WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C4H2O3
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-379.243634003 Hartree
Dipole Moment	3.6674 Debye
Server	default (2770047)
CPU time	14.2 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 109
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-19.24872 Hartree
2	B2	2	-19.19129 Hartree
3	A1	2	-19.19129 Hartree
4	B2	2	-10.36867 Hartree
5	A1	2	-10.36865 Hartree
6	A1	2	-10.26116 Hartree
7	B2	2	-10.26069 Hartree
8	A1	2	-1.13921 Hartree
9	B2	2	-1.05595 Hartree
10	A1	2	-1.03423 Hartree
11	A1	2	-0.85028 Hartree
12	B2	2	-0.72947 Hartree
13	B2	2	-0.64132 Hartree
14	A1	2	-0.61375 Hartree
15	A1	2	-0.51631 Hartree
16	B1	2	-0.50197 Hartree
17	B2	2	-0.49271 Hartree
18	B2	2	-0.45555 Hartree
19	A1	2	-0.45227 Hartree
20	A1	2	-0.42569 Hartree
21	A2	2	-0.41235 Hartree
22	B1	2	-0.35228 Hartree
23	B1	2	-0.31405 Hartree
24	A1	2	-0.31228 Hartree
25	B2	2	-0.30794 Hartree
26	A2	0	-0.14456 Hartree
27	B1	0	0.00429 Hartree
28	A2	0	0.03366 Hartree
29	A1	0	0.06494 Hartree
30	A1	0	0.09149 Hartree
31	B2	0	0.11588 Hartree
32	B2	0	0.16963 Hartree
33	A1	0	0.22869 Hartree
34	B2	0	0.22952 Hartree
35	A1	0	0.31639 Hartree
36	B2	0	0.37183 Hartree
37	B2	0	0.40121 Hartree
38	B1	0	0.47325 Hartree
39	A1	0	0.48656 Hartree
40	A1	0	0.51986 Hartree
41	B2	0	0.54362 Hartree
42	A2	0	0.55625 Hartree
43	B1	0	0.55998 Hartree
44	A1	0	0.56470 Hartree
45	B2	0	0.56908 Hartree
46	A1	0	0.58705 Hartree
47	A2	0	0.63103 Hartree
48	B2	0	0.72275 Hartree
49	A1	0	0.74558 Hartree
50	B2	0	0.77652 Hartree
51	A1	0	0.81738 Hartree
52	B2	0	0.82940 Hartree
53	B1	0	0.89852 Hartree
54	A1	0	0.90230 Hartree
55	A1	0	0.92089 Hartree
56	B2	0	0.98274 Hartree
57	A2	0	0.99465 Hartree
58	B1	0	1.01500 Hartree
59	B2	0	1.02874 Hartree
60	A1	0	1.07266 Hartree
61	A1	0	1.10237 Hartree
62	B2	0	1.11387 Hartree
63	B1	0	1.29019 Hartree
64	A2	0	1.29478 Hartree
65	B1	0	1.32203 Hartree
66	B2	0	1.34211 Hartree
67	A2	0	1.37183 Hartree
68	A1	0	1.44497 Hartree
69	B2	0	1.44874 Hartree
70	B1	0	1.46744 Hartree
71	A1	0	1.56929 Hartree
72	A1	0	1.67621 Hartree
73	A1	0	1.71341 Hartree
74	B2	0	1.71562 Hartree
75	B2	0	1.74582 Hartree
76	B1	0	1.75777 Hartree
77	A2	0	1.77893 Hartree
78	B2	0	1.79960 Hartree
79	A1	0	1.83634 Hartree
80	A1	0	1.89587 Hartree
81	A1	0	1.91694 Hartree
82	B1	0	1.97012 Hartree
83	B2	0	2.01588 Hartree
84	A2	0	2.02039 Hartree
85	A1	0	2.04242 Hartree
86	A2	0	2.16565 Hartree
87	B1	0	2.18734 Hartree
88	B2	0	2.22399 Hartree
89	A1	0	2.32325 Hartree
90	B2	0	2.40975 Hartree
91	A2	0	2.43933 Hartree
92	A2	0	2.54055 Hartree
93	B2	0	2.55578 Hartree
94	A1	0	2.56602 Hartree
95	B1	0	2.60354 Hartree
96	B2	0	2.69019 Hartree
97	A1	0	2.79293 Hartree
98	B2	0	2.79609 Hartree
99	A1	0	2.84322 Hartree
100	B2	0	2.95231 Hartree
101	A1	0	3.01608 Hartree
102	B2	0	3.17242 Hartree
103	A1	0	3.84866 Hartree
104	B2	0	3.95430 Hartree
105	A1	0	4.02128 Hartree
106	B2	0	4.33545 Hartree
107	A1	0	4.35816 Hartree
108	A1	0	4.40877 Hartree
109	B2	0	4.63949 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.26475
2	C	-0.26475
3	C	0.75224
4	O	-0.53903
5	C	0.75224
6	O	-0.48912
7	O	-0.48912
8	H	0.27114
9	H	0.27114

Natural Atomic Orbitals

Display Range		- / 109
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999025032	-10.126120190 Hartree
2	C1 Val(2S)	1.042516836	-0.286872236 Hartree
3	C1 Ryd(3S)	0.000771305	0.967297444 Hartree
4	C1 Ryd(4S)	0.000042806	4.129445564 Hartree
5	C1 Val(2p)	0.935609428	-0.170207631 Hartree
6	C1 Ryd(3p)	0.000660408	0.559068933 Hartree
7	C1 Val(2p)	1.090835617	-0.118010397 Hartree
8	C1 Ryd(3p)	0.004221625	0.687073555 Hartree
9	C1 Val(2p)	1.183393325	-0.129908721 Hartree
10	C1 Ryd(3p)	0.004528528	1.030572969 Hartree
11	C1 Ryd(3d)	0.000630908	1.807717150 Hartree
12	C1 Ryd(3d)	0.000371638	1.789288521 Hartree
13	C1 Ryd(3d)	0.000798850	2.246000765 Hartree
14	C1 Ryd(3d)	0.000390366	2.252213758 Hartree
15	C1 Ryd(3d)	0.000952312	2.332684155 Hartree
16	C2 Cor(1S)	1.999025032	-10.126120190 Hartree
17	C2 Val(2S)	1.042516836	-0.286872236 Hartree
18	C2 Ryd(3S)	0.000771305	0.967297444 Hartree
19	C2 Ryd(4S)	0.000042806	4.129445564 Hartree
20	C2 Val(2p)	0.935609428	-0.170207631 Hartree
21	C2 Ryd(3p)	0.000660408	0.559068933 Hartree
22	C2 Val(2p)	1.090835617	-0.118010397 Hartree
23	C2 Ryd(3p)	0.004221625	0.687073555 Hartree
24	C2 Val(2p)	1.183393325	-0.129908721 Hartree
25	C2 Ryd(3p)	0.004528528	1.030572969 Hartree
26	C2 Ryd(3d)	0.000630908	1.807717150 Hartree
27	C2 Ryd(3d)	0.000371638	1.789288521 Hartree
28	C2 Ryd(3d)	0.000798850	2.246000765 Hartree
29	C2 Ryd(3d)	0.000390366	2.252213758 Hartree
30	C2 Ryd(3d)	0.000952312	2.332684155 Hartree
31	C3 Cor(1S)	1.999060490	-10.260635944 Hartree
32	C3 Val(2S)	0.813037090	-0.231995829 Hartree
33	C3 Ryd(3S)	0.003238190	1.553315601 Hartree
34	C3 Ryd(4S)	0.000341663	3.029657940 Hartree
35	C3 Val(2p)	0.806569926	-0.176826242 Hartree
36	C3 Ryd(3p)	0.001262563	0.550365144 Hartree
37	C3 Val(2p)	0.718049611	-0.042873535 Hartree
38	C3 Ryd(3p)	0.014177438	0.782053802 Hartree
39	C3 Val(2p)	0.873580266	-0.105062096 Hartree
40	C3 Ryd(3p)	0.009090698	0.632419762 Hartree
41	C3 Ryd(3d)	0.002277231	2.141339051 Hartree
42	C3 Ryd(3d)	0.000978657	1.842872013 Hartree
43	C3 Ryd(3d)	0.003466801	2.471163108 Hartree
44	C3 Ryd(3d)	0.001187413	2.543874599 Hartree
45	C3 Ryd(3d)	0.001441233	2.315105064 Hartree
46	O4 Cor(1S)	1.999717395	-19.049182341 Hartree
47	O4 Val(2S)	1.665034083	-0.950567095 Hartree
48	O4 Ryd(3S)	0.001396216	1.916803035 Hartree
49	O4 Ryd(4S)	0.000032567	3.939199854 Hartree
50	O4 Val(2p)	1.764853961	-0.361616172 Hartree
51	O4 Ryd(3p)	0.000729683	0.984424997 Hartree
52	O4 Val(2p)	1.369925640	-0.353924902 Hartree
53	O4 Ryd(3p)	0.000375731	1.397416544 Hartree
54	O4 Val(2p)	1.728773011	-0.382876519 Hartree
55	O4 Ryd(3p)	0.001327491	1.112086771 Hartree
56	O4 Ryd(3d)	0.000143122	1.905915674 Hartree
57	O4 Ryd(3d)	0.002668463	1.838139179 Hartree
58	O4 Ryd(3d)	0.001694189	2.649127400 Hartree
59	O4 Ryd(3d)	0.000423239	2.351537974 Hartree
60	O4 Ryd(3d)	0.001930672	2.112700029 Hartree
61	C5 Cor(1S)	1.999060490	-10.260635944 Hartree
62	C5 Val(2S)	0.813037090	-0.231995829 Hartree
63	C5 Ryd(3S)	0.003238190	1.553315601 Hartree
64	C5 Ryd(4S)	0.000341663	3.029657940 Hartree
65	C5 Val(2p)	0.806569926	-0.176826242 Hartree
66	C5 Ryd(3p)	0.001262563	0.550365144 Hartree
67	C5 Val(2p)	0.718049611	-0.042873535 Hartree
68	C5 Ryd(3p)	0.014177438	0.782053802 Hartree
69	C5 Val(2p)	0.873580266	-0.105062096 Hartree
70	C5 Ryd(3p)	0.009090698	0.632419762 Hartree
71	C5 Ryd(3d)	0.002277231	2.141339051 Hartree
72	C5 Ryd(3d)	0.000978657	1.842872013 Hartree
73	C5 Ryd(3d)	0.003466801	2.471163108 Hartree
74	C5 Ryd(3d)	0.001187413	2.543874599 Hartree
75	C5 Ryd(3d)	0.001441233	2.315105064 Hartree
76	O6 Cor(1S)	1.999825262	-18.948368940 Hartree
77	O6 Val(2S)	1.739017087	-0.937423389 Hartree
78	O6 Ryd(3S)	0.000815361	1.997762045 Hartree
79	O6 Ryd(4S)	0.000034349	3.544943114 Hartree
80	O6 Val(2p)	1.362876532	-0.275553517 Hartree
81	O6 Ryd(3p)	0.000647211	0.977086285 Hartree
82	O6 Val(2p)	1.519774882	-0.319131831 Hartree
83	O6 Ryd(3p)	0.000316858	1.203042927 Hartree
84	O6 Val(2p)	1.852214951	-0.291852647 Hartree
85	O6 Ryd(3p)	0.001184941	1.105162667 Hartree
86	O6 Ryd(3d)	0.003694836	1.817889626 Hartree
87	O6 Ryd(3d)	0.000223049	1.779191779 Hartree
88	O6 Ryd(3d)	0.003807262	2.045324801 Hartree
89	O6 Ryd(3d)	0.003154850	2.253977837 Hartree
90	O6 Ryd(3d)	0.001535583	1.944383367 Hartree
91	O7 Cor(1S)	1.999825262	-18.948368940 Hartree
92	O7 Val(2S)	1.739017087	-0.937423389 Hartree
93	O7 Ryd(3S)	0.000815361	1.997762045 Hartree
94	O7 Ryd(4S)	0.000034349	3.544943114 Hartree
95	O7 Val(2p)	1.362876532	-0.275553517 Hartree
96	O7 Ryd(3p)	0.000647211	0.977086285 Hartree
97	O7 Val(2p)	1.519774882	-0.319131831 Hartree
98	O7 Ryd(3p)	0.000316858	1.203042927 Hartree
99	O7 Val(2p)	1.852214951	-0.291852647 Hartree
100	O7 Ryd(3p)	0.001184941	1.105162667 Hartree
101	O7 Ryd(3d)	0.003694836	1.817889626 Hartree
102	O7 Ryd(3d)	0.000223049	1.779191779 Hartree
103	O7 Ryd(3d)	0.003807262	2.045324801 Hartree
104	O7 Ryd(3d)	0.003154850	2.253977837 Hartree
105	O7 Ryd(3d)	0.001535583	1.944383367 Hartree
106	H8 Val(1S)	0.728248486	0.055843522 Hartree
107	H8 Ryd(2S)	0.000607516	0.518567708 Hartree
108	H9 Val(1S)	0.728248486	0.055843522 Hartree
109	H9 Ryd(2S)	0.000607516	0.518567708 Hartree

Natural Hybrid Orbitals

Display Range		- / 109
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(31.48%)p2.18(68.48%)d0.00(0.04%)	0.996466159	-0.121978197 Hartree
2	BD(1)C2(C1) 2s(31.48%)p2.18(68.48%)d0.00(0.04%)	0.996466159	-0.121978197 Hartree
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.936552874	-0.170538262 Hartree
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.936552874	-0.170538262 Hartree
5	BD(1)C1(C5) 1s(33.16%)p2.01(66.78%)d0.00(0.06%)	1.057777329	-0.174759473 Hartree
6	BD(1)C5(C1) 5s(38.41%)p1.60(61.51%)d0.00(0.08%)	0.978283867	-0.138459236 Hartree
7	BD(1)C1(H9) 1s(35.27%)p1.83(64.69%)d0.00(0.04%)	1.267725308	-0.220463572 Hartree
8	BD(1)H9(C1) 9s(100.00%)	0.728245883	0.056864743 Hartree
9	BD(1)C2(C3) 2s(33.16%)p2.01(66.78%)d0.00(0.06%)	1.057777329	-0.174759473 Hartree
10	BD(1)C3(C2) 3s(38.41%)p1.60(61.51%)d0.00(0.08%)	0.978283867	-0.138459236 Hartree
11	BD(1)C2(H8) 2s(35.27%)p1.83(64.69%)d0.00(0.04%)	1.267725308	-0.220463572 Hartree
12	BD(1)H8(C2) 8s(100.00%)	0.728245883	0.056864743 Hartree
13	BD(1)C3(O4) 3s(26.80%)p2.72(72.94%)d0.01(0.26%)	0.705665966	-0.134430074 Hartree
14	BD(1)O4(C3) 4s(28.16%)p2.55(71.76%)d0.00(0.09%)	1.399730008	-0.525071640 Hartree
15	BD(1)C3(O7) 3s(34.58%)p1.89(65.34%)d0.00(0.09%)	0.725439181	-0.075321892 Hartree
16	BD(1)O7(C3) 7s(34.34%)p1.90(65.35%)d0.01(0.31%)	1.287729745	-0.492495270 Hartree
17	BD(2)C3(O7) 3s(0.00%)p1.00(99.88%)d0.00(0.12%)	0.807224468	-0.176257375 Hartree
18	BD(2)O7(C3) 7s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.366741724	-0.276647109 Hartree
19	BD(1)O4(C5) 4s(28.16%)p2.55(71.76%)d0.00(0.09%)	1.399730008	-0.525071640 Hartree
20	BD(1)C5(O4) 5s(26.80%)p2.72(72.94%)d0.01(0.26%)	0.705665966	-0.134430074 Hartree
21	BD(1)C5(O6) 5s(34.58%)p1.89(65.34%)d0.00(0.09%)	0.725439181	-0.075321892 Hartree
22	BD(1)O6(C5) 6s(34.34%)p1.90(65.35%)d0.01(0.31%)	1.287729745	-0.492495270 Hartree
23	BD(2)C5(O6) 5s(0.00%)p1.00(99.88%)d0.00(0.12%)	0.807224468	-0.176257375 Hartree
24	BD(2)O6(C5) 6s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.366741724	-0.276647109 Hartree
25	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999027809	-10.126684103 Hartree
26	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999027809	-10.126684103 Hartree
27	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999070963	-10.260846122 Hartree
28	CR(1)O4 s(100.00%)	1.999717399	-19.050236403 Hartree
29	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999070963	-10.260846122 Hartree
30	CR(1)O6 s(100.00%)p0.00(0.00%)	1.999823594	-18.949670075 Hartree
31	CR(1)O7 s(100.00%)p0.00(0.00%)	1.999823594	-18.949670075 Hartree
32	LP(1)O4 s(43.65%)p1.29(56.29%)d0.00(0.06%)	1.968561598	-0.634239282 Hartree
33	LP(2)O4 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.767418057	-0.362744344 Hartree
34	LP(1)O6 s(62.96%)p0.59(37.01%)d0.00(0.03%)	1.980869754	-0.745025966 Hartree
35	LP(2)O6 s(2.68%)p36.20(97.12%)d0.07(0.20%)	1.851129238	-0.309613293 Hartree
36	LP(1)O7 s(62.96%)p0.59(37.01%)d0.00(0.03%)	1.980869754	-0.745025966 Hartree
37	LP(2)O7 s(2.68%)p36.20(97.12%)d0.07(0.20%)	1.851129238	-0.309613293 Hartree
38	RY*(1)C1 s(3.81%)p23.72(90.49%)d1.49(5.70%)	0.003311156	1.145781614 Hartree
39	RY*(2)C1 s(1.55%)p61.95(96.00%)d1.58(2.45%)	0.002281916	0.770147957 Hartree
40	RY*(3)C1 s(74.74%)p0.02(1.56%)d0.32(23.70%)	0.000675224	1.244854020 Hartree
41	RY*(4)C1 s(0.00%)p1.00(62.23%)d0.61(37.77%)	0.000591342	1.039379447 Hartree
42	RY*(5)C1 s(17.98%)p0.41(7.32%)d4.15(74.70%)	0.000148039	1.891823560 Hartree
43	RY*(6)C1 s(0.00%)p1.00(26.71%)d2.74(73.29%)	0.000101497	1.450043155 Hartree
44	RY*(7)C1 s(0.00%)p1.00(11.14%)d7.97(88.86%)	0.000026669	1.666982632 Hartree
45	RY*(8)C1 s(98.96%)p0.00(0.23%)d0.01(0.80%)	0.000021370	4.078862449 Hartree
46	RY*(9)C1 s(3.00%)p0.04(0.12%)d32.25(96.88%)	0.000020990	2.262086747 Hartree
47	RY*(10)C1 s(0.03%)p99.99(4.34%)d99.99(95.63%)	0.000021301	2.234705664 Hartree
48	RY*(1)C2 s(3.81%)p23.72(90.49%)d1.49(5.70%)	0.003311156	1.145781614 Hartree
49	RY*(2)C2 s(1.55%)p61.95(96.00%)d1.58(2.45%)	0.002281916	0.770147957 Hartree
50	RY*(3)C2 s(74.74%)p0.02(1.56%)d0.32(23.70%)	0.000675224	1.244854020 Hartree
51	RY*(4)C2 s(0.00%)p1.00(62.23%)d0.61(37.77%)	0.000591342	1.039379447 Hartree
52	RY*(5)C2 s(17.98%)p0.41(7.32%)d4.15(74.70%)	0.000148039	1.891823560 Hartree
53	RY*(6)C2 s(0.00%)p1.00(26.71%)d2.74(73.29%)	0.000101497	1.450043155 Hartree
54	RY*(7)C2 s(0.00%)p1.00(11.14%)d7.97(88.86%)	0.000026669	1.666982632 Hartree
55	RY*(8)C2 s(98.96%)p0.00(0.23%)d0.01(0.80%)	0.000021370	4.078862449 Hartree
56	RY*(9)C2 s(3.00%)p0.04(0.12%)d32.25(96.88%)	0.000020990	2.262086747 Hartree
57	RY*(10)C2 s(0.03%)p99.99(4.34%)d99.99(95.63%)	0.000021301	2.234705664 Hartree
58	RY*(1)C3 s(8.55%)p10.61(90.77%)d0.08(0.68%)	0.012916993	0.762640070 Hartree
59	RY*(2)C3 s(2.25%)p33.31(74.90%)d10.16(22.85%)	0.010703435	1.102718566 Hartree
60	RY*(3)C3 s(0.00%)p1.00(0.61%)d99.99(99.39%)	0.002677435	2.116551349 Hartree
61	RY*(4)C3 s(24.60%)p0.26(6.42%)d2.80(68.98%)	0.002443246	2.146724500 Hartree
62	RY*(5)C3 s(30.23%)p0.70(21.30%)d1.60(48.47%)	0.001627753	1.699349267 Hartree
63	RY*(6)C3 s(0.00%)p1.00(12.44%)d7.04(87.56%)	0.001082418	1.679581829 Hartree
64	RY*(7)C3 s(39.28%)p0.13(5.05%)d1.42(55.67%)	0.000297973	2.093834632 Hartree
65	RY*(8)C3 s(81.29%)p0.02(1.62%)d0.21(17.09%)	0.000215922	3.210490329 Hartree
66	RY*(9)C3 s(0.00%)p1.00(87.08%)d0.15(12.92%)	0.000104055	0.737874164 Hartree
67	RY*(10)C3 s(14.02%)p0.01(0.16%)d6.12(85.82%)	0.000005596	2.280322433 Hartree
68	RY*(1)O4 s(89.41%)p0.12(10.40%)d0.00(0.19%)	0.001474919	1.978829855 Hartree
69	RY*(2)O4 s(8.12%)p8.81(71.51%)d2.51(20.37%)	0.000913121	1.193198221 Hartree
70	RY*(3)O4 s(0.00%)p1.00(98.58%)d0.01(1.42%)	0.000734215	0.982821540 Hartree
71	RY*(4)O4 s(0.00%)p1.00(78.18%)d0.28(21.82%)	0.000343343	1.800779039 Hartree
72	RY*(5)O4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000143122	1.905915674 Hartree
73	RY*(6)O4 s(0.00%)p1.00(1.56%)d63.06(98.44%)	0.000099834	1.840870809 Hartree
74	RY*(7)O4 s(27.86%)p0.43(11.89%)d2.16(60.26%)	0.000086272	2.710418840 Hartree
75	RY*(8)O4 s(6.07%)p0.96(5.83%)d14.52(88.10%)	0.000029715	2.460459750 Hartree
76	RY*(9)O4 s(0.00%)p1.00(21.94%)d3.56(78.06%)	0.000038339	2.242363466 Hartree
77	RY*(10)O4 s(68.59%)p0.01(0.45%)d0.45(30.96%)	0.000005510	3.090890544 Hartree
78	RY*(1)C5 s(8.55%)p10.61(90.77%)d0.08(0.68%)	0.012916993	0.762640070 Hartree
79	RY*(2)C5 s(2.25%)p33.31(74.90%)d10.16(22.85%)	0.010703435	1.102718566 Hartree
80	RY*(3)C5 s(0.00%)p1.00(0.61%)d99.99(99.39%)	0.002677435	2.116551349 Hartree
81	RY*(4)C5 s(24.60%)p0.26(6.42%)d2.80(68.98%)	0.002443246	2.146724500 Hartree
82	RY*(5)C5 s(30.23%)p0.70(21.30%)d1.60(48.47%)	0.001627753	1.699349266 Hartree
83	RY*(6)C5 s(0.00%)p1.00(12.44%)d7.04(87.56%)	0.001082418	1.679581829 Hartree
84	RY*(7)C5 s(39.28%)p0.13(5.05%)d1.42(55.67%)	0.000297973	2.093834631 Hartree
85	RY*(8)C5 s(81.29%)p0.02(1.62%)d0.21(17.09%)	0.000215922	3.210490329 Hartree
86	RY*(9)C5 s(0.00%)p1.00(87.08%)d0.15(12.92%)	0.000104055	0.737874164 Hartree
87	RY*(10)C5 s(14.02%)p0.01(0.16%)d6.12(85.82%)	0.000005596	2.280322433 Hartree
88	RY*(1)O6 s(3.08%)p30.15(92.71%)d1.37(4.22%)	0.001269467	1.173945051 Hartree
89	RY*(2)O6 s(0.00%)p1.00(98.82%)d0.01(1.18%)	0.000661989	1.001419604 Hartree
90	RY*(3)O6 s(73.83%)p0.33(24.54%)d0.02(1.62%)	0.000642902	2.368704574 Hartree
91	RY*(4)O6 s(10.66%)p1.12(11.92%)d7.26(77.42%)	0.000109243	2.285804196 Hartree
92	RY*(5)O6 s(30.39%)p2.20(66.87%)d0.09(2.74%)	0.000056213	1.106240750 Hartree
93	RY*(6)O6 s(0.15%)p2.16(0.33%)d99.99(99.52%)	0.000040865	2.040202474 Hartree
94	RY*(7)O6 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.000034897	1.782656920 Hartree
95	RY*(8)O6 s(0.00%)p1.00(1.19%)d83.06(98.81%)	0.000003018	1.791184758 Hartree
96	RY*(9)O6 s(81.09%)p0.04(3.55%)d0.19(15.35%)	0.000005980	3.315495067 Hartree
97	RY*(10)O6 s(0.82%)p0.73(0.60%)d99.99(98.59%)	0.000004385	1.804232443 Hartree
98	RY*(1)O7 s(3.08%)p30.15(92.71%)d1.37(4.22%)	0.001269467	1.173945051 Hartree
99	RY*(2)O7 s(0.00%)p1.00(98.82%)d0.01(1.18%)	0.000661989	1.001419604 Hartree
100	RY*(3)O7 s(73.83%)p0.33(24.54%)d0.02(1.62%)	0.000642902	2.368704574 Hartree
101	RY*(4)O7 s(10.66%)p1.12(11.92%)d7.26(77.42%)	0.000109243	2.285804196 Hartree
102	RY*(5)O7 s(30.39%)p2.20(66.87%)d0.09(2.74%)	0.000056213	1.106240750 Hartree
103	RY*(6)O7 s(0.15%)p2.16(0.33%)d99.99(99.52%)	0.000040865	2.040202474 Hartree
104	RY*(7)O7 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.000034897	1.782656920 Hartree
105	RY*(8)O7 s(0.00%)p1.00(1.19%)d83.06(98.81%)	0.000003018	1.791184758 Hartree
106	RY*(9)O7 s(81.09%)p0.04(3.55%)d0.19(15.35%)	0.000005980	3.315495067 Hartree
107	RY*(10)O7 s(0.82%)p0.73(0.60%)d99.99(98.59%)	0.000004385	1.804232443 Hartree
108	RY*(1)H8 s(100.00%)	0.000610120	0.517546487 Hartree
109	RY*(1)H9 s(100.00%)	0.000610120	0.517546487 Hartree

Natural Bond Orbitals

Display Range		- / 109
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	428, 429	1.979963429	-0.714038980 Hartree
2	BD(2)C1-C2	430, 431	1.790777592	-0.308472691 Hartree
3	BD(1)C1-C5	432, 433	1.988884100	-0.755883075 Hartree
4	BD(1)C1-H9	434, 435	1.985215324	-0.591394864 Hartree
5	BD(1)C2-C3	436, 437	1.988884100	-0.755883075 Hartree
6	BD(1)C2-H8	438, 439	1.985215323	-0.591394864 Hartree
7	BD(1)C3-O4	440, 441	1.985852318	-0.888057689 Hartree
8	BD(1)C3-O7	442, 443	1.995726219	-1.017218563 Hartree
9	BD(2)C3-O7	444, 445	1.943133669	-0.397337574 Hartree
10	BD(1)O4-C5	446, 447	1.985852318	-0.888057689 Hartree
11	BD(1)C5-O6	448, 449	1.995726219	-1.017218563 Hartree
12	BD(2)C5-O6	450, 451	1.943133669	-0.397337574 Hartree
13	CR(1)C1	452	1.999027809	-10.126684103 Hartree
14	CR(1)C2	453	1.999027809	-10.126684103 Hartree
15	CR(1)C3	454	1.999070963	-10.260846122 Hartree
16	CR(1)O4	455	1.999717399	-19.050236403 Hartree
17	CR(1)C5	456	1.999070963	-10.260846122 Hartree
18	CR(1)O6	457	1.999823593	-18.949670065 Hartree
19	CR(1)O7	458	1.999823593	-18.949670065 Hartree
20	LP(1)O4	459	1.968561598	-0.634239282 Hartree
21	LP(2)O4	460	1.767418057	-0.362744344 Hartree
22	LP(1)O6	461	1.980869752	-0.745025965 Hartree
23	LP(2)O6	462	1.851129238	-0.309613293 Hartree
24	LP(1)O7	463	1.980869752	-0.745025965 Hartree
25	LP(2)O7	464	1.851129238	-0.309613293 Hartree
26	RY*(1)C1	465	0.003311156	1.145781614 Hartree
27	RY*(2)C1	466	0.002281916	0.770147957 Hartree
28	RY*(3)C1	467	0.000675224	1.244854020 Hartree
29	RY*(4)C1	468	0.000591342	1.039379447 Hartree
30	RY*(5)C1	469	0.000148039	1.891823560 Hartree
31	RY*(6)C1	470	0.000101497	1.450043155 Hartree
32	RY*(7)C1	471	0.000026669	1.666982632 Hartree
33	RY*(8)C1	472	0.000021370	4.078862449 Hartree
34	RY*(9)C1	473	0.000020990	2.262086747 Hartree
35	RY*(10)C1	474	0.000021301	2.234705664 Hartree
36	RY*(1)C2	475	0.003311156	1.145781614 Hartree
37	RY*(2)C2	476	0.002281916	0.770147957 Hartree
38	RY*(3)C2	477	0.000675224	1.244854020 Hartree
39	RY*(4)C2	478	0.000591342	1.039379447 Hartree
40	RY*(5)C2	479	0.000148039	1.891823560 Hartree
41	RY*(6)C2	480	0.000101497	1.450043155 Hartree
42	RY*(7)C2	481	0.000026669	1.666982632 Hartree
43	RY*(8)C2	482	0.000021370	4.078862449 Hartree
44	RY*(9)C2	483	0.000020990	2.262086747 Hartree
45	RY*(10)C2	484	0.000021301	2.234705664 Hartree
46	RY*(1)C3	485	0.012916993	0.762640070 Hartree
47	RY*(2)C3	486	0.010703435	1.102718566 Hartree
48	RY*(3)C3	487	0.002677435	2.116551349 Hartree
49	RY*(4)C3	488	0.002443246	2.146724500 Hartree
50	RY*(5)C3	489	0.001627753	1.699349267 Hartree
51	RY*(6)C3	490	0.001082418	1.679581829 Hartree
52	RY*(7)C3	491	0.000297973	2.093834632 Hartree
53	RY*(8)C3	492	0.000215922	3.210490329 Hartree
54	RY*(9)C3	493	0.000104055	0.737874164 Hartree
55	RY*(10)C3	494	0.000005596	2.280322433 Hartree
56	RY*(1)O4	495	0.001474919	1.978829855 Hartree
57	RY*(2)O4	496	0.000913121	1.193198221 Hartree
58	RY*(3)O4	497	0.000734215	0.982821540 Hartree
59	RY*(4)O4	498	0.000343343	1.800779039 Hartree
60	RY*(5)O4	499	0.000143122	1.905915674 Hartree
61	RY*(6)O4	500	0.000099834	1.840870809 Hartree
62	RY*(7)O4	501	0.000086272	2.710418840 Hartree
63	RY*(8)O4	502	0.000029715	2.460459750 Hartree
64	RY*(9)O4	503	0.000038339	2.242363466 Hartree
65	RY*(10)O4	504	0.000005510	3.090890544 Hartree
66	RY*(1)C5	505	0.012916993	0.762640070 Hartree
67	RY*(2)C5	506	0.010703435	1.102718566 Hartree
68	RY*(3)C5	507	0.002677435	2.116551349 Hartree
69	RY*(4)C5	508	0.002443246	2.146724500 Hartree
70	RY*(5)C5	509	0.001627753	1.699349266 Hartree
71	RY*(6)C5	510	0.001082418	1.679581829 Hartree
72	RY*(7)C5	511	0.000297973	2.093834631 Hartree
73	RY*(8)C5	512	0.000215922	3.210490329 Hartree
74	RY*(9)C5	513	0.000104055	0.737874164 Hartree
75	RY*(10)C5	514	0.000005596	2.280322433 Hartree
76	RY*(1)O6	515	0.001269467	1.173945051 Hartree
77	RY*(2)O6	516	0.000661989	1.001419604 Hartree
78	RY*(3)O6	517	0.000642902	2.368704574 Hartree
79	RY*(4)O6	518	0.000109243	2.285804196 Hartree
80	RY*(5)O6	519	0.000056213	1.106240750 Hartree
81	RY*(6)O6	520	0.000040865	2.040202474 Hartree
82	RY*(7)O6	521	0.000034897	1.782656920 Hartree
83	RY*(8)O6	522	0.000003018	1.791184758 Hartree
84	RY*(9)O6	523	0.000005980	3.315495067 Hartree
85	RY*(10)O6	524	0.000004385	1.804232443 Hartree
86	RY*(1)O7	525	0.001269467	1.173945051 Hartree
87	RY*(2)O7	526	0.000661989	1.001419604 Hartree
88	RY*(3)O7	527	0.000642902	2.368704574 Hartree
89	RY*(4)O7	528	0.000109243	2.285804196 Hartree
90	RY*(5)O7	529	0.000056213	1.106240750 Hartree
91	RY*(6)O7	530	0.000040865	2.040202474 Hartree
92	RY*(7)O7	531	0.000034897	1.782656920 Hartree
93	RY*(8)O7	532	0.000003018	1.791184758 Hartree
94	RY*(9)O7	533	0.000005980	3.315495067 Hartree
95	RY*(10)O7	534	0.000004385	1.804232443 Hartree
96	RY*(1)H8	535	0.000610120	0.517546487 Hartree
97	RY*(1)H9	536	0.000610120	0.517546487 Hartree
98	BD*(1)C1-C2		0.012968888	0.470082586 Hartree
99	BD*(2)C1-C2		0.082328154	-0.032603832 Hartree
100	BD*(1)C1-C5		0.047177096	0.442664367 Hartree
101	BD*(1)C1-H9		0.010755866	0.427796035 Hartree
102	BD*(1)C2-C3		0.047177096	0.442664367 Hartree
103	BD*(1)C2-H8		0.010755866	0.427796034 Hartree
104	BD*(1)C3-O4		0.119543654	0.228555976 Hartree
105	BD*(1)C3-O7		0.017442706	0.449401401 Hartree
106	BD*(2)C3-O7		0.230832523	-0.055566910 Hartree
107	BD*(1)O4-C5		0.119543654	0.228555976 Hartree
108	BD*(1)C5-O6		0.017442706	0.449401401 Hartree
109	BD*(2)C5-O6		0.230832523	-0.055566910 Hartree

Quote