WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H7O2(1-)
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-345.213140086 Hartree
Dipole Moment	4.7786 Debye
Server	batch (294462)
CPU time	7.3 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.520522
2	C	0.426494
3	C	-0.330693
4	C	0.426494
5	C	-0.520522
6	H	0.113322
7	H	0.108216
8	H	0.108216
9	O	-0.578490
10	H	0.016219
11	O	-0.578490
12	H	0.113322
13	H	0.108216
14	H	0.108216

Molecular Orbitals

Display Range		- / 119
Orbital	Symmetry	Occupancy	Energy	Actions
1	B2	2	-18.90033 Hartree
2	A1	2	-18.90033 Hartree
3	A1	2	-10.05534 Hartree
4	B2	2	-10.05534 Hartree
5	B2	2	-10.01747 Hartree
6	A1	2	-10.01747 Hartree
7	A1	2	-9.95662 Hartree
8	A1	2	-0.79969 Hartree
9	B2	2	-0.79107 Hartree
10	A1	2	-0.57571 Hartree
11	B2	2	-0.55637 Hartree
12	A1	2	-0.50316 Hartree
13	B2	2	-0.37952 Hartree
14	A1	2	-0.29098 Hartree
15	B2	2	-0.26435 Hartree
16	A1	2	-0.26433 Hartree
17	B1	2	-0.26034 Hartree
18	A2	2	-0.25482 Hartree
19	A1	2	-0.23345 Hartree
20	B2	2	-0.20127 Hartree
21	B2	2	-0.18979 Hartree
22	A1	2	-0.17265 Hartree
23	B1	2	-0.16064 Hartree
24	A2	2	-0.13286 Hartree
25	A1	2	-0.04194 Hartree
26	B2	2	-0.01630 Hartree
27	B1	2	-0.00039 Hartree
28	A2	0	0.18782 Hartree
29	A1	0	0.25623 Hartree
30	B1	0	0.26581 Hartree
31	B2	0	0.26742 Hartree
32	B2	0	0.31188 Hartree
33	A1	0	0.31208 Hartree
34	A2	0	0.32360 Hartree
35	A1	0	0.32616 Hartree
36	B1	0	0.37207 Hartree
37	A1	0	0.40286 Hartree
38	B2	0	0.41180 Hartree
39	B2	0	0.48416 Hartree
40	A1	0	0.49742 Hartree
41	B2	0	0.58575 Hartree
42	A1	0	0.60991 Hartree
43	B1	0	0.70907 Hartree
44	A2	0	0.72364 Hartree
45	A1	0	0.73943 Hartree
46	B2	0	0.74279 Hartree
47	B2	0	0.75880 Hartree
48	A1	0	0.77483 Hartree
49	B1	0	0.78707 Hartree
50	A1	0	0.82776 Hartree
51	A1	0	0.85536 Hartree
52	A2	0	0.88790 Hartree
53	B1	0	0.89550 Hartree
54	B2	0	0.90810 Hartree
55	A1	0	0.91402 Hartree
56	B2	0	0.92710 Hartree
57	A2	0	1.01954 Hartree
58	B1	0	1.02374 Hartree
59	A1	0	1.02746 Hartree
60	B2	0	1.05266 Hartree
61	A1	0	1.06588 Hartree
62	A1	0	1.07856 Hartree
63	B2	0	1.09099 Hartree
64	B2	0	1.10141 Hartree
65	A1	0	1.11657 Hartree
66	B2	0	1.17917 Hartree
67	A2	0	1.21876 Hartree
68	B1	0	1.24076 Hartree
69	A1	0	1.24439 Hartree
70	B2	0	1.32325 Hartree
71	B2	0	1.36536 Hartree
72	A1	0	1.37021 Hartree
73	A1	0	1.38325 Hartree
74	A1	0	1.49702 Hartree
75	A2	0	1.54822 Hartree
76	B1	0	1.58766 Hartree
77	B2	0	1.61588 Hartree
78	A2	0	1.63094 Hartree
79	B1	0	1.72293 Hartree
80	B2	0	1.84860 Hartree
81	A1	0	1.89919 Hartree
82	B2	0	1.93021 Hartree
83	B2	0	1.97959 Hartree
84	A1	0	1.98052 Hartree
85	A2	0	2.01010 Hartree
86	B1	0	2.02217 Hartree
87	A1	0	2.05220 Hartree
88	B1	0	2.08585 Hartree
89	A1	0	2.12247 Hartree
90	B2	0	2.12363 Hartree
91	B2	0	2.15749 Hartree
92	A2	0	2.17095 Hartree
93	A1	0	2.18694 Hartree
94	B1	0	2.31223 Hartree
95	A1	0	2.31263 Hartree
96	B2	0	2.33622 Hartree
97	A2	0	2.36165 Hartree
98	A1	0	2.42446 Hartree
99	A1	0	2.51469 Hartree
100	A2	0	2.54654 Hartree
101	B1	0	2.56673 Hartree
102	B2	0	2.57586 Hartree
103	B2	0	2.62001 Hartree
104	B1	0	2.75694 Hartree
105	A1	0	2.83486 Hartree
106	A1	0	2.91087 Hartree
107	A2	0	2.92985 Hartree
108	B2	0	2.95109 Hartree
109	A1	0	3.13689 Hartree
110	B2	0	3.15789 Hartree
111	B2	0	3.18722 Hartree
112	A1	0	3.44164 Hartree
113	A1	0	4.14985 Hartree
114	B2	0	4.20449 Hartree
115	A1	0	4.36769 Hartree
116	B2	0	4.42013 Hartree
117	A1	0	4.45496 Hartree
118	B2	0	4.63353 Hartree
119	A1	0	4.81503 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.74478
2	C	0.48105
3	C	-0.59014
4	C	0.48105
5	C	-0.74478
6	H	0.21835
7	H	0.20975
8	H	0.20975
9	O	-0.66912
10	H	0.18016
11	O	-0.66912
12	H	0.21835
13	H	0.20975
14	H	0.20975

Natural Atomic Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994543	-10.017432978 Hartree
2	C1 Val(2s)	1.144747134	-0.038982480 Hartree
3	C1 Ryd(3s)	0.000396419	1.555929825 Hartree
4	C1 Ryd(4s)	0.000009663	4.280178800 Hartree
5	C1 Val(2p)	1.213284401	0.075898653 Hartree
6	C1 Ryd(3p)	0.000084861	0.793339539 Hartree
7	C1 Val(2p)	1.182793258	0.082998661 Hartree
8	C1 Ryd(3p)	0.001768980	0.787272357 Hartree
9	C1 Val(2p)	1.196283174	0.084724879 Hartree
10	C1 Ryd(3p)	0.001195322	0.772991467 Hartree
11	C1 Ryd(3d)	0.000162613	1.906585388 Hartree
12	C1 Ryd(3d)	0.001558192	2.333541083 Hartree
13	C1 Ryd(3d)	0.000993538	2.372256844 Hartree
14	C1 Ryd(3d)	0.001305465	2.351996109 Hartree
15	C1 Ryd(3d)	0.000199776	2.083486182 Hartree
16	C2 Cor(1s)	1.999995950	-10.055311615 Hartree
17	C2 Val(2s)	0.836151369	0.120269034 Hartree
18	C2 Ryd(3s)	0.003354585	1.526749816 Hartree
19	C2 Ryd(4s)	0.000183885	3.909727733 Hartree
20	C2 Val(2p)	0.838173879	0.103764095 Hartree
21	C2 Ryd(3p)	0.002222747	0.821935583 Hartree
22	C2 Val(2p)	1.000287968	0.204852853 Hartree
23	C2 Ryd(3p)	0.006274782	1.037196553 Hartree
24	C2 Val(2p)	0.805462582	0.254804954 Hartree
25	C2 Ryd(3p)	0.019328343	1.021332865 Hartree
26	C2 Ryd(3d)	0.000737064	2.110070851 Hartree
27	C2 Ryd(3d)	0.001957266	2.285890777 Hartree
28	C2 Ryd(3d)	0.002920495	2.721188174 Hartree
29	C2 Ryd(3d)	0.000436137	2.460012128 Hartree
30	C2 Ryd(3d)	0.001466096	2.604040430 Hartree
31	C3 Cor(1s)	1.999996404	-9.956597308 Hartree
32	C3 Val(2s)	0.985999938	0.102312310 Hartree
33	C3 Ryd(3s)	0.000837894	1.258962412 Hartree
34	C3 Ryd(4s)	0.000101918	4.438945048 Hartree
35	C3 Val(2p)	1.341799844	0.089593453 Hartree
36	C3 Ryd(3p)	0.003165226	0.845315344 Hartree
37	C3 Val(2p)	1.097438307	0.194744315 Hartree
38	C3 Ryd(3p)	0.002307113	1.084526790 Hartree
39	C3 Val(2p)	1.152216958	0.164453868 Hartree
40	C3 Ryd(3p)	0.003400640	1.325810831 Hartree
41	C3 Ryd(3d)	0.000162314	2.160419466 Hartree
42	C3 Ryd(3d)	0.000120250	2.013109470 Hartree
43	C3 Ryd(3d)	0.000779198	2.584953013 Hartree
44	C3 Ryd(3d)	0.000692469	2.615040093 Hartree
45	C3 Ryd(3d)	0.001122400	2.454391269 Hartree
46	C4 Cor(1s)	1.999995950	-10.055311615 Hartree
47	C4 Val(2s)	0.836151369	0.120269034 Hartree
48	C4 Ryd(3s)	0.003354585	1.526749816 Hartree
49	C4 Ryd(4s)	0.000183885	3.909727733 Hartree
50	C4 Val(2p)	0.838173879	0.103764095 Hartree
51	C4 Ryd(3p)	0.002222747	0.821935583 Hartree
52	C4 Val(2p)	1.000287968	0.204852853 Hartree
53	C4 Ryd(3p)	0.006274782	1.037196553 Hartree
54	C4 Val(2p)	0.805462582	0.254804954 Hartree
55	C4 Ryd(3p)	0.019328343	1.021332865 Hartree
56	C4 Ryd(3d)	0.000737064	2.110070851 Hartree
57	C4 Ryd(3d)	0.001957266	2.285890777 Hartree
58	C4 Ryd(3d)	0.002920495	2.721188174 Hartree
59	C4 Ryd(3d)	0.000436137	2.460012128 Hartree
60	C4 Ryd(3d)	0.001466096	2.604040430 Hartree
61	C5 Cor(1s)	1.999994543	-10.017432978 Hartree
62	C5 Val(2s)	1.144747134	-0.038982480 Hartree
63	C5 Ryd(3s)	0.000396419	1.555929825 Hartree
64	C5 Ryd(4s)	0.000009663	4.280178800 Hartree
65	C5 Val(2p)	1.213284401	0.075898653 Hartree
66	C5 Ryd(3p)	0.000084861	0.793339539 Hartree
67	C5 Val(2p)	1.182793258	0.082998661 Hartree
68	C5 Ryd(3p)	0.001768980	0.787272357 Hartree
69	C5 Val(2p)	1.196283174	0.084724879 Hartree
70	C5 Ryd(3p)	0.001195322	0.772991467 Hartree
71	C5 Ryd(3d)	0.000162613	1.906585388 Hartree
72	C5 Ryd(3d)	0.001558192	2.333541083 Hartree
73	C5 Ryd(3d)	0.000993538	2.372256844 Hartree
74	C5 Ryd(3d)	0.001305465	2.351996109 Hartree
75	C5 Ryd(3d)	0.000199776	2.083486182 Hartree
76	H6 Val(1s)	0.778669003	0.247415709 Hartree
77	H6 Ryd(2s)	0.002979470	0.803164894 Hartree
78	H7 Val(1s)	0.788840851	0.226635636 Hartree
79	H7 Ryd(2s)	0.001414002	0.806705365 Hartree
80	H8 Val(1s)	0.788840851	0.226635636 Hartree
81	H8 Ryd(2s)	0.001414002	0.806705365 Hartree
82	O9 Cor(1s)	1.999998050	-18.900268154 Hartree
83	O9 Val(2s)	1.702548435	-0.438343895 Hartree
84	O9 Ryd(3s)	0.000412121	2.114759807 Hartree
85	O9 Ryd(4s)	0.000061061	3.733553017 Hartree
86	O9 Val(2p)	1.491003843	-0.017246401 Hartree
87	O9 Ryd(3p)	0.001026206	1.232369631 Hartree
88	O9 Val(2p)	1.866781982	-0.026961032 Hartree
89	O9 Ryd(3p)	0.001943572	1.395901057 Hartree
90	O9 Val(2p)	1.594825741	-0.046669067 Hartree
91	O9 Ryd(3p)	0.000345430	1.510576766 Hartree
92	O9 Ryd(3d)	0.000080987	2.059473954 Hartree
93	O9 Ryd(3d)	0.003034980	2.216825487 Hartree
94	O9 Ryd(3d)	0.002907661	2.436553466 Hartree
95	O9 Ryd(3d)	0.000090386	2.090537134 Hartree
96	O9 Ryd(3d)	0.004061949	2.774847527 Hartree
97	H10 Val(1s)	0.818593457	0.257882096 Hartree
98	H10 Ryd(2s)	0.001243534	0.829479279 Hartree
99	O11 Cor(1s)	1.999998050	-18.900268154 Hartree
100	O11 Val(2s)	1.702548435	-0.438343895 Hartree
101	O11 Ryd(3s)	0.000412121	2.114759807 Hartree
102	O11 Ryd(4s)	0.000061061	3.733553017 Hartree
103	O11 Val(2p)	1.491003843	-0.017246401 Hartree
104	O11 Ryd(3p)	0.001026206	1.232369631 Hartree
105	O11 Val(2p)	1.866781982	-0.026961032 Hartree
106	O11 Ryd(3p)	0.001943572	1.395901057 Hartree
107	O11 Val(2p)	1.594825741	-0.046669067 Hartree
108	O11 Ryd(3p)	0.000345430	1.510576766 Hartree
109	O11 Ryd(3d)	0.000080987	2.059473954 Hartree
110	O11 Ryd(3d)	0.003034980	2.216825487 Hartree
111	O11 Ryd(3d)	0.002907661	2.436553466 Hartree
112	O11 Ryd(3d)	0.000090386	2.090537134 Hartree
113	O11 Ryd(3d)	0.004061949	2.774847527 Hartree
114	H12 Val(1s)	0.778669003	0.247415709 Hartree
115	H12 Ryd(2s)	0.002979470	0.803164894 Hartree
116	H13 Val(1s)	0.788840851	0.226635636 Hartree
117	H13 Ryd(2s)	0.001414002	0.806705365 Hartree
118	H14 Val(1s)	0.788840851	0.226635636 Hartree
119	H14 Ryd(2s)	0.001414002	0.806705365 Hartree

Natural Hybrid Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994543	-10.017432978 Hartree
2	CR(1)C2 s(100.00%)	1.999995950	-10.055311615 Hartree
3	CR(1)C3 s(100.00%)	1.999996404	-9.956597308 Hartree
4	CR(1)C4 s(100.00%)	1.999995950	-10.055311615 Hartree
5	CR(1)C5 s(100.00%)	1.999994543	-10.017432978 Hartree
6	CR(1)O9 s(100.00%)	1.999998050	-18.900268154 Hartree
7	CR(1)O11 s(100.00%)	1.999998050	-18.900268154 Hartree
8	LP(1)C3 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.343044239	0.087090358 Hartree
9	LP(1)O9 s(59.09%)p0.69(40.87%)d0.00(0.04%)	1.977741630	-0.329393348 Hartree
10	LP(2)O9 s(0.01%)p1.00(99.85%)d0.00(0.14%)	1.887482302	-0.027220074 Hartree
11	LP(1)O11 s(59.09%)p0.69(40.87%)d0.00(0.04%)	1.977741630	-0.329393348 Hartree
12	LP(2)O11 s(0.01%)p1.00(99.85%)d0.00(0.14%)	1.887482302	-0.027220074 Hartree
13	BD(1)C1(C2) 1s(28.75%)p2.48(71.20%)d0.00(0.05%)	1.110954966	0.075509728 Hartree
14	BD(1)C2(C1) 2s(29.30%)p2.41(70.64%)d0.00(0.06%)	0.948520884	0.131185584 Hartree
15	BD(1)C1(H12) 1s(24.05%)p3.16(75.87%)d0.00(0.08%)	1.219867600	0.050956793 Hartree
16	BD(1)H12(C1) 12s(100.00%)	0.778666042	0.248555390 Hartree
17	BD(1)C1(H13) 1s(23.59%)p3.24(76.32%)d0.00(0.09%)	1.205234684	0.045499277 Hartree
18	BD(1)H13(C1) 13s(100.00%)	0.788839440	0.227409637 Hartree
19	BD(1)C1(H14) 1s(23.59%)p3.24(76.32%)d0.00(0.09%)	1.205234684	0.045499277 Hartree
20	BD(1)H14(C1) 14s(100.00%)	0.788839440	0.227409637 Hartree
21	BD(1)C2(C3) 2s(39.29%)p1.54(60.66%)d0.00(0.05%)	0.998402816	0.188450529 Hartree
22	BD(1)C3(C2) 3s(36.00%)p1.78(63.95%)d0.00(0.06%)	1.032879181	0.184416982 Hartree
23	BD(1)C2(O11) 2s(31.23%)p2.20(68.62%)d0.00(0.15%)	0.701500827	0.286100698 Hartree
24	BD(1)O11(C2) 11s(40.88%)p1.44(58.84%)d0.01(0.27%)	1.306561809	-0.151629753 Hartree
25	BD(2)C2(O11) 2s(0.00%)p1.00(99.77%)d0.00(0.23%)	0.838173180	0.104903762 Hartree
26	BD(2)O11(C2) 11s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.494012285	-0.017328686 Hartree
27	BD(1)C3(C4) 3s(36.00%)p1.78(63.95%)d0.00(0.06%)	1.032879181	0.184416982 Hartree
28	BD(1)C4(C3) 4s(39.29%)p1.54(60.66%)d0.00(0.05%)	0.998402816	0.188450529 Hartree
29	BD(1)C3(H10) 3s(27.95%)p2.57(71.97%)d0.00(0.08%)	1.172799520	0.108622175 Hartree
30	BD(1)H10(C3) 10s(100.00%)	0.818591542	0.258711782 Hartree
31	BD(1)C4(C5) 4s(29.30%)p2.41(70.64%)d0.00(0.06%)	0.948520884	0.131185584 Hartree
32	BD(1)C5(C4) 5s(28.75%)p2.48(71.20%)d0.00(0.05%)	1.110954966	0.075509728 Hartree
33	BD(1)C4(O9) 4s(31.23%)p2.20(68.62%)d0.00(0.15%)	0.701500827	0.286100698 Hartree
34	BD(1)O9(C4) 9s(40.88%)p1.44(58.84%)d0.01(0.27%)	1.306561809	-0.151629753 Hartree
35	BD(2)C4(O9) 4s(0.00%)p1.00(99.77%)d0.00(0.23%)	0.838173180	0.104903762 Hartree
36	BD(2)O9(C4) 9s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.494012285	-0.017328686 Hartree
37	BD(1)C5(H6) 5s(24.05%)p3.16(75.87%)d0.00(0.08%)	1.219867600	0.050956793 Hartree
38	BD(1)H6(C5) 6s(100.00%)	0.778666042	0.248555390 Hartree
39	BD(1)C5(H7) 5s(23.59%)p3.24(76.32%)d0.00(0.09%)	1.205234684	0.045499277 Hartree
40	BD(1)H7(C5) 7s(100.00%)	0.788839440	0.227409637 Hartree
41	BD(1)C5(H8) 5s(23.59%)p3.24(76.32%)d0.00(0.09%)	1.205234684	0.045499277 Hartree
42	BD(1)H8(C5) 8s(100.00%)	0.788839440	0.227409637 Hartree
43	RY(1)C1 s(4.12%)p22.56(92.87%)d0.73(3.01%)	0.001983551	0.965594913 Hartree
44	RY(2)C1 s(26.11%)p2.27(59.32%)d0.56(14.57%)	0.000989286	1.127843752 Hartree
45	RY(3)C1 s(0.00%)p1.00(2.67%)d36.52(97.33%)	0.000310781	2.089684570 Hartree
46	RY(4)C1 s(8.69%)p3.72(32.32%)d6.79(59.00%)	0.000099151	1.648495082 Hartree
47	RY(5)C1 s(0.00%)p1.00(40.92%)d1.44(59.08%)	0.000047743	1.489924207 Hartree
48	RY(6)C1 s(42.61%)p0.23(9.73%)d1.12(47.66%)	0.000040225	2.110448240 Hartree
49	RY(7)C1 s(27.96%)p0.10(2.68%)d2.48(69.36%)	0.000013992	2.574406159 Hartree
50	RY(8)C1 s(48.85%)p0.03(1.49%)d1.02(49.66%)	0.000002650	2.798532523 Hartree
51	RY(9)C1 s(0.00%)p1.00(56.53%)d0.77(43.47%)	0.000002301	1.448061210 Hartree
52	RY(10)C1 s(41.70%)p0.04(1.75%)d1.36(56.55%)	0.000001183	2.971761575 Hartree
53	RY(1)C2 s(9.43%)p9.54(89.92%)d0.07(0.65%)	0.017547277	0.963227083 Hartree
54	RY(2)C2 s(0.67%)p99.99(77.28%)d32.71(22.04%)	0.007015357	1.404479069 Hartree
55	RY(3)C2 s(0.00%)p1.00(20.67%)d3.84(79.33%)	0.003746655	1.996858289 Hartree
56	RY(4)C2 s(1.10%)p20.02(22.01%)d69.94(76.89%)	0.001811763	2.360860902 Hartree
57	RY(5)C2 s(0.00%)p1.00(66.16%)d0.51(33.84%)	0.001158840	1.280151591 Hartree
58	RY(6)C2 s(58.15%)p0.09(5.10%)d0.63(36.75%)	0.000744360	1.910343367 Hartree
59	RY(7)C2 s(50.46%)p0.09(4.65%)d0.89(44.88%)	0.000213137	3.248929558 Hartree
60	RY(8)C2 s(77.19%)p0.01(0.97%)d0.28(21.84%)	0.000108107	2.910408050 Hartree
61	RY(9)C2 s(0.00%)p1.00(13.40%)d6.46(86.60%)	0.000012281	1.939747664 Hartree
62	RY(10)C2 s(3.18%)p0.05(0.14%)d30.37(96.67%)	0.000001713	2.456189701 Hartree
63	RY(1)C3 s(7.74%)p11.58(89.65%)d0.34(2.60%)	0.003546493	1.340692815 Hartree
64	RY(2)C3 s(0.00%)p1.00(97.57%)d0.02(2.43%)	0.002038662	0.858226168 Hartree
65	RY(3)C3 s(0.00%)p1.00(93.68%)d0.07(6.32%)	0.001902434	1.217309448 Hartree
66	RY(4)C3 s(69.95%)p0.03(2.44%)d0.39(27.61%)	0.000744555	1.696252273 Hartree
67	RY(5)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000162314	2.160419466 Hartree
68	RY(6)C3 s(0.00%)p1.00(6.38%)d14.69(93.62%)	0.000103382	2.443146936 Hartree
69	RY(7)C3 s(84.89%)p0.00(0.22%)d0.18(14.89%)	0.000038423	4.056316367 Hartree
70	RY(8)C3 s(0.00%)p1.00(2.43%)d40.09(97.57%)	0.000002419	2.002701742 Hartree
71	RY(9)C3 s(19.07%)p0.37(7.07%)d3.87(73.86%)	0.000003104	2.255759339 Hartree
72	RY(10)C3 s(18.41%)p0.04(0.70%)d4.39(80.89%)	0.000000563	2.737206630 Hartree
73	RY(1)C4 s(9.43%)p9.54(89.92%)d0.07(0.65%)	0.017547277	0.963227083 Hartree
74	RY(2)C4 s(0.67%)p99.99(77.28%)d32.71(22.04%)	0.007015357	1.404479069 Hartree
75	RY(3)C4 s(0.00%)p1.00(20.67%)d3.84(79.33%)	0.003746655	1.996858289 Hartree
76	RY(4)C4 s(1.10%)p20.02(22.01%)d69.94(76.89%)	0.001811763	2.360860902 Hartree
77	RY(5)C4 s(0.00%)p1.00(66.16%)d0.51(33.84%)	0.001158840	1.280151591 Hartree
78	RY(6)C4 s(58.15%)p0.09(5.10%)d0.63(36.75%)	0.000744360	1.910343367 Hartree
79	RY(7)C4 s(50.46%)p0.09(4.65%)d0.89(44.88%)	0.000213137	3.248929558 Hartree
80	RY(8)C4 s(77.19%)p0.01(0.97%)d0.28(21.84%)	0.000108107	2.910408049 Hartree
81	RY(9)C4 s(0.00%)p1.00(13.40%)d6.46(86.60%)	0.000012281	1.939747664 Hartree
82	RY(10)C4 s(3.18%)p0.05(0.14%)d30.37(96.67%)	0.000001713	2.456189701 Hartree
83	RY(1)C5 s(4.12%)p22.56(92.87%)d0.73(3.01%)	0.001983551	0.965594913 Hartree
84	RY(2)C5 s(26.11%)p2.27(59.32%)d0.56(14.57%)	0.000989286	1.127843752 Hartree
85	RY(3)C5 s(0.00%)p1.00(2.67%)d36.52(97.33%)	0.000310781	2.089684570 Hartree
86	RY(4)C5 s(8.69%)p3.72(32.32%)d6.79(59.00%)	0.000099151	1.648495082 Hartree
87	RY(5)C5 s(0.00%)p1.00(40.92%)d1.44(59.08%)	0.000047743	1.489924207 Hartree
88	RY(6)C5 s(42.61%)p0.23(9.73%)d1.12(47.66%)	0.000040225	2.110448239 Hartree
89	RY(7)C5 s(27.96%)p0.10(2.68%)d2.48(69.36%)	0.000013992	2.574406157 Hartree
90	RY(8)C5 s(48.85%)p0.03(1.49%)d1.02(49.66%)	0.000002650	2.798532532 Hartree
91	RY(9)C5 s(0.00%)p1.00(56.53%)d0.77(43.47%)	0.000002301	1.448061210 Hartree
92	RY(10)C5 s(41.70%)p0.04(1.75%)d1.36(56.55%)	0.000001183	2.971761570 Hartree
93	RY(1)H6 s(100.00%)	0.002982431	0.802025213 Hartree
94	RY(1)H7 s(100.00%)	0.001415413	0.805931363 Hartree
95	RY(1)H8 s(100.00%)	0.001415413	0.805931363 Hartree
96	RY(1)O9 s(0.05%)p99.99(98.44%)d30.47(1.51%)	0.001939670	1.344208719 Hartree
97	RY(2)O9 s(0.00%)p1.00(96.16%)d0.04(3.84%)	0.001127698	1.233377478 Hartree
98	RY(3)O9 s(46.73%)p0.88(41.09%)d0.26(12.18%)	0.000143231	2.236212487 Hartree
99	RY(4)O9 s(63.86%)p0.36(22.94%)d0.21(13.21%)	0.000076479	2.414271575 Hartree
100	RY(5)O9 s(0.67%)p6.78(4.53%)d99.99(94.80%)	0.000022115	2.413014589 Hartree
101	RY(6)O9 s(56.99%)p0.37(21.08%)d0.38(21.92%)	0.000007670	2.126938658 Hartree
102	RY(7)O9 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000005644	2.115559071 Hartree
103	RY(8)O9 s(1.60%)p4.42(7.05%)d57.17(91.35%)	0.000002907	2.483912719 Hartree
104	RY(9)O9 s(0.00%)p1.00(3.71%)d25.95(96.29%)	0.000000389	2.159814808 Hartree
105	RY(10)O9 s(30.13%)p0.18(5.29%)d2.14(64.58%)	0.000000526	3.034439210 Hartree
106	RY(1)H10 s(100.00%)	0.001245449	0.828649593 Hartree
107	RY(1)O11 s(0.05%)p99.99(98.44%)d30.47(1.51%)	0.001939670	1.344208719 Hartree
108	RY(2)O11 s(0.00%)p1.00(96.16%)d0.04(3.84%)	0.001127698	1.233377478 Hartree
109	RY(3)O11 s(46.73%)p0.88(41.09%)d0.26(12.18%)	0.000143231	2.236212486 Hartree
110	RY(4)O11 s(63.86%)p0.36(22.94%)d0.21(13.21%)	0.000076479	2.414271575 Hartree
111	RY(5)O11 s(0.67%)p6.78(4.53%)d99.99(94.80%)	0.000022115	2.413014589 Hartree
112	RY(6)O11 s(56.99%)p0.37(21.08%)d0.38(21.92%)	0.000007670	2.126938657 Hartree
113	RY(7)O11 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000005644	2.115559071 Hartree
114	RY(8)O11 s(1.60%)p4.42(7.05%)d57.17(91.35%)	0.000002907	2.483912720 Hartree
115	RY(9)O11 s(0.00%)p1.00(3.71%)d25.95(96.29%)	0.000000389	2.159814808 Hartree
116	RY(10)O11 s(30.13%)p0.18(5.29%)d2.14(64.58%)	0.000000526	3.034439210 Hartree
117	RY(1)H12 s(100.00%)	0.002982431	0.802025213 Hartree
118	RY(1)H13 s(100.00%)	0.001415413	0.805931363 Hartree
119	RY(1)H14 s(100.00%)	0.001415413	0.805931363 Hartree

Natural Bond Orbitals

Display Range		- / 119
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1136	1.999994543	-10.017432978 Hartree
2	CR(1)C2	1137	1.999995950	-10.055311615 Hartree
3	CR(1)C3	1138	1.999996404	-9.956597308 Hartree
4	CR(1)C4	1139	1.999995950	-10.055311615 Hartree
5	CR(1)C5	1140	1.999994543	-10.017432978 Hartree
6	CR(1)O9	1141	1.999998050	-18.900268154 Hartree
7	CR(1)O11	1142	1.999998050	-18.900268154 Hartree
8	LP(1)C3	1143	1.343044239	0.087090358 Hartree
9	LP(1)O9	1144	1.977741630	-0.329393348 Hartree
10	LP(2)O9	1145	1.887482302	-0.027220074 Hartree
11	LP(1)O11	1146	1.977741630	-0.329393348 Hartree
12	LP(2)O11	1147	1.887482302	-0.027220074 Hartree
13	BD(1)C1-C2	1148, 1149	1.990241620	-0.336717943 Hartree
14	BD(1)C1-H12	1150, 1151	1.993154558	-0.308735283 Hartree
15	BD(1)C1-H13	1152, 1153	1.986421744	-0.314601262 Hartree
16	BD(1)C1-H14	1154, 1155	1.986421744	-0.314601262 Hartree
17	BD(1)C2-C3	1156, 1157	1.984921075	-0.380037674 Hartree
18	BD(1)C2-O11	1158, 1159	1.995475875	-0.647952725 Hartree
19	BD(2)C2-O11	1160, 1161	1.981060796	-0.138039914 Hartree
20	BD(1)C3-C4	1162, 1163	1.984921075	-0.380037674 Hartree
21	BD(1)C3-H10	1164, 1165	1.978575530	-0.276639099 Hartree
22	BD(1)C4-C5	1166, 1167	1.990241620	-0.336717943 Hartree
23	BD(1)C4-O9	1168, 1169	1.995475875	-0.647952725 Hartree
24	BD(2)C4-O9	1170, 1171	1.981060796	-0.138039914 Hartree
25	BD(1)C5-H6	1172, 1173	1.993154558	-0.308735283 Hartree
26	BD(1)C5-H7	1174, 1175	1.986421744	-0.314601262 Hartree
27	BD(1)C5-H8	1176, 1177	1.986421744	-0.314601262 Hartree
28	BD*(1)C1-C2		0.069234230	0.543413255 Hartree
29	BD*(1)C1-H12		0.005379084	0.608247467 Hartree
30	BD*(1)C1-H13		0.007652379	0.587510177 Hartree
31	BD*(1)C1-H14		0.007652379	0.587510177 Hartree
32	BD*(1)C2-C3		0.046360922	0.752905184 Hartree
33	BD*(1)C2-O11		0.012586762	0.782423671 Hartree
34	BD*(2)C2-O11		0.351124669	0.225614989 Hartree
35	BD*(1)C3-C4		0.046360922	0.752905184 Hartree
36	BD*(1)C3-H10		0.012815532	0.643973056 Hartree
37	BD*(1)C4-C5		0.069234230	0.543413255 Hartree
38	BD*(1)C4-O9		0.012586762	0.782423671 Hartree
39	BD*(2)C4-O9		0.351124669	0.225614989 Hartree
40	BD*(1)C5-H6		0.005379084	0.608247467 Hartree
41	BD*(1)C5-H7		0.007652379	0.587510177 Hartree
42	BD*(1)C5-H8		0.007652379	0.587510177 Hartree
43	RY(1)C1	1178	0.001983551	0.965594913 Hartree
44	RY(2)C1	1179	0.000989286	1.127843752 Hartree
45	RY(3)C1	1180	0.000310781	2.089684570 Hartree
46	RY(4)C1	1181	0.000099151	1.648495082 Hartree
47	RY(5)C1	1182	0.000047743	1.489924207 Hartree
48	RY(6)C1	1183	0.000040225	2.110448240 Hartree
49	RY(7)C1	1184	0.000013992	2.574406159 Hartree
50	RY(8)C1	1185	0.000002650	2.798532523 Hartree
51	RY(9)C1	1186	0.000002301	1.448061210 Hartree
52	RY(10)C1	1187	0.000001183	2.971761575 Hartree
53	RY(1)C2	1188	0.017547277	0.963227083 Hartree
54	RY(2)C2	1189	0.007015357	1.404479069 Hartree
55	RY(3)C2	1190	0.003746655	1.996858289 Hartree
56	RY(4)C2	1191	0.001811763	2.360860902 Hartree
57	RY(5)C2	1192	0.001158840	1.280151591 Hartree
58	RY(6)C2	1193	0.000744360	1.910343367 Hartree
59	RY(7)C2	1194	0.000213137	3.248929558 Hartree
60	RY(8)C2	1195	0.000108107	2.910408050 Hartree
61	RY(9)C2	1196	0.000012281	1.939747664 Hartree
62	RY(10)C2	1197	0.000001713	2.456189701 Hartree
63	RY(1)C3	1198	0.003546493	1.340692815 Hartree
64	RY(2)C3	1199	0.002038662	0.858226168 Hartree
65	RY(3)C3	1200	0.001902434	1.217309448 Hartree
66	RY(4)C3	1201	0.000744555	1.696252273 Hartree
67	RY(5)C3	1202	0.000162314	2.160419466 Hartree
68	RY(6)C3	1203	0.000103382	2.443146936 Hartree
69	RY(7)C3	1204	0.000038423	4.056316367 Hartree
70	RY(8)C3	1205	0.000002419	2.002701742 Hartree
71	RY(9)C3	1206	0.000003104	2.255759339 Hartree
72	RY(10)C3	1207	0.000000563	2.737206630 Hartree
73	RY(1)C4	1208	0.017547277	0.963227083 Hartree
74	RY(2)C4	1209	0.007015357	1.404479069 Hartree
75	RY(3)C4	1210	0.003746655	1.996858289 Hartree
76	RY(4)C4	1211	0.001811763	2.360860902 Hartree
77	RY(5)C4	1212	0.001158840	1.280151591 Hartree
78	RY(6)C4	1213	0.000744360	1.910343367 Hartree
79	RY(7)C4	1214	0.000213137	3.248929558 Hartree
80	RY(8)C4	1215	0.000108107	2.910408049 Hartree
81	RY(9)C4	1216	0.000012281	1.939747664 Hartree
82	RY(10)C4	1217	0.000001713	2.456189701 Hartree
83	RY(1)C5	1218	0.001983551	0.965594913 Hartree
84	RY(2)C5	1219	0.000989286	1.127843752 Hartree
85	RY(3)C5	1220	0.000310781	2.089684570 Hartree
86	RY(4)C5	1221	0.000099151	1.648495082 Hartree
87	RY(5)C5	1222	0.000047743	1.489924207 Hartree
88	RY(6)C5	1223	0.000040225	2.110448239 Hartree
89	RY(7)C5	1224	0.000013992	2.574406157 Hartree
90	RY(8)C5	1225	0.000002650	2.798532532 Hartree
91	RY(9)C5	1226	0.000002301	1.448061210 Hartree
92	RY(10)C5	1227	0.000001183	2.971761570 Hartree
93	RY(1)H6	1228	0.002982431	0.802025213 Hartree
94	RY(1)H7	1229	0.001415413	0.805931363 Hartree
95	RY(1)H8	1230	0.001415413	0.805931363 Hartree
96	RY(1)O9	1231	0.001939670	1.344208719 Hartree
97	RY(2)O9	1232	0.001127698	1.233377478 Hartree
98	RY(3)O9	1233	0.000143231	2.236212487 Hartree
99	RY(4)O9	1234	0.000076479	2.414271575 Hartree
100	RY(5)O9	1235	0.000022115	2.413014589 Hartree
101	RY(6)O9	1236	0.000007670	2.126938658 Hartree
102	RY(7)O9	1237	0.000005644	2.115559071 Hartree
103	RY(8)O9	1238	0.000002907	2.483912719 Hartree
104	RY(9)O9	1239	0.000000389	2.159814808 Hartree
105	RY(10)O9	1240	0.000000526	3.034439210 Hartree
106	RY(1)H10	1241	0.001245449	0.828649593 Hartree
107	RY(1)O11	1242	0.001939670	1.344208719 Hartree
108	RY(2)O11	1243	0.001127698	1.233377478 Hartree
109	RY(3)O11	1244	0.000143231	2.236212486 Hartree
110	RY(4)O11	1245	0.000076479	2.414271575 Hartree
111	RY(5)O11	1246	0.000022115	2.413014589 Hartree
112	RY(6)O11	1247	0.000007670	2.126938657 Hartree
113	RY(7)O11	1248	0.000005644	2.115559071 Hartree
114	RY(8)O11	1249	0.000002907	2.483912720 Hartree
115	RY(9)O11	1250	0.000000389	2.159814808 Hartree
116	RY(10)O11	1251	0.000000526	3.034439210 Hartree
117	RY(1)H12	1252	0.002982431	0.802025213 Hartree
118	RY(1)H13	1253	0.001415413	0.805931363 Hartree
119	RY(1)H14	1254	0.001415413	0.805931363 Hartree

Quote