WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO7Read)
Method	B3LYP
Stoichiometry	C3H4O
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-191.944390215 Hartree
Dipole Moment	3.0490 Debye
Server	batch (128215)
CPU time	12.2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	20.2474524	0.67538231399
b	7.4826760	0.24959520496
c	5.8922287	0.19654359350

Atom	Symbol	Charge
1	C	-0.111700
2	C	0.161817
3	C	-0.111700
4	H	0.110143
5	H	0.110143
6	O	-0.378989
7	H	0.110143
8	H	0.110143

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1	2	-	-19.14091
2	A1	2	-	-10.28177
3	A1	2	-	-10.19941
4	B2	2	-	-10.19923
5	A1	2	-	-1.06862
6	A1	2	-	-0.87723
7	B2	2	-	-0.64126
8	A1	2	-	-0.56264
9	B1	2	-	-0.51236
10	A1	2	-	-0.48177
11	B2	2	-	-0.43223
12	A2	2	-	-0.40343
13	B1	2	-	-0.38677
14	A1	2	-	-0.34065
15	B2	2	-	-0.25117
16	B1	0	-	-0.04773
17	A1	0	-	0.00181
18	B2	0	-	0.01895
19	B1	0	-	0.03804
20	A1	0	-	0.03809
21	A1	0	-	0.06621
22	B2	0	-	0.06996
23	A2	0	-	0.07324
24	A1	0	-	0.07976
25	B1	0	-	0.08933
26	B2	0	-	0.11512
27	B2	0	-	0.13563
28	A1	0	-	0.14912
29	B2	0	-	0.16724
30	A1	0	-	0.18397
31	B1	0	-	0.19265
32	A1	0	-	0.20027
33	A2	0	-	0.22033
34	B2	0	-	0.24756
35	B1	0	-	0.27542
36	A1	0	-	0.28065
37	B2	0	-	0.28334
38	A1	0	-	0.29974
39	B2	0	-	0.32131
40	A1	0	-	0.37893
41	B1	0	-	0.41152
42	A1	0	-	0.43769
43	B2	0	-	0.44859
44	A2	0	-	0.46463
45	B1	0	-	0.5251
46	A1	0	-	0.52904
47	B2	0	-	0.55713
48	B1	0	-	0.57398
49	A1	0	-	0.59022
50	B2	0	-	0.61649
51	A2	0	-	0.61689
52	A1	0	-	0.64719
53	B2	0	-	0.65485
54	B1	0	-	0.74104
55	A1	0	-	0.76226
56	A1	0	-	0.76531
57	A2	0	-	0.88901
58	A1	0	-	0.92549
59	B2	0	-	0.93739
60	A2	0	-	0.93871
61	B1	0	-	0.95646
62	A1	0	-	0.96367
63	A1	0	-	1.09355
64	A2	0	-	1.0943
65	B2	0	-	1.09964
66	B1	0	-	1.10855
67	B2	0	-	1.16604
68	B2	0	-	1.18051
69	B1	0	-	1.23036
70	A1	0	-	1.23357
71	B2	0	-	1.27909
72	A1	0	-	1.30821
73	B2	0	-	1.48371
74	A1	0	-	1.51118
75	A2	0	-	1.59924
76	A1	0	-	1.65023
77	B1	0	-	1.66359
78	B2	0	-	1.75607
79	A1	0	-	1.75942
80	B1	0	-	1.85873
81	A2	0	-	1.90826
82	A1	0	-	2.03572
83	B1	0	-	2.15109
84	A1	0	-	2.18959
85	B2	0	-	2.19171
86	A2	0	-	2.28296
87	A1	0	-	2.30831
88	B2	0	-	2.33164
89	B1	0	-	2.35877
90	A2	0	-	2.37659
91	B1	0	-	2.54511
92	B2	0	-	2.55464
93	A1	0	-	2.5744
94	B2	0	-	2.74054
95	A1	0	-	2.74191
96	A1	0	-	2.80596
97	A2	0	-	2.84482
98	B1	0	-	2.90217
99	B2	0	-	2.93473
100	A1	0	-	3.04238
101	B1	0	-	3.08726
102	B2	0	-	3.11524
103	A2	0	-	3.15235
104	A1	0	-	3.1592
105	B1	0	-	3.30922
106	B2	0	-	3.39095
107	A2	0	-	3.39602
108	A2	0	-	3.42097
109	A1	0	-	3.42702
110	B1	0	-	3.46927
111	B2	0	-	3.5729
112	A1	0	-	3.60963
113	B2	0	-	3.67558
114	A1	0	-	3.72306
115	A1	0	-	3.8852
116	B2	0	-	4.00585
117	B1	0	-	4.09522
118	A2	0	-	4.22352
119	A1	0	-	4.39633
120	B2	0	-	4.80376
121	B1	0	-	5.05465
122	B2	0	-	5.2157
123	A1	0	-	5.95708
124	A1	0	-	6.78173
125	A2	0	-	6.79068
126	B1	0	-	7.10533
127	B2	0	-	7.20611
128	A1	0	-	7.21236
129	B2	0	-	23.88154
130	A1	0	-	23.97727
131	A1	0	-	24.17236
132	A1	0	-	49.9905
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.50289
2	C	0.58966
3	C	-0.50289
4	H	0.23007
5	H	0.23007
6	O	-0.50415
7	H	0.23007
8	H	0.23007

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1s)	1.999985082	-	-10.199210882
2	C1 Val(2s)	1.062683335	-	-0.201556727
3	C1 Ryd(3s)	0.001086470	-	1.371690824
4	C1 Ryd(4s)	0.000829821	-	3.931257735
5	C1 Ryd(5s)	0.000001516	-	20.259914003
6	C1 Val(2p)	1.227168502	-	-0.114382458
7	C1 Ryd(3p)	0.000866080	-	0.670872077
8	C1 Ryd(4p)	0.000061138	-	0.702292553
9	C1 Ryd(5p)	0.000018114	-	2.679837076
10	C1 Val(2p)	1.018165198	-	-0.102337827
11	C1 Ryd(3p)	0.002365695	-	0.591610312
12	C1 Ryd(4p)	0.000242380	-	1.298052459
13	C1 Ryd(5p)	0.000056484	-	2.815799758
14	C1 Val(2p)	1.181369684	-	-0.119036021
15	C1 Ryd(3p)	0.001060126	-	0.496411701
16	C1 Ryd(4p)	0.000268376	-	1.727402146
17	C1 Ryd(5p)	0.000010882	-	2.804037573
18	C1 Ryd(3d)	0.000313639	-	1.504381438
19	C1 Ryd(4d)	0.000176235	-	3.364429268
20	C1 Ryd(3d)	0.000117130	-	1.374826154
21	C1 Ryd(4d)	0.000062417	-	3.088260395
22	C1 Ryd(3d)	0.001584430	-	1.715721034
23	C1 Ryd(4d)	0.000142831	-	3.233055089
24	C1 Ryd(3d)	0.002473908	-	1.728557185
25	C1 Ryd(4d)	0.000037787	-	3.484191210
26	C1 Ryd(3d)	0.001683731	-	1.687908103
27	C1 Ryd(4d)	0.000056418	-	3.347875718
28	C2 Cor(1s)	1.999984318	-	-10.281660547
29	C2 Val(2s)	0.780354421	-	-0.106054889
30	C2 Ryd(3s)	0.012376633	-	1.226375510
31	C2 Ryd(4s)	0.000178858	-	4.609547780
32	C2 Ryd(5s)	0.000007657	-	6.483098632
33	C2 Val(2p)	0.703122022	-	-0.124486124
34	C2 Ryd(3p)	0.001776015	-	0.736153910
35	C2 Ryd(4p)	0.000243123	-	0.737418314
36	C2 Ryd(5p)	0.000023618	-	1.980995524
37	C2 Val(2p)	1.049050669	-	-0.082885622
38	C2 Ryd(3p)	0.000691619	-	0.987793914
39	C2 Ryd(4p)	0.000121753	-	1.583067525
40	C2 Ryd(5p)	0.000126638	-	1.886647143
41	C2 Val(2p)	0.839963933	-	0.041333618
42	C2 Ryd(3p)	0.015848830	-	1.374202742
43	C2 Ryd(4p)	0.000227703	-	3.616676685
44	C2 Ryd(5p)	0.000020299	-	3.540952054
45	C2 Ryd(4d)	0.000095331	-	2.667591912
46	C2 Ryd(3d)	0.000002189	-	1.828355652
47	C2 Ryd(4d)	0.001011363	-	2.698304328
48	C2 Ryd(3d)	0.000029818	-	2.273056483
49	C2 Ryd(4d)	0.002515063	-	2.896772939
50	C2 Ryd(3d)	0.000078600	-	2.877230147
51	C2 Ryd(4d)	0.000203266	-	2.657068522
52	C2 Ryd(3d)	0.000039260	-	1.854488612
53	C2 Ryd(4d)	0.001822068	-	3.128461036
54	C2 Ryd(3d)	0.000426590	-	3.257209288
55	C3 Cor(1s)	1.999985082	-	-10.199210882
56	C3 Val(2s)	1.062683335	-	-0.201556727
57	C3 Ryd(3s)	0.001086470	-	1.371690823
58	C3 Ryd(4s)	0.000829821	-	3.931257744
59	C3 Ryd(5s)	0.000001516	-	20.259913995
60	C3 Val(2p)	1.227168502	-	-0.114382458
61	C3 Ryd(3p)	0.000866080	-	0.670872077
62	C3 Ryd(4p)	0.000061138	-	0.702292553
63	C3 Ryd(5p)	0.000018114	-	2.679837077
64	C3 Val(2p)	1.018165198	-	-0.102337827
65	C3 Ryd(3p)	0.002365695	-	0.591610312
66	C3 Ryd(4p)	0.000242380	-	1.298052459
67	C3 Ryd(5p)	0.000056484	-	2.815799758
68	C3 Val(2p)	1.181369684	-	-0.119036021
69	C3 Ryd(3p)	0.001060126	-	0.496411701
70	C3 Ryd(4p)	0.000268376	-	1.727402146
71	C3 Ryd(5p)	0.000010882	-	2.804037574
72	C3 Ryd(3d)	0.000313639	-	1.504381438
73	C3 Ryd(4d)	0.000176235	-	3.364429268
74	C3 Ryd(3d)	0.000117130	-	1.374826154
75	C3 Ryd(4d)	0.000062417	-	3.088260395
76	C3 Ryd(3d)	0.001584430	-	1.715721034
77	C3 Ryd(4d)	0.000142831	-	3.233055089
78	C3 Ryd(3d)	0.002473908	-	1.728557185
79	C3 Ryd(4d)	0.000037787	-	3.484191210
80	C3 Ryd(3d)	0.001683731	-	1.687908103
81	C3 Ryd(4d)	0.000056418	-	3.347875718
82	H4 Val(1s)	0.767997063	-	0.032465280
83	H4 Ryd(2s)	0.001129663	-	0.405605627
84	H4 Ryd(3s)	0.000089231	-	2.376148178
85	H4 Ryd(2p)	0.000414822	-	2.315008070
86	H4 Ryd(2p)	0.000152771	-	2.147452962
87	H4 Ryd(2p)	0.000149462	-	1.946890391
88	H5 Val(1s)	0.767997063	-	0.032465280
89	H5 Ryd(2s)	0.001129663	-	0.405605627
90	H5 Ryd(3s)	0.000089231	-	2.376148178
91	H5 Ryd(2p)	0.000414822	-	2.315008070
92	H5 Ryd(2p)	0.000152771	-	2.147452962
93	H5 Ryd(2p)	0.000149462	-	1.946890391
94	O6 Cor(1s)	1.999994547	-	-19.140113187
95	O6 Val(2s)	1.696496296	-	-0.677261270
96	O6 Ryd(4s)	0.001373069	-	2.184088210
97	O6 Ryd(3s)	0.000110760	-	1.410965090
98	O6 Ryd(5s)	0.000000099	-	48.992393887
99	O6 Val(2p)	1.352987226	-	-0.265120135
100	O6 Ryd(3p)	0.000369845	-	0.571523507
101	O6 Ryd(4p)	0.000002310	-	0.882879662
102	O6 Ryd(5p)	0.000007118	-	4.993992501
103	O6 Val(2p)	1.847323490	-	-0.278244379
104	O6 Ryd(3p)	0.004564953	-	0.631564402
105	O6 Ryd(4p)	0.000016363	-	0.944367348
106	O6 Ryd(5p)	0.000002762	-	5.151661042
107	O6 Val(2p)	1.582407440	-	-0.295984596
108	O6 Ryd(3p)	0.000521973	-	0.827474879
109	O6 Ryd(4p)	0.000303403	-	1.037441089
110	O6 Ryd(5p)	0.000031002	-	5.645042222
111	O6 Ryd(3d)	0.000011998	-	1.602590510
112	O6 Ryd(4d)	0.000000240	-	6.732259272
113	O6 Ryd(3d)	0.004789980	-	1.845846138
114	O6 Ryd(4d)	0.000005812	-	7.044688187
115	O6 Ryd(3d)	0.004919927	-	1.935222747
116	O6 Ryd(4d)	0.000058261	-	7.122422281
117	O6 Ryd(3d)	0.000037833	-	1.598453425
118	O6 Ryd(4d)	0.000000363	-	6.721791671
119	O6 Ryd(3d)	0.007801147	-	2.341637810
120	O6 Ryd(4d)	0.000013257	-	7.126006217
121	H7 Val(1s)	0.767997063	-	0.032465280
122	H7 Ryd(2s)	0.001129663	-	0.405605627
123	H7 Ryd(3s)	0.000089231	-	2.376148178
124	H7 Ryd(2p)	0.000414822	-	2.315008070
125	H7 Ryd(2p)	0.000152771	-	2.147452962
126	H7 Ryd(2p)	0.000149462	-	1.946890391
127	H8 Val(1s)	0.767997063	-	0.032465280
128	H8 Ryd(2s)	0.001129663	-	0.405605627
129	H8 Ryd(3s)	0.000089231	-	2.376148178
130	H8 Ryd(2p)	0.000414822	-	2.315008070
131	H8 Ryd(2p)	0.000152771	-	2.147452962
132	H8 Ryd(2p)	0.000149462	-	1.946890391

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	CR(1)C1 s(100.00%)	1.999985082	-	-10.199210882
2	CR(1)C2 s(100.00%)	1.999984318	-	-10.281660547
3	CR(1)C3 s(100.00%)	1.999985082	-	-10.199210882
4	CR(1)O6 s(100.00%)	1.999994547	-	-19.140113187
5	LP(1)O6 s(58.01%)p0.72(41.91%)d0.00(0.09%)	1.978716696	-	-0.573464763
6	LP(2)O6 s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.852868730	-	-0.282225249
7	BD(1)C1(C2) 1s(23.59%)p3.23(76.22%)d0.01(0.19%)	1.085960399	-	-0.100254651
8	BD(1)C2(C1) 2s(32.03%)p2.12(67.91%)d0.00(0.06%)	0.974424374	-	-0.093147802
9	BD(1)C1(C3) 1s(19.06%)p4.23(80.72%)d0.01(0.22%)	0.978325951	-	-0.107836223
10	BD(1)C3(C1) 3s(19.06%)p4.23(80.72%)d0.01(0.22%)	0.978325951	-	-0.107836223
11	BD(1)C1(H7) 1s(28.63%)p2.49(71.30%)d0.00(0.07%)	1.216543197	-	-0.157044702
12	BD(1)H7(C1) 7s(99.94%)p0.00(0.06%)	0.768440339	-	0.033959825
13	BD(1)C1(H8) 1s(28.63%)p2.49(71.30%)d0.00(0.07%)	1.216543197	-	-0.157044702
14	BD(1)H8(C1) 8s(99.94%)p0.00(0.06%)	0.768440339	-	0.033959825
15	BD(1)C2(C3) 2s(32.03%)p2.12(67.91%)d0.00(0.06%)	0.974424374	-	-0.093147802
16	BD(1)C3(C2) 3s(23.59%)p3.23(76.22%)d0.01(0.19%)	1.085960399	-	-0.100254651
17	BD(1)C2(O6) 2s(36.27%)p1.75(63.61%)d0.00(0.12%)	0.726802989	-	0.077041860
18	BD(1)O6(C2) 6s(41.95%)p1.37(57.58%)d0.01(0.47%)	1.308821626	-	-0.393864924
19	BD(2)C2(O6) 2s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.704185258	-	-0.125179533
20	BD(2)O6(C2) 6s(0.00%)p1.00(99.65%)d0.00(0.35%)	1.358025540	-	-0.267027912
21	BD(1)C3(H4) 3s(28.63%)p2.49(71.30%)d0.00(0.07%)	1.216543197	-	-0.157044702
22	BD(1)H4(C3) 4s(99.94%)p0.00(0.06%)	0.768440339	-	0.033959825
23	BD(1)C3(H5) 3s(28.63%)p2.49(71.30%)d0.00(0.07%)	1.216543197	-	-0.157044702
24	BD(1)H5(C3) 5s(99.94%)p0.00(0.06%)	0.768440339	-	0.033959825
25	RY(1)C1 s(27.23%)p2.31(62.80%)d0.37(9.97%)	0.003240890	-	0.974272206
26	RY(2)C1 s(0.00%)p1.00(80.65%)d0.24(19.35%)	0.000921010	-	1.077152922
27	RY(3)C1 s(4.44%)p20.06(89.11%)d1.45(6.45%)	0.000643777	-	1.073611819
28	RY(4)C1 s(40.28%)p1.34(53.97%)d0.14(5.75%)	0.000423635	-	1.875419476
29	RY(5)C1 s(1.93%)p26.47(51.09%)d24.34(46.98%)	0.000184998	-	2.548070033
30	RY(6)C1 s(0.00%)p1.00(12.64%)d6.91(87.36%)	0.000095041	-	1.385802763
31	RY(7)C1 s(8.85%)p2.47(21.85%)d7.83(69.30%)	0.000015736	-	1.911411700
32	RY(8)C1 s(9.86%)p0.98(9.65%)d8.16(80.49%)	0.000003084	-	2.643817406
33	RY(9)C1 s(4.64%)p9.37(43.46%)d11.18(51.90%)	0.000000000	-	2.962732085
34	RY(10)C1 s(0.14%)p98.79(13.59%)d99.99(86.27%)	0.000000000	-	1.438990698
35	RY(11)C1 s(14.48%)p4.43(64.15%)d1.48(21.36%)	0.000000000	-	5.849641396
36	RY(12)C1 s(58.65%)p0.55(32.03%)d0.16(9.32%)	0.000000000	-	6.151992710
37	RY(13)C1 s(49.13%)p0.78(38.38%)d0.25(12.48%)	0.000000078	-	8.707204489
38	RY(14)C1 s(15.49%)p2.28(35.28%)d3.18(49.23%)	0.000000499	-	1.718884983
39	RY(15)C1 s(27.46%)p1.45(39.77%)d1.19(32.77%)	0.000000836	-	2.399406790
40	RY(16)C1 s(28.31%)p1.84(52.08%)d0.69(19.61%)	0.000000000	-	4.497196388
41	RY(17)C1 s(5.44%)p4.18(22.76%)d13.19(71.80%)	0.000000000	-	2.888866878
42	RY(18)C1 s(2.56%)p22.82(58.42%)d15.24(39.02%)	0.000000000	-	1.818435215
43	RY(19)C1 s(0.29%)p99.99(33.59%)d99.99(66.12%)	0.000000000	-	3.262813928
44	RY(20)C1 s(0.39%)p32.00(12.56%)d99.99(87.05%)	0.000000000	-	2.843754805
45	RY(21)C1 s(0.38%)p14.84(5.57%)d99.99(94.05%)	0.000000000	-	2.917308448
46	RY(22)C1 s(0.13%)p99.99(67.05%)d99.99(32.82%)	0.000000000	-	2.916463918
47	RY(1)C2 s(41.56%)p1.37(56.98%)d0.04(1.46%)	0.019730129	-	0.921502784
48	RY(2)C2 s(40.08%)p0.94(37.56%)d0.56(22.36%)	0.005272248	-	2.523840734
49	RY(3)C2 s(0.00%)p1.00(21.39%)d3.68(78.61%)	0.003018706	-	2.526342373
50	RY(4)C2 s(0.00%)p1.00(68.10%)d0.47(31.90%)	0.002020701	-	1.236834213
51	RY(5)C2 s(0.00%)p1.00(69.66%)d0.44(30.34%)	0.000238280	-	2.566331474
52	RY(6)C2 s(17.84%)p0.91(16.29%)d3.69(65.87%)	0.000137413	-	3.191713607
53	RY(7)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000097521	-	2.343788626
54	RY(8)C2 s(0.02%)p99.99(87.26%)d99.99(12.72%)	0.000000000	-	0.734547613
55	RY(9)C2 s(7.93%)p5.14(40.72%)d6.48(51.36%)	0.000000000	-	2.459150488
56	RY(10)C2 s(30.04%)p1.73(51.85%)d0.60(18.11%)	0.000000000	-	1.397717184
57	RY(11)C2 s(43.74%)p0.79(34.57%)d0.50(21.69%)	0.000000000	-	1.339709473
58	RY(12)C2 s(45.49%)p0.31(14.11%)d0.89(40.40%)	0.000000470	-	7.175682941
59	RY(13)C2 s(0.00%)p1.00(40.18%)d1.49(59.82%)	0.000001155	-	2.023396283
60	RY(14)C2 s(17.35%)p3.43(59.58%)d1.33(23.07%)	0.000001624	-	3.989236730
61	RY(15)C2 s(7.42%)p3.45(25.62%)d9.03(66.97%)	0.000002096	-	3.740064231
62	RY(16)C2 s(17.88%)p3.72(66.59%)d0.87(15.52%)	0.000000000	-	1.844827117
63	RY(17)C2 s(12.30%)p2.45(30.11%)d4.68(57.59%)	0.000000000	-	4.122748246
64	RY(18)C2 s(17.98%)p1.98(35.64%)d2.58(46.38%)	0.000000000	-	2.098022723
65	RY(19)C2 s(0.01%)p1.00(5.89%)d15.98(94.10%)	0.000000000	-	1.714787883
66	RY(20)C2 s(0.01%)p99.99(91.61%)d99.99(8.38%)	0.000000000	-	2.409689755
67	RY(21)C2 s(0.00%)p1.00(31.32%)d2.19(68.68%)	0.000000000	-	2.580328274
68	RY(22)C2 s(0.03%)p99.99(15.67%)d99.99(84.31%)	0.000000000	-	1.923546158
69	RY(1)C3 s(27.23%)p2.31(62.80%)d0.37(9.97%)	0.003240890	-	0.974272206
70	RY(2)C3 s(0.00%)p1.00(80.65%)d0.24(19.35%)	0.000921010	-	1.077152922
71	RY(3)C3 s(4.44%)p20.06(89.11%)d1.45(6.45%)	0.000643777	-	1.073611817
72	RY(4)C3 s(40.28%)p1.34(53.97%)d0.14(5.75%)	0.000423635	-	1.875419481
73	RY(5)C3 s(1.93%)p26.47(51.09%)d24.34(46.98%)	0.000184998	-	2.548070027
74	RY(6)C3 s(0.00%)p1.00(12.64%)d6.91(87.36%)	0.000095041	-	1.385802763
75	RY(7)C3 s(8.85%)p2.47(21.85%)d7.83(69.30%)	0.000015736	-	1.911411698
76	RY(8)C3 s(9.86%)p0.98(9.65%)d8.16(80.49%)	0.000003084	-	2.643817336
77	RY(9)C3 s(0.80%)p80.56(64.16%)d44.00(35.05%)	0.000000000	-	0.941927463
78	RY(10)C3 s(3.21%)p3.96(12.72%)d26.18(84.07%)	0.000000000	-	3.676539472
79	RY(11)C3 s(13.84%)p5.68(78.60%)d0.55(7.56%)	0.000000000	-	2.589436267
80	RY(12)C3 s(59.36%)p0.47(28.09%)d0.21(12.54%)	0.000000000	-	7.795028808
81	RY(13)C3 s(49.13%)p0.78(38.38%)d0.25(12.48%)	0.000000078	-	8.707302638
82	RY(14)C3 s(15.49%)p2.28(35.28%)d3.18(49.23%)	0.000000499	-	1.718887881
83	RY(15)C3 s(27.46%)p1.45(39.77%)d1.19(32.77%)	0.000000836	-	2.399404829
84	RY(16)C3 s(12.08%)p2.79(33.68%)d4.49(54.24%)	0.000000000	-	2.767751324
85	RY(17)C3 s(24.20%)p1.13(27.32%)d2.00(48.48%)	0.000000000	-	6.465410580
86	RY(18)C3 s(0.47%)p99.99(71.56%)d58.89(27.96%)	0.000000000	-	2.159843983
87	RY(19)C3 s(0.81%)p29.85(24.11%)d92.96(75.08%)	0.000000000	-	3.071600946
88	RY(20)C3 s(0.14%)p17.47(2.40%)d99.99(97.47%)	0.000000000	-	2.835198169
89	RY(21)C3 s(0.04%)p99.99(30.99%)d99.99(68.97%)	0.000000000	-	2.807913890
90	RY(22)C3 s(0.47%)p67.16(31.63%)d99.99(67.90%)	0.000000000	-	2.437446557
91	RY(1)H4 s(97.33%)p0.03(2.67%)	0.001162790	-	0.465334643
92	RY(2)H4 s(32.62%)p2.07(67.38%)	0.000171227	-	2.203068424
93	RY(3)H4 s(18.15%)p4.51(81.85%)	0.000129906	-	2.100684947
94	RY(4)H4 s(42.07%)p1.38(57.93%)	0.000025494	-	2.181000104
95	RY(5)H4 s(9.88%)p9.12(90.12%)	0.000003257	-	2.239522564
96	RY(1)H5 s(97.33%)p0.03(2.67%)	0.001162790	-	0.465334643
97	RY(2)H5 s(32.62%)p2.07(67.38%)	0.000171227	-	2.203068424
98	RY(3)H5 s(18.15%)p4.51(81.85%)	0.000129906	-	2.100684946
99	RY(4)H5 s(42.07%)p1.38(57.93%)	0.000025494	-	2.181000104
100	RY(5)H5 s(9.88%)p9.12(90.12%)	0.000003257	-	2.239522564
101	RY(1)O6 s(0.00%)p1.00(98.63%)d0.01(1.37%)	0.004004141	-	0.749326629
102	RY(2)O6 s(72.15%)p0.38(27.18%)d0.01(0.67%)	0.001387160	-	1.568791746
103	RY(3)O6 s(72.97%)p0.26(19.10%)d0.11(7.93%)	0.000161907	-	1.275143796
104	RY(4)O6 s(0.00%)p1.00(90.54%)d0.10(9.46%)	0.000136752	-	0.872326695
105	RY(5)O6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000012238	-	1.564693114
106	RY(6)O6 s(0.00%)p1.00(56.34%)d0.77(43.66%)	0.000012670	-	1.416001817
107	RY(7)O6 s(1.08%)p90.26(97.42%)d1.40(1.51%)	0.000005953	-	3.324467108
108	RY(8)O6 s(7.04%)p1.42(10.00%)d11.79(82.97%)	0.000002830	-	2.339260764
109	RY(9)O6 s(0.04%)p14.14(0.59%)d99.99(99.37%)	0.000000000	-	6.096031640
110	RY(10)O6 s(0.26%)p72.01(19.05%)d99.99(80.69%)	0.000000000	-	2.820492953
111	RY(11)O6 s(0.01%)p99.99(99.70%)d22.90(0.29%)	0.000000000	-	3.564268100
112	RY(12)O6 s(8.63%)p9.63(83.18%)d0.95(8.19%)	0.000000000	-	5.524491926
113	RY(13)O6 s(22.22%)p2.90(64.39%)d0.60(13.39%)	0.000000000	-	3.238047846
114	RY(14)O6 s(9.27%)p0.40(3.69%)d9.39(87.04%)	0.000000079	-	4.305167490
115	RY(15)O6 s(0.00%)p1.00(49.91%)d1.00(50.09%)	0.000000215	-	2.982879002
116	RY(16)O6 s(6.83%)p9.83(67.17%)d3.80(26.00%)	0.000000391	-	6.082847840
117	RY(17)O6 s(14.41%)p0.90(12.92%)d5.04(72.68%)	0.000000000	-	5.255231858
118	RY(18)O6 s(4.28%)p19.88(85.08%)d2.49(10.64%)	0.000000000	-	4.563439064
119	RY(19)O6 s(80.16%)p0.15(12.17%)d0.10(7.67%)	0.000000000	-	40.494139400
120	RY(20)O6 s(0.38%)p3.55(1.36%)d99.99(98.26%)	0.000000000	-	6.545617911
121	RY(21)O6 s(0.28%)p7.19(2.04%)d99.99(97.68%)	0.000000000	-	6.401077042
122	RY(22)O6 s(0.03%)p24.92(0.67%)d99.99(99.31%)	0.000000000	-	6.360540826
123	RY(1)H7 s(97.33%)p0.03(2.67%)	0.001162790	-	0.465334644
124	RY(2)H7 s(32.62%)p2.07(67.38%)	0.000171227	-	2.203068424
125	RY(3)H7 s(18.15%)p4.51(81.85%)	0.000129906	-	2.100684946
126	RY(4)H7 s(42.07%)p1.38(57.93%)	0.000025494	-	2.181000104
127	RY(5)H7 s(9.88%)p9.12(90.12%)	0.000003257	-	2.239522564
128	RY(1)H8 s(97.33%)p0.03(2.67%)	0.001162790	-	0.465334643
129	RY(2)H8 s(32.62%)p2.07(67.38%)	0.000171227	-	2.203068424
130	RY(3)H8 s(18.15%)p4.51(81.85%)	0.000129906	-	2.100684946
131	RY(4)H8 s(42.07%)p1.38(57.93%)	0.000025494	-	2.181000104
132	RY(5)H8 s(9.88%)p9.12(90.12%)	0.000003257	-	2.239522564

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	CR(1)C1	1	1.999985082	-	-10.199210882
2	CR(1)C2	2	1.999984318	-	-10.281660547
3	CR(1)C3	3	1.999985082	-	-10.199210882
4	CR(1)O6	4	1.999994547	-	-19.140113187
5	LP(1)O6	5	1.978716696	-	-0.573464763
6	LP(2)O6	6	1.852868730	-	-0.282225249
7	BD(1)C1-C2	7, 8	1.975707874	-	-0.546404230
8	BD(1)C1-C3	9, 10	1.935857137	-	-0.454340321
9	BD(1)C1-H7	11, 12	1.973500157	-	-0.510270061
10	BD(1)C1-H8	13, 14	1.973500157	-	-0.510270061
11	BD(1)C2-C3	15, 16	1.975707874	-	-0.546404230
12	BD(1)C2-O6	17, 18	1.998777987	-	-0.951068289
13	BD(2)C2-O6	19, 20	1.987102475	-	-0.402667999
14	BD(1)C3-H4	21, 22	1.973500157	-	-0.510270061
15	BD(1)C3-H5	23, 24	1.973500157	-	-0.510270061
16	BD*(1)C1-C2		0.084676899	-	0.353001777
17	BD*(1)C1-C3		0.020794764	-	0.238667876
18	BD*(1)C1-H7		0.011483378	-	0.387185184
19	BD*(1)C1-H8		0.011483378	-	0.387185184
20	BD*(1)C2-C3		0.084676899	-	0.353001777
21	BD*(1)C2-O6		0.036846628	-	0.634245225
22	BD*(2)C2-O6		0.075108323	-	0.010460554
23	BD*(1)C3-H4		0.011483378	-	0.387185184
24	BD*(1)C3-H5		0.011483378	-	0.387185184
25	RY(1)C1	25	0.003240890	-	0.974272206
26	RY(2)C1	26	0.000921010	-	1.077152922
27	RY(3)C1	27	0.000643777	-	1.073611819
28	RY(4)C1	28	0.000423635	-	1.875419476
29	RY(5)C1	29	0.000184998	-	2.548070033
30	RY(6)C1	30	0.000095041	-	1.385802763
31	RY(7)C1	31	0.000015736	-	1.911411700
32	RY(8)C1	32	0.000003084	-	2.643817406
33	RY(9)C1	33	0.000000000	-	2.962732085
34	RY(10)C1	34	0.000000000	-	1.438990698
35	RY(11)C1	35	0.000000000	-	5.849641396
36	RY(12)C1	36	0.000000000	-	6.151992710
37	RY(13)C1	37	0.000000078	-	8.707204489
38	RY(14)C1	38	0.000000499	-	1.718884983
39	RY(15)C1	39	0.000000836	-	2.399406790
40	RY(16)C1	40	0.000000000	-	4.497196388
41	RY(17)C1	41	0.000000000	-	2.888866878
42	RY(18)C1	42	0.000000000	-	1.818435215
43	RY(19)C1	43	0.000000000	-	3.262813928
44	RY(20)C1	44	0.000000000	-	2.843754805
45	RY(21)C1	45	0.000000000	-	2.917308448
46	RY(22)C1	46	0.000000000	-	2.916463918
47	RY(1)C2	47	0.019730129	-	0.921502784
48	RY(2)C2	48	0.005272248	-	2.523840734
49	RY(3)C2	49	0.003018706	-	2.526342373
50	RY(4)C2	50	0.002020701	-	1.236834213
51	RY(5)C2	51	0.000238280	-	2.566331474
52	RY(6)C2	52	0.000137413	-	3.191713607
53	RY(7)C2	53	0.000097521	-	2.343788626
54	RY(8)C2	54	0.000000000	-	0.734547613
55	RY(9)C2	55	0.000000000	-	2.459150488
56	RY(10)C2	56	0.000000000	-	1.397717184
57	RY(11)C2	57	0.000000000	-	1.339709473
58	RY(12)C2	58	0.000000470	-	7.175682941
59	RY(13)C2	59	0.000001155	-	2.023396283
60	RY(14)C2	60	0.000001624	-	3.989236730
61	RY(15)C2	61	0.000002096	-	3.740064231
62	RY(16)C2	62	0.000000000	-	1.844827117
63	RY(17)C2	63	0.000000000	-	4.122748246
64	RY(18)C2	64	0.000000000	-	2.098022723
65	RY(19)C2	65	0.000000000	-	1.714787883
66	RY(20)C2	66	0.000000000	-	2.409689755
67	RY(21)C2	67	0.000000000	-	2.580328274
68	RY(22)C2	68	0.000000000	-	1.923546158
69	RY(1)C3	69	0.003240890	-	0.974272206
70	RY(2)C3	70	0.000921010	-	1.077152922
71	RY(3)C3	71	0.000643777	-	1.073611817
72	RY(4)C3	72	0.000423635	-	1.875419481
73	RY(5)C3	73	0.000184998	-	2.548070027
74	RY(6)C3	74	0.000095041	-	1.385802763
75	RY(7)C3	75	0.000015736	-	1.911411698
76	RY(8)C3	76	0.000003084	-	2.643817336
77	RY(9)C3	77	0.000000000	-	0.941927463
78	RY(10)C3	78	0.000000000	-	3.676539472
79	RY(11)C3	79	0.000000000	-	2.589436267
80	RY(12)C3	80	0.000000000	-	7.795028808
81	RY(13)C3	81	0.000000078	-	8.707302638
82	RY(14)C3	82	0.000000499	-	1.718887881
83	RY(15)C3	83	0.000000836	-	2.399404829
84	RY(16)C3	84	0.000000000	-	2.767751324
85	RY(17)C3	85	0.000000000	-	6.465410580
86	RY(18)C3	86	0.000000000	-	2.159843983
87	RY(19)C3	87	0.000000000	-	3.071600946
88	RY(20)C3	88	0.000000000	-	2.835198169
89	RY(21)C3	89	0.000000000	-	2.807913890
90	RY(22)C3	90	0.000000000	-	2.437446557
91	RY(1)H4	91	0.001162790	-	0.465334643
92	RY(2)H4	92	0.000171227	-	2.203068424
93	RY(3)H4	93	0.000129906	-	2.100684947
94	RY(4)H4	94	0.000025494	-	2.181000104
95	RY(5)H4	95	0.000003257	-	2.239522564
96	RY(1)H5	96	0.001162790	-	0.465334643
97	RY(2)H5	97	0.000171227	-	2.203068424
98	RY(3)H5	98	0.000129906	-	2.100684946
99	RY(4)H5	99	0.000025494	-	2.181000104
100	RY(5)H5	100	0.000003257	-	2.239522564
101	RY(1)O6	101	0.004004141	-	0.749326629
102	RY(2)O6	102	0.001387160	-	1.568791746
103	RY(3)O6	103	0.000161907	-	1.275143796
104	RY(4)O6	104	0.000136752	-	0.872326695
105	RY(5)O6	105	0.000012238	-	1.564693114
106	RY(6)O6	106	0.000012670	-	1.416001817
107	RY(7)O6	107	0.000005953	-	3.324467108
108	RY(8)O6	108	0.000002830	-	2.339260764
109	RY(9)O6	109	0.000000000	-	6.096031640
110	RY(10)O6	110	0.000000000	-	2.820492953
111	RY(11)O6	111	0.000000000	-	3.564268100
112	RY(12)O6	112	0.000000000	-	5.524491926
113	RY(13)O6	113	0.000000000	-	3.238047846
114	RY(14)O6	114	0.000000079	-	4.305167490
115	RY(15)O6	115	0.000000215	-	2.982879002
116	RY(16)O6	116	0.000000391	-	6.082847840
117	RY(17)O6	117	0.000000000	-	5.255231858
118	RY(18)O6	118	0.000000000	-	4.563439064
119	RY(19)O6	119	0.000000000	-	40.494139400
120	RY(20)O6	120	0.000000000	-	6.545617911
121	RY(21)O6	121	0.000000000	-	6.401077042
122	RY(22)O6	122	0.000000000	-	6.360540826
123	RY(1)H7	123	0.001162790	-	0.465334644
124	RY(2)H7	124	0.000171227	-	2.203068424
125	RY(3)H7	125	0.000129906	-	2.100684946
126	RY(4)H7	126	0.000025494	-	2.181000104
127	RY(5)H7	127	0.000003257	-	2.239522564
128	RY(1)H8	128	0.001162790	-	0.465334643
129	RY(2)H8	129	0.000171227	-	2.203068424
130	RY(3)H8	130	0.000129906	-	2.100684946
131	RY(4)H8	131	0.000025494	-	2.181000104
132	RY(5)H8	132	0.000003257	-	2.239522564

I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python