WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C3H5(1+)
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-117.004848009 Hartree
Dipole Moment	0.5516 Debye
Server	class (397149)
CPU time	77.8 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	50.2939612	1.67762596616
b	11.0225520	0.36767275847
c	9.0410849	0.30157813043

Atom	Symbol	Charge
1	C	-0.072431
2	C	0.165519
3	C	-0.072431
4	H	0.210313
5	H	0.192866
6	H	0.172985
7	H	0.192866
8	H	0.210313

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1	2	-	-10.48721
2	B2	2	-	-10.48721
3	A1	2	-	-10.44125
4	A1	2	-	-1.0775
5	B2	2	-	-0.94675
6	A1	2	-	-0.82183
7	A1	2	-	-0.75032
8	B2	2	-	-0.71088
9	B2	2	-	-0.6492
10	A1	2	-	-0.63028
11	B1	2	-	-0.57927
12	A2	0	-	-0.38678
13	B1	0	-	-0.21839
14	A1	0	-	-0.15854
15	A1	0	-	-0.14211
16	B2	0	-	-0.13067
17	A1	0	-	-0.09966
18	B1	0	-	-0.09791
19	A1	0	-	-0.0921
20	B2	0	-	-0.08555
21	B2	0	-	-0.05774
22	A2	0	-	-0.05204
23	A1	0	-	-0.04982
24	B1	0	-	-0.03244
25	A1	0	-	-0.0133
26	B2	0	-	-0.00871
27	B2	0	-	0.0284
28	A1	0	-	0.0377
29	A1	0	-	0.05268
30	B2	0	-	0.05704
31	A1	0	-	0.11035
32	B2	0	-	0.11952
33	A1	0	-	0.18834
34	B2	0	-	0.21531
35	A1	0	-	0.25913
36	B1	0	-	0.26492
37	A1	0	-	0.28251
38	B2	0	-	0.28992
39	B1	0	-	0.29927
40	A2	0	-	0.33378
41	A2	0	-	0.36893
42	A1	0	-	0.36902
43	B1	0	-	0.38833
44	B2	0	-	0.40989
45	B2	0	-	0.44032
46	A1	0	-	0.45814
47	A1	0	-	0.50607
48	A1	0	-	0.52756
49	B1	0	-	0.53628
50	A2	0	-	0.54311
51	B2	0	-	0.54684
52	B2	0	-	0.57202
53	A1	0	-	0.57466
54	A1	0	-	0.70429
55	B2	0	-	0.78444
56	A1	0	-	0.81505
57	B1	0	-	0.88807
58	B2	0	-	0.91504
59	A2	0	-	0.97145
60	A1	0	-	1.02822
61	A1	0	-	1.05839
62	B2	0	-	1.11964
63	B2	0	-	1.15711
64	A1	0	-	1.19338
65	B1	0	-	1.40905
66	B1	0	-	1.46281
67	A2	0	-	1.47738
68	B2	0	-	1.53335
69	A1	0	-	1.67215
70	A2	0	-	1.68023
71	B1	0	-	1.83616
72	B2	0	-	1.86549
73	A1	0	-	1.90043
74	B2	0	-	1.94751
75	A1	0	-	1.96344
76	A1	0	-	2.16409
77	B2	0	-	2.21285
78	A1	0	-	2.23121
79	B2	0	-	2.32838
80	B1	0	-	2.433
81	A1	0	-	2.43933
82	A2	0	-	2.52623
83	A1	0	-	2.53776
84	B2	0	-	2.55262
85	B2	0	-	2.55979
86	B1	0	-	2.61755
87	A1	0	-	2.69048
88	B2	0	-	2.81397
89	A2	0	-	2.83676
90	A1	0	-	2.88649
91	B1	0	-	2.88775
92	B2	0	-	2.91812
93	B1	0	-	2.99196
94	A2	0	-	3.02969
95	A1	0	-	3.10655
96	B2	0	-	3.18765
97	A1	0	-	3.22195
98	B1	0	-	3.29035
99	A1	0	-	3.29383
100	B2	0	-	3.34059
101	A2	0	-	3.35439
102	A1	0	-	3.4915
103	B2	0	-	3.50989
104	A1	0	-	3.59068
105	A1	0	-	3.85723
106	B2	0	-	3.86668
107	A1	0	-	4.30492
108	B2	0	-	4.68859
109	A1	0	-	23.51672
110	B2	0	-	23.63408
111	A1	0	-	23.74218
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	0.09003
2	C	-0.33389
3	C	0.09003
4	H	0.23094
5	H	0.21521
6	H	0.26153
7	H	0.21521
8	H	0.23094

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999300025	-	-10.349471051
2	C1 Val(2S)	1.121213006	-	-0.543696163
3	C1 Ryd(4S)	0.001767437	-	0.423755490
4	C1 Ryd(3S)	0.000131256	-	0.400244378
5	C1 Ryd(5S)	0.000003202	-	22.653767427
6	C1 Val(2p)	0.501065475	-	-0.377234725
7	C1 Ryd(3p)	0.000124952	-	0.255890423
8	C1 Ryd(4p)	0.000007484	-	0.684820413
9	C1 Ryd(5p)	0.000001801	-	1.846351726
10	C1 Val(2p)	1.116251987	-	-0.320629750
11	C1 Ryd(3p)	0.003410919	-	0.417683741
12	C1 Ryd(4p)	0.000261221	-	0.608231646
13	C1 Ryd(5p)	0.000058501	-	2.763560154
14	C1 Val(2p)	1.157319404	-	-0.317804216
15	C1 Ryd(3p)	0.002745798	-	0.544778045
16	C1 Ryd(4p)	0.000148514	-	0.564927997
17	C1 Ryd(5p)	0.000059778	-	2.619414450
18	C1 Ryd(3d)	0.000807698	-	1.170346554
19	C1 Ryd(4d)	0.000011176	-	2.479950378
20	C1 Ryd(3d)	0.000032537	-	1.053343646
21	C1 Ryd(4d)	0.000013818	-	2.426476388
22	C1 Ryd(3d)	0.002367486	-	1.654767880
23	C1 Ryd(4d)	0.000082595	-	2.813360454
24	C1 Ryd(3d)	0.001247726	-	1.536177209
25	C1 Ryd(4d)	0.000062299	-	2.764518340
26	C1 Ryd(3d)	0.001272933	-	1.509099196
27	C1 Ryd(4d)	0.000198526	-	2.723568826
28	C2 Cor(1S)	1.999275127	-	-10.304608864
29	C2 Val(2S)	1.020988074	-	-0.479615195
30	C2 Ryd(3S)	0.003151586	-	0.512663508
31	C2 Ryd(4S)	0.000141634	-	1.122360474
32	C2 Ryd(5S)	0.000001187	-	21.701048168
33	C2 Val(2p)	0.993910000	-	-0.374360234
34	C2 Ryd(3p)	0.000454129	-	0.313045885
35	C2 Ryd(5p)	0.000015578	-	1.391186293
36	C2 Ryd(4p)	0.000015304	-	1.159826942
37	C2 Val(2p)	1.077809805	-	-0.343724651
38	C2 Ryd(3p)	0.005314418	-	0.562145321
39	C2 Ryd(4p)	0.000398854	-	1.479220764
40	C2 Ryd(5p)	0.000065000	-	1.742073058
41	C2 Val(2p)	1.222332285	-	-0.338406917
42	C2 Ryd(3p)	0.004704888	-	0.742767295
43	C2 Ryd(4p)	0.000294740	-	1.294519801
44	C2 Ryd(5p)	0.000065045	-	1.890998205
45	C2 Ryd(3d)	0.000000000	-	1.443436338
46	C2 Ryd(4d)	0.000000000	-	2.454676617
47	C2 Ryd(3d)	0.000865221	-	1.315757295
48	C2 Ryd(4d)	0.000023888	-	2.379740729
49	C2 Ryd(3d)	0.001186302	-	2.027215342
50	C2 Ryd(4d)	0.000340907	-	2.852670738
51	C2 Ryd(3d)	0.000976972	-	1.821089747
52	C2 Ryd(4d)	0.000135571	-	2.744827202
53	C2 Ryd(3d)	0.000740227	-	1.745141598
54	C2 Ryd(4d)	0.000679723	-	2.782636240
55	C3 Cor(1S)	1.999300025	-	-10.349471051
56	C3 Val(2S)	1.121213006	-	-0.543696163
57	C3 Ryd(4S)	0.001767437	-	0.423755490
58	C3 Ryd(3S)	0.000131256	-	0.400244378
59	C3 Ryd(5S)	0.000003202	-	22.653767427
60	C3 Val(2p)	0.501065475	-	-0.377234725
61	C3 Ryd(3p)	0.000124952	-	0.255890423
62	C3 Ryd(4p)	0.000007484	-	0.684820413
63	C3 Ryd(5p)	0.000001801	-	1.846351726
64	C3 Val(2p)	1.116251987	-	-0.320629750
65	C3 Ryd(3p)	0.003410919	-	0.417683741
66	C3 Ryd(4p)	0.000261221	-	0.608231646
67	C3 Ryd(5p)	0.000058501	-	2.763560154
68	C3 Val(2p)	1.157319404	-	-0.317804216
69	C3 Ryd(3p)	0.002745798	-	0.544778045
70	C3 Ryd(4p)	0.000148514	-	0.564927997
71	C3 Ryd(5p)	0.000059778	-	2.619414450
72	C3 Ryd(3d)	0.000807698	-	1.170346554
73	C3 Ryd(4d)	0.000011176	-	2.479950378
74	C3 Ryd(3d)	0.000032537	-	1.053343646
75	C3 Ryd(4d)	0.000013818	-	2.426476388
76	C3 Ryd(3d)	0.002367486	-	1.654767880
77	C3 Ryd(4d)	0.000082595	-	2.813360454
78	C3 Ryd(3d)	0.001247726	-	1.536177209
79	C3 Ryd(4d)	0.000062299	-	2.764518340
80	C3 Ryd(3d)	0.001272933	-	1.509099196
81	C3 Ryd(4d)	0.000198526	-	2.723568826
82	H4 Val(1S)	0.768157806	-	-0.199085374
83	H4 Ryd(2S)	0.000256554	-	0.796751854
84	H4 Ryd(3S)	0.000100126	-	1.518765622
85	H4 Ryd(2p)	0.000119310	-	1.560804007
86	H4 Ryd(2p)	0.000257691	-	2.508195666
87	H4 Ryd(2p)	0.000167748	-	2.152886314
88	H5 Val(1S)	0.783283227	-	-0.213918656
89	H5 Ryd(2S)	0.000841833	-	0.560459766
90	H5 Ryd(3S)	0.000095485	-	1.742467817
91	H5 Ryd(2p)	0.000092216	-	1.564313181
92	H5 Ryd(2p)	0.000102069	-	2.045964957
93	H5 Ryd(2p)	0.000377882	-	2.587136576
94	H6 Val(1S)	0.737159970	-	-0.166295296
95	H6 Ryd(2S)	0.000594842	-	0.677834381
96	H6 Ryd(3S)	0.000115311	-	1.704721491
97	H6 Ryd(2p)	0.000162944	-	1.647205062
98	H6 Ryd(2p)	0.000064014	-	2.197573248
99	H6 Ryd(2p)	0.000377454	-	2.650183778
100	H7 Val(1S)	0.783283227	-	-0.213918656
101	H7 Ryd(2S)	0.000841833	-	0.560459766
102	H7 Ryd(3S)	0.000095485	-	1.742467817
103	H7 Ryd(2p)	0.000092216	-	1.564313181
104	H7 Ryd(2p)	0.000102069	-	2.045964957
105	H7 Ryd(2p)	0.000377882	-	2.587136576
106	H8 Val(1S)	0.768157806	-	-0.199085374
107	H8 Ryd(2S)	0.000256554	-	0.796751854
108	H8 Ryd(3S)	0.000100126	-	1.518765622
109	H8 Ryd(2p)	0.000119310	-	1.560804007
110	H8 Ryd(2p)	0.000257691	-	2.508195666
111	H8 Ryd(2p)	0.000167748	-	2.152886314

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(38.64%)p1.58(61.17%)d0.00(0.19%)	0.967181076	-	-0.331304681
2	BD(1)C2(C1) 2s(34.62%)p1.89(65.28%)d0.00(0.10%)	1.034150295	-	-0.367686516
3	BD(1)C1(H7) 1s(30.75%)p2.25(69.13%)d0.00(0.11%)	1.210791625	-	-0.415388685
4	BD(1)H7(C1) 7s(99.96%)p0.00(0.04%)	0.783590254	-	-0.211409465
5	BD(1)C1(H8) 1s(30.59%)p2.27(69.30%)d0.00(0.12%)	1.224470745	-	-0.414051089
6	BD(1)H8(C1) 8s(99.96%)p0.00(0.04%)	0.768438587	-	-0.197550888
7	BD(1)C2(C3) 2s(34.62%)p1.89(65.28%)d0.00(0.10%)	1.034150295	-	-0.367686516
8	BD(1)C3(C2) 3s(38.64%)p1.58(61.17%)d0.00(0.19%)	0.967181076	-	-0.331304681
9	BD(1)C2(H6) 2s(30.86%)p2.24(69.08%)d0.00(0.06%)	1.261124274	-	-0.406847285
10	BD(1)H6(C2) 6s(99.96%)p0.00(0.04%)	0.737479187	-	-0.163697535
11	BD(1)C3(H4) 3s(30.59%)p2.27(69.30%)d0.00(0.12%)	1.224470745	-	-0.414051089
12	BD(1)H4(C3) 4s(99.96%)p0.00(0.04%)	0.768438587	-	-0.197550888
13	BD(1)C3(H5) 3s(30.75%)p2.25(69.13%)d0.00(0.11%)	1.210791625	-	-0.415388685
14	BD(1)H5(C3) 5s(99.96%)p0.00(0.04%)	0.783590254	-	-0.211409465
15	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999301873	-	-10.349698052
16	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999275856	-	-10.304750104
17	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999301873	-	-10.349698052
18	LP*(1)C1 s(0.00%)p1.00(99.83%)d0.00(0.17%)	0.502064942	-	-0.376429991
19	LP(1)C2 s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.995284120	-	-0.375661594
20	LP*(1)C3 s(0.00%)p1.00(99.83%)d0.00(0.17%)	0.502064942	-	-0.376429991
21	RY*(1)C1 s(11.99%)p7.02(84.20%)d0.32(3.81%)	0.004707801	-	0.670784147
22	RY*(2)C1 s(29.01%)p2.25(65.18%)d0.20(5.81%)	0.000813590	-	1.268739481
23	RY*(3)C1 s(4.25%)p3.28(13.92%)d19.26(81.84%)	0.000324751	-	1.094887594
24	RY*(4)C1 s(18.50%)p2.20(40.63%)d2.21(40.87%)	0.000199938	-	0.891332828
25	RY*(5)C1 s(24.32%)p2.03(49.43%)d1.08(26.25%)	0.000092618	-	1.279283268
26	RY*(6)C1 s(6.23%)p4.34(27.02%)d10.71(66.75%)	0.000018414	-	1.029703920
27	RY*(7)C1 s(98.23%)p0.01(1.29%)d0.00(0.48%)	0.000000000	-	22.284202234
28	RY*(8)C1 s(29.52%)p1.83(53.93%)d0.56(16.55%)	0.000000058	-	0.527331095
29	RY*(9)C1 s(1.96%)p48.89(95.79%)d1.15(2.25%)	0.000000002	-	2.115920343
30	RY*(10)C1 s(53.13%)p0.26(13.98%)d0.62(32.88%)	0.000000016	-	1.286344330
31	RY*(11)C1 s(3.76%)p6.13(23.07%)d19.45(73.17%)	0.000000001	-	1.512912402
32	RY*(12)C1 s(1.09%)p88.17(95.84%)d2.83(3.08%)	0.000000033	-	1.718603495
33	RY*(13)C1 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000000000	-	1.167670297
34	RY*(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.480246082
35	RY*(15)C1 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000000000	-	1.053110025
36	RY*(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.426361337
37	RY*(17)C1 s(0.00%)p1.00(100.00%)	-0.000000000	-	0.257921297
38	RY*(18)C1 s(11.43%)p0.82(9.32%)d6.93(79.25%)	0.000000001	-	2.663148601
39	RY*(19)C1 s(0.00%)p1.00(100.00%)	0.000000000	-	0.684701017
40	RY*(20)C1 s(0.67%)p29.71(19.93%)d99.99(79.40%)	0.000000024	-	2.784627417
41	RY*(21)C1 s(0.00%)p1.00(100.00%)	-0.000000000	-	1.846364738
42	RY*(22)C1 s(5.92%)p1.16(6.87%)d14.73(87.21%)	0.000000049	-	2.848875408
43	RY*(1)C2 s(3.25%)p25.22(81.91%)d4.57(14.84%)	0.004957945	-	0.951847335
44	RY*(2)C2 s(0.00%)p1.00(96.74%)d0.03(3.26%)	0.003108215	-	1.076711002
45	RY*(3)C2 s(77.17%)p0.23(17.56%)d0.07(5.27%)	0.001069181	-	1.275915881
46	RY*(4)C2 s(0.00%)p1.00(56.39%)d0.77(43.61%)	0.000580744	-	1.498425056
47	RY*(5)C2 s(77.87%)p0.03(2.50%)d0.25(19.63%)	0.000106511	-	0.958265546
48	RY*(6)C2 s(0.00%)p1.00(2.42%)d40.28(97.58%)	0.000066574	-	2.532593231
49	RY*(7)C2 s(99.91%)p0.00(0.01%)d0.00(0.09%)	0.000000001	-	21.982619196
50	RY*(8)C2 s(0.00%)p1.00(100.00%)	-0.000000000	-	0.315607747
51	RY*(9)C2 s(0.00%)p1.00(99.26%)d0.01(0.74%)	0.000000000	-	1.721978305
52	RY*(10)C2 s(0.00%)p1.00(100.00%)	0.000000000	-	1.391045024
53	RY*(11)C2 s(6.64%)p13.45(89.29%)d0.61(4.08%)	0.000003073	-	1.314367011
54	RY*(12)C2 s(2.46%)p39.36(96.65%)d0.37(0.90%)	0.000000472	-	1.505000255
55	RY*(13)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	1.443436338
56	RY*(14)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	2.454676617
57	RY*(15)C2 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000000000	-	1.314392050
58	RY*(16)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.379936650
59	RY*(17)C2 s(0.00%)p1.00(100.00%)	0.000000000	-	1.159877031
60	RY*(18)C2 s(0.00%)p1.00(45.29%)d1.21(54.71%)	0.000000000	-	1.819704156
61	RY*(19)C2 s(18.47%)p0.00(0.06%)d4.41(81.47%)	0.000003373	-	1.635880168
62	RY*(20)C2 s(0.91%)p3.91(3.54%)d99.99(95.56%)	0.000000857	-	2.616752939
63	RY*(21)C2 s(3.54%)p0.04(0.13%)d27.22(96.33%)	0.000004465	-	1.661542819
64	RY*(22)C2 s(9.70%)p0.89(8.62%)d8.42(81.68%)	0.000000213	-	2.450389354
65	RY*(1)C3 s(11.99%)p7.02(84.20%)d0.32(3.81%)	0.004707801	-	0.670784147
66	RY*(2)C3 s(29.01%)p2.25(65.18%)d0.20(5.81%)	0.000813590	-	1.268739481
67	RY*(3)C3 s(4.25%)p3.28(13.92%)d19.26(81.84%)	0.000324751	-	1.094887594
68	RY*(4)C3 s(18.50%)p2.20(40.63%)d2.21(40.87%)	0.000199938	-	0.891332828
69	RY*(5)C3 s(24.32%)p2.03(49.43%)d1.08(26.25%)	0.000092618	-	1.279283271
70	RY*(6)C3 s(6.23%)p4.34(27.02%)d10.71(66.75%)	0.000018414	-	1.029703921
71	RY*(7)C3 s(98.23%)p0.01(1.29%)d0.00(0.48%)	0.000000000	-	22.284202232
72	RY*(8)C3 s(29.52%)p1.83(53.93%)d0.56(16.55%)	0.000000058	-	0.527331095
73	RY*(9)C3 s(1.96%)p48.89(95.79%)d1.15(2.25%)	0.000000002	-	2.115920342
74	RY*(10)C3 s(53.13%)p0.26(13.98%)d0.62(32.88%)	0.000000016	-	1.286344335
75	RY*(11)C3 s(3.76%)p6.13(23.07%)d19.45(73.17%)	0.000000001	-	1.512912401
76	RY*(12)C3 s(1.09%)p88.17(95.84%)d2.83(3.08%)	0.000000033	-	1.718603493
77	RY*(13)C3 s(0.00%)p1.00(0.16%)d99.99(99.84%)	-0.000000000	-	1.167670297
78	RY*(14)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.480246082
79	RY*(15)C3 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000000000	-	1.053110025
80	RY*(16)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.426361337
81	RY*(17)C3 s(0.00%)p1.00(100.00%)	-0.000000000	-	0.257921297
82	RY*(18)C3 s(11.43%)p0.82(9.32%)d6.93(79.25%)	0.000000001	-	2.663148596
83	RY*(19)C3 s(0.00%)p1.00(100.00%)	0.000000000	-	0.684701017
84	RY*(20)C3 s(0.67%)p29.71(19.93%)d99.99(79.40%)	0.000000024	-	2.784627419
85	RY*(21)C3 s(0.00%)p1.00(100.00%)	0.000000000	-	1.846364738
86	RY*(22)C3 s(5.92%)p1.16(6.87%)d14.73(87.21%)	0.000000049	-	2.848875408
87	RY*(1)H4 s(88.20%)p0.13(11.80%)	0.000285554	-	0.906468769
88	RY*(2)H4 s(59.22%)p0.69(40.78%)	0.000135759	-	2.004248770
89	RY*(3)H4 s(0.00%)p1.00(100.00%)	0.000119310	-	1.560804007
90	RY*(4)H4 s(35.34%)p1.83(64.66%)	0.000058945	-	2.003220920
91	RY*(5)H4 s(17.28%)p4.79(82.72%)	0.000021080	-	2.061126510
92	RY*(1)H5 s(98.80%)p0.01(1.20%)	0.000854107	-	0.545933196
93	RY*(2)H5 s(53.76%)p0.86(46.24%)	0.000118739	-	2.079728336
94	RY*(3)H5 s(0.00%)p1.00(100.00%)	0.000092216	-	1.564313181
95	RY*(4)H5 s(24.54%)p3.08(75.46%)	0.000085841	-	2.078791284
96	RY*(5)H5 s(22.94%)p3.36(77.06%)	0.000051556	-	2.229067109
97	RY*(1)H6 s(99.72%)p0.00(0.28%)	0.000598154	-	0.704272663
98	RY*(2)H6 s(0.00%)p1.00(100.00%)	0.000162944	-	1.647205062
99	RY*(3)H6 s(85.24%)p0.17(14.76%)	0.000128842	-	1.964982886
100	RY*(4)H6 s(0.00%)p1.00(100.00%)	0.000064014	-	2.197573248
101	RY*(5)H6 s(15.08%)p5.63(84.92%)	0.000041392	-	2.360886340
102	RY*(1)H7 s(98.80%)p0.01(1.20%)	0.000854107	-	0.545933196
103	RY*(2)H7 s(53.76%)p0.86(46.24%)	0.000118739	-	2.079728336
104	RY*(3)H7 s(0.00%)p1.00(100.00%)	0.000092216	-	1.564313181
105	RY*(4)H7 s(24.54%)p3.08(75.46%)	0.000085841	-	2.078791284
106	RY*(5)H7 s(22.94%)p3.36(77.06%)	0.000051556	-	2.229067110
107	RY*(1)H8 s(88.20%)p0.13(11.80%)	0.000285554	-	0.906468769
108	RY*(2)H8 s(59.22%)p0.69(40.78%)	0.000135759	-	2.004248771
109	RY*(3)H8 s(0.00%)p1.00(100.00%)	0.000119310	-	1.560804007
110	RY*(4)H8 s(35.34%)p1.83(64.66%)	0.000058945	-	2.003220920
111	RY*(5)H8 s(17.28%)p4.79(82.72%)	0.000021080	-	2.061126510

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	886, 887	1.992085162	-	-0.998212403
2	BD(1)C1-H7	888, 889	1.987349055	-	-0.795691017
3	BD(1)C1-H8	890, 891	1.987931078	-	-0.790799153
4	BD(1)C2-C3	892, 893	1.992085162	-	-0.998212403
5	BD(1)C2-H6	894, 895	1.977897894	-	-0.766112570
6	BD(1)C3-H4	896, 897	1.987931078	-	-0.790799153
7	BD(1)C3-H5	898, 899	1.987349055	-	-0.795691017
8	CR(1)C1	900	1.999301873	-	-10.349698052
9	CR(1)C2	901	1.999275856	-	-10.304750104
10	CR(1)C3	902	1.999301873	-	-10.349698052
11	LP*(1)C1	903	0.502064942	-	-0.376429991
12	LP(1)C2	904	0.995284120	-	-0.375661594
13	LP*(1)C3	905	0.502064942	-	-0.376429991
14	RY*(1)C1	906	0.004707801	-	0.670784147
15	RY*(2)C1	907	0.000813590	-	1.268739481
16	RY*(3)C1	908	0.000324751	-	1.094887594
17	RY*(4)C1	909	0.000199938	-	0.891332828
18	RY*(5)C1	910	0.000092618	-	1.279283268
19	RY*(6)C1	911	0.000018414	-	1.029703920
20	RY*(7)C1	912	0.000000000	-	22.284202234
21	RY*(8)C1	913	0.000000058	-	0.527331095
22	RY*(9)C1	914	0.000000002	-	2.115920343
23	RY*(10)C1	915	0.000000016	-	1.286344330
24	RY*(11)C1	916	0.000000001	-	1.512912402
25	RY*(12)C1	917	0.000000033	-	1.718603495
26	RY*(13)C1	918	0.000000000	-	1.167670297
27	RY*(14)C1	919	0.000000000	-	2.480246082
28	RY*(15)C1	920	0.000000000	-	1.053110025
29	RY*(16)C1	921	0.000000000	-	2.426361337
30	RY*(17)C1	922	-0.000000000	-	0.257921297
31	RY*(18)C1	923	0.000000001	-	2.663148601
32	RY*(19)C1	924	0.000000000	-	0.684701017
33	RY*(20)C1	925	0.000000024	-	2.784627417
34	RY*(21)C1	926	-0.000000000	-	1.846364738
35	RY*(22)C1	927	0.000000049	-	2.848875408
36	RY*(1)C2	928	0.004957945	-	0.951847335
37	RY*(2)C2	929	0.003108215	-	1.076711002
38	RY*(3)C2	930	0.001069181	-	1.275915881
39	RY*(4)C2	931	0.000580744	-	1.498425056
40	RY*(5)C2	932	0.000106511	-	0.958265546
41	RY*(6)C2	933	0.000066574	-	2.532593231
42	RY*(7)C2	934	0.000000001	-	21.982619196
43	RY*(8)C2	935	-0.000000000	-	0.315607747
44	RY*(9)C2	936	0.000000000	-	1.721978305
45	RY*(10)C2	937	0.000000000	-	1.391045024
46	RY*(11)C2	938	0.000003073	-	1.314367011
47	RY*(12)C2	939	0.000000472	-	1.505000255
48	RY*(13)C2	940	-0.000000000	-	1.443436338
49	RY*(14)C2	941	-0.000000000	-	2.454676617
50	RY*(15)C2	942	0.000000000	-	1.314392050
51	RY*(16)C2	943	0.000000000	-	2.379936650
52	RY*(17)C2	944	0.000000000	-	1.159877031
53	RY*(18)C2	945	0.000000000	-	1.819704156
54	RY*(19)C2	946	0.000003373	-	1.635880168
55	RY*(20)C2	947	0.000000857	-	2.616752939
56	RY*(21)C2	948	0.000004465	-	1.661542819
57	RY*(22)C2	949	0.000000213	-	2.450389354
58	RY*(1)C3	950	0.004707801	-	0.670784147
59	RY*(2)C3	951	0.000813590	-	1.268739481
60	RY*(3)C3	952	0.000324751	-	1.094887594
61	RY*(4)C3	953	0.000199938	-	0.891332828
62	RY*(5)C3	954	0.000092618	-	1.279283271
63	RY*(6)C3	955	0.000018414	-	1.029703921
64	RY*(7)C3	956	0.000000000	-	22.284202232
65	RY*(8)C3	957	0.000000058	-	0.527331095
66	RY*(9)C3	958	0.000000002	-	2.115920342
67	RY*(10)C3	959	0.000000016	-	1.286344335
68	RY*(11)C3	960	0.000000001	-	1.512912401
69	RY*(12)C3	961	0.000000033	-	1.718603493
70	RY*(13)C3	962	-0.000000000	-	1.167670297
71	RY*(14)C3	963	0.000000000	-	2.480246082
72	RY*(15)C3	964	0.000000000	-	1.053110025
73	RY*(16)C3	965	0.000000000	-	2.426361337
74	RY*(17)C3	966	-0.000000000	-	0.257921297
75	RY*(18)C3	967	0.000000001	-	2.663148596
76	RY*(19)C3	968	0.000000000	-	0.684701017
77	RY*(20)C3	969	0.000000024	-	2.784627419
78	RY*(21)C3	970	0.000000000	-	1.846364738
79	RY*(22)C3	971	0.000000049	-	2.848875408
80	RY*(1)H4	972	0.000285554	-	0.906468769
81	RY*(2)H4	973	0.000135759	-	2.004248770
82	RY*(3)H4	974	0.000119310	-	1.560804007
83	RY*(4)H4	975	0.000058945	-	2.003220920
84	RY*(5)H4	976	0.000021080	-	2.061126510
85	RY*(1)H5	977	0.000854107	-	0.545933196
86	RY*(2)H5	978	0.000118739	-	2.079728336
87	RY*(3)H5	979	0.000092216	-	1.564313181
88	RY*(4)H5	980	0.000085841	-	2.078791284
89	RY*(5)H5	981	0.000051556	-	2.229067109
90	RY*(1)H6	982	0.000598154	-	0.704272663
91	RY*(2)H6	983	0.000162944	-	1.647205062
92	RY*(3)H6	984	0.000128842	-	1.964982886
93	RY*(4)H6	985	0.000064014	-	2.197573248
94	RY*(5)H6	986	0.000041392	-	2.360886340
95	RY*(1)H7	987	0.000854107	-	0.545933196
96	RY*(2)H7	988	0.000118739	-	2.079728336
97	RY*(3)H7	989	0.000092216	-	1.564313181
98	RY*(4)H7	990	0.000085841	-	2.078791284
99	RY*(5)H7	991	0.000051556	-	2.229067110
100	RY*(1)H8	992	0.000285554	-	0.906468769
101	RY*(2)H8	993	0.000135759	-	2.004248771
102	RY*(3)H8	994	0.000119310	-	1.560804007
103	RY*(4)H8	995	0.000058945	-	2.003220920
104	RY*(5)H8	996	0.000021080	-	2.061126510
105	BD*(1)C1-C2		0.009246208	-	0.299221206
106	BD*(1)C1-H7		0.007032824	-	0.168892867
107	BD*(1)C1-H8		0.004978253	-	0.179197176
108	BD*(1)C2-C3		0.009246208	-	0.299221206
109	BD*(1)C2-H6		0.020705567	-	0.195567750
110	BD*(1)C3-H4		0.004978253	-	0.179197176
111	BD*(1)C3-H5		0.007032824	-	0.168892867

WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY