WebMO Job Summary

Quantity	Value
Route	#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	H3O(1+)
Symmetry	C3
Basis	CC-pVTZ
RM062X Energy	-76.7014731816 Hartree
Dipole Moment	1.3972 Debye
Server	batch (98411)
CPU time	21.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	332.8792160	11.10365544953
b	332.8792160	11.10365544953
c	187.5123078	6.25473732898

Atom	Symbol	Charge
1	O	-0.081219
2	H	0.360355
3	H	0.360432
4	H	0.360432

Display Range		- / 72
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.05500 Hartree
2	-	2	-1.57435 Hartree
3	-	2	-1.01866 Hartree
4	-	2	-1.01863 Hartree
5	-	2	-0.83198 Hartree
6	-	0	-0.23105 Hartree
7	-	0	-0.13971 Hartree
8	-	0	-0.13970 Hartree
9	-	0	0.08131 Hartree
10	-	0	0.08135 Hartree
11	-	0	0.14450 Hartree
12	-	0	0.23033 Hartree
13	-	0	0.32086 Hartree
14	-	0	0.32086 Hartree
15	-	0	0.33164 Hartree
16	-	0	0.33165 Hartree
17	-	0	0.52796 Hartree
18	-	0	0.66276 Hartree
19	-	0	0.79260 Hartree
20	-	0	0.79262 Hartree
21	-	0	0.87017 Hartree
22	-	0	1.01764 Hartree
23	-	0	1.02760 Hartree
24	-	0	1.02761 Hartree
25	-	0	1.48181 Hartree
26	-	0	1.48202 Hartree
27	-	0	1.60057 Hartree
28	-	0	1.60062 Hartree
29	-	0	1.70215 Hartree
30	-	0	1.88559 Hartree
31	-	0	2.18795 Hartree
32	-	0	2.18842 Hartree
33	-	0	2.83583 Hartree
34	-	0	2.83622 Hartree
35	-	0	2.90646 Hartree
36	-	0	2.91986 Hartree
37	-	0	2.92008 Hartree
38	-	0	2.93280 Hartree
39	-	0	3.04609 Hartree
40	-	0	3.29339 Hartree
41	-	0	3.30308 Hartree
42	-	0	3.30330 Hartree
43	-	0	3.35432 Hartree
44	-	0	3.35440 Hartree
45	-	0	3.44871 Hartree
46	-	0	3.55719 Hartree
47	-	0	3.55767 Hartree
48	-	0	3.70792 Hartree
49	-	0	3.73415 Hartree
50	-	0	3.73419 Hartree
51	-	0	3.89997 Hartree
52	-	0	4.16369 Hartree
53	-	0	4.16379 Hartree
54	-	0	4.27761 Hartree
55	-	0	4.45064 Hartree
56	-	0	4.51774 Hartree
57	-	0	4.51853 Hartree
58	-	0	5.22323 Hartree
59	-	0	5.22323 Hartree
60	-	0	5.91804 Hartree
61	-	0	6.12673 Hartree
62	-	0	6.12678 Hartree
63	-	0	6.17054 Hartree
64	-	0	6.33576 Hartree
65	-	0	6.33577 Hartree
66	-	0	6.46909 Hartree
67	-	0	6.71332 Hartree
68	-	0	6.79722 Hartree
69	-	0	6.79798 Hartree
70	-	0	7.21374 Hartree
71	-	0	7.21410 Hartree
72	-	0	13.11099 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	O	-0.76196
2	H	0.58729
3	H	0.58734
4	H	0.58734

Display Range		- / 72
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1S)	1.999809808	-19.840231101 Hartree
2	O1 Val(2S)	1.655948960	-1.448259334 Hartree
3	O1 Ryd(3S)	0.001202969	0.760263833 Hartree
4	O1 Ryd(4S)	0.000000000	9.143917449 Hartree
5	O1 Val(2p)	1.579917299	-0.775182233 Hartree
6	O1 Ryd(3p)	0.000316430	0.388528472 Hartree
7	O1 Ryd(4p)	0.000000128	4.219855759 Hartree
8	O1 Val(2p)	1.579854013	-0.775161501 Hartree
9	O1 Ryd(3p)	0.000315321	0.388491501 Hartree
10	O1 Ryd(4p)	0.000000129	4.219846639 Hartree
11	O1 Val(2p)	1.938258242	-0.808870603 Hartree
12	O1 Ryd(3p)	0.001062066	0.325672269 Hartree
13	O1 Ryd(4p)	0.000037907	3.707402936 Hartree
14	O1 Ryd(3d)	0.000245801	3.023720291 Hartree
15	O1 Ryd(4d)	0.000076007	6.267027939 Hartree
16	O1 Ryd(3d)	0.001294199	2.351861409 Hartree
17	O1 Ryd(4d)	0.000002320	5.999325863 Hartree
18	O1 Ryd(3d)	0.001293430	2.351916224 Hartree
19	O1 Ryd(4d)	0.000002284	5.999432654 Hartree
20	O1 Ryd(3d)	0.000245375	3.023992067 Hartree
21	O1 Ryd(4d)	0.000076094	6.267039175 Hartree
22	O1 Ryd(3d)	0.001412940	2.343372436 Hartree
23	O1 Ryd(4d)	0.000031137	6.040322149 Hartree
24	O1 Ryd(4f)	0.000312436	5.368388922 Hartree
25	O1 Ryd(4f)	0.000096270	5.394806046 Hartree
26	O1 Ryd(4f)	0.000096405	5.394822236 Hartree
27	O1 Ryd(4f)	0.000003236	5.591870734 Hartree
28	O1 Ryd(4f)	0.000003172	5.591996594 Hartree
29	O1 Ryd(4f)	0.000000000	5.934000805 Hartree
30	O1 Ryd(4f)	0.000049583	6.073093289 Hartree
31	H2 Val(1S)	0.410246601	-0.158205402 Hartree
32	H2 Ryd(3S)	0.000537901	1.704140614 Hartree
33	H2 Ryd(2S)	0.000067175	0.217988832 Hartree
34	H2 Ryd(2p)	0.000216110	2.055378530 Hartree
35	H2 Ryd(3p)	0.000013673	2.532103084 Hartree
36	H2 Ryd(3p)	0.000361443	3.728816436 Hartree
37	H2 Ryd(2p)	0.000168621	2.907697889 Hartree
38	H2 Ryd(2p)	0.000845654	2.172650471 Hartree
39	H2 Ryd(3p)	0.000130063	2.460110647 Hartree
40	H2 Ryd(3d)	0.000016722	3.658049866 Hartree
41	H2 Ryd(3d)	0.000048069	3.050838161 Hartree
42	H2 Ryd(3d)	0.000036312	3.732086534 Hartree
43	H2 Ryd(3d)	0.000016444	3.820160416 Hartree
44	H2 Ryd(3d)	0.000005451	3.343120362 Hartree
45	H3 Val(1S)	0.410198314	-0.158022565 Hartree
46	H3 Ryd(3S)	0.000537788	1.703792109 Hartree
47	H3 Ryd(2S)	0.000066997	0.218215898 Hartree
48	H3 Ryd(3p)	0.000326632	3.310833226 Hartree
49	H3 Ryd(2p)	0.000130862	2.811821099 Hartree
50	H3 Ryd(2p)	0.000251734	2.474932527 Hartree
51	H3 Ryd(3p)	0.000052231	2.625141920 Hartree
52	H3 Ryd(2p)	0.000845856	2.173753015 Hartree
53	H3 Ryd(3p)	0.000129475	2.458969857 Hartree
54	H3 Ryd(3d)	0.000016471	3.779674217 Hartree
55	H3 Ryd(3d)	0.000039379	3.561927351 Hartree
56	H3 Ryd(3d)	0.000045136	3.221056131 Hartree
57	H3 Ryd(3d)	0.000016599	3.698566770 Hartree
58	H3 Ryd(3d)	0.000005426	3.343053184 Hartree
59	H4 Val(1S)	0.410198314	-0.158022565 Hartree
60	H4 Ryd(3S)	0.000537788	1.703792109 Hartree
61	H4 Ryd(2S)	0.000066997	0.218215898 Hartree
62	H4 Ryd(3p)	0.000326632	3.310833227 Hartree
63	H4 Ryd(2p)	0.000130862	2.811821099 Hartree
64	H4 Ryd(2p)	0.000251734	2.474932527 Hartree
65	H4 Ryd(3p)	0.000052231	2.625141920 Hartree
66	H4 Ryd(2p)	0.000845856	2.173753015 Hartree
67	H4 Ryd(3p)	0.000129475	2.458969857 Hartree
68	H4 Ryd(3d)	0.000016471	3.779674217 Hartree
69	H4 Ryd(3d)	0.000039379	3.561927351 Hartree
70	H4 Ryd(3d)	0.000045136	3.221056131 Hartree
71	H4 Ryd(3d)	0.000016599	3.698566770 Hartree
72	H4 Ryd(3d)	0.000005426	3.343053184 Hartree

Display Range		- / 72
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)O1(H2) 1s(28.65%)p2.49(71.27%)d0.00(0.07%)	1.588337175	-0.967097024 Hartree
2	BD(1)H2(O1)	0.410851601	-0.151337189 Hartree
3	BD(1)O1(H3) 1s(28.65%)p2.49(71.27%)d0.00(0.07%)	1.588385754	-0.967070888 Hartree
4	BD(1)H3(O1)	0.410804570	-0.151148208 Hartree
5	BD(1)O1(H4) 1s(28.65%)p2.49(71.27%)d0.00(0.07%)	1.588385754	-0.967070888 Hartree
6	BD(1)H4(O1)	0.410804570	-0.151148208 Hartree
7	CR(1)O1 s(100.00%)	1.999809781	-19.840598458 Hartree
8	LP(1)O1 s(14.06%)p6.11(85.87%)d0.00(0.06%)	1.997034730	-0.898389774 Hartree
9	RY*(1)O1 s(99.94%)p0.00(0.06%)d0.00(0.00%)	0.000000000	0.761470877 Hartree
10	RY*(2)O1 s(100.00%)	0.000000000	9.143917449 Hartree
11	RY*(3)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.386802661 Hartree
12	RY*(4)O1 s(0.00%)p1.00(100.00%)	0.000000000	4.219847598 Hartree
13	RY*(5)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.386768953 Hartree
14	RY*(6)O1 s(0.00%)p1.00(100.00%)	0.000000000	4.219838451 Hartree
15	RY*(7)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.326448209 Hartree
16	RY*(8)O1 s(0.00%)p1.00(100.00%)	0.000002579	3.707486687 Hartree
17	RY*(9)O1 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000000	3.021882722 Hartree
18	RY*(10)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.266899377 Hartree
19	RY*(11)O1 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000000	2.350886793 Hartree
20	RY*(12)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	5.999281256 Hartree
21	RY*(13)O1 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000000	2.350795748 Hartree
22	RY*(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	5.999391435 Hartree
23	RY*(15)O1 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000000	3.022300341 Hartree
24	RY*(16)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.266909047 Hartree
25	RY*(17)O1 s(0.04%)p0.88(0.03%)d99.99(99.93%)	0.000007561	2.343181122 Hartree
26	RY*(18)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000080	6.040169803 Hartree
27	RY*(19)O1 s(0.00%)p1.00(0.02%)d0.00(0.00%)	0.000000111	5.368472348 Hartree
28	RY*(20)O1 s(0.00%)p0.00(0.01%)d0.00(0.00%)	0.000000000	5.394948582 Hartree
29	RY*(21)O1 s(0.00%)p0.00(0.01%)d0.00(0.00%)	0.000000000	5.394964355 Hartree
30	RY*(22)O1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	5.591893292 Hartree
31	RY*(23)O1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	5.592019074 Hartree
32	RY*(24)O1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	5.934000803 Hartree
33	RY*(25)O1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000437	6.072912970 Hartree
34	RY*(1)H2 s(12.70%)p6.82(86.58%)d0.06(0.71%)	0.000992940	1.657359031 Hartree
35	RY*(2)H2 s(84.78%)p0.13(10.75%)d0.05(4.47%)	0.000562968	1.924274678 Hartree
36	RY*(3)H2 s(0.00%)p1.00(78.00%)d0.28(22.00%)	0.000294574	1.475582085 Hartree
37	RY*(4)H2 s(0.00%)p1.00(100.00%)	0.000000000	3.098540287 Hartree
38	RY*(5)H2 s(1.90%)p51.54(98.08%)d0.01(0.01%)	0.000000004	3.550682825 Hartree
39	RY*(6)H2 s(0.10%)p99.99(99.89%)d0.05(0.01%)	0.000000924	2.951640991 Hartree
40	RY*(7)H2 s(92.48%)p0.08(7.45%)d0.00(0.07%)	0.000001806	0.311912435 Hartree
41	RY*(8)H2 s(3.92%)p24.53(96.08%)d0.00(0.00%)	0.000001774	2.757759102 Hartree
42	RY*(9)H2 s(0.00%)p1.00(6.78%)d13.74(93.22%)	0.000000000	3.833238458 Hartree
43	RY*(10)H2 s(0.00%)p1.00(15.21%)d5.57(84.79%)	0.000000000	2.889008811 Hartree
44	RY*(11)H2 s(3.16%)p0.18(0.58%)d30.47(96.26%)	0.000003382	3.777830975 Hartree
45	RY*(12)H2 s(0.78%)p0.49(0.38%)d99.99(98.84%)	0.000000222	3.823953568 Hartree
46	RY*(13)H2 s(0.32%)p0.20(0.06%)d99.99(99.62%)	0.000000044	3.324490381 Hartree
47	RY*(1)H3 s(12.79%)p6.76(86.49%)d0.06(0.72%)	0.000993752	1.657396411 Hartree
48	RY*(2)H3 s(84.67%)p0.13(10.84%)d0.05(4.49%)	0.000562222	1.924906337 Hartree
49	RY*(3)H3 s(0.00%)p1.00(77.99%)d0.28(22.01%)	0.000294184	1.475233601 Hartree
50	RY*(4)H3 s(0.08%)p99.99(99.66%)d3.33(0.26%)	0.000000700	2.962859454 Hartree
51	RY*(5)H3 s(92.49%)p0.08(7.43%)d0.00(0.07%)	0.000001815	0.311712371 Hartree
52	RY*(6)H3 s(0.02%)p99.99(99.98%)d0.01(0.00%)	0.000000226	3.065341883 Hartree
53	RY*(7)H3 s(1.88%)p52.17(98.09%)d0.01(0.03%)	0.000000003	3.549915001 Hartree
54	RY*(8)H3 s(3.92%)p24.52(96.08%)d0.00(0.00%)	0.000001772	2.756138654 Hartree
55	RY*(9)H3 s(0.61%)p3.47(2.10%)d99.99(97.30%)	0.000000191	3.832959917 Hartree
56	RY*(10)H3 s(2.21%)p2.33(5.15%)d41.93(92.64%)	0.000002448	3.564302943 Hartree
57	RY*(11)H3 s(0.96%)p12.96(12.38%)d90.72(86.67%)	0.000000922	3.164113252 Hartree
58	RY*(12)H3 s(0.21%)p17.55(3.60%)d99.99(96.19%)	0.000000050	3.784244768 Hartree
59	RY*(13)H3 s(0.32%)p0.19(0.06%)d99.99(99.62%)	0.000000044	3.325738356 Hartree
60	RY*(1)H4 s(12.79%)p6.76(86.49%)d0.06(0.72%)	0.000993752	1.657396411 Hartree
61	RY*(2)H4 s(84.67%)p0.13(10.84%)d0.05(4.49%)	0.000562222	1.924906337 Hartree
62	RY*(3)H4 s(0.00%)p1.00(77.99%)d0.28(22.01%)	0.000294184	1.475233601 Hartree
63	RY*(4)H4 s(0.08%)p99.99(99.66%)d3.33(0.26%)	0.000000700	2.962859454 Hartree
64	RY*(5)H4 s(92.49%)p0.08(7.43%)d0.00(0.07%)	0.000001815	0.311712371 Hartree
65	RY*(6)H4 s(0.02%)p99.99(99.98%)d0.01(0.00%)	0.000000226	3.065341883 Hartree
66	RY*(7)H4 s(1.88%)p52.17(98.09%)d0.01(0.03%)	0.000000003	3.549915001 Hartree
67	RY*(8)H4 s(3.92%)p24.52(96.08%)d0.00(0.00%)	0.000001772	2.756138654 Hartree
68	RY*(9)H4 s(0.61%)p3.47(2.10%)d99.99(97.30%)	0.000000191	3.832959917 Hartree
69	RY*(10)H4 s(2.21%)p2.33(5.15%)d41.93(92.64%)	0.000002448	3.564302943 Hartree
70	RY*(11)H4 s(0.96%)p12.96(12.38%)d90.72(86.67%)	0.000000922	3.164113252 Hartree
71	RY*(12)H4 s(0.21%)p17.55(3.60%)d99.99(96.19%)	0.000000050	3.784244768 Hartree
72	RY*(13)H4 s(0.32%)p0.19(0.06%)d99.99(99.62%)	0.000000044	3.325738356 Hartree

Display Range		- / 72
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)O1-H2	59, 60	1.999122799	-1.249563221 Hartree
2	BD(1)O1-H3	61, 62	1.999124599	-1.249539550 Hartree
3	BD(1)O1-H4	63, 64	1.999124600	-1.249539551 Hartree
4	CR(1)O1	65	1.999809781	-19.840598458 Hartree
5	LP(1)O1	66	1.997034730	-0.898389774 Hartree
6	RY*(1)O1	67	0.000000000	0.761470877 Hartree
7	RY*(2)O1	68	0.000000000	9.143917449 Hartree
8	RY*(3)O1	69	0.000000000	0.386802661 Hartree
9	RY*(4)O1	70	0.000000000	4.219847598 Hartree
10	RY*(5)O1	71	0.000000000	0.386768953 Hartree
11	RY*(6)O1	72	0.000000000	4.219838451 Hartree
12	RY*(7)O1	73	0.000000000	0.326448209 Hartree
13	RY*(8)O1	74	0.000002579	3.707486687 Hartree
14	RY*(9)O1	75	0.000000000	3.021882722 Hartree
15	RY*(10)O1	76	0.000000000	6.266899377 Hartree
16	RY*(11)O1	77	0.000000000	2.350886793 Hartree
17	RY*(12)O1	78	0.000000000	5.999281256 Hartree
18	RY*(13)O1	79	0.000000000	2.350795748 Hartree
19	RY*(14)O1	80	0.000000000	5.999391435 Hartree
20	RY*(15)O1	81	0.000000000	3.022300341 Hartree
21	RY*(16)O1	82	0.000000000	6.266909047 Hartree
22	RY*(17)O1	83	0.000007561	2.343181122 Hartree
23	RY*(18)O1	84	0.000000080	6.040169803 Hartree
24	RY*(19)O1	85	0.000000111	5.368472348 Hartree
25	RY*(20)O1	86	0.000000000	5.394948582 Hartree
26	RY*(21)O1	87	0.000000000	5.394964355 Hartree
27	RY*(22)O1	88	0.000000000	5.591893292 Hartree
28	RY*(23)O1	89	0.000000000	5.592019074 Hartree
29	RY*(24)O1	90	0.000000000	5.934000803 Hartree
30	RY*(25)O1	91	0.000000437	6.072912970 Hartree
31	RY*(1)H2	92	0.000992940	1.657359031 Hartree
32	RY*(2)H2	93	0.000562968	1.924274678 Hartree
33	RY*(3)H2	94	0.000294574	1.475582085 Hartree
34	RY*(4)H2	95	0.000000000	3.098540287 Hartree
35	RY*(5)H2	96	0.000000004	3.550682825 Hartree
36	RY*(6)H2	97	0.000000924	2.951640991 Hartree
37	RY*(7)H2	98	0.000001806	0.311912435 Hartree
38	RY*(8)H2	99	0.000001774	2.757759102 Hartree
39	RY*(9)H2	100	0.000000000	3.833238458 Hartree
40	RY*(10)H2	101	0.000000000	2.889008811 Hartree
41	RY*(11)H2	102	0.000003382	3.777830975 Hartree
42	RY*(12)H2	103	0.000000222	3.823953568 Hartree
43	RY*(13)H2	104	0.000000044	3.324490381 Hartree
44	RY*(1)H3	105	0.000993752	1.657396411 Hartree
45	RY*(2)H3	106	0.000562222	1.924906337 Hartree
46	RY*(3)H3	107	0.000294184	1.475233601 Hartree
47	RY*(4)H3	108	0.000000700	2.962859454 Hartree
48	RY*(5)H3	109	0.000001815	0.311712371 Hartree
49	RY*(6)H3	110	0.000000226	3.065341883 Hartree
50	RY*(7)H3	111	0.000000003	3.549915001 Hartree
51	RY*(8)H3	112	0.000001772	2.756138654 Hartree
52	RY*(9)H3	113	0.000000191	3.832959917 Hartree
53	RY*(10)H3	114	0.000002448	3.564302943 Hartree
54	RY*(11)H3	115	0.000000922	3.164113252 Hartree
55	RY*(12)H3	116	0.000000050	3.784244768 Hartree
56	RY*(13)H3	117	0.000000044	3.325738356 Hartree
57	RY*(1)H4	118	0.000993752	1.657396411 Hartree
58	RY*(2)H4	119	0.000562222	1.924906337 Hartree
59	RY*(3)H4	120	0.000294184	1.475233601 Hartree
60	RY*(4)H4	121	0.000000700	2.962859454 Hartree
61	RY*(5)H4	122	0.000001815	0.311712371 Hartree
62	RY*(6)H4	123	0.000000226	3.065341883 Hartree
63	RY*(7)H4	124	0.000000003	3.549915001 Hartree
64	RY*(8)H4	125	0.000001772	2.756138654 Hartree
65	RY*(9)H4	126	0.000000191	3.832959917 Hartree
66	RY*(10)H4	127	0.000002448	3.564302943 Hartree
67	RY*(11)H4	128	0.000000922	3.164113252 Hartree
68	RY*(12)H4	129	0.000000050	3.784244768 Hartree
69	RY*(13)H4	130	0.000000044	3.325738356 Hartree
70	BD*(1)O1-H2		0.000065976	0.131129009 Hartree
71	BD*(1)O1-H3		0.000065724	0.131320455 Hartree
72	BD*(1)O1-H4		0.000065724	0.131320455 Hartree

OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON