WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H2O3
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-379.289544544 Hartree
Dipole Moment	4.0718 Debye
Server	batch (41942)
CPU time	37.9 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.160762
2	C	-0.160762
3	C	0.611997
4	O	-0.459565
5	C	0.611997
6	O	-0.414369
7	O	-0.414369
8	H	0.192917
9	H	0.192917

Molecular Orbitals

Display Range		- / 109
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-19.22791 Hartree
2	B2	2	-19.18059 Hartree
3	A1	2	-19.18059 Hartree
4	B2	2	-10.35456 Hartree
5	A1	2	-10.35454 Hartree
6	A1	2	-10.25823 Hartree
7	B2	2	-10.25735 Hartree
8	A1	2	-1.15244 Hartree
9	B2	2	-1.08985 Hartree
10	A1	2	-1.05184 Hartree
11	A1	2	-0.85820 Hartree
12	B2	2	-0.70966 Hartree
13	B2	2	-0.64282 Hartree
14	A1	2	-0.60602 Hartree
15	A1	2	-0.52414 Hartree
16	B1	2	-0.50820 Hartree
17	B2	2	-0.48820 Hartree
18	A1	2	-0.47201 Hartree
19	B2	2	-0.45191 Hartree
20	A2	2	-0.42645 Hartree
21	A1	2	-0.42009 Hartree
22	B1	2	-0.34700 Hartree
23	B1	2	-0.33141 Hartree
24	A1	2	-0.32676 Hartree
25	B2	2	-0.29928 Hartree
26	A2	0	-0.11708 Hartree
27	B1	0	0.02373 Hartree
28	A2	0	0.05104 Hartree
29	A1	0	0.08976 Hartree
30	B2	0	0.12215 Hartree
31	A1	0	0.14139 Hartree
32	B2	0	0.18412 Hartree
33	A1	0	0.21121 Hartree
34	B2	0	0.27816 Hartree
35	A1	0	0.29611 Hartree
36	B2	0	0.38960 Hartree
37	B2	0	0.39421 Hartree
38	B1	0	0.46756 Hartree
39	A1	0	0.48047 Hartree
40	A1	0	0.49208 Hartree
41	B1	0	0.55423 Hartree
42	A2	0	0.55907 Hartree
43	B2	0	0.58274 Hartree
44	A1	0	0.59879 Hartree
45	B2	0	0.62344 Hartree
46	A2	0	0.63887 Hartree
47	A1	0	0.64856 Hartree
48	B2	0	0.74311 Hartree
49	A1	0	0.75740 Hartree
50	B2	0	0.79813 Hartree
51	A1	0	0.80601 Hartree
52	B2	0	0.84901 Hartree
53	A1	0	0.89711 Hartree
54	B1	0	0.92558 Hartree
55	A1	0	0.95136 Hartree
56	B2	0	0.96293 Hartree
57	B1	0	0.99204 Hartree
58	A2	0	1.01923 Hartree
59	B2	0	1.02252 Hartree
60	A1	0	1.07473 Hartree
61	B2	0	1.12101 Hartree
62	A1	0	1.12772 Hartree
63	A2	0	1.29049 Hartree
64	B1	0	1.31575 Hartree
65	B1	0	1.34277 Hartree
66	B2	0	1.35576 Hartree
67	A2	0	1.41025 Hartree
68	B1	0	1.46618 Hartree
69	B2	0	1.49171 Hartree
70	A1	0	1.50480 Hartree
71	A1	0	1.59357 Hartree
72	A1	0	1.70036 Hartree
73	B1	0	1.73198 Hartree
74	B2	0	1.73920 Hartree
75	B2	0	1.76519 Hartree
76	A1	0	1.76955 Hartree
77	A2	0	1.77833 Hartree
78	B2	0	1.78246 Hartree
79	A1	0	1.79947 Hartree
80	A1	0	1.90513 Hartree
81	A1	0	1.92705 Hartree
82	B1	0	1.97052 Hartree
83	A2	0	2.03892 Hartree
84	B2	0	2.05346 Hartree
85	A1	0	2.10208 Hartree
86	B1	0	2.22301 Hartree
87	A2	0	2.24755 Hartree
88	B2	0	2.27966 Hartree
89	A1	0	2.30504 Hartree
90	A2	0	2.49413 Hartree
91	B2	0	2.50500 Hartree
92	A2	0	2.59191 Hartree
93	B2	0	2.61037 Hartree
94	A1	0	2.61883 Hartree
95	B1	0	2.66433 Hartree
96	B2	0	2.73555 Hartree
97	A1	0	2.79869 Hartree
98	B2	0	2.90846 Hartree
99	A1	0	2.95314 Hartree
100	B2	0	3.00328 Hartree
101	A1	0	3.12272 Hartree
102	B2	0	3.20093 Hartree
103	A1	0	3.93492 Hartree
104	B2	0	3.97143 Hartree
105	A1	0	4.07766 Hartree
106	A1	0	4.31351 Hartree
107	B2	0	4.33410 Hartree
108	A1	0	4.42564 Hartree
109	B2	0	4.78282 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.28059
2	C	-0.28059
3	C	0.78230
4	O	-0.55051
5	C	0.78230
6	O	-0.49707
7	O	-0.49707
8	H	0.27061
9	H	0.27061

Natural Atomic Orbitals

Display Range		- / 109
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997478	-10.257770408 Hartree
2	C1 Val(2s)	1.031173796	-0.185656841 Hartree
3	C1 Ryd(3s)	0.001158112	1.003616326 Hartree
4	C1 Ryd(4s)	0.000081943	4.163523538 Hartree
5	C1 Val(2p)	0.951355735	-0.167670216 Hartree
6	C1 Ryd(3p)	0.000507828	0.560187025 Hartree
7	C1 Val(2p)	1.136771523	-0.082913108 Hartree
8	C1 Ryd(3p)	0.003308695	0.767637084 Hartree
9	C1 Val(2p)	1.147850288	-0.110009962 Hartree
10	C1 Ryd(3p)	0.004246103	0.899210113 Hartree
11	C1 Ryd(3d)	0.000844072	1.848005533 Hartree
12	C1 Ryd(3d)	0.000308145	1.755982116 Hartree
13	C1 Ryd(3d)	0.001079399	2.240344188 Hartree
14	C1 Ryd(3d)	0.000811351	2.288429729 Hartree
15	C1 Ryd(3d)	0.001097349	2.223441678 Hartree
16	C2 Cor(1s)	1.999997478	-10.257770408 Hartree
17	C2 Val(2s)	1.031173796	-0.185656841 Hartree
18	C2 Ryd(3s)	0.001158112	1.003616326 Hartree
19	C2 Ryd(4s)	0.000081943	4.163523538 Hartree
20	C2 Val(2p)	0.951355735	-0.167670216 Hartree
21	C2 Ryd(3p)	0.000507828	0.560187025 Hartree
22	C2 Val(2p)	1.136771523	-0.082913108 Hartree
23	C2 Ryd(3p)	0.003308695	0.767637084 Hartree
24	C2 Val(2p)	1.147850288	-0.110009962 Hartree
25	C2 Ryd(3p)	0.004246103	0.899210113 Hartree
26	C2 Ryd(3d)	0.000844072	1.848005533 Hartree
27	C2 Ryd(3d)	0.000308145	1.755982116 Hartree
28	C2 Ryd(3d)	0.001079399	2.240344188 Hartree
29	C2 Ryd(3d)	0.000811351	2.288429729 Hartree
30	C2 Ryd(3d)	0.001097349	2.223441678 Hartree
31	C3 Cor(1s)	1.999995746	-10.354519840 Hartree
32	C3 Val(2s)	0.796704050	-0.149084878 Hartree
33	C3 Ryd(3s)	0.005936167	1.268560047 Hartree
34	C3 Ryd(4s)	0.000358778	3.418721197 Hartree
35	C3 Val(2p)	0.793488218	-0.163773058 Hartree
36	C3 Ryd(3p)	0.000972466	0.550189023 Hartree
37	C3 Val(2p)	0.709800195	0.024352359 Hartree
38	C3 Ryd(3p)	0.015879020	0.768801586 Hartree
39	C3 Val(2p)	0.874727516	-0.048999178 Hartree
40	C3 Ryd(3p)	0.008997425	0.670112324 Hartree
41	C3 Ryd(3d)	0.002717928	2.112998963 Hartree
42	C3 Ryd(3d)	0.000904519	1.894958213 Hartree
43	C3 Ryd(3d)	0.003743821	2.507473442 Hartree
44	C3 Ryd(3d)	0.001525951	2.461258382 Hartree
45	C3 Ryd(3d)	0.001947914	2.348057516 Hartree
46	O4 Cor(1s)	1.999998820	-19.227875257 Hartree
47	O4 Val(2s)	1.658060236	-0.766830567 Hartree
48	O4 Ryd(3s)	0.001115504	1.957519065 Hartree
49	O4 Ryd(4s)	0.000025665	3.956226961 Hartree
50	O4 Val(2p)	1.751840218	-0.350035094 Hartree
51	O4 Ryd(3p)	0.000764994	0.997167193 Hartree
52	O4 Val(2p)	1.397336729	-0.327191720 Hartree
53	O4 Ryd(3p)	0.000790147	1.447268632 Hartree
54	O4 Val(2p)	1.727778931	-0.364604378 Hartree
55	O4 Ryd(3p)	0.001337321	1.156712485 Hartree
56	O4 Ryd(3d)	0.000156293	1.873864823 Hartree
57	O4 Ryd(3d)	0.003517443	1.815882767 Hartree
58	O4 Ryd(3d)	0.003771476	2.530081004 Hartree
59	O4 Ryd(3d)	0.000780137	2.177348430 Hartree
60	O4 Ryd(3d)	0.003239294	2.008200453 Hartree
61	C5 Cor(1s)	1.999995746	-10.354519840 Hartree
62	C5 Val(2s)	0.796704050	-0.149084878 Hartree
63	C5 Ryd(3s)	0.005936167	1.268560047 Hartree
64	C5 Ryd(4s)	0.000358778	3.418721197 Hartree
65	C5 Val(2p)	0.793488218	-0.163773058 Hartree
66	C5 Ryd(3p)	0.000972466	0.550189023 Hartree
67	C5 Val(2p)	0.709800195	0.024352359 Hartree
68	C5 Ryd(3p)	0.015879020	0.768801586 Hartree
69	C5 Val(2p)	0.874727516	-0.048999178 Hartree
70	C5 Ryd(3p)	0.008997425	0.670112324 Hartree
71	C5 Ryd(3d)	0.002717928	2.112998963 Hartree
72	C5 Ryd(3d)	0.000904519	1.894958213 Hartree
73	C5 Ryd(3d)	0.003743821	2.507473442 Hartree
74	C5 Ryd(3d)	0.001525951	2.461258382 Hartree
75	C5 Ryd(3d)	0.001947914	2.348057516 Hartree
76	O6 Cor(1s)	1.999998872	-19.180424284 Hartree
77	O6 Val(2s)	1.697232986	-0.694783333 Hartree
78	O6 Ryd(3s)	0.000747855	2.205909661 Hartree
79	O6 Ryd(4s)	0.000037538	3.604256740 Hartree
80	O6 Val(2p)	1.365629262	-0.273496153 Hartree
81	O6 Ryd(3p)	0.000714089	0.995164955 Hartree
82	O6 Val(2p)	1.619043802	-0.311746105 Hartree
83	O6 Ryd(3p)	0.000604707	1.265423366 Hartree
84	O6 Val(2p)	1.797049370	-0.288639953 Hartree
85	O6 Ryd(3p)	0.001224381	1.170422243 Hartree
86	O6 Ryd(3d)	0.003739469	1.944039085 Hartree
87	O6 Ryd(3d)	0.000678797	1.808651768 Hartree
88	O6 Ryd(3d)	0.004442389	2.256057926 Hartree
89	O6 Ryd(3d)	0.003685466	2.304815177 Hartree
90	O6 Ryd(3d)	0.002237503	1.988787478 Hartree
91	O7 Cor(1s)	1.999998872	-19.180424284 Hartree
92	O7 Val(2s)	1.697232986	-0.694783333 Hartree
93	O7 Ryd(3s)	0.000747855	2.205909661 Hartree
94	O7 Ryd(4s)	0.000037538	3.604256740 Hartree
95	O7 Val(2p)	1.365629262	-0.273496153 Hartree
96	O7 Ryd(3p)	0.000714089	0.995164955 Hartree
97	O7 Val(2p)	1.619043802	-0.311746105 Hartree
98	O7 Ryd(3p)	0.000604707	1.265423366 Hartree
99	O7 Val(2p)	1.797049370	-0.288639953 Hartree
100	O7 Ryd(3p)	0.001224381	1.170422243 Hartree
101	O7 Ryd(3d)	0.003739469	1.944039085 Hartree
102	O7 Ryd(3d)	0.000678797	1.808651768 Hartree
103	O7 Ryd(3d)	0.004442389	2.256057926 Hartree
104	O7 Ryd(3d)	0.003685466	2.304815177 Hartree
105	O7 Ryd(3d)	0.002237503	1.988787478 Hartree
106	H8 Val(1s)	0.728850703	0.073219077 Hartree
107	H8 Ryd(2s)	0.000534677	0.522892099 Hartree
108	H9 Val(1s)	0.728850703	0.073219077 Hartree
109	H9 Ryd(2s)	0.000534677	0.522892099 Hartree

Natural Hybrid Orbitals

Display Range		- / 109
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997478	-10.257770408 Hartree
2	CR(1)C2 s(100.00%)	1.999997478	-10.257770408 Hartree
3	CR(1)C3 s(100.00%)	1.999995746	-10.354519840 Hartree
4	CR(1)O4 s(100.00%)	1.999998820	-19.227875257 Hartree
5	CR(1)C5 s(100.00%)	1.999995746	-10.354519840 Hartree
6	CR(1)O6 s(100.00%)	1.999998872	-19.180424284 Hartree
7	CR(1)O7 s(100.00%)	1.999998872	-19.180424284 Hartree
8	LP(1)O4 s(43.27%)p1.31(56.63%)d0.00(0.10%)	1.963901046	-0.542816427 Hartree
9	LP(2)O4 s(0.00%)p1.00(99.80%)d0.00(0.20%)	1.755272891	-0.351784754 Hartree
10	LP(1)O6 s(57.54%)p0.74(42.40%)d0.00(0.06%)	1.977813498	-0.576200836 Hartree
11	LP(2)O6 s(0.08%)p99.99(99.68%)d3.18(0.24%)	1.828639529	-0.287706582 Hartree
12	LP(1)O7 s(57.54%)p0.74(42.40%)d0.00(0.06%)	1.977813498	-0.576200836 Hartree
13	LP(2)O7 s(0.08%)p99.99(99.68%)d3.18(0.24%)	1.828639529	-0.287706582 Hartree
14	BD(1)C1(C2) 1s(37.45%)p1.67(62.48%)d0.00(0.08%)	0.996066521	-0.037663137 Hartree
15	BD(1)C2(C1) 2s(37.45%)p1.67(62.48%)d0.00(0.08%)	0.996066521	-0.037663137 Hartree
16	BD(2)C1(C2) 1s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.952501845	-0.167613667 Hartree
17	BD(2)C2(C1) 2s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.952501845	-0.167613667 Hartree
18	BD(1)C1(C5) 1s(28.54%)p2.50(71.37%)d0.00(0.09%)	1.056378710	-0.129864828 Hartree
19	BD(1)C5(C1) 5s(38.91%)p1.57(61.02%)d0.00(0.07%)	0.998856623	-0.131389145 Hartree
20	BD(1)C1(H9) 1s(33.90%)p1.95(66.04%)d0.00(0.06%)	1.269539543	-0.192195239 Hartree
21	BD(1)H9(C1) 9s(100.00%)	0.728847648	0.074325695 Hartree
22	BD(1)C2(C3) 2s(28.54%)p2.50(71.37%)d0.00(0.09%)	1.056378710	-0.129864828 Hartree
23	BD(1)C3(C2) 3s(38.91%)p1.57(61.02%)d0.00(0.07%)	0.998856623	-0.131389145 Hartree
24	BD(1)C2(H8) 2s(33.90%)p1.95(66.04%)d0.00(0.06%)	1.269539543	-0.192195239 Hartree
25	BD(1)H8(C2) 8s(100.00%)	0.728847648	0.074325695 Hartree
26	BD(1)C3(O4) 3s(25.73%)p2.88(74.02%)d0.01(0.24%)	0.696291348	-0.065559618 Hartree
27	BD(1)O4(C3) 4s(28.34%)p2.52(71.48%)d0.01(0.18%)	1.413642042	-0.457362769 Hartree
28	BD(1)C3(O7) 3s(35.16%)p1.84(64.69%)d0.00(0.15%)	0.693255701	0.064688514 Hartree
29	BD(1)O7(C3) 7s(42.35%)p1.35(57.29%)d0.01(0.36%)	1.317807100	-0.428306408 Hartree
30	BD(2)C3(O7) 3s(0.00%)p1.00(99.79%)d0.00(0.21%)	0.794235910	-0.160752712 Hartree
31	BD(2)O7(C3) 7s(0.00%)p1.00(99.68%)d0.00(0.32%)	1.370051544	-0.273764842 Hartree
32	BD(1)O4(C5) 4s(28.34%)p2.52(71.48%)d0.01(0.18%)	1.413642042	-0.457362769 Hartree
33	BD(1)C5(O4) 5s(25.73%)p2.88(74.02%)d0.01(0.24%)	0.696291348	-0.065559618 Hartree
34	BD(1)C5(O6) 5s(35.16%)p1.84(64.69%)d0.00(0.15%)	0.693255701	0.064688514 Hartree
35	BD(1)O6(C5) 6s(42.35%)p1.35(57.29%)d0.01(0.36%)	1.317807100	-0.428306408 Hartree
36	BD(2)C5(O6) 5s(0.00%)p1.00(99.79%)d0.00(0.21%)	0.794235910	-0.160752712 Hartree
37	BD(2)O6(C5) 6s(0.00%)p1.00(99.68%)d0.00(0.32%)	1.370051544	-0.273764842 Hartree
38	RY(1)C1 s(3.95%)p21.36(84.37%)d2.96(11.68%)	0.003081908	1.181600375 Hartree
39	RY(2)C1 s(3.79%)p24.99(94.79%)d0.37(1.41%)	0.001811122	0.776500747 Hartree
40	RY(3)C1 s(77.34%)p0.04(3.11%)d0.25(19.54%)	0.000491663	1.270905882 Hartree
41	RY(4)C1 s(0.00%)p1.00(62.18%)d0.61(37.82%)	0.000409072	1.034694130 Hartree
42	RY(5)C1 s(21.73%)p0.41(8.92%)d3.19(69.35%)	0.000160236	2.146591583 Hartree
43	RY(6)C1 s(0.00%)p1.00(24.82%)d3.03(75.18%)	0.000062121	1.498571831 Hartree
44	RY(7)C1 s(0.00%)p1.00(13.11%)d6.63(86.89%)	0.000042741	1.630852165 Hartree
45	RY(8)C1 s(56.83%)p0.06(3.41%)d0.70(39.76%)	0.000026896	3.132570245 Hartree
46	RY(9)C1 s(32.38%)p0.03(0.85%)d2.06(66.77%)	0.000016351	2.865956384 Hartree
47	RY(10)C1 s(4.07%)p1.15(4.66%)d22.42(91.27%)	0.000005608	2.193220733 Hartree
48	RY(1)C2 s(3.95%)p21.36(84.37%)d2.96(11.68%)	0.003081908	1.181600375 Hartree
49	RY(2)C2 s(3.79%)p24.99(94.79%)d0.37(1.41%)	0.001811122	0.776500747 Hartree
50	RY(3)C2 s(77.34%)p0.04(3.11%)d0.25(19.54%)	0.000491663	1.270905883 Hartree
51	RY(4)C2 s(0.00%)p1.00(62.18%)d0.61(37.82%)	0.000409072	1.034694130 Hartree
52	RY(5)C2 s(21.73%)p0.41(8.92%)d3.19(69.35%)	0.000160236	2.146591583 Hartree
53	RY(6)C2 s(0.00%)p1.00(24.82%)d3.03(75.18%)	0.000062121	1.498571831 Hartree
54	RY(7)C2 s(0.00%)p1.00(13.11%)d6.63(86.89%)	0.000042741	1.630852165 Hartree
55	RY(8)C2 s(56.83%)p0.06(3.41%)d0.70(39.76%)	0.000026896	3.132570247 Hartree
56	RY(9)C2 s(32.38%)p0.03(0.85%)d2.06(66.77%)	0.000016351	2.865956383 Hartree
57	RY(10)C2 s(4.07%)p1.15(4.66%)d22.42(91.27%)	0.000005608	2.193220733 Hartree
58	RY(1)C3 s(16.19%)p5.17(83.74%)d0.00(0.07%)	0.016070173	0.755035682 Hartree
59	RY(2)C3 s(2.43%)p24.79(60.33%)d15.30(37.24%)	0.009996736	1.393957240 Hartree
60	RY(3)C3 s(16.41%)p1.24(20.37%)d3.85(63.22%)	0.002987400	1.964703536 Hartree
61	RY(4)C3 s(0.00%)p1.00(0.69%)d99.99(99.31%)	0.002854049	2.102212653 Hartree
62	RY(5)C3 s(31.96%)p0.81(25.81%)d1.32(42.23%)	0.001779018	1.553579713 Hartree
63	RY(6)C3 s(0.00%)p1.00(5.21%)d18.21(94.79%)	0.000840105	1.821825520 Hartree
64	RY(7)C3 s(51.34%)p0.04(2.00%)d0.91(46.66%)	0.000313857	1.877434153 Hartree
65	RY(8)C3 s(0.00%)p1.00(94.31%)d0.06(5.69%)	0.000153067	0.631087679 Hartree
66	RY(9)C3 s(66.69%)p0.12(7.81%)d0.38(25.49%)	0.000064999	3.559267455 Hartree
67	RY(10)C3 s(15.17%)p0.01(0.20%)d5.58(84.63%)	0.000004981	2.297535266 Hartree
68	RY(1)O4 s(88.37%)p0.01(0.93%)d0.12(10.70%)	0.001273537	1.896589401 Hartree
69	RY(2)O4 s(1.43%)p62.64(89.30%)d6.51(9.28%)	0.000958163	1.134031385 Hartree
70	RY(3)O4 s(0.00%)p1.00(99.50%)d0.00(0.50%)	0.000767439	0.990041117 Hartree
71	RY(4)O4 s(0.00%)p1.00(88.57%)d0.13(11.43%)	0.000569149	1.753999236 Hartree
72	RY(5)O4 s(0.00%)p1.00(11.67%)d7.57(88.33%)	0.000183323	2.220249055 Hartree
73	RY(6)O4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000156293	1.873864823 Hartree
74	RY(7)O4 s(0.00%)p1.00(0.69%)d99.99(99.31%)	0.000082325	1.824758503 Hartree
75	RY(8)O4 s(14.60%)p0.52(7.53%)d5.33(77.87%)	0.000061960	2.221613953 Hartree
76	RY(9)O4 s(85.06%)p0.01(0.46%)d0.17(14.47%)	0.000003529	3.592135170 Hartree
77	RY(10)O4 s(10.59%)p0.18(1.95%)d8.26(87.46%)	0.000000650	2.413654130 Hartree
78	RY(1)C5 s(16.19%)p5.17(83.74%)d0.00(0.07%)	0.016070173	0.755035682 Hartree
79	RY(2)C5 s(2.43%)p24.79(60.33%)d15.30(37.24%)	0.009996736	1.393957240 Hartree
80	RY(3)C5 s(16.41%)p1.24(20.37%)d3.85(63.22%)	0.002987400	1.964703536 Hartree
81	RY(4)C5 s(0.00%)p1.00(0.69%)d99.99(99.31%)	0.002854049	2.102212653 Hartree
82	RY(5)C5 s(31.96%)p0.81(25.81%)d1.32(42.23%)	0.001779018	1.553579713 Hartree
83	RY(6)C5 s(0.00%)p1.00(5.21%)d18.21(94.79%)	0.000840105	1.821825520 Hartree
84	RY(7)C5 s(51.34%)p0.04(2.00%)d0.91(46.66%)	0.000313857	1.877434153 Hartree
85	RY(8)C5 s(0.00%)p1.00(94.31%)d0.06(5.69%)	0.000153067	0.631087679 Hartree
86	RY(9)C5 s(66.69%)p0.12(7.81%)d0.38(25.49%)	0.000064999	3.559267455 Hartree
87	RY(10)C5 s(15.17%)p0.01(0.20%)d5.58(84.63%)	0.000004981	2.297535266 Hartree
88	RY(1)O6 s(2.81%)p34.39(96.64%)d0.19(0.55%)	0.001424929	1.181729933 Hartree
89	RY(2)O6 s(0.00%)p1.00(99.52%)d0.00(0.48%)	0.000687503	0.989051273 Hartree
90	RY(3)O6 s(74.90%)p0.31(22.88%)d0.03(2.21%)	0.000497510	2.410564337 Hartree
91	RY(4)O6 s(39.71%)p0.51(20.24%)d1.01(40.05%)	0.000061904	2.349848166 Hartree
92	RY(5)O6 s(14.03%)p3.43(48.19%)d2.69(37.77%)	0.000038746	1.469464955 Hartree
93	RY(6)O6 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.000021978	1.781674155 Hartree
94	RY(7)O6 s(2.33%)p1.97(4.58%)d39.96(93.09%)	0.000017831	2.067379001 Hartree
95	RY(8)O6 s(48.88%)p0.16(7.84%)d0.89(43.28%)	0.000003833	2.784417793 Hartree
96	RY(9)O6 s(0.00%)p1.00(0.50%)d99.99(99.50%)	0.000000592	1.977399069 Hartree
97	RY(10)O6 s(17.36%)p0.01(0.24%)d4.75(82.40%)	0.000001118	2.529312839 Hartree
98	RY(1)O7 s(2.81%)p34.39(96.64%)d0.19(0.55%)	0.001424929	1.181729933 Hartree
99	RY(2)O7 s(0.00%)p1.00(99.52%)d0.00(0.48%)	0.000687503	0.989051273 Hartree
100	RY(3)O7 s(74.90%)p0.31(22.88%)d0.03(2.21%)	0.000497510	2.410564338 Hartree
101	RY(4)O7 s(39.71%)p0.51(20.24%)d1.01(40.05%)	0.000061904	2.349848166 Hartree
102	RY(5)O7 s(14.03%)p3.43(48.19%)d2.69(37.77%)	0.000038746	1.469464955 Hartree
103	RY(6)O7 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.000021978	1.781674155 Hartree
104	RY(7)O7 s(2.33%)p1.97(4.58%)d39.96(93.09%)	0.000017831	2.067379001 Hartree
105	RY(8)O7 s(48.88%)p0.16(7.84%)d0.89(43.28%)	0.000003833	2.784417794 Hartree
106	RY(9)O7 s(0.00%)p1.00(0.50%)d99.99(99.50%)	0.000000592	1.977399069 Hartree
107	RY(10)O7 s(17.36%)p0.01(0.24%)d4.75(82.40%)	0.000001118	2.529312837 Hartree
108	RY(1)H8 s(100.00%)	0.000537732	0.521785481 Hartree
109	RY(1)H9 s(100.00%)	0.000537732	0.521785481 Hartree

Natural Bond Orbitals

Display Range		- / 109
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	88	1.999997478	-10.257770408 Hartree
2	CR(1)C2	89	1.999997478	-10.257770408 Hartree
3	CR(1)C3	90	1.999995746	-10.354519840 Hartree
4	CR(1)O4	91	1.999998820	-19.227875257 Hartree
5	CR(1)C5	92	1.999995746	-10.354519840 Hartree
6	CR(1)O6	93	1.999998872	-19.180424284 Hartree
7	CR(1)O7	94	1.999998872	-19.180424284 Hartree
8	LP(1)O4	95	1.963901046	-0.542816427 Hartree
9	LP(2)O4	96	1.755272891	-0.351784754 Hartree
10	LP(1)O6	97	1.977813498	-0.576200836 Hartree
11	LP(2)O6	98	1.828639529	-0.287706582 Hartree
12	LP(1)O7	99	1.977813498	-0.576200836 Hartree
13	LP(2)O7	100	1.828639529	-0.287706582 Hartree
14	BD(1)C1-C2	101, 102	1.982683863	-0.678979268 Hartree
15	BD(2)C1-C2	103, 104	1.860036422	-0.327725690 Hartree
16	BD(1)C1-C5	105, 106	1.983082071	-0.631843581 Hartree
17	BD(1)C1-H9	107, 108	1.984020316	-0.555351074 Hartree
18	BD(1)C2-C3	109, 110	1.983082071	-0.631843581 Hartree
19	BD(1)C2-H8	111, 112	1.984020316	-0.555351074 Hartree
20	BD(1)C3-O4	113, 114	1.987548954	-0.806227113 Hartree
21	BD(1)C3-O7	115, 116	1.997077642	-0.968789566 Hartree
22	BD(2)C3-O7	117, 118	1.967714251	-0.416742463 Hartree
23	BD(1)O4-C5	119, 120	1.987548954	-0.806227113 Hartree
24	BD(1)C5-O6	121, 122	1.997077642	-0.968789566 Hartree
25	BD(2)C5-O6	123, 124	1.967714251	-0.416742463 Hartree
26	BD*(1)C1-C2		0.009449179	0.603652995 Hartree
27	BD*(2)C1-C2		0.044967268	-0.007501645 Hartree
28	BD*(1)C1-C5		0.072153263	0.370589608 Hartree
29	BD*(1)C1-H9		0.014366875	0.437481530 Hartree
30	BD*(1)C2-C3		0.072153263	0.370589608 Hartree
31	BD*(1)C2-H8		0.014366875	0.437481530 Hartree
32	BD*(1)C3-O4		0.122384436	0.283304727 Hartree
33	BD*(1)C3-O7		0.013985160	0.605171672 Hartree
34	BD*(2)C3-O7		0.196573203	-0.017775091 Hartree
35	BD*(1)O4-C5		0.122384436	0.283304727 Hartree
36	BD*(1)C5-O6		0.013985160	0.605171672 Hartree
37	BD*(2)C5-O6		0.196573203	-0.017775091 Hartree
38	RY(1)C1	125	0.003081908	1.181600375 Hartree
39	RY(2)C1	126	0.001811122	0.776500747 Hartree
40	RY(3)C1	127	0.000491663	1.270905882 Hartree
41	RY(4)C1	128	0.000409072	1.034694130 Hartree
42	RY(5)C1	129	0.000160236	2.146591583 Hartree
43	RY(6)C1	130	0.000062121	1.498571831 Hartree
44	RY(7)C1	131	0.000042741	1.630852165 Hartree
45	RY(8)C1	132	0.000026896	3.132570245 Hartree
46	RY(9)C1	133	0.000016351	2.865956384 Hartree
47	RY(10)C1	134	0.000005608	2.193220733 Hartree
48	RY(1)C2	135	0.003081908	1.181600375 Hartree
49	RY(2)C2	136	0.001811122	0.776500747 Hartree
50	RY(3)C2	137	0.000491663	1.270905883 Hartree
51	RY(4)C2	138	0.000409072	1.034694130 Hartree
52	RY(5)C2	139	0.000160236	2.146591583 Hartree
53	RY(6)C2	140	0.000062121	1.498571831 Hartree
54	RY(7)C2	141	0.000042741	1.630852165 Hartree
55	RY(8)C2	142	0.000026896	3.132570247 Hartree
56	RY(9)C2	143	0.000016351	2.865956383 Hartree
57	RY(10)C2	144	0.000005608	2.193220733 Hartree
58	RY(1)C3	145	0.016070173	0.755035682 Hartree
59	RY(2)C3	146	0.009996736	1.393957240 Hartree
60	RY(3)C3	147	0.002987400	1.964703536 Hartree
61	RY(4)C3	148	0.002854049	2.102212653 Hartree
62	RY(5)C3	149	0.001779018	1.553579713 Hartree
63	RY(6)C3	150	0.000840105	1.821825520 Hartree
64	RY(7)C3	151	0.000313857	1.877434153 Hartree
65	RY(8)C3	152	0.000153067	0.631087679 Hartree
66	RY(9)C3	153	0.000064999	3.559267455 Hartree
67	RY(10)C3	154	0.000004981	2.297535266 Hartree
68	RY(1)O4	155	0.001273537	1.896589401 Hartree
69	RY(2)O4	156	0.000958163	1.134031385 Hartree
70	RY(3)O4	157	0.000767439	0.990041117 Hartree
71	RY(4)O4	158	0.000569149	1.753999236 Hartree
72	RY(5)O4	159	0.000183323	2.220249055 Hartree
73	RY(6)O4	160	0.000156293	1.873864823 Hartree
74	RY(7)O4	161	0.000082325	1.824758503 Hartree
75	RY(8)O4	162	0.000061960	2.221613953 Hartree
76	RY(9)O4	163	0.000003529	3.592135170 Hartree
77	RY(10)O4	164	0.000000650	2.413654130 Hartree
78	RY(1)C5	165	0.016070173	0.755035682 Hartree
79	RY(2)C5	166	0.009996736	1.393957240 Hartree
80	RY(3)C5	167	0.002987400	1.964703536 Hartree
81	RY(4)C5	168	0.002854049	2.102212653 Hartree
82	RY(5)C5	169	0.001779018	1.553579713 Hartree
83	RY(6)C5	170	0.000840105	1.821825520 Hartree
84	RY(7)C5	171	0.000313857	1.877434153 Hartree
85	RY(8)C5	172	0.000153067	0.631087679 Hartree
86	RY(9)C5	173	0.000064999	3.559267455 Hartree
87	RY(10)C5	174	0.000004981	2.297535266 Hartree
88	RY(1)O6	175	0.001424929	1.181729933 Hartree
89	RY(2)O6	176	0.000687503	0.989051273 Hartree
90	RY(3)O6	177	0.000497510	2.410564337 Hartree
91	RY(4)O6	178	0.000061904	2.349848166 Hartree
92	RY(5)O6	179	0.000038746	1.469464955 Hartree
93	RY(6)O6	180	0.000021978	1.781674155 Hartree
94	RY(7)O6	181	0.000017831	2.067379001 Hartree
95	RY(8)O6	182	0.000003833	2.784417793 Hartree
96	RY(9)O6	183	0.000000592	1.977399069 Hartree
97	RY(10)O6	184	0.000001118	2.529312839 Hartree
98	RY(1)O7	185	0.001424929	1.181729933 Hartree
99	RY(2)O7	186	0.000687503	0.989051273 Hartree
100	RY(3)O7	187	0.000497510	2.410564338 Hartree
101	RY(4)O7	188	0.000061904	2.349848166 Hartree
102	RY(5)O7	189	0.000038746	1.469464955 Hartree
103	RY(6)O7	190	0.000021978	1.781674155 Hartree
104	RY(7)O7	191	0.000017831	2.067379001 Hartree
105	RY(8)O7	192	0.000003833	2.784417794 Hartree
106	RY(9)O7	193	0.000000592	1.977399069 Hartree
107	RY(10)O7	194	0.000001118	2.529312837 Hartree
108	RY(1)H8	195	0.000537732	0.521785481 Hartree
109	RY(1)H9	196	0.000537732	0.521785481 Hartree

Quote