WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C4H4O2
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-305.204026322 Hartree
Dipole Moment	4.2427 Debye
Server	default (2770163)
CPU time	22.5 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 98
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.22982 Hartree
2	-	2	-19.11872 Hartree
3	-	2	-10.28917 Hartree
4	-	2	-10.25737 Hartree
5	-	2	-10.21001 Hartree
6	-	2	-10.18644 Hartree
7	-	2	-1.10651 Hartree
8	-	2	-1.02670 Hartree
9	-	2	-0.89643 Hartree
10	-	2	-0.68728 Hartree
11	-	2	-0.64987 Hartree
12	-	2	-0.54615 Hartree
13	-	2	-0.52318 Hartree
14	-	2	-0.48373 Hartree
15	-	2	-0.46740 Hartree
16	-	2	-0.42212 Hartree
17	-	2	-0.40909 Hartree
18	-	2	-0.39664 Hartree
19	-	2	-0.36366 Hartree
20	-	2	-0.35825 Hartree
21	-	2	-0.25943 Hartree
22	-	2	-0.23531 Hartree
23	-	0	-0.03018 Hartree
24	-	0	0.03627 Hartree
25	-	0	0.07054 Hartree
26	-	0	0.11427 Hartree
27	-	0	0.12932 Hartree
28	-	0	0.15558 Hartree
29	-	0	0.19116 Hartree
30	-	0	0.20912 Hartree
31	-	0	0.25174 Hartree
32	-	0	0.31345 Hartree
33	-	0	0.35653 Hartree
34	-	0	0.41414 Hartree
35	-	0	0.52052 Hartree
36	-	0	0.52135 Hartree
37	-	0	0.54411 Hartree
38	-	0	0.57056 Hartree
39	-	0	0.59334 Hartree
40	-	0	0.60795 Hartree
41	-	0	0.62691 Hartree
42	-	0	0.68626 Hartree
43	-	0	0.70904 Hartree
44	-	0	0.74625 Hartree
45	-	0	0.76186 Hartree
46	-	0	0.80786 Hartree
47	-	0	0.82618 Hartree
48	-	0	0.84400 Hartree
49	-	0	0.84812 Hartree
50	-	0	0.87742 Hartree
51	-	0	0.89671 Hartree
52	-	0	0.93791 Hartree
53	-	0	0.97581 Hartree
54	-	0	1.05547 Hartree
55	-	0	1.07493 Hartree
56	-	0	1.09040 Hartree
57	-	0	1.15257 Hartree
58	-	0	1.21341 Hartree
59	-	0	1.28271 Hartree
60	-	0	1.28657 Hartree
61	-	0	1.33905 Hartree
62	-	0	1.43910 Hartree
63	-	0	1.47358 Hartree
64	-	0	1.58902 Hartree
65	-	0	1.61565 Hartree
66	-	0	1.65450 Hartree
67	-	0	1.66282 Hartree
68	-	0	1.75645 Hartree
69	-	0	1.77155 Hartree
70	-	0	1.79466 Hartree
71	-	0	1.89522 Hartree
72	-	0	1.92280 Hartree
73	-	0	1.95698 Hartree
74	-	0	2.03897 Hartree
75	-	0	2.04883 Hartree
76	-	0	2.06355 Hartree
77	-	0	2.17803 Hartree
78	-	0	2.22302 Hartree
79	-	0	2.26243 Hartree
80	-	0	2.32850 Hartree
81	-	0	2.35931 Hartree
82	-	0	2.36937 Hartree
83	-	0	2.47954 Hartree
84	-	0	2.53832 Hartree
85	-	0	2.57374 Hartree
86	-	0	2.61859 Hartree
87	-	0	2.77616 Hartree
88	-	0	2.82160 Hartree
89	-	0	2.89186 Hartree
90	-	0	2.98412 Hartree
91	-	0	3.13784 Hartree
92	-	0	3.19253 Hartree
93	-	0	3.92866 Hartree
94	-	0	4.07653 Hartree
95	-	0	4.18847 Hartree
96	-	0	4.30278 Hartree
97	-	0	4.64306 Hartree
98	-	0	4.77494 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.55535
2	C	0.52634
3	C	-0.41710
4	C	0.42553
5	O	-0.65207
6	H	0.50165
7	H	0.22414
8	O	-0.54953
9	H	0.24819
10	H	0.24819

Natural Atomic Orbitals

Display Range		- / 98
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999165524	-10.082412180 Hartree
2	C1 Val(2S)	1.102769639	-0.278148809 Hartree
3	C1 Ryd(3S)	0.000494471	1.406164822 Hartree
4	C1 Ryd(4S)	0.000010117	4.256352504 Hartree
5	C1 Val(2p)	1.132835193	-0.098090429 Hartree
6	C1 Ryd(3p)	0.003396527	0.541046114 Hartree
7	C1 Val(2p)	1.044664543	-0.107689696 Hartree
8	C1 Ryd(3p)	0.002166673	0.610602114 Hartree
9	C1 Val(2p)	1.264703938	-0.106994618 Hartree
10	C1 Ryd(3p)	0.000943748	0.850991562 Hartree
11	C1 Ryd(3d)	0.001094317	2.307547782 Hartree
12	C1 Ryd(3d)	0.001353395	2.142010155 Hartree
13	C1 Ryd(3d)	0.000130730	1.759056660 Hartree
14	C1 Ryd(3d)	0.000553214	2.102769284 Hartree
15	C1 Ryd(3d)	0.001063351	2.195741892 Hartree
16	C2 Cor(1S)	1.999130515	-10.121214466 Hartree
17	C2 Val(2S)	0.803140311	-0.114701268 Hartree
18	C2 Ryd(3S)	0.006816695	1.388478600 Hartree
19	C2 Ryd(4S)	0.000296346	3.479003117 Hartree
20	C2 Val(2p)	1.010964829	-0.040936423 Hartree
21	C2 Ryd(3p)	0.004560552	0.754011403 Hartree
22	C2 Val(2p)	0.822448298	0.034319731 Hartree
23	C2 Ryd(3p)	0.019195585	0.773817766 Hartree
24	C2 Val(2p)	0.797873080	-0.098688066 Hartree
25	C2 Ryd(3p)	0.002187208	0.617513766 Hartree
26	C2 Ryd(3d)	0.002983272	2.770467327 Hartree
27	C2 Ryd(3d)	0.000402766	1.889852871 Hartree
28	C2 Ryd(3d)	0.002175963	2.323891506 Hartree
29	C2 Ryd(3d)	0.001229268	2.515705115 Hartree
30	C2 Ryd(3d)	0.000255214	2.379267075 Hartree
31	C3 Cor(1S)	1.998556957	-10.032651483 Hartree
32	C3 Val(2S)	1.006385214	-0.188580309 Hartree
33	C3 Ryd(3S)	0.001034393	1.102059798 Hartree
34	C3 Ryd(4S)	0.000061855	4.172069019 Hartree
35	C3 Val(2p)	1.215196925	-0.076912343 Hartree
36	C3 Ryd(3p)	0.002789383	1.103889612 Hartree
37	C3 Val(2p)	1.076843667	-0.073512221 Hartree
38	C3 Ryd(3p)	0.005898058	0.666631718 Hartree
39	C3 Val(2p)	1.105050339	-0.122183376 Hartree
40	C3 Ryd(3p)	0.001127597	0.596060091 Hartree
41	C3 Ryd(3d)	0.000934324	2.534989596 Hartree
42	C3 Ryd(3d)	0.001481937	1.896237695 Hartree
43	C3 Ryd(3d)	0.000235029	1.911784323 Hartree
44	C3 Ryd(3d)	0.001058475	2.360391907 Hartree
45	C3 Ryd(3d)	0.000449021	2.386694171 Hartree
46	C4 Cor(1S)	1.998704676	-10.162236859 Hartree
47	C4 Val(2S)	0.856725687	-0.194292871 Hartree
48	C4 Ryd(3S)	0.003692016	1.139422765 Hartree
49	C4 Ryd(4S)	0.000177312	3.891921926 Hartree
50	C4 Val(2p)	1.070779068	-0.091303386 Hartree
51	C4 Ryd(3p)	0.003698208	0.707336364 Hartree
52	C4 Val(2p)	0.758276421	-0.046176701 Hartree
53	C4 Ryd(3p)	0.008749240	0.776342648 Hartree
54	C4 Val(2p)	0.863924827	-0.140696266 Hartree
55	C4 Ryd(3p)	0.001910632	0.598948460 Hartree
56	C4 Ryd(3d)	0.001700122	2.490996915 Hartree
57	C4 Ryd(3d)	0.000654073	1.837849169 Hartree
58	C4 Ryd(3d)	0.002841968	1.983005814 Hartree
59	C4 Ryd(3d)	0.002187306	2.286237009 Hartree
60	C4 Ryd(3d)	0.000448680	2.267426205 Hartree
61	O5 Cor(1S)	1.999749793	-19.026280749 Hartree
62	O5 Val(2S)	1.659987331	-0.941848178 Hartree
63	O5 Ryd(3S)	0.000517880	1.910447404 Hartree
64	O5 Ryd(4S)	0.000045749	3.655633186 Hartree
65	O5 Val(2p)	1.628585092	-0.352852232 Hartree
66	O5 Ryd(3p)	0.001242025	1.212448879 Hartree
67	O5 Val(2p)	1.534883804	-0.362644603 Hartree
68	O5 Ryd(3p)	0.001716086	1.064554041 Hartree
69	O5 Val(2p)	1.816947952	-0.352622474 Hartree
70	O5 Ryd(3p)	0.001600154	0.941359103 Hartree
71	O5 Ryd(3d)	0.001666575	2.048014393 Hartree
72	O5 Ryd(3d)	0.001172180	1.688330009 Hartree
73	O5 Ryd(3d)	0.001283873	1.947660581 Hartree
74	O5 Ryd(3d)	0.001706238	2.649812850 Hartree
75	O5 Ryd(3d)	0.000963150	2.257431156 Hartree
76	H6 Val(1S)	0.496525548	0.093181508 Hartree
77	H6 Ryd(2S)	0.001828338	0.568896820 Hartree
78	H7 Val(1S)	0.774684922	0.059233895 Hartree
79	H7 Ryd(2S)	0.001176338	0.570922536 Hartree
80	O8 Cor(1S)	1.999797789	-18.846428826 Hartree
81	O8 Val(2S)	1.683156169	-0.855757921 Hartree
82	O8 Ryd(3S)	0.001256597	2.230795903 Hartree
83	O8 Ryd(4S)	0.000053136	3.539225673 Hartree
84	O8 Val(2p)	1.856048949	-0.232532957 Hartree
85	O8 Ryd(3p)	0.002629709	1.174676886 Hartree
86	O8 Val(2p)	1.595926106	-0.281715299 Hartree
87	O8 Ryd(3p)	0.000410025	1.358107535 Hartree
88	O8 Val(2p)	1.394934887	-0.219556456 Hartree
89	O8 Ryd(3p)	0.000972336	1.062509616 Hartree
90	O8 Ryd(3d)	0.004266582	2.046048258 Hartree
91	O8 Ryd(3d)	0.000049300	1.822496202 Hartree
92	O8 Ryd(3d)	0.004442229	1.903841436 Hartree
93	O8 Ryd(3d)	0.004350221	2.426337707 Hartree
94	O8 Ryd(3d)	0.001231975	2.029379396 Hartree
95	H9 Val(1S)	0.750008416	0.062257488 Hartree
96	H9 Ryd(2S)	0.001797718	0.636979925 Hartree
97	H10 Val(1S)	0.750008416	0.062257488 Hartree
98	H10 Ryd(2S)	0.001797718	0.636979925 Hartree

Natural Hybrid Orbitals

Display Range		- / 98
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(24.04%)p3.16(75.89%)d0.00(0.06%)	1.082041630	-0.124265573 Hartree
2	BD(1)C2(C1) 2s(29.58%)p2.38(70.36%)d0.00(0.07%)	0.964279043	-0.093800115 Hartree
3	BD(1)C1(C4) 1s(23.03%)p3.34(76.90%)d0.00(0.07%)	0.972524577	-0.117481182 Hartree
4	BD(1)C4(C1) 4s(32.95%)p2.03(67.01%)d0.00(0.04%)	1.013274043	-0.136786118 Hartree
5	BD(1)C1(H9) 1s(26.42%)p2.78(73.53%)d0.00(0.05%)	1.247823758	-0.166541635 Hartree
6	BD(1)H9(C1) 9s(100.00%)	0.749994333	0.064718871 Hartree
7	BD(1)C1(H10) 1s(26.42%)p2.78(73.53%)d0.00(0.05%)	1.247823758	-0.166541635 Hartree
8	BD(1)H10(C1) 10s(100.00%)	0.749994333	0.064718871 Hartree
9	BD(1)C2(C3) 2s(37.06%)p1.70(62.88%)d0.00(0.06%)	0.967678388	-0.037507361 Hartree
10	BD(1)C3(C2) 3s(34.63%)p1.89(65.31%)d0.00(0.06%)	1.057040824	-0.069702111 Hartree
11	BD(1)C2(O8) 2s(33.25%)p2.01(66.67%)d0.00(0.09%)	0.712017555	0.042351499 Hartree
12	BD(1)O8(C2) 8s(43.61%)p1.29(56.05%)d0.01(0.34%)	1.306814245	-0.476062922 Hartree
13	BD(2)C2(O8) 2s(0.00%)p1.00(99.87%)d0.00(0.13%)	0.798102798	-0.098748225 Hartree
14	BD(2)O8(C2) 8s(0.00%)p1.00(99.69%)d0.00(0.31%)	1.399423055	-0.220464454 Hartree
15	BD(1)C3(C4) 3s(32.43%)p2.08(67.51%)d0.00(0.05%)	1.002581164	-0.063412611 Hartree
16	BD(1)C4(C3) 4s(38.98%)p1.56(60.98%)d0.00(0.04%)	0.997303953	-0.067733592 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.106827203	-0.121714771 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.864639063	-0.140485515 Hartree
19	BD(1)C3(H7) 3s(32.85%)p2.04(67.12%)d0.00(0.03%)	1.243893981	-0.183574865 Hartree
20	BD(1)H7(C3) 7s(100.00%)	0.774670398	0.061475785 Hartree
21	BD(1)C4(O5) 4s(27.91%)p2.58(71.88%)d0.01(0.20%)	0.681054289	-0.105674136 Hartree
22	BD(1)O5(C4) 5s(35.60%)p1.81(64.33%)d0.00(0.07%)	1.355854464	-0.537615363 Hartree
23	BD(1)O5(H6) 5s(20.21%)p3.94(79.68%)d0.01(0.11%)	1.495783031	-0.485834408 Hartree
24	BD(1)H6(O5) 6s(100.00%)	0.496506448	0.097230339 Hartree
25	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999166781	-10.082707496 Hartree
26	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999137742	-10.121184464 Hartree
27	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998553667	-10.033715919 Hartree
28	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998709766	-10.162507711 Hartree
29	CR(1)O5 s(100.00%)p0.00(0.00%)	1.999750732	-19.026909456 Hartree
30	CR(1)O8 s(100.00%)p0.00(0.00%)	1.999795961	-18.847867937 Hartree
31	LP(1)O5 s(44.17%)p1.26(55.76%)d0.00(0.07%)	1.977871173	-0.630714320 Hartree
32	LP(2)O5 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.819491107	-0.354586535 Hartree
33	LP(1)O8 s(56.18%)p0.78(43.77%)d0.00(0.05%)	1.975930672	-0.654071186 Hartree
34	LP(2)O8 s(0.18%)p99.99(99.59%)d1.24(0.23%)	1.863051935	-0.236174910 Hartree
35	RY*(1)C1 s(13.99%)p5.39(75.48%)d0.75(10.52%)	0.002723056	0.847458466 Hartree
36	RY*(2)C1 s(0.02%)p99.99(99.71%)d17.72(0.27%)	0.001691586	0.613345609 Hartree
37	RY*(3)C1 s(0.00%)p1.00(5.43%)d17.41(94.57%)	0.000956392	2.133024439 Hartree
38	RY*(4)C1 s(16.99%)p0.15(2.58%)d4.74(80.43%)	0.000219164	2.046210246 Hartree
39	RY*(5)C1 s(0.00%)p1.00(64.76%)d0.54(35.24%)	0.000202204	1.144300115 Hartree
40	RY*(6)C1 s(0.00%)p1.00(29.86%)d2.35(70.14%)	0.000067545	1.471811151 Hartree
41	RY*(7)C1 s(23.06%)p0.30(6.87%)d3.04(70.07%)	0.000053271	1.943810701 Hartree
42	RY*(8)C1 s(47.98%)p0.28(13.32%)d0.81(38.71%)	0.000022827	1.687266920 Hartree
43	RY*(9)C1 s(18.95%)p0.00(0.07%)d4.27(80.98%)	0.000027942	2.529503733 Hartree
44	RY*(10)C1 s(79.11%)p0.03(2.07%)d0.24(18.81%)	0.000000890	3.739753297 Hartree
45	RY*(1)C2 s(15.87%)p5.29(83.87%)d0.02(0.25%)	0.017612118	0.688501903 Hartree
46	RY*(2)C2 s(1.01%)p63.92(64.35%)d34.42(34.65%)	0.006026005	1.455957528 Hartree
47	RY*(3)C2 s(0.00%)p1.00(30.65%)d2.26(69.35%)	0.003438960	1.770157932 Hartree
48	RY*(4)C2 s(64.01%)p0.16(9.93%)d0.41(26.06%)	0.003013562	1.598908588 Hartree
49	RY*(5)C2 s(0.00%)p1.00(53.66%)d0.86(46.34%)	0.001091617	1.299649579 Hartree
50	RY*(6)C2 s(2.89%)p12.02(34.76%)d21.56(62.35%)	0.001000042	1.982421531 Hartree
51	RY*(7)C2 s(83.27%)p0.04(3.69%)d0.16(13.04%)	0.000166403	3.949760538 Hartree
52	RY*(8)C2 s(28.96%)p0.12(3.46%)d2.33(67.58%)	0.000081628	2.045145855 Hartree
53	RY*(9)C2 s(0.00%)p1.00(15.82%)d5.32(84.18%)	0.000005643	1.761510791 Hartree
54	RY*(10)C2 s(4.11%)p0.01(0.03%)d23.31(95.86%)	0.000008398	2.307662474 Hartree
55	RY*(1)C3 s(2.91%)p33.34(96.90%)d0.07(0.20%)	0.003819614	0.659637995 Hartree
56	RY*(2)C3 s(18.37%)p3.13(57.56%)d1.31(24.07%)	0.002425537	1.607086790 Hartree
57	RY*(3)C3 s(0.00%)p1.00(90.58%)d0.10(9.42%)	0.000917972	0.713140306 Hartree
58	RY*(4)C3 s(57.42%)p0.02(1.28%)d0.72(41.29%)	0.000612314	1.644472347 Hartree
59	RY*(5)C3 s(25.81%)p1.34(34.60%)d1.53(39.60%)	0.000214464	1.793387657 Hartree
60	RY*(6)C3 s(0.00%)p1.00(8.60%)d10.63(91.40%)	0.000107156	1.796643078 Hartree
61	RY*(7)C3 s(0.90%)p0.73(0.66%)d99.99(98.44%)	0.000034546	2.498613125 Hartree
62	RY*(8)C3 s(0.00%)p1.00(0.96%)d99.99(99.04%)	0.000042572	1.893830121 Hartree
63	RY*(9)C3 s(92.56%)p0.03(3.18%)d0.05(4.26%)	0.000016897	3.842689875 Hartree
64	RY*(10)C3 s(2.12%)p2.77(5.88%)d43.35(92.00%)	0.000015265	2.259587182 Hartree
65	RY*(1)C4 s(16.91%)p4.69(79.32%)d0.22(3.77%)	0.008628102	0.726725832 Hartree
66	RY*(2)C4 s(33.96%)p0.77(26.17%)d1.17(39.86%)	0.003134283	1.622468943 Hartree
67	RY*(3)C4 s(0.00%)p1.00(1.07%)d92.41(98.93%)	0.003097028	1.965950412 Hartree
68	RY*(4)C4 s(15.80%)p3.97(62.78%)d1.36(21.43%)	0.001725990	1.083679092 Hartree
69	RY*(5)C4 s(0.00%)p1.00(81.57%)d0.23(18.43%)	0.001549166	0.823855371 Hartree
70	RY*(6)C4 s(0.78%)p32.51(25.40%)d94.46(73.82%)	0.001031771	2.045045058 Hartree
71	RY*(7)C4 s(77.20%)p0.02(1.40%)d0.28(21.40%)	0.000166810	3.666126721 Hartree
72	RY*(8)C4 s(54.49%)p0.09(5.03%)d0.74(40.48%)	0.000099887	2.197257004 Hartree
73	RY*(9)C4 s(0.00%)p1.00(17.52%)d4.71(82.48%)	0.000046243	1.629786909 Hartree
74	RY*(10)C4 s(1.01%)p0.02(0.02%)d97.91(98.96%)	0.000009843	2.197072922 Hartree
75	RY*(1)O5 s(0.00%)p1.00(93.55%)d0.07(6.45%)	0.001507705	0.973157256 Hartree
76	RY*(2)O5 s(4.96%)p16.48(81.77%)d2.67(13.27%)	0.001296350	1.256499012 Hartree
77	RY*(3)O5 s(55.88%)p0.68(38.09%)d0.11(6.02%)	0.000380045	2.027142836 Hartree
78	RY*(4)O5 s(44.67%)p1.02(45.74%)d0.21(9.59%)	0.000078239	1.941805959 Hartree
79	RY*(5)O5 s(73.74%)p0.22(16.26%)d0.14(9.99%)	0.000021546	3.045170148 Hartree
80	RY*(6)O5 s(1.09%)p14.35(15.72%)d75.98(83.19%)	0.000013604	1.951703360 Hartree
81	RY*(7)O5 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000004223	1.687740074 Hartree
82	RY*(8)O5 s(0.00%)p1.00(6.41%)d14.59(93.59%)	0.000001124	1.918416423 Hartree
83	RY*(9)O5 s(10.07%)p0.21(2.13%)d8.72(87.80%)	0.000008684	2.450931414 Hartree
84	RY*(10)O5 s(9.60%)p0.05(0.52%)d9.36(89.87%)	0.000005855	2.122536964 Hartree
85	RY*(1)H6 s(100.00%)	0.001847437	0.564847989 Hartree
86	RY*(1)H7 s(100.00%)	0.001190863	0.568680646 Hartree
87	RY*(1)O8 s(1.74%)p56.41(98.13%)d0.08(0.13%)	0.002488561	1.211568624 Hartree
88	RY*(2)O8 s(0.00%)p1.00(97.28%)d0.03(2.72%)	0.000970608	1.104690997 Hartree
89	RY*(3)O8 s(78.83%)p0.26(20.34%)d0.01(0.83%)	0.000833036	2.535579593 Hartree
90	RY*(4)O8 s(27.03%)p0.14(3.88%)d2.56(69.08%)	0.000131339	2.732516388 Hartree
91	RY*(5)O8 s(24.04%)p2.43(58.39%)d0.73(17.57%)	0.000061485	1.281960816 Hartree
92	RY*(6)O8 s(3.12%)p0.71(2.23%)d30.31(94.65%)	0.000011399	2.034813281 Hartree
93	RY*(7)O8 s(0.00%)p1.00(1.68%)d58.68(98.32%)	0.000003195	1.808734703 Hartree
94	RY*(8)O8 s(0.00%)p1.00(1.36%)d72.67(98.64%)	0.000001895	1.876329552 Hartree
95	RY*(9)O8 s(62.79%)p0.27(16.89%)d0.32(20.32%)	0.000006522	3.099419352 Hartree
96	RY*(10)O8 s(2.47%)p0.30(0.74%)d39.22(96.80%)	0.000002100	1.906455254 Hartree
97	RY*(1)H9 s(100.00%)	0.001811801	0.634518541 Hartree
98	RY*(1)H10 s(100.00%)	0.001811801	0.634518541 Hartree

Natural Bond Orbitals

Display Range		- / 98
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	10943, 10944	1.958534879	-0.576488873 Hartree
2	BD(1)C1-C4	10945, 10946	1.963876788	-0.610054590 Hartree
3	BD(1)C1-H9	10947, 10948	1.979476819	-0.516206109 Hartree
4	BD(1)C1-H10	10949, 10950	1.979476819	-0.516206109 Hartree
5	BD(1)C2-C3	10951, 10952	1.972442853	-0.705771440 Hartree
6	BD(1)C2-O8	10953, 10954	1.996748742	-1.079473712 Hartree
7	BD(2)C2-O8	10955, 10956	1.975518737	-0.357960955 Hartree
8	BD(1)C3-C4	10957, 10958	1.979438112	-0.730568174 Hartree
9	BD(2)C3-C4	10959, 10960	1.776408306	-0.287226834 Hartree
10	BD(1)C3-H7	10961, 10962	1.988067657	-0.546379256 Hartree
11	BD(1)C4-O5	10963, 10964	1.998083702	-0.979051776 Hartree
12	BD(1)O5-H6	10965, 10966	1.983058289	-0.766464075 Hartree
13	CR(1)C1	10967	1.999166781	-10.082707496 Hartree
14	CR(1)C2	10968	1.999137742	-10.121184464 Hartree
15	CR(1)C3	10969	1.998553667	-10.033715919 Hartree
16	CR(1)C4	10970	1.998709766	-10.162507711 Hartree
17	CR(1)O5	10971	1.999750732	-19.026909456 Hartree
18	CR(1)O8	10972	1.999795960	-18.847867927 Hartree
19	LP(1)O5	10973	1.977871172	-0.630714319 Hartree
20	LP(2)O5	10974	1.819491107	-0.354586535 Hartree
21	LP(1)O8	10975	1.975930671	-0.654071185 Hartree
22	LP(2)O8	10976	1.863051935	-0.236174910 Hartree
23	RY*(1)C1	10977	0.002723056	0.847458466 Hartree
24	RY*(2)C1	10978	0.001691586	0.613345609 Hartree
25	RY*(3)C1	10979	0.000956392	2.133024439 Hartree
26	RY*(4)C1	10980	0.000219164	2.046210246 Hartree
27	RY*(5)C1	10981	0.000202204	1.144300115 Hartree
28	RY*(6)C1	10982	0.000067545	1.471811151 Hartree
29	RY*(7)C1	10983	0.000053271	1.943810701 Hartree
30	RY*(8)C1	10984	0.000022827	1.687266920 Hartree
31	RY*(9)C1	10985	0.000027942	2.529503733 Hartree
32	RY*(10)C1	10986	0.000000890	3.739753297 Hartree
33	RY*(1)C2	10987	0.017612118	0.688501903 Hartree
34	RY*(2)C2	10988	0.006026005	1.455957528 Hartree
35	RY*(3)C2	10989	0.003438960	1.770157932 Hartree
36	RY*(4)C2	10990	0.003013562	1.598908588 Hartree
37	RY*(5)C2	10991	0.001091617	1.299649579 Hartree
38	RY*(6)C2	10992	0.001000042	1.982421531 Hartree
39	RY*(7)C2	10993	0.000166403	3.949760538 Hartree
40	RY*(8)C2	10994	0.000081628	2.045145855 Hartree
41	RY*(9)C2	10995	0.000005643	1.761510791 Hartree
42	RY*(10)C2	10996	0.000008398	2.307662474 Hartree
43	RY*(1)C3	10997	0.003819614	0.659637995 Hartree
44	RY*(2)C3	10998	0.002425537	1.607086790 Hartree
45	RY*(3)C3	10999	0.000917972	0.713140306 Hartree
46	RY*(4)C3	11000	0.000612314	1.644472347 Hartree
47	RY*(5)C3	11001	0.000214464	1.793387657 Hartree
48	RY*(6)C3	11002	0.000107156	1.796643078 Hartree
49	RY*(7)C3	11003	0.000034546	2.498613125 Hartree
50	RY*(8)C3	11004	0.000042572	1.893830121 Hartree
51	RY*(9)C3	11005	0.000016897	3.842689875 Hartree
52	RY*(10)C3	11006	0.000015265	2.259587182 Hartree
53	RY*(1)C4	11007	0.008628102	0.726725832 Hartree
54	RY*(2)C4	11008	0.003134283	1.622468943 Hartree
55	RY*(3)C4	11009	0.003097028	1.965950412 Hartree
56	RY*(4)C4	11010	0.001725990	1.083679092 Hartree
57	RY*(5)C4	11011	0.001549166	0.823855371 Hartree
58	RY*(6)C4	11012	0.001031771	2.045045058 Hartree
59	RY*(7)C4	11013	0.000166810	3.666126721 Hartree
60	RY*(8)C4	11014	0.000099887	2.197257004 Hartree
61	RY*(9)C4	11015	0.000046243	1.629786909 Hartree
62	RY*(10)C4	11016	0.000009843	2.197072922 Hartree
63	RY*(1)O5	11017	0.001507705	0.973157256 Hartree
64	RY*(2)O5	11018	0.001296350	1.256499012 Hartree
65	RY*(3)O5	11019	0.000380045	2.027142836 Hartree
66	RY*(4)O5	11020	0.000078239	1.941805959 Hartree
67	RY*(5)O5	11021	0.000021546	3.045170148 Hartree
68	RY*(6)O5	11022	0.000013604	1.951703360 Hartree
69	RY*(7)O5	11023	0.000004223	1.687740074 Hartree
70	RY*(8)O5	11024	0.000001124	1.918416423 Hartree
71	RY*(9)O5	11025	0.000008684	2.450931414 Hartree
72	RY*(10)O5	11026	0.000005855	2.122536964 Hartree
73	RY*(1)H6	11027	0.001847437	0.564847989 Hartree
74	RY*(1)H7	11028	0.001190863	0.568680646 Hartree
75	RY*(1)O8	11029	0.002488561	1.211568624 Hartree
76	RY*(2)O8	11030	0.000970608	1.104690997 Hartree
77	RY*(3)O8	11031	0.000833036	2.535579593 Hartree
78	RY*(4)O8	11032	0.000131339	2.732516388 Hartree
79	RY*(5)O8	11033	0.000061485	1.281960816 Hartree
80	RY*(6)O8	11034	0.000011399	2.034813281 Hartree
81	RY*(7)O8	11035	0.000003195	1.808734703 Hartree
82	RY*(8)O8	11036	0.000001895	1.876329552 Hartree
83	RY*(9)O8	11037	0.000006522	3.099419352 Hartree
84	RY*(10)O8	11038	0.000002100	1.906455254 Hartree
85	RY*(1)H9	11039	0.001811801	0.634518541 Hartree
86	RY*(1)H10	11040	0.001811801	0.634518541 Hartree
87	BD*(1)C1-C2		0.087785793	0.358423186 Hartree
88	BD*(1)C1-C4		0.021921831	0.355787289 Hartree
89	BD*(1)C1-H9		0.018341271	0.414383346 Hartree
90	BD*(1)C1-H10		0.018341271	0.414383346 Hartree
91	BD*(1)C2-C3		0.052276359	0.598561969 Hartree
92	BD*(1)C2-O8		0.022083059	0.645762288 Hartree
93	BD*(2)C2-O8		0.222007116	0.038748276 Hartree
94	BD*(1)C3-C4		0.020447004	0.599421971 Hartree
95	BD*(2)C3-C4		0.195057960	0.025026547 Hartree
96	BD*(1)C3-H7		0.030496721	0.424280177 Hartree
97	BD*(1)C4-O5		0.038825052	0.335762277 Hartree
98	BD*(1)O5-H6		0.009231190	0.377860005 Hartree

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