WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CH2O2
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-189.755457746 Hartree
Dipole Moment	1.4298 Debye
Server	batch (260368)
CPU time	17 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.366350
2	O	-0.404282
3	O	-0.519053
4	H	0.409362
5	H	0.147624

Molecular Orbitals

Display Range		- / 49
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.21153 Hartree
2	-	2	-19.15468 Hartree
3	-	2	-10.32986 Hartree
4	-	2	-1.11652 Hartree
5	-	2	-1.02969 Hartree
6	-	2	-0.66821 Hartree
7	-	2	-0.52063 Hartree
8	-	2	-0.48996 Hartree
9	-	2	-0.44913 Hartree
10	-	2	-0.40839 Hartree
11	-	2	-0.33133 Hartree
12	-	2	-0.29167 Hartree
13	-	0	-0.00066 Hartree
14	-	0	0.06599 Hartree
15	-	0	0.13298 Hartree
16	-	0	0.26137 Hartree
17	-	0	0.26960 Hartree
18	-	0	0.50645 Hartree
19	-	0	0.53234 Hartree
20	-	0	0.67213 Hartree
21	-	0	0.69286 Hartree
22	-	0	0.76046 Hartree
23	-	0	0.83022 Hartree
24	-	0	0.85122 Hartree
25	-	0	0.89897 Hartree
26	-	0	0.94590 Hartree
27	-	0	0.98623 Hartree
28	-	0	1.05619 Hartree
29	-	0	1.11877 Hartree
30	-	0	1.38409 Hartree
31	-	0	1.39010 Hartree
32	-	0	1.46337 Hartree
33	-	0	1.47842 Hartree
34	-	0	1.69022 Hartree
35	-	0	1.72930 Hartree
36	-	0	1.83243 Hartree
37	-	0	1.84085 Hartree
38	-	0	1.84925 Hartree
39	-	0	2.07972 Hartree
40	-	0	2.31673 Hartree
41	-	0	2.34197 Hartree
42	-	0	2.52245 Hartree
43	-	0	2.63021 Hartree
44	-	0	2.70645 Hartree
45	-	0	2.89637 Hartree
46	-	0	2.98003 Hartree
47	-	0	3.72872 Hartree
48	-	0	3.79605 Hartree
49	-	0	4.15635 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.64414
2	O	-0.58549
3	O	-0.70726
4	H	0.49515
5	H	0.15345

Natural Atomic Orbitals

Display Range		- / 49
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996137	-10.329835868 Hartree
2	C1 Val(2s)	0.888805939	-0.173353526 Hartree
3	C1 Ryd(3s)	0.006854148	1.098176953 Hartree
4	C1 Ryd(4s)	0.000295818	3.448237107 Hartree
5	C1 Val(2p)	0.713594699	0.054726132 Hartree
6	C1 Ryd(3p)	0.019495675	0.574232733 Hartree
7	C1 Val(2p)	0.961809529	-0.060421430 Hartree
8	C1 Ryd(3p)	0.002919256	0.682449041 Hartree
9	C1 Val(2p)	0.749066326	-0.144527731 Hartree
10	C1 Ryd(3p)	0.001330310	0.504594340 Hartree
11	C1 Ryd(3d)	0.004846104	2.394475949 Hartree
12	C1 Ryd(3d)	0.002916148	2.123773732 Hartree
13	C1 Ryd(3d)	0.000660238	1.799754765 Hartree
14	C1 Ryd(3d)	0.002673556	2.417848193 Hartree
15	C1 Ryd(3d)	0.000591538	2.186337119 Hartree
16	O2 Cor(1s)	1.999997979	-19.154563090 Hartree
17	O2 Val(2s)	1.718246878	-0.692120836 Hartree
18	O2 Ryd(3s)	0.001364744	1.707410495 Hartree
19	O2 Ryd(4s)	0.000059439	3.431764042 Hartree
20	O2 Val(2p)	1.599016484	-0.288684515 Hartree
21	O2 Ryd(3p)	0.000619894	1.201875503 Hartree
22	O2 Val(2p)	1.817165015	-0.271583063 Hartree
23	O2 Ryd(3p)	0.002163942	1.085484464 Hartree
24	O2 Val(2p)	1.431478361	-0.258175560 Hartree
25	O2 Ryd(3p)	0.000435437	0.980518531 Hartree
26	O2 Ryd(3d)	0.004345444	2.149541405 Hartree
27	O2 Ryd(3d)	0.003993802	1.978969731 Hartree
28	O2 Ryd(3d)	0.000273257	1.815827835 Hartree
29	O2 Ryd(3d)	0.004785757	2.322664399 Hartree
30	O2 Ryd(3d)	0.001542448	2.004847821 Hartree
31	O3 Cor(1s)	1.999997911	-19.211473685 Hartree
32	O3 Val(2s)	1.702056026	-0.785663237 Hartree
33	O3 Ryd(3s)	0.001495375	1.599248033 Hartree
34	O3 Ryd(4s)	0.000063461	3.607170257 Hartree
35	O3 Val(2p)	1.719707970	-0.354288520 Hartree
36	O3 Ryd(3p)	0.001126631	1.039045122 Hartree
37	O3 Val(2p)	1.464089286	-0.326784189 Hartree
38	O3 Ryd(3p)	0.001393025	1.174619536 Hartree
39	O3 Val(2p)	1.806406264	-0.342704171 Hartree
40	O3 Ryd(3p)	0.000788617	0.914539696 Hartree
41	O3 Ryd(3d)	0.003439438	2.398921643 Hartree
42	O3 Ryd(3d)	0.002640598	1.828924257 Hartree
43	O3 Ryd(3d)	0.000010643	1.765165631 Hartree
44	O3 Ryd(3d)	0.002041710	2.046900206 Hartree
45	O3 Ryd(3d)	0.002004669	2.078071868 Hartree
46	H4 Val(1s)	0.500827717	0.100530414 Hartree
47	H4 Ryd(2s)	0.004019398	0.640395965 Hartree
48	H5 Val(1s)	0.843577267	0.020884993 Hartree
49	H5 Ryd(2s)	0.002969692	0.608755188 Hartree

Natural Hybrid Orbitals

Display Range		- / 49
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996137	-10.329835868 Hartree
2	CR(1)O2 s(100.00%)	1.999997979	-19.154563090 Hartree
3	CR(1)O3 s(100.00%)	1.999997911	-19.211473685 Hartree
4	LP(1)O2 s(59.89%)p0.67(40.06%)d0.00(0.05%)	1.983280382	-0.572096616 Hartree
5	LP(2)O2 s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.838543759	-0.271830658 Hartree
6	LP(1)O3 s(46.13%)p1.17(53.79%)d0.00(0.09%)	1.979618405	-0.555107684 Hartree
7	LP(2)O3 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.809196515	-0.344623122 Hartree
8	BD(1)C1(O2) 1s(0.00%)p1.00(99.72%)d0.00(0.28%)	0.750688010	-0.142786044 Hartree
9	BD(1)O2(C1) 2s(0.00%)p1.00(99.70%)d0.00(0.30%)	1.435736712	-0.258606122 Hartree
10	BD(2)C1(O2) 1s(34.90%)p1.86(64.93%)d0.00(0.17%)	0.690324733	0.085111538 Hartree
11	BD(2)O2(C1) 2s(40.12%)p1.48(59.46%)d0.01(0.41%)	1.324891257	-0.403840005 Hartree
12	BD(1)C1(O3) 1s(27.76%)p2.59(71.98%)d0.01(0.27%)	0.684383935	-0.026180536 Hartree
13	BD(1)O3(C1) 3s(32.88%)p2.04(66.95%)d0.01(0.17%)	1.409474684	-0.460666771 Hartree
14	BD(1)C1(H5) 1s(37.61%)p1.66(62.28%)d0.00(0.11%)	1.199056832	-0.174087911 Hartree
15	BD(1)H5(C1) 5s(100.00%)	0.843460347	0.026952941 Hartree
16	BD(1)O3(H4) 3s(20.96%)p3.76(78.83%)d0.01(0.21%)	1.505937437	-0.448070967 Hartree
17	BD(1)H4(O3) 4s(100.00%)	0.500724744	0.110038946 Hartree
18	RY(1)C1 s(1.61%)p56.76(91.53%)d4.25(6.86%)	0.017325528	0.672410356 Hartree
19	RY(2)C1 s(33.72%)p0.61(20.55%)d1.36(45.73%)	0.008246669	1.557154613 Hartree
20	RY(3)C1 s(0.00%)p1.00(0.28%)d99.99(99.72%)	0.003285011	2.096277451 Hartree
21	RY(4)C1 s(12.12%)p1.85(22.41%)d5.40(65.47%)	0.002009874	2.257923781 Hartree
22	RY(5)C1 s(51.14%)p0.18(9.29%)d0.77(39.57%)	0.000537626	2.473245226 Hartree
23	RY(6)C1 s(57.59%)p0.33(19.03%)d0.41(23.39%)	0.000000207	1.555852992 Hartree
24	RY(7)C1 s(11.36%)p2.88(32.68%)d4.93(55.96%)	0.000000037	1.770740537 Hartree
25	RY(8)C1 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000000000	1.818816086 Hartree
26	RY(9)C1 s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.000000000	0.511287613 Hartree
27	RY(10)C1 s(32.20%)p0.17(5.33%)d1.94(62.48%)	0.000000823	2.450537674 Hartree
28	RY(1)O2 s(4.69%)p20.05(93.99%)d0.28(1.32%)	0.002289684	1.181426819 Hartree
29	RY(2)O2 s(0.00%)p1.00(95.34%)d0.05(4.66%)	0.000444145	1.007201781 Hartree
30	RY(3)O2 s(26.22%)p2.44(63.96%)d0.37(9.82%)	0.000191975	1.398857715 Hartree
31	RY(4)O2 s(62.33%)p0.16(10.24%)d0.44(27.43%)	0.000105554	2.583341183 Hartree
32	RY(5)O2 s(53.24%)p0.09(4.57%)d0.79(42.19%)	0.000007040	2.331592978 Hartree
33	RY(6)O2 s(28.60%)p0.75(21.38%)d1.75(50.02%)	0.000000365	1.878091411 Hartree
34	RY(7)O2 s(0.00%)p1.00(2.05%)d47.85(97.95%)	0.000000000	1.983912842 Hartree
35	RY(8)O2 s(0.00%)p1.00(2.91%)d33.38(97.09%)	0.000000000	1.784632037 Hartree
36	RY(9)O2 s(23.53%)p0.22(5.12%)d3.03(71.35%)	0.000000028	2.559196291 Hartree
37	RY(10)O2 s(1.37%)p1.06(1.45%)d70.99(97.18%)	0.000000000	1.966460596 Hartree
38	RY(1)O3 s(74.99%)p0.29(22.09%)d0.04(2.93%)	0.001677477	1.537107659 Hartree
39	RY(2)O3 s(0.00%)p1.00(91.31%)d0.10(8.69%)	0.000649607	0.962099727 Hartree
40	RY(3)O3 s(14.19%)p5.19(73.71%)d0.85(12.10%)	0.000628738	1.332353279 Hartree
41	RY(4)O3 s(9.41%)p9.05(85.17%)d0.58(5.42%)	0.000067256	1.162573862 Hartree
42	RY(5)O3 s(51.90%)p0.19(9.63%)d0.74(38.47%)	0.000013120	2.799738041 Hartree
43	RY(6)O3 s(2.18%)p0.48(1.05%)d44.45(96.77%)	0.000000002	2.131244807 Hartree
44	RY(7)O3 s(0.00%)p1.00(7.31%)d12.68(92.69%)	0.000000000	1.788277024 Hartree
45	RY(8)O3 s(0.00%)p1.00(1.52%)d64.83(98.48%)	0.000000000	1.760171784 Hartree
46	RY(9)O3 s(27.97%)p0.23(6.32%)d2.35(65.71%)	0.000000360	2.431461736 Hartree
47	RY(10)O3 s(19.41%)p0.13(2.47%)d4.03(78.12%)	0.000000111	2.546606757 Hartree
48	RY(1)H4 s(100.00%)	0.004122370	0.630887434 Hartree
49	RY(1)H5 s(100.00%)	0.003086612	0.602687240 Hartree

Natural Bond Orbitals

Display Range		- / 49
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999996137	-10.329835868 Hartree
2	CR(1)O2	2	1.999997979	-19.154563090 Hartree
3	CR(1)O3	3	1.999997911	-19.211473685 Hartree
4	LP(1)O2	4	1.983280382	-0.572096616 Hartree
5	LP(2)O2	5	1.838543759	-0.271830658 Hartree
6	LP(1)O3	6	1.979618405	-0.555107684 Hartree
7	LP(2)O3	7	1.809196515	-0.344623122 Hartree
8	BD(1)C1-O2	8, 9	1.999350393	-0.395931645 Hartree
9	BD(2)C1-O2	10, 11	1.999240940	-0.932407081 Hartree
10	BD(1)C1-O3	12, 13	1.997080481	-0.840272440 Hartree
11	BD(1)C1-H5	14, 15	1.982957682	-0.552355719 Hartree
12	BD(1)O3-H4	16, 17	1.988558258	-0.715461306 Hartree
13	BD*(1)C1-O2		0.187074329	-0.005460521 Hartree
14	BD*(2)C1-O2		0.015975050	0.613678614 Hartree
15	BD*(1)C1-O3		0.096778138	0.353425133 Hartree
16	BD*(1)C1-H5		0.059559497	0.405220749 Hartree
17	BD*(1)O3-H4		0.018103924	0.377429284 Hartree
18	RY(1)C1	18	0.017325528	0.672410356 Hartree
19	RY(2)C1	19	0.008246669	1.557154613 Hartree
20	RY(3)C1	20	0.003285011	2.096277451 Hartree
21	RY(4)C1	21	0.002009874	2.257923781 Hartree
22	RY(5)C1	22	0.000537626	2.473245226 Hartree
23	RY(6)C1	23	0.000000207	1.555852992 Hartree
24	RY(7)C1	24	0.000000037	1.770740537 Hartree
25	RY(8)C1	25	0.000000000	1.818816086 Hartree
26	RY(9)C1	26	0.000000000	0.511287613 Hartree
27	RY(10)C1	27	0.000000823	2.450537674 Hartree
28	RY(1)O2	28	0.002289684	1.181426819 Hartree
29	RY(2)O2	29	0.000444145	1.007201781 Hartree
30	RY(3)O2	30	0.000191975	1.398857715 Hartree
31	RY(4)O2	31	0.000105554	2.583341183 Hartree
32	RY(5)O2	32	0.000007040	2.331592978 Hartree
33	RY(6)O2	33	0.000000365	1.878091411 Hartree
34	RY(7)O2	34	0.000000000	1.983912842 Hartree
35	RY(8)O2	35	0.000000000	1.784632037 Hartree
36	RY(9)O2	36	0.000000028	2.559196291 Hartree
37	RY(10)O2	37	0.000000000	1.966460596 Hartree
38	RY(1)O3	38	0.001677477	1.537107659 Hartree
39	RY(2)O3	39	0.000649607	0.962099727 Hartree
40	RY(3)O3	40	0.000628738	1.332353279 Hartree
41	RY(4)O3	41	0.000067256	1.162573862 Hartree
42	RY(5)O3	42	0.000013120	2.799738041 Hartree
43	RY(6)O3	43	0.000000002	2.131244807 Hartree
44	RY(7)O3	44	0.000000000	1.788277024 Hartree
45	RY(8)O3	45	0.000000000	1.760171784 Hartree
46	RY(9)O3	46	0.000000360	2.431461736 Hartree
47	RY(10)O3	47	0.000000111	2.546606757 Hartree
48	RY(1)H4	48	0.004122370	0.630887434 Hartree
49	RY(1)H5	49	0.003086612	0.602687240 Hartree

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