19.15407
2	-	2	-	-19.1382
3	-	2	-	-10.28577
4	-	2	-	-10.24606
5	-	2	-	-1.0896
6	-	2	-	-1.03976
7	-	2	-	-0.7539
8	-	2	-	-0.60925
9	-	2	-	-0.54065
10	-	2	-	-0.50186
11	-	2	-	-0.49323
12	-	2	-	-0.44775
13	-	2	-	-0.4041
14	-	2	-	-0.3783
15	-	2	-	-0.29957
16	-	2	-	-0.29379
17	-	0	-	-0.05647
18	-	0	-	-0.00088
19	-	0	-	0.01137
20	-	0	-	0.03169
21	-	0	-	0.03777
22	-	0	-	0.06976
23	-	0	-	0.07586
24	-	0	-	0.0863
25	-	0	-	0.11212
26	-	0	-	0.13741
27	-	0	-	0.14925
28	-	0	-	0.16517
29	-	0	-	0.16886
30	-	0	-	0.20194
31	-	0	-	0.21872
32	-	0	-	0.2219
33	-	0	-	0.2257
34	-	0	-	0.24849
35	-	0	-	0.25513
36	-	0	-	0.27262
37	-	0	-	0.29037
38	-	0	-	0.30816
39	-	0	-	0.34263
40	-	0	-	0.40528
41	-	0	-	0.43423
42	-	0	-	0.46158
43	-	0	-	0.47601
44	-	0	-	0.5085
45	-	0	-	0.51961
46	-	0	-	0.55237
47	-	0	-	0.58267
48	-	0	-	0.58622
49	-	0	-	0.62091
50	-	0	-	0.63851
51	-	0	-	0.67117
52	-	0	-	0.74105
53	-	0	-	0.76506
54	-	0	-	0.79527
55	-	0	-	0.88304
56	-	0	-	0.97786
57	-	0	-	0.97873
58	-	0	-	1.03672
59	-	0	-	1.0398
60	-	0	-	1.04938
61	-	0	-	1.07248
62	-	0	-	1.08528
63	-	0	-	1.11319
64	-	0	-	1.11785
65	-	0	-	1.19922
66	-	0	-	1.25788
67	-	0	-	1.33657
68	-	0	-	1.33764
69	-	0	-	1.39733
70	-	0	-	1.47221
71	-	0	-	1.50713
72	-	0	-	1.51831
73	-	0	-	1.52649
74	-	0	-	1.59944
75	-	0	-	1.63106
76	-	0	-	1.69088
77	-	0	-	1.74228
78	-	0	-	1.8632
79	-	0	-	1.88251
80	-	0	-	1.97479
81	-	0	-	2.02238
82	-	0	-	2.03751
83	-	0	-	2.12218
84	-	0	-	2.18155
85	-	0	-	2.25688
86	-	0	-	2.27225
87	-	0	-	2.28755
88	-	0	-	2.38563
89	-	0	-	2.49863
90	-	0	-	2.52147
91	-	0	-	2.54263
92	-	0	-	2.64889
93	-	0	-	2.68922
94	-	0	-	2.73216
95	-	0	-	2.80256
96	-	0	-	2.8224
97	-	0	-	2.95349
98	-	0	-	3.04268
99	-	0	-	3.13559
100	-	0	-	3.29424
101	-	0	-	3.30143
102	-	0	-	3.32133
103	-	0	-	3.36198
104	-	0	-	3.43598
105	-	0	-	3.43991
106	-	0	-	3.47382
107	-	0	-	3.59018
108	-	0	-	3.632
109	-	0	-	3.84243
110	-	0	-	3.92428
111	-	0	-	4.15452
112	-	0	-	4.36194
113	-	0	-	4.96833
114	-	0	-	5.02361
115	-	0	-	5.10656
116	-	0	-	5.50387
117	-	0	-	5.75711
118	-	0	-	5.96268
119	-	0	-	6.75963
120	-	0	-	6.80685
121	-	0	-	6.86287
122	-	0	-	6.95269
123	-	0	-	6.98685
124	-	0	-	7.05153
125	-	0	-	7.13725
126	-	0	-	7.16727
127	-	0	-	7.18199
128	-	0	-	7.32565
129	-	0	-	23.91227
130	-	0	-	24.0086
131	-	0	-	49.90353
132	-	0	-	49.93498
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.12131
2	C	0.42460
3	O	-0.55350
4	H	0.11926
5	H	0.19158
6	O	-0.73506
7	H	0.48286
8	H	0.19158

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999260042	-	-10.126561848
2	C1 Val(2S)	1.029957413	-	-0.282480969
3	C1 Ryd(4S)	0.004404374	-	0.817699937
4	C1 Ryd(3S)	0.000428282	-	0.761021169
5	C1 Ryd(5S)	0.000007481	-	23.232377985
6	C1 Val(2p)	0.787633564	-	-0.101699482
7	C1 Ryd(4p)	0.006685773	-	0.879379653
8	C1 Ryd(3p)	0.000608232	-	0.283783150
9	C1 Ryd(5p)	0.000143364	-	2.685081352
10	C1 Val(2p)	1.103439031	-	-0.135235332
11	C1 Ryd(4p)	0.001660720	-	0.816293240
12	C1 Ryd(3p)	0.000178916	-	0.272287643
13	C1 Ryd(5p)	0.000127874	-	2.486664036
14	C1 Val(2p)	1.178028991	-	-0.133124203
15	C1 Ryd(4p)	0.000628794	-	0.808307271
16	C1 Ryd(3p)	0.000048599	-	0.233968045
17	C1 Ryd(5p)	0.000082135	-	2.724978281
18	C1 Ryd(3d)	0.001925105	-	1.918474092
19	C1 Ryd(4d)	0.000322982	-	3.045851162
20	C1 Ryd(3d)	0.002308944	-	1.502333658
21	C1 Ryd(4d)	0.000125889	-	2.675369951
22	C1 Ryd(3d)	0.000848292	-	1.693890890
23	C1 Ryd(4d)	0.000117689	-	2.930897907
24	C1 Ryd(3d)	0.000778441	-	1.838393696
25	C1 Ryd(4d)	0.000327793	-	3.107094658
26	C1 Ryd(3d)	0.001123204	-	1.759553129
27	C1 Ryd(4d)	0.000107116	-	3.029214436
28	C2 Cor(1S)	1.999535375	-	-10.166703851
29	C2 Val(2S)	0.949057645	-	-0.247306722
30	C2 Ryd(3S)	0.009985646	-	0.647158289
31	C2 Ryd(4S)	0.000257754	-	1.609670479
32	C2 Ryd(5S)	0.000022091	-	21.774481023
33	C2 Val(2p)	1.069091570	-	-0.099045401
34	C2 Ryd(4p)	0.001716973	-	1.216298540
35	C2 Ryd(3p)	0.000181214	-	0.508924836
36	C2 Ryd(5p)	0.000110309	-	2.186059989
37	C2 Val(2p)	0.836172728	-	-0.045971640
38	C2 Ryd(4p)	0.012803514	-	1.031415682
39	C2 Ryd(3p)	0.000922754	-	0.460335384
40	C2 Ryd(5p)	0.000188926	-	2.206445560
41	C2 Val(2p)	0.689088443	-	-0.152131174
42	C2 Ryd(4p)	0.000790807	-	0.735827080
43	C2 Ryd(3p)	0.000314919	-	0.438360766
44	C2 Ryd(5p)	0.000089431	-	2.168863571
45	C2 Ryd(4d)	0.001479556	-	3.286356313
46	C2 Ryd(3d)	0.000042421	-	2.823941415
47	C2 Ryd(4d)	0.000155021	-	2.635791487
48	C2 Ryd(3d)	0.000087234	-	2.025877110
49	C2 Ryd(4d)	0.001157916	-	2.836120824
50	C2 Ryd(3d)	0.000147502	-	2.182502103
51	C2 Ryd(4d)	0.001625209	-	3.262950241
52	C2 Ryd(3d)	0.000054556	-	2.733152227
53	C2 Ryd(4d)	0.000251607	-	2.941523227
54	C2 Ryd(3d)	0.000065499	-	2.412637769
55	O3 Cor(1S)	1.999754718	-	-18.891840087
56	O3 Val(2S)	1.705799745	-	-0.933323357
57	O3 Ryd(3S)	0.003525722	-	0.989629941
58	O3 Ryd(4S)	0.000206809	-	1.223233747
59	O3 Ryd(5S)	0.000000319	-	49.588447489
60	O3 Val(2p)	1.831682852	-	-0.306992248
61	O3 Ryd(3p)	0.004863091	-	0.614901434
62	O3 Ryd(4p)	0.000086324	-	1.282406246
63	O3 Ryd(5p)	0.000019344	-	4.701299143
64	O3 Val(2p)	1.618941711	-	-0.335643257
65	O3 Ryd(3p)	0.001642264	-	0.614338219
66	O3 Ryd(4p)	0.000128468	-	1.561027911
67	O3 Ryd(5p)	0.000083704	-	4.920292515
68	O3 Val(2p)	1.364879861	-	-0.286460033
69	O3 Ryd(3p)	0.001835108	-	0.498467919
70	O3 Ryd(4p)	0.000054640	-	1.211467155
71	O3 Ryd(5p)	0.000016402	-	4.564283681
72	O3 Ryd(3d)	0.005930747	-	1.817459886
73	O3 Ryd(4d)	0.000061016	-	6.936171411
74	O3 Ryd(3d)	0.000563250	-	1.486140681
75	O3 Ryd(4d)	0.000006797	-	6.705009073
76	O3 Ryd(3d)	0.005046962	-	1.527153047
77	O3 Ryd(4d)	0.000023773	-	6.804653904
78	O3 Ryd(3d)	0.006025433	-	1.904849752
79	O3 Ryd(4d)	0.000056752	-	6.949470823
80	O3 Ryd(3d)	0.002259734	-	1.684287149
81	O3 Ryd(4d)	0.000007852	-	6.820526832
82	H4 Val(1S)	0.877698551	-	-0.052069589
83	H4 Ryd(2S)	0.002050040	-	0.715186322
84	H4 Ryd(3S)	0.000094322	-	2.072881417
85	H4 Ryd(2p)	0.000725343	-	2.718445625
86	H4 Ryd(2p)	0.000107422	-	2.116722459
87	H4 Ryd(2p)	0.000067634	-	1.684776200
88	H5 Val(1S)	0.806259551	-	-0.022775652
89	H5 Ryd(2S)	0.001462373	-	0.560248388
90	H5 Ryd(3S)	0.000088950	-	2.179996251
91	H5 Ryd(2p)	0.000114163	-	2.141182981
92	H5 Ryd(2p)	0.000246889	-	2.279839683
93	H5 Ryd(2p)	0.000251429	-	2.474688063
94	O6 Cor(1S)	1.999791831	-	-18.934679159
95	O6 Val(2S)	1.674615354	-	-0.908702884
96	O6 Ryd(3S)	0.000667694	-	0.914125474
97	O6 Ryd(4S)	0.000086281	-	2.573882780
98	O6 Ryd(5S)	0.000000447	-	49.296006072
99	O6 Val(2p)	1.535158069	-	-0.312013607
100	O6 Ryd(3p)	0.001359780	-	0.473089775
101	O6 Ryd(4p)	0.000353086	-	1.105958497
102	O6 Ryd(5p)	0.000036175	-	4.950722716
103	O6 Val(2p)	1.557594850	-	-0.295730468
104	O6 Ryd(3p)	0.002238622	-	0.616636415
105	O6 Ryd(4p)	0.000085310	-	1.191023587
106	O6 Ryd(5p)	0.000021561	-	5.121178526
107	O6 Val(2p)	1.944382865	-	-0.312034300
108	O6 Ryd(3p)	0.003069753	-	0.452656646
109	O6 Ryd(4p)	0.000134161	-	1.098904174
110	O6 Ryd(5p)	0.000013200	-	4.756141512
111	O6 Ryd(3d)	0.002637800	-	1.758923608
112	O6 Ryd(4d)	0.000024885	-	6.973111572
113	O6 Ryd(3d)	0.001946722	-	1.718096899
114	O6 Ryd(4d)	0.000033989	-	6.904199069
115	O6 Ryd(3d)	0.001656981	-	1.488449714
116	O6 Ryd(4d)	0.000010957	-	6.766242776
117	O6 Ryd(3d)	0.005584331	-	2.081000531
118	O6 Ryd(4d)	0.000040312	-	7.054834454
119	O6 Ryd(3d)	0.003507455	-	1.714889270
120	O6 Ryd(4d)	0.000006121	-	6.846395583
121	H7 Val(1S)	0.513429921	-	0.113211582
122	H7 Ryd(2S)	0.001895349	-	1.342010933
123	H7 Ryd(3S)	0.000335535	-	1.554758920
124	H7 Ryd(2p)	0.000351189	-	2.134732166
125	H7 Ryd(2p)	0.000307072	-	2.917361178
126	H7 Ryd(2p)	0.000823254	-	1.925228210
127	H8 Val(1S)	0.806259551	-	-0.022775652
128	H8 Ryd(2S)	0.001462373	-	0.560248388
129	H8 Ryd(3S)	0.000088950	-	2.179996251
130	H8 Ryd(2p)	0.000114163	-	2.141182981
131	H8 Ryd(2p)	0.000246889	-	2.279839683
132	H8 Ryd(2p)	0.000251429	-	2.474688063

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(28.03%)p2.56(71.84%)d0.00(0.13%)	1.051309045	-	-0.163892538
2	BD(1)C2(C1) 2s(36.30%)p1.75(63.66%)d0.00(0.04%)	1.004015670	-	-0.155498418
3	BD(1)C1(H5) 1s(24.14%)p3.14(75.74%)d0.01(0.12%)	1.182770196	-	-0.179114713
4	BD(1)H5(C1) 5s(99.96%)p0.00(0.04%)	0.806548124	-	-0.019719811
5	BD(1)C1(O6) 1s(24.00%)p3.16(75.89%)d0.00(0.10%)	0.694392342	-	-0.110681584
6	BD(1)O6(C1) 6s(29.69%)p2.36(69.98%)d0.01(0.33%)	1.309525340	-	-0.458677850
7	BD(1)C1(H8) 1s(24.14%)p3.14(75.74%)d0.01(0.12%)	1.182770196	-	-0.179114713
8	BD(1)H8(C1) 8s(99.96%)p0.00(0.04%)	0.806548124	-	-0.019719811
9	BD(1)C2(O3) 2s(32.27%)p2.09(67.60%)d0.00(0.13%)	0.691229584	-	0.005940564
10	BD(1)O3(C2) 3s(41.45%)p1.40(58.00%)d0.01(0.54%)	1.312144654	-	-0.530198322
11	BD(2)C2(O3) 2s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.690584909	-	-0.152198075
12	BD(2)O3(C2) 3s(0.00%)p1.00(99.61%)d0.00(0.39%)	1.370513665	-	-0.288539237
13	BD(1)C2(H4) 2s(31.90%)p2.13(68.05%)d0.00(0.06%)	1.171163939	-	-0.200904644
14	BD(1)H4(C2) 4s(99.93%)p0.00(0.07%)	0.878280995	-	-0.046099094
15	BD(1)O6(H7) 6s(21.92%)p3.55(77.74%)d0.02(0.34%)	1.493263015	-	-0.438838766
16	BD(1)H7(O6) 7s(99.94%)p0.00(0.06%)	0.513638244	-	0.124211169
17	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999257982	-	-10.126644934
18	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999535106	-	-10.166706930
19	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999753528	-	-18.892983307
20	CR(1)O6 s(100.00%)	1.999791391	-	-18.935063205
21	LP(1)O3 s(58.53%)p0.71(41.37%)d0.00(0.09%)	1.985606982	-	-0.735335673
22	LP(2)O3 s(0.08%)p99.99(99.65%)d3.17(0.27%)	1.876058388	-	-0.306242992
23	LP(1)O6 s(48.31%)p1.07(51.58%)d0.00(0.11%)	1.979473457	-	-0.617261842
24	LP(2)O6 s(0.00%)p1.00(99.82%)d0.00(0.18%)	1.949116728	-	-0.314603027
25	RY*(1)C1 s(11.07%)p7.25(80.30%)d0.78(8.63%)	0.004694775	-	0.879581083
26	RY*(2)C1 s(0.00%)p1.00(4.87%)d19.54(95.13%)	0.001820683	-	1.520263521
27	RY*(3)C1 s(0.13%)p99.99(81.50%)d99.99(18.37%)	0.001737839	-	1.078281886
28	RY*(4)C1 s(17.40%)p2.14(37.26%)d2.61(45.34%)	0.001316417	-	1.086934238
29	RY*(5)C1 s(43.90%)p0.59(25.84%)d0.69(30.26%)	0.000584598	-	1.288344598
30	RY*(6)C1 s(0.00%)p1.00(36.87%)d1.71(63.13%)	0.000239727	-	1.555777469
31	RY*(7)C1 s(39.63%)p0.96(37.87%)d0.57(22.50%)	0.000226469	-	1.867205521
32	RY*(8)C1 s(19.31%)p1.30(25.01%)d2.88(55.68%)	0.000145694	-	1.372066224
33	RY*(9)C1 s(10.65%)p3.09(32.90%)d5.30(56.45%)	0.000027792	-	1.282894193
34	RY*(10)C1 s(0.00%)p1.00(47.09%)d1.12(52.91%)	-0.000000000	-	1.906534890
35	RY*(11)C1 s(0.00%)p1.00(87.22%)d0.15(12.78%)	0.000000000	-	0.446622276
36	RY*(12)C1 s(0.00%)p1.00(83.60%)d0.20(16.40%)	0.000000000	-	2.605620785
37	RY*(13)C1 s(0.10%)p99.99(90.18%)d95.93(9.72%)	0.000001304	-	2.243073989
38	RY*(14)C1 s(20.65%)p0.68(14.01%)d3.16(65.34%)	0.000000186	-	2.391464454
39	RY*(15)C1 s(99.35%)p0.00(0.20%)d0.00(0.45%)	0.000000038	-	22.925011249
40	RY*(16)C1 s(0.00%)p1.00(40.44%)d1.47(59.56%)	-0.000000000	-	1.689945915
41	RY*(17)C1 s(15.04%)p4.34(65.26%)d1.31(19.70%)	0.000005496	-	0.524672670
42	RY*(18)C1 s(0.00%)p1.00(0.07%)d99.99(99.93%)	-0.000000000	-	2.844019603
43	RY*(19)C1 s(1.79%)p9.40(16.84%)d45.43(81.37%)	0.000005494	-	3.127642187
44	RY*(20)C1 s(12.88%)p6.49(83.55%)d0.28(3.57%)	0.000001781	-	2.093231850
45	RY*(21)C1 s(7.32%)p1.24(9.04%)d11.43(83.64%)	0.000000230	-	1.654924836
46	RY*(22)C1 s(0.48%)p1.78(0.86%)d99.99(98.66%)	0.000000754	-	3.099148551
47	RY*(1)C2 s(28.38%)p2.52(71.51%)d0.00(0.11%)	0.011641539	-	0.941106110
48	RY*(2)C2 s(28.62%)p1.00(28.62%)d1.49(42.76%)	0.004139176	-	1.648102032
49	RY*(3)C2 s(11.49%)p6.55(75.29%)d1.15(13.22%)	0.001323250	-	1.498679909
50	RY*(4)C2 s(0.00%)p1.00(13.22%)d6.56(86.78%)	0.000905095	-	1.861217790
51	RY*(5)C2 s(0.00%)p1.00(62.63%)d0.60(37.37%)	0.000341271	-	0.772886653
52	RY*(6)C2 s(28.20%)p1.73(48.64%)d0.82(23.16%)	0.000263323	-	1.416804405
53	RY*(7)C2 s(14.68%)p5.23(76.81%)d0.58(8.51%)	0.000163571	-	1.367110984
54	RY*(8)C2 s(31.48%)p0.80(25.20%)d1.38(43.31%)	0.000061412	-	2.151066833
55	RY*(9)C2 s(32.69%)p2.04(66.60%)d0.02(0.71%)	0.000003235	-	2.154980693
56	RY*(10)C2 s(1.18%)p82.39(97.28%)d1.30(1.54%)	0.000002994	-	2.176030113
57	RY*(11)C2 s(4.50%)p5.29(23.78%)d15.95(71.72%)	0.000012575	-	3.323258046
58	RY*(12)C2 s(0.00%)p1.00(97.59%)d0.02(2.41%)	-0.000000000	-	2.391728606
59	RY*(13)C2 s(97.23%)p0.01(0.97%)d0.02(1.81%)	0.000000259	-	20.361891386
60	RY*(14)C2 s(4.13%)p1.15(4.76%)d22.06(91.11%)	0.000000679	-	2.758017786
61	RY*(15)C2 s(0.00%)p1.00(13.22%)d6.56(86.78%)	-0.000000000	-	2.346103895
62	RY*(16)C2 s(0.00%)p1.00(21.52%)d3.65(78.48%)	-0.000000000	-	1.979263103
63	RY*(17)C2 s(0.00%)p1.00(89.53%)d0.12(10.47%)	-0.000000000	-	0.900199694
64	RY*(18)C2 s(0.00%)p1.00(2.44%)d40.01(97.56%)	-0.000000000	-	2.772010101
65	RY*(19)C2 s(8.96%)p7.68(68.85%)d2.48(22.19%)	0.000004235	-	1.511664852
66	RY*(20)C2 s(4.62%)p0.97(4.46%)d19.70(90.93%)	0.000003398	-	2.729017075
67	RY*(21)C2 s(2.15%)p3.16(6.78%)d42.40(91.07%)	0.000000018	-	2.524441281
68	RY*(22)C2 s(1.23%)p0.91(1.13%)d79.13(97.64%)	0.000001388	-	2.497321279
69	RY*(1)O3 s(12.66%)p6.81(86.14%)d0.09(1.20%)	0.006047678	-	0.879505711
70	RY*(2)O3 s(0.00%)p1.00(94.25%)d0.06(5.75%)	0.001834015	-	0.518362358
71	RY*(3)O3 s(75.67%)p0.30(22.96%)d0.02(1.37%)	0.000969647	-	0.845564969
72	RY*(4)O3 s(22.90%)p1.60(36.66%)d1.77(40.45%)	0.000240065	-	1.649918424
73	RY*(5)O3 s(2.25%)p11.65(26.20%)d31.82(71.55%)	0.000122722	-	2.167798137
74	RY*(6)O3 s(0.15%)p99.99(61.53%)d99.99(38.31%)	0.000108732	-	1.248783862
75	RY*(7)O3 s(0.00%)p1.00(13.93%)d6.18(86.07%)	0.000079112	-	1.769891098
76	RY*(8)O3 s(10.30%)p8.70(89.60%)d0.01(0.10%)	0.000007248	-	1.391110772
77	RY*(9)O3 s(22.42%)p3.45(77.41%)d0.01(0.17%)	0.000002224	-	4.084103198
78	RY*(10)O3 s(34.29%)p0.85(29.29%)d1.06(36.43%)	0.000007682	-	1.940484081
79	RY*(11)O3 s(0.00%)p1.00(85.39%)d0.17(14.61%)	0.000000000	-	1.325744646
80	RY*(12)O3 s(0.00%)p1.00(99.26%)d0.01(0.74%)	-0.000000000	-	4.614196093
81	RY*(13)O3 s(2.76%)p20.00(55.24%)d15.20(41.99%)	0.000002408	-	1.478614031
82	RY*(14)O3 s(0.46%)p6.34(2.92%)d99.99(96.62%)	0.000000342	-	6.633406903
83	RY*(15)O3 s(0.03%)p99.99(98.02%)d68.33(1.95%)	0.000002655	-	4.764429766
84	RY*(16)O3 s(0.00%)p1.00(1.24%)d79.66(98.76%)	0.000000000	-	6.448113331
85	RY*(17)O3 s(0.00%)p1.00(4.85%)d19.64(95.15%)	-0.000000000	-	1.463020123
86	RY*(18)O3 s(0.00%)p1.00(1.47%)d67.08(98.53%)	0.000000000	-	6.659927016
87	RY*(19)O3 s(99.98%)p0.00(0.01%)d0.00(0.01%)	0.000000009	-	49.602654182
88	RY*(20)O3 s(0.16%)p20.42(3.25%)d99.99(96.59%)	0.000000406	-	6.557632645
89	RY*(21)O3 s(15.64%)p0.73(11.45%)d4.66(72.91%)	0.000001055	-	1.588055558
90	RY*(22)O3 s(0.27%)p1.02(0.28%)d99.99(99.45%)	0.000000180	-	6.773241603
91	RY*(1)H4 s(98.81%)p0.01(1.19%)	0.002152041	-	0.745315181
92	RY*(2)H4 s(49.52%)p1.02(50.48%)	0.000123795	-	2.033301352
93	RY*(3)H4 s(32.07%)p2.12(67.93%)	0.000087604	-	2.251409210
94	RY*(4)H4 s(0.00%)p1.00(100.00%)	0.000067634	-	1.684776200
95	RY*(5)H4 s(19.66%)p4.09(80.34%)	0.000031244	-	2.587239584
96	RY*(1)H5 s(99.65%)p0.00(0.35%)	0.001481020	-	0.579758822
97	RY*(2)H5 s(14.39%)p5.95(85.61%)	0.000166369	-	2.025768960
98	RY*(3)H5 s(1.36%)p72.69(98.64%)	0.000110091	-	2.101800905
99	RY*(4)H5 s(76.98%)p0.30(23.02%)	0.000079234	-	2.110863814
100	RY*(5)H5 s(7.66%)p12.05(92.34%)	0.000038518	-	2.814707024
101	RY*(1)O6 s(0.00%)p1.00(95.67%)d0.05(4.33%)	0.002081188	-	0.675437227
102	RY*(2)O6 s(2.71%)p33.55(90.90%)d2.36(6.39%)	0.001238326	-	0.857139093
103	RY*(3)O6 s(38.53%)p0.91(34.91%)d0.69(26.56%)	0.000208519	-	1.331458119
104	RY*(4)O6 s(28.19%)p1.60(44.98%)d0.95(26.83%)	0.000161431	-	1.321302742
105	RY*(5)O6 s(15.71%)p1.78(27.97%)d3.59(56.32%)	0.000085417	-	2.153477583
106	RY*(6)O6 s(0.00%)p1.00(12.74%)d6.85(87.26%)	0.000050711	-	1.722308937
107	RY*(7)O6 s(2.61%)p17.65(46.02%)d19.70(51.37%)	0.000025998	-	1.762352061
108	RY*(8)O6 s(0.27%)p99.99(55.10%)d99.99(44.63%)	0.000028069	-	1.726379214
109	RY*(9)O6 s(2.97%)p32.17(95.52%)d0.51(1.51%)	0.000000071	-	4.726030947
110	RY*(10)O6 s(83.07%)p0.05(4.32%)d0.15(12.61%)	0.000001566	-	2.245696991
111	RY*(11)O6 s(0.00%)p1.00(88.77%)d0.13(11.23%)	0.000000000	-	1.022114274
112	RY*(12)O6 s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.000000000	-	4.748287528
113	RY*(13)O6 s(3.93%)p14.34(56.30%)d10.13(39.77%)	0.000004547	-	1.309181036
114	RY*(14)O6 s(1.50%)p4.10(6.16%)d61.51(92.34%)	0.000001055	-	6.375283727
115	RY*(15)O6 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000000000	-	1.726364278
116	RY*(16)O6 s(0.00%)p1.00(2.16%)d45.22(97.84%)	-0.000000000	-	6.703942839
117	RY*(17)O6 s(0.39%)p99.99(94.95%)d12.08(4.66%)	0.000000731	-	4.546887013
118	RY*(18)O6 s(0.00%)p1.00(0.76%)d99.99(99.24%)	0.000000000	-	6.588804435
119	RY*(19)O6 s(99.86%)p0.00(0.07%)d0.00(0.08%)	0.000000019	-	49.264331253
120	RY*(20)O6 s(0.23%)p9.40(2.14%)d99.99(97.63%)	0.000000073	-	6.925305581
121	RY*(21)O6 s(19.96%)p2.06(41.04%)d1.95(39.00%)	0.000000922	-	1.315124456
122	RY*(22)O6 s(0.16%)p1.99(0.32%)d99.99(99.51%)	0.000000016	-	6.810544588
123	RY*(1)H7 s(96.15%)p0.04(3.85%)	0.002015072	-	1.425818730
124	RY*(2)H7 s(0.00%)p1.00(100.00%)	0.000823254	-	1.925228210
125	RY*(3)H7 s(71.91%)p0.39(28.09%)	0.000366870	-	1.845556141
126	RY*(4)H7 s(25.60%)p2.91(74.40%)	0.000290507	-	2.009614959
127	RY*(5)H7 s(6.40%)p14.63(93.60%)	0.000008373	-	2.656873780
128	RY*(1)H8 s(99.65%)p0.00(0.35%)	0.001481020	-	0.579758822
129	RY*(2)H8 s(14.39%)p5.95(85.61%)	0.000166369	-	2.025768959
130	RY*(3)H8 s(1.36%)p72.69(98.64%)	0.000110091	-	2.101800905
131	RY*(4)H8 s(76.98%)p0.30(23.02%)	0.000079234	-	2.110863814
132	RY*(5)H8 s(7.66%)p12.05(92.34%)	0.000038518	-	2.814707024

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	2204, 2205	1.991523746	-	-0.682685408
2	BD(1)C1-H5	2206, 2207	1.961305651	-	-0.535913185
3	BD(1)C1-O6	2208, 2209	1.996283478	-	-0.857465297
4	BD(1)C1-H8	2210, 2211	1.961305651	-	-0.535913185
5	BD(1)C2-O3	2212, 2213	1.997863408	-	-1.117838553
6	BD(2)C2-O3	2214, 2215	1.992199314	-	-0.417600513
7	BD(1)C2-H4	2216, 2217	1.986297912	-	-0.572604737
8	BD(1)O6-H7	2218, 2219	1.988650706	-	-0.727442166
9	CR(1)C1	2220	1.999257982	-	-10.126644934
10	CR(1)C2	2221	1.999535106	-	-10.166706930
11	CR(1)O3	2222	1.999753528	-	-18.892983307
12	CR(1)O6	2223	1.999791391	-	-18.935063205
13	LP(1)O3	2224	1.985606982	-	-0.735335673
14	LP(2)O3	2225	1.876058388	-	-0.306242992
15	LP(1)O6	2226	1.979473456	-	-0.617261841
16	LP(2)O6	2227	1.949116728	-	-0.314603027
17	RY*(1)C1	2228	0.004694775	-	0.879581083
18	RY*(2)C1	2229	0.001820683	-	1.520263521
19	RY*(3)C1	2230	0.001737839	-	1.078281886
20	RY*(4)C1	2231	0.001316417	-	1.086934238
21	RY*(5)C1	2232	0.000584598	-	1.288344598
22	RY*(6)C1	2233	0.000239727	-	1.555777469
23	RY*(7)C1	2234	0.000226469	-	1.867205521
24	RY*(8)C1	2235	0.000145694	-	1.372066224
25	RY*(9)C1	2236	0.000027792	-	1.282894193
26	RY*(10)C1	2237	-0.000000000	-	1.906534890
27	RY*(11)C1	2238	0.000000000	-	0.446622276
28	RY*(12)C1	2239	0.000000000	-	2.605620785
29	RY*(13)C1	2240	0.000001304	-	2.243073989
30	RY*(14)C1	2241	0.000000186	-	2.391464454
31	RY*(15)C1	2242	0.000000038	-	22.925011249
32	RY*(16)C1	2243	-0.000000000	-	1.689945915
33	RY*(17)C1	2244	0.000005496	-	0.524672670
34	RY*(18)C1	2245	-0.000000000	-	2.844019603
35	RY*(19)C1	2246	0.000005494	-	3.127642187
36	RY*(20)C1	2247	0.000001781	-	2.093231850
37	RY*(21)C1	2248	0.000000230	-	1.654924836
38	RY*(22)C1	2249	0.000000754	-	3.099148551
39	RY*(1)C2	2250	0.011641539	-	0.941106110
40	RY*(2)C2	2251	0.004139176	-	1.648102032
41	RY*(3)C2	2252	0.001323250	-	1.498679909
42	RY*(4)C2	2253	0.000905095	-	1.861217790
43	RY*(5)C2	2254	0.000341271	-	0.772886653
44	RY*(6)C2	2255	0.000263323	-	1.416804405
45	RY*(7)C2	2256	0.000163571	-	1.367110984
46	RY*(8)C2	2257	0.000061412	-	2.151066833
47	RY*(9)C2	2258	0.000003235	-	2.154980693
48	RY*(10)C2	2259	0.000002994	-	2.176030113
49	RY*(11)C2	2260	0.000012575	-	3.323258046
50	RY*(12)C2	2261	-0.000000000	-	2.391728606
51	RY*(13)C2	2262	0.000000259	-	20.361891386
52	RY*(14)C2	2263	0.000000679	-	2.758017786
53	RY*(15)C2	2264	-0.000000000	-	2.346103895
54	RY*(16)C2	2265	-0.000000000	-	1.979263103
55	RY*(17)C2	2266	-0.000000000	-	0.900199694
56	RY*(18)C2	2267	-0.000000000	-	2.772010101
57	RY*(19)C2	2268	0.000004235	-	1.511664852
58	RY*(20)C2	2269	0.000003398	-	2.729017075
59	RY*(21)C2	2270	0.000000018	-	2.524441281
60	RY*(22)C2	2271	0.000001388	-	2.497321279
61	RY*(1)O3	2272	0.006047678	-	0.879505711
62	RY*(2)O3	2273	0.001834015	-	0.518362358
63	RY*(3)O3	2274	0.000969647	-	0.845564969
64	RY*(4)O3	2275	0.000240065	-	1.649918424
65	RY*(5)O3	2276	0.000122722	-	2.167798137
66	RY*(6)O3	2277	0.000108732	-	1.248783862
67	RY*(7)O3	2278	0.000079112	-	1.769891098
68	RY*(8)O3	2279	0.000007248	-	1.391110772
69	RY*(9)O3	2280	0.000002224	-	4.084103198
70	RY*(10)O3	2281	0.000007682	-	1.940484081
71	RY*(11)O3	2282	0.000000000	-	1.325744646
72	RY*(12)O3	2283	-0.000000000	-	4.614196093
73	RY*(13)O3	2284	0.000002408	-	1.478614031
74	RY*(14)O3	2285	0.000000342	-	6.633406903
75	RY*(15)O3	2286	0.000002655	-	4.764429766
76	RY*(16)O3	2287	0.000000000	-	6.448113331
77	RY*(17)O3	2288	-0.000000000	-	1.463020123
78	RY*(18)O3	2289	0.000000000	-	6.659927016
79	RY*(19)O3	2290	0.000000009	-	49.602654182
80	RY*(20)O3	2291	0.000000406	-	6.557632645
81	RY*(21)O3	2292	0.000001055	-	1.588055558
82	RY*(22)O3	2293	0.000000180	-	6.773241603
83	RY*(1)H4	2294	0.002152041	-	0.745315181
84	RY*(2)H4	2295	0.000123795	-	2.033301352
85	RY*(3)H4	2296	0.000087604	-	2.251409210
86	RY*(4)H4	2297	0.000067634	-	1.684776200
87	RY*(5)H4	2298	0.000031244	-	2.587239584
88	RY*(1)H5	2299	0.001481020	-	0.579758822
89	RY*(2)H5	2300	0.000166369	-	2.025768960
90	RY*(3)H5	2301	0.000110091	-	2.101800905
91	RY*(4)H5	2302	0.000079234	-	2.110863814
92	RY*(5)H5	2303	0.000038518	-	2.814707024
93	RY*(1)O6	2304	0.002081188	-	0.675437227
94	RY*(2)O6	2305	0.001238326	-	0.857139093
95	RY*(3)O6	2306	0.000208519	-	1.331458119
96	RY*(4)O6	2307	0.000161431	-	1.321302742
97	RY*(5)O6	2308	0.000085417	-	2.153477583
98	RY*(6)O6	2309	0.000050711	-	1.722308937
99	RY*(7)O6	2310	0.000025998	-	1.762352061
100	RY*(8)O6	2311	0.000028069	-	1.726379214
101	RY*(9)O6	2312	0.000000071	-	4.726030947
102	RY*(10)O6	2313	0.000001566	-	2.245696991
103	RY*(11)O6	2314	0.000000000	-	1.022114274
104	RY*(12)O6	2315	0.000000000	-	4.748287528
105	RY*(13)O6	2316	0.000004547	-	1.309181036
106	RY*(14)O6	2317	0.000001055	-	6.375283727
107	RY*(15)O6	2318	0.000000000	-	1.726364278
108	RY*(16)O6	2319	-0.000000000	-	6.703942839
109	RY*(17)O6	2320	0.000000731	-	4.546887013
110	RY*(18)O6	2321	0.000000000	-	6.588804435
111	RY*(19)O6	2322	0.000000019	-	49.264331253
112	RY*(20)O6	2323	0.000000073	-	6.925305581
113	RY*(21)O6	2324	0.000000922	-	1.315124456
114	RY*(22)O6	2325	0.000000016	-	6.810544588
115	RY*(1)H7	2326	0.002015072	-	1.425818730
116	RY*(2)H7	2327	0.000823254	-	1.925228210
117	RY*(3)H7	2328	0.000366870	-	1.845556141
118	RY*(4)H7	2329	0.000290507	-	2.009614959
119	RY*(5)H7	2330	0.000008373	-	2.656873780
120	RY*(1)H8	2331	0.001481020	-	0.579758822
121	RY*(2)H8	2332	0.000166369	-	2.025768959
122	RY*(3)H8	2333	0.000110091	-	2.101800905
123	RY*(4)H8	2334	0.000079234	-	2.110863814
124	RY*(5)H8	2335	0.000038518	-	2.814707024
125	BD*(1)C1-C2		0.063800968	-	0.363294452
126	BD*(1)C1-H5		0.028012669	-	0.337078661
127	BD*(1)C1-O6		0.007634204	-	0.288105863
128	BD*(1)C1-H8		0.028012669	-	0.337078661
129	BD*(1)C2-O3		0.005510829	-	0.593580796
130	BD*(2)C2-O3		0.068899259	-	-0.023136798
131	BD*(1)C2-H4		0.063147022	-	0.325600999
132	BD*(1)O6-H7		0.018250553	-	0.412814569

O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE')