WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C6H5O(1-)
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-306.884158393 Hartree
Dipole Moment	3.9992 Debye
Server	class (200530)
CPU time	10.7 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.7003725	0.19014395953
b	2.6739446	0.08919319111
c	1.8201461	0.06071353870

Atom	Symbol	Charge
1	C	-0.123045
2	C	-0.185549
3	C	-0.123045
4	C	-0.234376
5	C	0.414749
6	C	-0.234376
7	H	0.039386
8	O	-0.704318
9	H	0.039386
10	H	0.039535
11	H	0.032117
12	H	0.039535

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1	2	-	-18.86322
2	A1	2	-	-10.02694
3	A1	2	-	-10.00472
4	B2	2	-	-10.00471
5	A1	2	-	-9.98935
6	B2	2	-	-9.97701
7	A1	2	-	-9.97701
8	A1	2	-	-0.75771
9	A1	2	-	-0.63643
10	B2	2	-	-0.54616
11	A1	2	-	-0.51095
12	B2	2	-	-0.40381
13	A1	2	-	-0.38346
14	A1	2	-	-0.31322
15	A1	2	-	-0.25937
16	B2	2	-	-0.25091
17	B2	2	-	-0.22493
18	A1	2	-	-0.19818
19	B1	2	-	-0.17805
20	A1	2	-	-0.15484
21	B2	2	-	-0.15038
22	B1	2	-	-0.11062
23	A2	2	-	-0.05882
24	B2	2	-	-0.00633
25	B1	2	-	0.02051
26	A2	0	-	0.1952
27	B1	0	-	0.22626
28	A1	0	-	0.25644
29	B2	0	-	0.30198
30	A1	0	-	0.32498
31	A1	0	-	0.33703
32	B2	0	-	0.35532
33	B1	0	-	0.36853
34	A1	0	-	0.45078
35	A1	0	-	0.47424
36	B2	0	-	0.4831
37	B2	0	-	0.54131
38	A1	0	-	0.55119
39	B2	0	-	0.68457
40	A1	0	-	0.69371
41	B1	0	-	0.71093
42	B2	0	-	0.73798
43	A1	0	-	0.74683
44	A1	0	-	0.77842
45	A2	0	-	0.78106
46	A1	0	-	0.78917
47	B1	0	-	0.79487
48	B2	0	-	0.8005
49	A2	0	-	0.85014
50	B1	0	-	0.85626
51	B2	0	-	0.86357
52	A1	0	-	0.87545
53	B1	0	-	0.94472
54	A1	0	-	0.98689
55	B2	0	-	1.00799
56	A1	0	-	1.01235
57	A1	0	-	1.04314
58	B2	0	-	1.04631
59	A1	0	-	1.10852
60	A1	0	-	1.1097
61	B2	0	-	1.11452
62	B2	0	-	1.17784
63	A1	0	-	1.23025
64	B2	0	-	1.24199
65	B1	0	-	1.24355
66	A1	0	-	1.28577
67	A1	0	-	1.35096
68	B2	0	-	1.352
69	B2	0	-	1.43612
70	A2	0	-	1.45465
71	A1	0	-	1.53543
72	B1	0	-	1.60062
73	B2	0	-	1.63366
74	B1	0	-	1.6519
75	A2	0	-	1.67987
76	B1	0	-	1.68912
77	A2	0	-	1.71465
78	A1	0	-	1.84696
79	B2	0	-	1.95602
80	A1	0	-	1.99139
81	A2	0	-	2.05243
82	A1	0	-	2.05786
83	A1	0	-	2.10087
84	A1	0	-	2.12284
85	B2	0	-	2.14316
86	B2	0	-	2.17711
87	B1	0	-	2.19644
88	A1	0	-	2.20425
89	A1	0	-	2.24182
90	A2	0	-	2.33471
91	B2	0	-	2.33635
92	A1	0	-	2.34215
93	B1	0	-	2.44747
94	A2	0	-	2.48453
95	B2	0	-	2.51809
96	B1	0	-	2.5201
97	A1	0	-	2.72803
98	B2	0	-	2.75465
99	B1	0	-	2.82916
100	A2	0	-	2.83403
101	A1	0	-	2.87077
102	A1	0	-	2.92031
103	B2	0	-	2.94161
104	A1	0	-	2.94206
105	B2	0	-	3.0382
106	A1	0	-	3.21825
107	B2	0	-	3.34861
108	A1	0	-	3.55508
109	A1	0	-	4.20016
110	A1	0	-	4.27355
111	B2	0	-	4.31218
112	A1	0	-	4.42891
113	B2	0	-	4.52371
114	A1	0	-	4.65001
115	A1	0	-	4.96006
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.25202
2	C	-0.36718
3	C	-0.25202
4	C	-0.36176
5	C	0.38496
6	C	-0.36176
7	H	0.19737
8	O	-0.75854
9	H	0.19737
10	H	0.19101
11	H	0.19157
12	H	0.19101

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999087002	-	-9.855838185
2	C1 Val(2S)	0.952129380	-	0.022656885
3	C1 Ryd(3S)	0.000548356	-	1.402032154
4	C1 Ryd(4S)	0.000055633	-	4.171142745
5	C1 Val(2p)	1.033251532	-	0.083795526
6	C1 Ryd(3p)	0.000775376	-	0.798937490
7	C1 Val(2p)	1.142994868	-	0.138812812
8	C1 Ryd(3p)	0.004598724	-	1.206304287
9	C1 Val(2p)	1.111008309	-	0.144565870
10	C1 Ryd(3p)	0.004522838	-	0.963658087
11	C1 Ryd(3d)	0.000342227	-	2.017436518
12	C1 Ryd(3d)	0.000775915	-	2.106952381
13	C1 Ryd(3d)	0.000850013	-	2.565314593
14	C1 Ryd(3d)	0.000568581	-	2.427694927
15	C1 Ryd(3d)	0.000512446	-	2.607510228
16	C2 Cor(1S)	1.999079517	-	-9.844419403
17	C2 Val(2S)	0.942699777	-	0.028893937
18	C2 Ryd(3S)	0.000440173	-	1.476761680
19	C2 Ryd(4S)	0.000026428	-	4.104927193
20	C2 Val(2p)	1.182667621	-	0.081691195
21	C2 Ryd(3p)	0.002778823	-	0.801470553
22	C2 Val(2p)	1.061845817	-	0.150682506
23	C2 Ryd(3p)	0.004822577	-	0.855199533
24	C2 Val(2p)	1.166013105	-	0.139146082
25	C2 Ryd(3p)	0.004262081	-	1.299097920
26	C2 Ryd(3d)	0.000469341	-	2.132391445
27	C2 Ryd(3d)	0.000222948	-	2.000108225
28	C2 Ryd(3d)	0.000583789	-	2.587555233
29	C2 Ryd(3d)	0.000376254	-	2.563041456
30	C2 Ryd(3d)	0.000892597	-	2.446284115
31	C3 Cor(1S)	1.999087002	-	-9.855838185
32	C3 Val(2S)	0.952129380	-	0.022656885
33	C3 Ryd(3S)	0.000548356	-	1.402032155
34	C3 Ryd(4S)	0.000055633	-	4.171142745
35	C3 Val(2p)	1.033251532	-	0.083795526
36	C3 Ryd(3p)	0.000775376	-	0.798937490
37	C3 Val(2p)	1.142994868	-	0.138812812
38	C3 Ryd(3p)	0.004598724	-	1.206304287
39	C3 Val(2p)	1.111008309	-	0.144565870
40	C3 Ryd(3p)	0.004522838	-	0.963658087
41	C3 Ryd(3d)	0.000342227	-	2.017436518
42	C3 Ryd(3d)	0.000775915	-	2.106952381
43	C3 Ryd(3d)	0.000850013	-	2.565314593
44	C3 Ryd(3d)	0.000568581	-	2.427694927
45	C3 Ryd(3d)	0.000512446	-	2.607510228
46	C4 Cor(1S)	1.999047964	-	-9.835059357
47	C4 Val(2S)	0.981958956	-	0.023891662
48	C4 Ryd(3S)	0.001388506	-	1.229799228
49	C4 Ryd(4S)	0.000061891	-	4.403612805
50	C4 Val(2p)	1.124269908	-	0.093119557
51	C4 Ryd(3p)	0.002021004	-	0.822879814
52	C4 Val(2p)	1.153392682	-	0.149980797
53	C4 Ryd(3p)	0.004333607	-	1.223939162
54	C4 Val(2p)	1.087756358	-	0.164366881
55	C4 Ryd(3p)	0.004983903	-	1.044455358
56	C4 Ryd(3d)	0.000193943	-	2.026527724
57	C4 Ryd(3d)	0.000445180	-	2.121718736
58	C4 Ryd(3d)	0.000811166	-	2.589705599
59	C4 Ryd(3d)	0.000597439	-	2.433569705
60	C4 Ryd(3d)	0.000501583	-	2.637433855
61	C5 Cor(1S)	1.999103917	-	-9.893718762
62	C5 Val(2S)	0.821176276	-	0.094132895
63	C5 Ryd(3S)	0.003462508	-	1.616936448
64	C5 Ryd(4S)	0.000141777	-	3.844915147
65	C5 Val(2p)	0.888972515	-	0.123533866
66	C5 Ryd(3p)	0.001300307	-	0.849995829
67	C5 Val(2p)	1.034963024	-	0.189369689
68	C5 Ryd(3p)	0.007029767	-	1.106995682
69	C5 Val(2p)	0.831549609	-	0.222780742
70	C5 Ryd(3p)	0.019024606	-	1.096451926
71	C5 Ryd(3d)	0.000345311	-	2.104338574
72	C5 Ryd(3d)	0.003060020	-	2.230233156
73	C5 Ryd(3d)	0.003180881	-	2.714995763
74	C5 Ryd(3d)	0.000300222	-	2.497158606
75	C5 Ryd(3d)	0.001426659	-	2.660769418
76	C6 Cor(1S)	1.999047964	-	-9.835059357
77	C6 Val(2S)	0.981958956	-	0.023891662
78	C6 Ryd(3S)	0.001388506	-	1.229799228
79	C6 Ryd(4S)	0.000061891	-	4.403612805
80	C6 Val(2p)	1.124269908	-	0.093119557
81	C6 Ryd(3p)	0.002021004	-	0.822879814
82	C6 Val(2p)	1.153392682	-	0.149980797
83	C6 Ryd(3p)	0.004333607	-	1.223939162
84	C6 Val(2p)	1.087756358	-	0.164366881
85	C6 Ryd(3p)	0.004983903	-	1.044455358
86	C6 Ryd(3d)	0.000193943	-	2.026527724
87	C6 Ryd(3d)	0.000445180	-	2.121718736
88	C6 Ryd(3d)	0.000811166	-	2.589705599
89	C6 Ryd(3d)	0.000597439	-	2.433569705
90	C6 Ryd(3d)	0.000501583	-	2.637433855
91	H7 Val(1S)	0.800184109	-	0.259509361
92	H7 Ryd(2S)	0.002442812	-	0.766534919
93	O8 Cor(1S)	1.999830948	-	-18.613973612
94	O8 Val(2S)	1.703325403	-	-0.619370732
95	O8 Ryd(3S)	0.000579060	-	2.308376252
96	O8 Ryd(4S)	0.000072132	-	3.482899662
97	O8 Val(2p)	1.592818143	-	0.009302093
98	O8 Ryd(3p)	0.001148236	-	1.242467051
99	O8 Val(2p)	1.897865116	-	0.001162375
100	O8 Ryd(3p)	0.001875629	-	1.347476579
101	O8 Val(2p)	1.556028653	-	-0.033262836
102	O8 Ryd(3p)	0.000371194	-	1.481969033
103	O8 Ryd(3d)	0.000009099	-	2.084234727
104	O8 Ryd(3d)	0.002057464	-	2.331736706
105	O8 Ryd(3d)	0.001475148	-	2.527611250
106	O8 Ryd(3d)	0.000019901	-	2.137209770
107	O8 Ryd(3d)	0.001062324	-	3.139232344
108	H9 Val(1S)	0.800184109	-	0.259509361
109	H9 Ryd(2S)	0.002442812	-	0.766534919
110	H10 Val(1S)	0.807505216	-	0.233519147
111	H10 Ryd(2S)	0.001487651	-	0.733305732
112	H11 Val(1S)	0.807336284	-	0.238019057
113	H11 Ryd(2S)	0.001096865	-	0.725231952
114	H12 Val(1S)	0.807505216	-	0.233519147
115	H12 Ryd(2S)	0.001487651	-	0.733305732

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(35.70%)p1.80(64.26%)d0.00(0.04%)	1.003657810	-	0.133453020
2	BD(1)C2(C1) 2s(35.19%)p1.84(64.77%)d0.00(0.04%)	0.992022348	-	0.141956993
3	BD(1)C1(C6) 1s(36.68%)p1.73(63.28%)d0.00(0.04%)	1.014498110	-	0.138090104
4	BD(1)C6(C1) 6s(36.70%)p1.72(63.26%)d0.00(0.04%)	0.982502930	-	0.159042623
5	BD(2)C1(C6) 1s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.033625760	-	0.082359812
6	BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.125070126	-	0.092236585
7	BD(1)C1(H12) 1s(27.58%)p2.62(72.36%)d0.00(0.06%)	1.191671786	-	0.052421386
8	BD(1)H12(C1) 12s(100.00%)	0.807502723	-	0.234454510
9	BD(1)C2(C3) 2s(35.19%)p1.84(64.77%)d0.00(0.04%)	0.992022348	-	0.141956993
10	BD(1)C3(C2) 3s(35.70%)p1.80(64.26%)d0.00(0.04%)	1.003657810	-	0.133453020
11	BD(1)C2(H11) 2s(29.58%)p2.38(70.37%)d0.00(0.05%)	1.190679132	-	0.054545969
12	BD(1)H11(C2) 11s(100.00%)	0.807335559	-	0.238524762
13	BD(1)C3(C4) 3s(36.68%)p1.73(63.28%)d0.00(0.04%)	1.014498110	-	0.138090104
14	BD(1)C4(C3) 4s(36.70%)p1.72(63.26%)d0.00(0.04%)	0.982502930	-	0.159042623
15	BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.033625760	-	0.082359812
16	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.125070126	-	0.092236585
17	BD(1)C3(H10) 3s(27.58%)p2.62(72.36%)d0.00(0.06%)	1.191671786	-	0.052421386
18	BD(1)H10(C3) 10s(100.00%)	0.807502723	-	0.234454510
19	BD(1)C4(C5) 4s(34.75%)p1.88(65.21%)d0.00(0.04%)	1.048384290	-	0.122223780
20	BD(1)C5(C4) 5s(34.45%)p1.90(65.50%)d0.00(0.05%)	0.986028737	-	0.148705023
21	BD(1)C4(H9) 4s(28.53%)p2.50(71.42%)d0.00(0.06%)	1.196380695	-	0.075202107
22	BD(1)H9(C4) 9s(100.00%)	0.800177823	-	0.261035958
23	BD(1)C5(C6) 5s(34.45%)p1.90(65.50%)d0.00(0.05%)	0.986028737	-	0.148705023
24	BD(1)C6(C5) 6s(34.75%)p1.88(65.21%)d0.00(0.04%)	1.048384290	-	0.122223780
25	BD(1)C5(O8) 5s(30.78%)p2.24(69.06%)d0.01(0.16%)	0.722830065	-	0.231337812
26	BD(1)O8(C5) 8s(39.57%)p1.53(60.36%)d0.00(0.07%)	1.283272099	-	-0.204020339
27	BD(2)C5(O8) 5s(0.00%)p1.00(99.66%)d0.00(0.34%)	0.887650057	-	0.126361408
28	BD(2)O8(C5) 8s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.594739269	-	0.009715412
29	BD(1)C6(H7) 6s(28.53%)p2.50(71.42%)d0.00(0.06%)	1.196380695	-	0.075202107
30	BD(1)H7(C6) 7s(100.00%)	0.800177823	-	0.261035958
31	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999090564	-	-9.856181482
32	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999083223	-	-9.844803708
33	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999090564	-	-9.856181482
34	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999049962	-	-9.835509162
35	CR(1)C5 s(100.00%)	1.999104902	-	-9.893971612
36	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999049962	-	-9.835509162
37	CR(1)O8 s(100.00%)p0.00(0.00%)	1.999829602	-	-18.615175545
38	LP(1)C2 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.183921107	-	0.078533585
39	LP(1)O8 s(60.44%)p0.65(39.55%)d0.00(0.01%)	1.977894856	-	-0.440694307
40	LP(2)O8 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.899355966	-	0.000479953
41	RY*(1)C1 s(0.59%)p99.99(91.96%)d12.73(7.45%)	0.004644002	-	1.450027052
42	RY*(2)C1 s(0.38%)p99.99(98.05%)d4.12(1.57%)	0.002843809	-	0.889543605
43	RY*(3)C1 s(0.00%)p1.00(10.13%)d8.87(89.87%)	0.001198796	-	2.005763256
44	RY*(4)C1 s(0.00%)p1.00(78.34%)d0.28(21.66%)	0.000316072	-	1.045841395
45	RY*(5)C1 s(92.75%)p0.01(0.76%)d0.07(6.49%)	0.000283514	-	1.304399282
46	RY*(6)C1 s(5.59%)p0.22(1.22%)d16.66(93.18%)	0.000105868	-	2.578014262
47	RY*(7)C1 s(78.02%)p0.00(0.07%)d0.28(21.91%)	0.000048189	-	3.969111550
48	RY*(8)C1 s(11.47%)p0.36(4.13%)d7.36(84.40%)	0.000021157	-	2.634263732
49	RY*(9)C1 s(11.24%)p0.35(3.90%)d7.55(84.86%)	0.000011339	-	2.500711893
50	RY*(10)C1 s(0.00%)p1.00(11.57%)d7.64(88.43%)	0.000004423	-	1.873157452
51	RY*(1)C2 s(0.18%)p99.99(92.14%)d42.03(7.68%)	0.004309515	-	1.444735156
52	RY*(2)C2 s(0.00%)p1.00(98.37%)d0.02(1.63%)	0.002571100	-	0.870230765
53	RY*(3)C2 s(0.00%)p1.00(94.90%)d0.05(5.10%)	0.001747015	-	0.847133252
54	RY*(4)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000469341	-	2.132391445
55	RY*(5)C2 s(97.90%)p0.00(0.03%)d0.02(2.07%)	0.000201355	-	1.370759285
56	RY*(6)C2 s(0.00%)p1.00(1.68%)d58.64(98.32%)	0.000092084	-	2.556584887
57	RY*(7)C2 s(51.05%)p0.00(0.09%)d0.96(48.87%)	0.000042286	-	3.459654690
58	RY*(8)C2 s(3.28%)p2.12(6.97%)d27.37(89.75%)	0.000013084	-	2.358301919
59	RY*(9)C2 s(47.63%)p0.02(0.82%)d1.08(51.54%)	0.000005642	-	3.253247301
60	RY*(10)C2 s(0.00%)p1.00(5.11%)d18.56(94.89%)	0.000001269	-	1.957603136
61	RY*(1)C3 s(0.59%)p99.99(91.96%)d12.73(7.45%)	0.004644002	-	1.450027052
62	RY*(2)C3 s(0.38%)p99.99(98.05%)d4.12(1.57%)	0.002843809	-	0.889543605
63	RY*(3)C3 s(0.00%)p1.00(10.13%)d8.87(89.87%)	0.001198796	-	2.005763256
64	RY*(4)C3 s(0.00%)p1.00(78.34%)d0.28(21.66%)	0.000316072	-	1.045841395
65	RY*(5)C3 s(92.75%)p0.01(0.76%)d0.07(6.49%)	0.000283514	-	1.304399282
66	RY*(6)C3 s(5.59%)p0.22(1.22%)d16.66(93.18%)	0.000105868	-	2.578014262
67	RY*(7)C3 s(78.02%)p0.00(0.07%)d0.28(21.91%)	0.000048189	-	3.969111551
68	RY*(8)C3 s(11.47%)p0.36(4.13%)d7.36(84.40%)	0.000021157	-	2.634263732
69	RY*(9)C3 s(11.24%)p0.35(3.90%)d7.55(84.86%)	0.000011339	-	2.500711893
70	RY*(10)C3 s(0.00%)p1.00(11.57%)d7.64(88.43%)	0.000004423	-	1.873157452
71	RY*(1)C4 s(6.58%)p13.47(88.64%)d0.73(4.77%)	0.004572250	-	1.439602215
72	RY*(2)C4 s(3.90%)p24.29(94.63%)d0.38(1.47%)	0.003113248	-	0.968464996
73	RY*(3)C4 s(0.00%)p1.00(93.93%)d0.06(6.07%)	0.001484595	-	0.900081067
74	RY*(4)C4 s(76.12%)p0.09(6.87%)d0.22(17.00%)	0.000691469	-	1.463497665
75	RY*(5)C4 s(0.00%)p1.00(5.64%)d16.72(94.36%)	0.000340733	-	2.073899807
76	RY*(6)C4 s(10.78%)p0.15(1.58%)d8.13(87.64%)	0.000084436	-	2.477189680
77	RY*(7)C4 s(0.00%)p1.00(0.46%)d99.99(99.54%)	0.000034581	-	1.998028373
78	RY*(8)C4 s(63.26%)p0.01(0.47%)d0.57(36.27%)	0.000032889	-	3.783644651
79	RY*(9)C4 s(32.39%)p0.00(0.13%)d2.08(67.47%)	0.000008925	-	3.084316187
80	RY*(10)C4 s(7.00%)p1.11(7.77%)d12.18(85.23%)	0.000012960	-	2.328020953
81	RY*(1)C5 s(8.52%)p10.65(90.75%)d0.09(0.73%)	0.015713268	-	1.047856623
82	RY*(2)C5 s(0.00%)p1.00(81.53%)d0.23(18.47%)	0.008360453	-	1.375646026
83	RY*(3)C5 s(0.00%)p1.00(10.39%)d8.63(89.61%)	0.005610332	-	2.083435328
84	RY*(4)C5 s(0.00%)p1.00(18.54%)d4.39(81.46%)	0.001810688	-	2.438262611
85	RY*(5)C5 s(74.97%)p0.06(4.87%)d0.27(20.16%)	0.001286370	-	1.828579093
86	RY*(6)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000345311	-	2.104338574
87	RY*(7)C5 s(40.05%)p0.04(1.76%)d1.45(58.19%)	0.000105307	-	2.342102010
88	RY*(8)C5 s(48.76%)p0.05(2.31%)d1.00(48.93%)	0.000083287	-	3.683839294
89	RY*(9)C5 s(0.00%)p1.00(89.96%)d0.11(10.04%)	0.000072453	-	0.993966115
90	RY*(10)C5 s(28.01%)p0.01(0.19%)d2.56(71.80%)	0.000007432	-	2.799725652
91	RY*(1)C6 s(6.58%)p13.47(88.64%)d0.73(4.77%)	0.004572250	-	1.439602215
92	RY*(2)C6 s(3.90%)p24.29(94.63%)d0.38(1.47%)	0.003113248	-	0.968464996
93	RY*(3)C6 s(0.00%)p1.00(93.93%)d0.06(6.07%)	0.001484595	-	0.900081067
94	RY*(4)C6 s(76.12%)p0.09(6.87%)d0.22(17.00%)	0.000691469	-	1.463497665
95	RY*(5)C6 s(0.00%)p1.00(5.64%)d16.72(94.36%)	0.000340733	-	2.073899807
96	RY*(6)C6 s(10.78%)p0.15(1.58%)d8.13(87.64%)	0.000084436	-	2.477189680
97	RY*(7)C6 s(0.00%)p1.00(0.46%)d99.99(99.54%)	0.000034581	-	1.998028373
98	RY*(8)C6 s(63.26%)p0.01(0.47%)d0.57(36.27%)	0.000032889	-	3.783644652
99	RY*(9)C6 s(32.39%)p0.00(0.13%)d2.08(67.47%)	0.000008925	-	3.084316187
100	RY*(10)C6 s(7.00%)p1.11(7.77%)d12.18(85.23%)	0.000012960	-	2.328020952
101	RY*(1)H7 s(100.00%)	0.002449098	-	0.765008322
102	RY*(1)O8 s(0.00%)p1.00(96.71%)d0.03(3.29%)	0.001847190	-	1.339691445
103	RY*(2)O8 s(0.00%)p1.00(97.48%)d0.03(2.52%)	0.001282356	-	1.254832491
104	RY*(3)O8 s(60.02%)p0.64(38.56%)d0.02(1.42%)	0.000169161	-	3.042150050
105	RY*(4)O8 s(56.84%)p0.63(35.94%)d0.13(7.22%)	0.000097725	-	2.128612823
106	RY*(5)O8 s(68.84%)p0.33(22.56%)d0.12(8.60%)	0.000009546	-	2.023379933
107	RY*(6)O8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000009099	-	2.084234727
108	RY*(7)O8 s(0.00%)p1.00(3.36%)d28.74(96.64%)	0.000012737	-	2.536078807
109	RY*(8)O8 s(0.00%)p1.00(2.66%)d36.63(97.34%)	0.000002219	-	2.318957947
110	RY*(9)O8 s(7.82%)p0.38(2.95%)d11.41(89.23%)	0.000005118	-	2.135525808
111	RY*(10)O8 s(6.46%)p0.01(0.07%)d14.46(93.47%)	0.000011508	-	3.213301458
112	RY*(1)H9 s(100.00%)	0.002449098	-	0.765008322
113	RY*(1)H10 s(100.00%)	0.001490143	-	0.732370369
114	RY*(1)H11 s(100.00%)	0.001097590	-	0.724726247
115	RY*(1)H12 s(100.00%)	0.001490143	-	0.732370369

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	1, 2	1.978992579	-	-0.487418301
2	BD(1)C1-C6	3, 4	1.981104111	-	-0.498698721
3	BD(2)C1-C6	5, 6	1.802711628	-	-0.055160260
4	BD(1)C1-H12	7, 8	1.983600364	-	-0.336798342
5	BD(1)C2-C3	9, 10	1.978992579	-	-0.487418301
6	BD(1)C2-H11	11, 12	1.985215205	-	-0.338471437
7	BD(1)C3-C4	13, 14	1.981104111	-	-0.498698721
8	BD(2)C3-C4	15, 16	1.802711628	-	-0.055160260
9	BD(1)C3-H10	17, 18	1.983600364	-	-0.336798342
10	BD(1)C4-C5	19, 20	1.980210316	-	-0.444095692
11	BD(1)C4-H9	21, 22	1.982820716	-	-0.314763341
12	BD(1)C5-C6	23, 24	1.980210316	-	-0.444095692
13	BD(1)C5-O8	25, 26	1.995370226	-	-0.748612688
14	BD(2)C5-O8	27, 28	1.986123935	-	-0.103570167
15	BD(1)C6-H7	29, 30	1.982820715	-	-0.314763340
16	CR(1)C1	31	1.999090564	-	-9.856181482
17	CR(1)C2	32	1.999083223	-	-9.844803708
18	CR(1)C3	33	1.999090564	-	-9.856181482
19	CR(1)C4	34	1.999049962	-	-9.835509162
20	CR(1)C5	35	1.999104902	-	-9.893971612
21	CR(1)C6	36	1.999049962	-	-9.835509162
22	CR(1)O8	37	1.999829602	-	-18.615175545
23	LP(1)C2	38	1.183921107	-	0.078533585
24	LP(1)O8	39	1.977894856	-	-0.440694307
25	LP(2)O8	40	1.899355966	-	0.000479953
26	RY*(1)C1	41	0.004644002	-	1.450027052
27	RY*(2)C1	42	0.002843809	-	0.889543605
28	RY*(3)C1	43	0.001198796	-	2.005763256
29	RY*(4)C1	44	0.000316072	-	1.045841395
30	RY*(5)C1	45	0.000283514	-	1.304399282
31	RY*(6)C1	46	0.000105868	-	2.578014262
32	RY*(7)C1	47	0.000048189	-	3.969111550
33	RY*(8)C1	48	0.000021157	-	2.634263732
34	RY*(9)C1	49	0.000011339	-	2.500711893
35	RY*(10)C1	50	0.000004423	-	1.873157452
36	RY*(1)C2	51	0.004309515	-	1.444735156
37	RY*(2)C2	52	0.002571100	-	0.870230765
38	RY*(3)C2	53	0.001747015	-	0.847133252
39	RY*(4)C2	54	0.000469341	-	2.132391445
40	RY*(5)C2	55	0.000201355	-	1.370759285
41	RY*(6)C2	56	0.000092084	-	2.556584887
42	RY*(7)C2	57	0.000042286	-	3.459654690
43	RY*(8)C2	58	0.000013084	-	2.358301919
44	RY*(9)C2	59	0.000005642	-	3.253247301
45	RY*(10)C2	60	0.000001269	-	1.957603136
46	RY*(1)C3	61	0.004644002	-	1.450027052
47	RY*(2)C3	62	0.002843809	-	0.889543605
48	RY*(3)C3	63	0.001198796	-	2.005763256
49	RY*(4)C3	64	0.000316072	-	1.045841395
50	RY*(5)C3	65	0.000283514	-	1.304399282
51	RY*(6)C3	66	0.000105868	-	2.578014262
52	RY*(7)C3	67	0.000048189	-	3.969111551
53	RY*(8)C3	68	0.000021157	-	2.634263732
54	RY*(9)C3	69	0.000011339	-	2.500711893
55	RY*(10)C3	70	0.000004423	-	1.873157452
56	RY*(1)C4	71	0.004572250	-	1.439602215
57	RY*(2)C4	72	0.003113248	-	0.968464996
58	RY*(3)C4	73	0.001484595	-	0.900081067
59	RY*(4)C4	74	0.000691469	-	1.463497665
60	RY*(5)C4	75	0.000340733	-	2.073899807
61	RY*(6)C4	76	0.000084436	-	2.477189680
62	RY*(7)C4	77	0.000034581	-	1.998028373
63	RY*(8)C4	78	0.000032889	-	3.783644651
64	RY*(9)C4	79	0.000008925	-	3.084316187
65	RY*(10)C4	80	0.000012960	-	2.328020953
66	RY*(1)C5	81	0.015713268	-	1.047856623
67	RY*(2)C5	82	0.008360453	-	1.375646026
68	RY*(3)C5	83	0.005610332	-	2.083435328
69	RY*(4)C5	84	0.001810688	-	2.438262611
70	RY*(5)C5	85	0.001286370	-	1.828579093
71	RY*(6)C5	86	0.000345311	-	2.104338574
72	RY*(7)C5	87	0.000105307	-	2.342102010
73	RY*(8)C5	88	0.000083287	-	3.683839294
74	RY*(9)C5	89	0.000072453	-	0.993966115
75	RY*(10)C5	90	0.000007432	-	2.799725652
76	RY*(1)C6	91	0.004572250	-	1.439602215
77	RY*(2)C6	92	0.003113248	-	0.968464996
78	RY*(3)C6	93	0.001484595	-	0.900081067
79	RY*(4)C6	94	0.000691469	-	1.463497665
80	RY*(5)C6	95	0.000340733	-	2.073899807
81	RY*(6)C6	96	0.000084436	-	2.477189680
82	RY*(7)C6	97	0.000034581	-	1.998028373
83	RY*(8)C6	98	0.000032889	-	3.783644652
84	RY*(9)C6	99	0.000008925	-	3.084316187
85	RY*(10)C6	100	0.000012960	-	2.328020952
86	RY*(1)H7	101	0.002449098	-	0.765008322
87	RY*(1)O8	102	0.001847190	-	1.339691445
88	RY*(2)O8	103	0.001282356	-	1.254832491
89	RY*(3)O8	104	0.000169161	-	3.042150050
90	RY*(4)O8	105	0.000097725	-	2.128612823
91	RY*(5)O8	106	0.000009546	-	2.023379933
92	RY*(6)O8	107	0.000009099	-	2.084234727
93	RY*(7)O8	108	0.000012737	-	2.536078807
94	RY*(8)O8	109	0.000002219	-	2.318957947
95	RY*(9)O8	110	0.000005118	-	2.135525808
96	RY*(10)O8	111	0.000011508	-	3.213301458
97	RY*(1)H9	112	0.002449098	-	0.765008322
98	RY*(1)H10	113	0.001490143	-	0.732370369
99	RY*(1)H11	114	0.001097590	-	0.724726247
100	RY*(1)H12	115	0.001490143	-	0.732370369
101	BD*(1)C1-C2		0.016687577	-	0.762828313
102	BD*(1)C1-C6		0.015896928	-	0.795831447
103	BD*(2)C1-C6		0.355984258	-	0.229756657
104	BD*(1)C1-H12		0.015574145	-	0.623674238
105	BD*(1)C2-C3		0.016687577	-	0.762828313
106	BD*(1)C2-H11		0.012799486	-	0.631542169
107	BD*(1)C3-C4		0.015896928	-	0.795831447
108	BD*(2)C3-C4		0.355984258	-	0.229756657
109	BD*(1)C3-H10		0.015574145	-	0.623674238
110	BD*(1)C4-C5		0.054202710	-	0.715024495
111	BD*(1)C4-H9		0.013737802	-	0.651001406
112	BD*(1)C5-C6		0.054202710	-	0.715024495
113	BD*(1)C5-O8		0.010731939	-	0.775930160
114	BD*(2)C5-O8		0.496265390	-	0.239646986
115	BD*(1)C6-H7		0.013737802	-	0.651001405

THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13