WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	H₂O₄S
Symmetry	C1
Basis	6-311+G(2d,p)
RHF Energy	-698.200156961 Hartree
MP2 Energy	-699.23518453318 Hartree
Dipole Moment	3.4801 Debye
Server	batch (126892)
CPU time	100.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	5.0072840	0.16702501569
b	4.9662822	0.16565734285
c	4.7589500	0.15874148508

Partial Charges

Atom	Symbol	Charge
1	S	1.608504
2	O	-0.503426
3	H	0.321627
4	O	-0.503426
5	H	0.321627
6	O	-0.622453
7	O	-0.622452

Molecular Orbitals

Display Range		- / 155
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-92.27765 Hartree
2	-	2	-20.66139 Hartree
3	-	2	-20.66137 Hartree
4	-	2	-20.59523 Hartree
5	-	2	-20.59521 Hartree
6	-	2	-9.24112 Hartree
7	-	2	-6.92788 Hartree
8	-	2	-6.92749 Hartree
9	-	2	-6.92693 Hartree
10	-	2	-1.57363 Hartree
11	-	2	-1.44063 Hartree
12	-	2	-1.41656 Hartree
13	-	2	-1.40211 Hartree
14	-	2	-0.93184 Hartree
15	-	2	-0.83630 Hartree
16	-	2	-0.75337 Hartree
17	-	2	-0.73853 Hartree
18	-	2	-0.70884 Hartree
19	-	2	-0.65057 Hartree
20	-	2	-0.63329 Hartree
21	-	2	-0.58201 Hartree
22	-	2	-0.57133 Hartree
23	-	2	-0.53553 Hartree
24	-	2	-0.53309 Hartree
25	-	2	-0.51377 Hartree
26	-	0	0.05364 Hartree
27	-	0	0.08227 Hartree
28	-	0	0.10181 Hartree
29	-	0	0.10383 Hartree
30	-	0	0.17657 Hartree
31	-	0	0.19759 Hartree
32	-	0	0.20992 Hartree
33	-	0	0.21424 Hartree
34	-	0	0.25122 Hartree
35	-	0	0.25323 Hartree
36	-	0	0.25334 Hartree
37	-	0	0.27139 Hartree
38	-	0	0.28843 Hartree
39	-	0	0.29054 Hartree
40	-	0	0.31618 Hartree
41	-	0	0.32343 Hartree
42	-	0	0.32534 Hartree
43	-	0	0.33046 Hartree
44	-	0	0.34748 Hartree
45	-	0	0.36409 Hartree
46	-	0	0.36489 Hartree
47	-	0	0.37302 Hartree
48	-	0	0.38702 Hartree
49	-	0	0.41789 Hartree
50	-	0	0.45078 Hartree
51	-	0	0.47028 Hartree
52	-	0	0.48408 Hartree
53	-	0	0.49881 Hartree
54	-	0	0.51087 Hartree
55	-	0	0.60069 Hartree
56	-	0	0.64367 Hartree
57	-	0	0.69207 Hartree
58	-	0	0.73724 Hartree
59	-	0	0.88437 Hartree
60	-	0	0.95239 Hartree
61	-	0	1.00216 Hartree
62	-	0	1.01251 Hartree
63	-	0	1.12467 Hartree
64	-	0	1.14211 Hartree
65	-	0	1.17540 Hartree
66	-	0	1.19518 Hartree
67	-	0	1.24402 Hartree
68	-	0	1.30998 Hartree
69	-	0	1.31099 Hartree
70	-	0	1.33497 Hartree
71	-	0	1.35097 Hartree
72	-	0	1.39109 Hartree
73	-	0	1.40150 Hartree
74	-	0	1.40644 Hartree
75	-	0	1.41223 Hartree
76	-	0	1.49015 Hartree
77	-	0	1.52913 Hartree
78	-	0	1.55894 Hartree
79	-	0	1.66358 Hartree
80	-	0	1.69153 Hartree
81	-	0	1.69224 Hartree
82	-	0	1.70487 Hartree
83	-	0	1.73187 Hartree
84	-	0	1.74458 Hartree
85	-	0	1.74471 Hartree
86	-	0	1.79058 Hartree
87	-	0	1.88114 Hartree
88	-	0	1.90224 Hartree
89	-	0	1.91534 Hartree
90	-	0	1.98519 Hartree
91	-	0	2.01105 Hartree
92	-	0	2.03279 Hartree
93	-	0	2.14117 Hartree
94	-	0	2.15373 Hartree
95	-	0	2.17377 Hartree
96	-	0	2.21768 Hartree
97	-	0	2.25474 Hartree
98	-	0	2.30139 Hartree
99	-	0	2.33853 Hartree
100	-	0	2.43165 Hartree
101	-	0	2.49032 Hartree
102	-	0	2.53055 Hartree
103	-	0	2.61374 Hartree
104	-	0	2.63891 Hartree
105	-	0	2.65504 Hartree
106	-	0	2.78577 Hartree
107	-	0	2.84505 Hartree
108	-	0	2.89337 Hartree
109	-	0	2.97134 Hartree
110	-	0	3.00955 Hartree
111	-	0	3.12818 Hartree
112	-	0	3.17628 Hartree
113	-	0	3.27989 Hartree
114	-	0	3.30425 Hartree
115	-	0	5.42315 Hartree
116	-	0	5.47716 Hartree
117	-	0	5.49226 Hartree
118	-	0	5.52346 Hartree
119	-	0	5.53106 Hartree
120	-	0	5.54385 Hartree
121	-	0	5.54692 Hartree
122	-	0	5.64040 Hartree
123	-	0	5.75978 Hartree
124	-	0	5.88171 Hartree
125	-	0	6.06723 Hartree
126	-	0	6.08567 Hartree
127	-	0	7.22518 Hartree
128	-	0	7.24252 Hartree
129	-	0	7.26338 Hartree
130	-	0	7.26638 Hartree
131	-	0	7.28420 Hartree
132	-	0	7.29237 Hartree
133	-	0	7.34820 Hartree
134	-	0	7.37481 Hartree
135	-	0	7.39202 Hartree
136	-	0	7.44983 Hartree
137	-	0	7.45284 Hartree
138	-	0	7.48519 Hartree
139	-	0	7.50131 Hartree
140	-	0	7.56967 Hartree
141	-	0	7.65846 Hartree
142	-	0	7.70753 Hartree
143	-	0	7.77158 Hartree
144	-	0	7.77247 Hartree
145	-	0	7.85645 Hartree
146	-	0	7.89920 Hartree
147	-	0	8.93386 Hartree
148	-	0	18.43457 Hartree
149	-	0	18.44736 Hartree
150	-	0	18.60237 Hartree
151	-	0	51.54759 Hartree
152	-	0	51.54870 Hartree
153	-	0	51.55464 Hartree
154	-	0	51.62737 Hartree
155	-	0	192.71418 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	S	2.77168
2	O	-0.91041
3	H	0.51830
4	O	-0.91041
5	H	0.51830
6	O	-0.99373
7	O	-0.99373

Natural Atomic Orbitals

Display Range		- / 155
Orbital	Description	Occupancy	Energy	Actions
1		1.999999993	********** Hartree
2		1.999992872	********** Hartree
3		0.906485584	********** Hartree
4		0.002379045	********** Hartree
5		0.000088630	********** Hartree
6		0.000027720	********** Hartree
7		0.000000092	********** Hartree
8		1.999998577	********** Hartree
9		0.708894958	********** Hartree
10		0.006945210	********** Hartree
11		0.000155603	********** Hartree
12		0.000038974	********** Hartree
13		0.000012947	********** Hartree
14		1.999998065	********** Hartree
15		0.687519594	********** Hartree
16		0.014778752	********** Hartree
17		0.000157072	********** Hartree
18		0.000140187	********** Hartree
19		0.000007209	********** Hartree
20		1.999997680	********** Hartree
21		0.703718203	********** Hartree
22		0.008334112	********** Hartree
23		0.000092538	********** Hartree
24		0.000007568	********** Hartree
25		0.000007060	********** Hartree
26		0.037598027	********** Hartree
27		0.000283462	********** Hartree
28		0.043896800	********** Hartree
29		0.000181726	********** Hartree
30		0.035966206	********** Hartree
31		0.000437706	********** Hartree
32		0.039124733	********** Hartree
33		0.000189766	********** Hartree
34		0.030474858	********** Hartree
35		0.000388427	********** Hartree
36		1.999997436	********** Hartree
37		1.767758296	********** Hartree
38		0.001000941	********** Hartree
39		0.000180218	********** Hartree
40		0.000000696	********** Hartree
41		1.627036374	********** Hartree
42		0.001200350	********** Hartree
43		0.000194897	********** Hartree
44		0.000011640	********** Hartree
45		1.729720046	********** Hartree
46		0.000830472	********** Hartree
47		0.000366219	********** Hartree
48		0.000010246	********** Hartree
49		1.753954933	********** Hartree
50		0.000836673	********** Hartree
51		0.000222494	********** Hartree
52		0.000019360	********** Hartree
53		0.009010097	********** Hartree
54		0.000013032	********** Hartree
55		0.004413744	********** Hartree
56		0.000017551	********** Hartree
57		0.006209119	********** Hartree
58		0.000010378	********** Hartree
59		0.003771974	********** Hartree
60		0.000003821	********** Hartree
61		0.003611381	********** Hartree
62		0.000005654	********** Hartree
63		0.479225107	********** Hartree
64		0.000515088	********** Hartree
65		0.000228476	********** Hartree
66		0.000666596	********** Hartree
67		0.000555965	********** Hartree
68		0.000510387	********** Hartree
69		1.999997436	********** Hartree
70		1.767758186	********** Hartree
71		0.001000945	********** Hartree
72		0.000180220	********** Hartree
73		0.000000696	********** Hartree
74		1.627037996	********** Hartree
75		0.001200347	********** Hartree
76		0.000194897	********** Hartree
77		0.000011640	********** Hartree
78		1.729720782	********** Hartree
79		0.000830473	********** Hartree
80		0.000366217	********** Hartree
81		0.000010246	********** Hartree
82		1.753952626	********** Hartree
83		0.000836674	********** Hartree
84		0.000222497	********** Hartree
85		0.000019360	********** Hartree
86		0.009009983	********** Hartree
87		0.000013032	********** Hartree
88		0.004413871	********** Hartree
89		0.000017551	********** Hartree
90		0.006209028	********** Hartree
91		0.000010378	********** Hartree
92		0.003771984	********** Hartree
93		0.000003821	********** Hartree
94		0.003611509	********** Hartree
95		0.000005655	********** Hartree
96		0.479224951	********** Hartree
97		0.000515087	********** Hartree
98		0.000228477	********** Hartree
99		0.000666596	********** Hartree
100		0.000555971	********** Hartree
101		0.000510380	********** Hartree
102		1.999997464	********** Hartree
103		1.811639095	********** Hartree
104		0.000846008	********** Hartree
105		0.000135388	********** Hartree
106		0.000011285	********** Hartree
107		1.753983229	********** Hartree
108		0.000652882	********** Hartree
109		0.000182706	********** Hartree
110		0.000020494	********** Hartree
111		1.631107198	********** Hartree
112		0.000628857	********** Hartree
113		0.000219294	********** Hartree
114		0.000038884	********** Hartree
115		1.749255187	********** Hartree
116		0.000717043	********** Hartree
117		0.000175147	********** Hartree
118		0.000010796	********** Hartree
119		0.010515796	********** Hartree
120		0.000009275	********** Hartree
121		0.005648039	********** Hartree
122		0.000013430	********** Hartree
123		0.011457728	********** Hartree
124		0.000013980	********** Hartree
125		0.009360928	********** Hartree
126		0.000010912	********** Hartree
127		0.007073975	********** Hartree
128		0.000005435	********** Hartree
129		1.999997464	********** Hartree
130		1.811639157	********** Hartree
131		0.000846009	********** Hartree
132		0.000135389	********** Hartree
133		0.000011285	********** Hartree
134		1.753983654	********** Hartree
135		0.000652881	********** Hartree
136		0.000182706	********** Hartree
137		0.000020494	********** Hartree
138		1.631103465	********** Hartree
139		0.000628852	********** Hartree
140		0.000219296	********** Hartree
141		0.000038885	********** Hartree
142		1.749258423	********** Hartree
143		0.000717047	********** Hartree
144		0.000175146	********** Hartree
145		0.000010796	********** Hartree
146		0.010515952	********** Hartree
147		0.000009275	********** Hartree
148		0.005647848	********** Hartree
149		0.000013430	********** Hartree
150		0.011457692	********** Hartree
151		0.000013980	********** Hartree
152		0.009361088	********** Hartree
153		0.000010913	********** Hartree
154		0.007073856	********** Hartree
155		0.000005435	********** Hartree

Natural Hybrid Orbitals

Display Range		- / 155
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)S1 s(100.00%)	1.999999993	********** Hartree
2	CR(2)S1 s(100.00%)	1.999992872	********** Hartree
3	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999998577	********** Hartree
4	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999998065	********** Hartree
5	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999997680	********** Hartree
6	CR(1)O2 s(100.00%)	1.999997436	********** Hartree
7	CR(1)O4 s(100.00%)	1.999997436	********** Hartree
8	CR(1)O6 s(100.00%)	1.999997464	********** Hartree
9	CR(1)O7 s(100.00%)	1.999997464	********** Hartree
10	LP(1)O2 s(54.29%)p0.84(45.58%)d0.00(0.13%)	1.982655042	********** Hartree
11	LP(2)O2 s(0.12%)p99.99(99.63%)d2.24(0.26%)	1.949848365	********** Hartree
12	LP(1)O4 s(54.29%)p0.84(45.58%)d0.00(0.13%)	1.982654997	********** Hartree
13	LP(2)O4 s(0.12%)p99.99(99.63%)d2.24(0.26%)	1.949848194	********** Hartree
14	LP(1)O6 s(72.79%)p0.37(27.12%)d0.00(0.10%)	1.984758926	********** Hartree
15	LP(2)O6 s(0.01%)p99.99(99.35%)d46.06(0.64%)	1.826206040	********** Hartree
16	LP(3)O6 s(0.03%)p99.99(99.35%)d21.16(0.62%)	1.824944990	********** Hartree
17	LP(1)O7 s(72.79%)p0.37(27.12%)d0.00(0.10%)	1.984758931	********** Hartree
18	LP(2)O7 s(0.01%)p99.99(99.35%)d46.05(0.64%)	1.826206123	********** Hartree
19	LP(3)O7 s(0.03%)p99.99(99.35%)d21.16(0.62%)	1.824944989	********** Hartree
20	BD(1)S1(O2) 1s(20.32%)p3.74(76.08%)d0.18(3.59%)	0.739486528	********** Hartree
21	BD(1)O2(S1) 2s(21.22%)p3.68(78.07%)d0.03(0.72%)	1.460850945	********** Hartree
22	BD(1)S1(O4) 1s(20.32%)p3.74(76.08%)d0.18(3.59%)	0.739486179	********** Hartree
23	BD(1)O4(S1) 4s(21.22%)p3.68(78.07%)d0.03(0.72%)	1.460851036	********** Hartree
24	BD(1)S1(O6) 1s(29.67%)p2.30(68.11%)d0.07(2.22%)	0.746336658	********** Hartree
25	BD(1)O6(S1) 6s(27.08%)p2.64(71.63%)d0.05(1.28%)	1.354614207	********** Hartree
26	BD(1)S1(O7) 1s(29.67%)p2.30(68.11%)d0.07(2.22%)	0.746336797	********** Hartree
27	BD(1)O7(S1) 7s(27.08%)p2.64(71.63%)d0.05(1.28%)	1.354614080	********** Hartree
28	BD(1)O2(H3) 2s(24.28%)p3.10(75.21%)d0.02(0.51%)	1.513445601	********** Hartree
29	BD(1)H3(O2) 3s(99.84%)p0.00(0.16%)	0.479994176	********** Hartree
30	BD(1)O4(H5) 4s(24.28%)p3.10(75.21%)d0.02(0.51%)	1.513445724	********** Hartree
31	BD(1)H5(O4) 5s(99.84%)p0.00(0.16%)	0.479994020	********** Hartree
32	RY(1)S1 s(1.21%)p10.98(13.24%)d70.97(85.55%)	0.072491904	********** Hartree
33	RY(2)S1 s(0.00%)p1.00(15.13%)d5.61(84.87%)	0.070060528	********** Hartree
34	RY(3)S1 s(0.00%)p1.00(23.16%)d3.32(76.84%)	0.043498527	********** Hartree
35	RY(4)S1 s(0.17%)p0.12(0.02%)d99.99(99.81%)	0.037387809	********** Hartree
36	RY(5)S1 s(0.08%)p49.18(4.06%)d99.99(95.85%)	0.019268439	********** Hartree
37	RY(6)S1 s(0.00%)p1.00(77.32%)d0.29(22.68%)	0.007768344	********** Hartree
38	RY(7)S1 s(27.56%)p2.16(59.66%)d0.46(12.79%)	0.003585037	********** Hartree
39	RY(8)S1 s(0.00%)p1.00(90.77%)d0.10(9.23%)	0.001565258	********** Hartree
40	RY(9)S1 s(70.87%)p0.40(28.02%)d0.02(1.11%)	0.000789350	********** Hartree
41	RY(10)S1 s(0.00%)p1.00(95.35%)d0.05(4.65%)	0.000148577	********** Hartree
42	RY(11)S1 s(0.00%)p1.00(84.06%)d0.19(15.94%)	0.000085510	********** Hartree
43	RY(12)S1 s(12.84%)p1.59(20.47%)d5.19(66.69%)	0.000035421	********** Hartree
44	RY(13)S1 s(91.25%)p0.02(1.60%)d0.08(7.15%)	0.000000000	********** Hartree
45	RY(14)S1 s(2.51%)p36.21(91.02%)d2.57(6.47%)	0.000000000	********** Hartree
46	RY(15)S1 s(0.83%)p99.99(96.83%)d2.81(2.34%)	0.000000001	********** Hartree
47	RY(16)S1 s(5.46%)p8.61(46.95%)d8.72(47.59%)	0.000000019	********** Hartree
48	RY(17)S1 s(1.18%)p80.76(95.44%)d2.86(3.38%)	0.000000000	********** Hartree
49	RY(18)S1 s(3.89%)p8.91(34.69%)d15.77(61.42%)	0.000000334	********** Hartree
50	RY(19)S1 s(0.00%)p1.00(89.41%)d0.12(10.59%)	0.000000006	********** Hartree
51	RY(20)S1 s(0.00%)p1.00(19.90%)d4.02(80.10%)	0.000000468	********** Hartree
52	RY(21)S1 s(98.88%)p0.00(0.18%)d0.01(0.94%)	0.000000000	********** Hartree
53	RY(22)S1 s(0.00%)p1.00(44.74%)d1.24(55.26%)	0.000000207	********** Hartree
54	RY(23)S1 s(1.91%)p48.77(93.09%)d2.62(5.00%)	0.000000000	********** Hartree
55	RY(24)S1 s(79.11%)p0.02(1.49%)d0.25(19.40%)	0.000000075	********** Hartree
56	RY(25)S1 s(0.00%)p1.00(68.66%)d0.46(31.34%)	0.000000016	********** Hartree
57	RY(26)S1 s(2.26%)p7.23(16.34%)d36.03(81.40%)	0.000000777	********** Hartree
58	RY(1)O2 s(33.87%)p1.55(52.59%)d0.40(13.53%)	0.001184843	********** Hartree
59	RY(2)O2 s(2.44%)p35.15(85.61%)d4.91(11.95%)	0.000885814	********** Hartree
60	RY(3)O2 s(1.47%)p62.80(92.56%)d4.05(5.97%)	0.000582562	********** Hartree
61	RY(4)O2 s(35.78%)p0.69(24.77%)d1.10(39.45%)	0.000279585	********** Hartree
62	RY(5)O2 s(0.71%)p52.36(37.39%)d86.69(61.90%)	0.000209756	********** Hartree
63	RY(6)O2 s(17.92%)p2.72(48.77%)d1.86(33.32%)	0.000145302	********** Hartree
64	RY(7)O2 s(10.75%)p3.72(39.99%)d4.58(49.26%)	0.000124353	********** Hartree
65	RY(8)O2 s(15.73%)p3.07(48.35%)d2.28(35.93%)	0.000105268	********** Hartree
66	RY(9)O2 s(0.80%)p43.75(35.21%)d79.50(63.98%)	0.000069365	********** Hartree
67	RY(10)O2 s(40.61%)p0.24(9.85%)d1.22(49.54%)	0.000015506	********** Hartree
68	RY(11)O2 s(15.98%)p3.01(48.07%)d2.25(35.95%)	0.000005523	********** Hartree
69	RY(12)O2 s(8.08%)p10.23(82.62%)d1.15(9.30%)	0.000001957	********** Hartree
70	RY(13)O2 s(4.42%)p10.23(45.24%)d11.38(50.33%)	0.000000012	********** Hartree
71	RY(14)O2 s(8.43%)p4.74(39.96%)d6.12(51.60%)	0.000000000	********** Hartree
72	RY(15)O2 s(49.45%)p0.55(27.10%)d0.47(23.45%)	0.000000000	********** Hartree
73	RY(16)O2 s(3.52%)p1.02(3.59%)d26.37(92.89%)	0.000000007	********** Hartree
74	RY(17)O2 s(34.84%)p0.05(1.64%)d1.82(63.53%)	0.000000000	********** Hartree
75	RY(18)O2 s(0.98%)p9.68(9.45%)d91.76(89.57%)	0.000000001	********** Hartree
76	RY(19)O2 s(2.50%)p19.64(49.07%)d19.39(48.43%)	0.000000672	********** Hartree
77	RY(20)O2 s(3.87%)p0.79(3.04%)d24.05(93.09%)	0.000000000	********** Hartree
78	RY(21)O2 s(5.81%)p12.08(70.20%)d4.13(23.99%)	0.000000126	********** Hartree
79	RY(22)O2 s(2.14%)p21.72(46.45%)d24.04(51.41%)	0.000000000	********** Hartree
80	RY(1)H3 s(19.30%)p4.18(80.70%)	0.000710055	********** Hartree
81	RY(2)H3 s(71.41%)p0.40(28.59%)	0.000511688	********** Hartree
82	RY(3)H3 s(28.71%)p2.48(71.29%)	0.000256869	********** Hartree
83	RY(4)H3 s(79.05%)p0.26(20.95%)	0.000213511	********** Hartree
84	RY(5)H3 s(1.69%)p58.14(98.31%)	0.000015319	********** Hartree
85	RY(1)O4 s(33.87%)p1.55(52.59%)d0.40(13.53%)	0.001184845	********** Hartree
86	RY(2)O4 s(2.44%)p35.15(85.61%)d4.91(11.95%)	0.000885812	********** Hartree
87	RY(3)O4 s(1.47%)p62.80(92.56%)d4.05(5.97%)	0.000582564	********** Hartree
88	RY(4)O4 s(35.78%)p0.69(24.77%)d1.10(39.45%)	0.000279586	********** Hartree
89	RY(5)O4 s(0.71%)p52.36(37.39%)d86.69(61.90%)	0.000209757	********** Hartree
90	RY(6)O4 s(17.92%)p2.72(48.77%)d1.86(33.32%)	0.000145302	********** Hartree
91	RY(7)O4 s(10.75%)p3.72(39.99%)d4.58(49.26%)	0.000124354	********** Hartree
92	RY(8)O4 s(15.73%)p3.07(48.35%)d2.28(35.93%)	0.000105269	********** Hartree
93	RY(9)O4 s(0.80%)p43.75(35.21%)d79.50(63.98%)	0.000069365	********** Hartree
94	RY(10)O4 s(40.61%)p0.24(9.85%)d1.22(49.54%)	0.000015506	********** Hartree
95	RY(11)O4 s(15.98%)p3.01(48.07%)d2.25(35.95%)	0.000005523	********** Hartree
96	RY(12)O4 s(8.08%)p10.23(82.62%)d1.15(9.30%)	0.000001957	********** Hartree
97	RY(13)O4 s(4.42%)p10.23(45.24%)d11.38(50.33%)	0.000000012	********** Hartree
98	RY(14)O4 s(8.50%)p4.71(39.99%)d6.06(51.52%)	0.000000000	********** Hartree
99	RY(15)O4 s(49.46%)p0.55(27.10%)d0.47(23.44%)	0.000000000	********** Hartree
100	RY(16)O4 s(3.52%)p1.02(3.59%)d26.37(92.89%)	0.000000007	********** Hartree
101	RY(17)O4 s(34.76%)p0.05(1.62%)d1.83(63.62%)	0.000000000	********** Hartree
102	RY(18)O4 s(0.98%)p9.68(9.45%)d91.76(89.57%)	0.000000001	********** Hartree
103	RY(19)O4 s(2.50%)p19.64(49.07%)d19.39(48.43%)	0.000000672	********** Hartree
104	RY(20)O4 s(3.87%)p0.78(3.04%)d24.03(93.09%)	0.000000000	********** Hartree
105	RY(21)O4 s(5.81%)p12.08(70.20%)d4.13(23.99%)	0.000000126	********** Hartree
106	RY(22)O4 s(2.14%)p21.72(46.45%)d24.04(51.41%)	0.000000000	********** Hartree
107	RY(1)H5 s(19.30%)p4.18(80.70%)	0.000710055	********** Hartree
108	RY(2)H5 s(71.41%)p0.40(28.59%)	0.000511688	********** Hartree
109	RY(3)H5 s(28.71%)p2.48(71.29%)	0.000256869	********** Hartree
110	RY(4)H5 s(79.05%)p0.26(20.95%)	0.000213512	********** Hartree
111	RY(5)H5 s(1.69%)p58.14(98.31%)	0.000015319	********** Hartree
112	RY(1)O6 s(5.06%)p13.35(67.54%)d5.41(27.40%)	0.001089950	********** Hartree
113	RY(2)O6 s(10.98%)p5.27(57.87%)d2.84(31.15%)	0.000704943	********** Hartree
114	RY(3)O6 s(12.82%)p5.22(66.98%)d1.58(20.20%)	0.000523688	********** Hartree
115	RY(4)O6 s(26.50%)p1.59(42.23%)d1.18(31.27%)	0.000303055	********** Hartree
116	RY(5)O6 s(29.81%)p2.00(59.74%)d0.35(10.45%)	0.000216035	********** Hartree
117	RY(6)O6 s(4.70%)p6.58(30.90%)d13.72(64.41%)	0.000143571	********** Hartree
118	RY(7)O6 s(3.56%)p18.65(66.45%)d8.42(29.98%)	0.000093559	********** Hartree
119	RY(8)O6 s(14.41%)p3.19(46.02%)d2.75(39.57%)	0.000072836	********** Hartree
120	RY(9)O6 s(0.07%)p99.99(64.29%)d99.99(35.63%)	0.000044626	********** Hartree
121	RY(10)O6 s(20.21%)p0.69(13.96%)d3.26(65.83%)	0.000008498	********** Hartree
122	RY(11)O6 s(38.98%)p0.89(34.59%)d0.68(26.43%)	0.000005011	********** Hartree
123	RY(12)O6 s(18.75%)p0.37(6.99%)d3.96(74.26%)	0.000000028	********** Hartree
124	RY(13)O6 s(4.46%)p19.63(87.52%)d1.80(8.02%)	0.000000000	********** Hartree
125	RY(14)O6 s(2.13%)p37.03(78.97%)d8.86(18.90%)	0.000000000	********** Hartree
126	RY(15)O6 s(43.49%)p0.46(19.89%)d0.84(36.62%)	0.000000243	********** Hartree
127	RY(16)O6 s(10.84%)p0.77(8.40%)d7.45(80.76%)	0.000000000	********** Hartree
128	RY(17)O6 s(28.00%)p1.04(29.16%)d1.53(42.84%)	0.000000128	********** Hartree
129	RY(18)O6 s(11.18%)p1.16(12.93%)d6.78(75.89%)	0.000000951	********** Hartree
130	RY(19)O6 s(7.51%)p11.85(89.02%)d0.46(3.47%)	0.000001702	********** Hartree
131	RY(20)O6 s(0.62%)p12.93(8.04%)d99.99(91.34%)	0.000000000	********** Hartree
132	RY(21)O6 s(3.87%)p0.53(2.04%)d24.32(94.09%)	0.000000005	********** Hartree
133	RY(22)O6 s(2.12%)p4.24(9.02%)d41.82(88.86%)	0.000000000	********** Hartree
134	RY(1)O7 s(5.06%)p13.35(67.54%)d5.41(27.40%)	0.001089950	********** Hartree
135	RY(2)O7 s(10.98%)p5.27(57.87%)d2.84(31.15%)	0.000704943	********** Hartree
136	RY(3)O7 s(12.82%)p5.22(66.98%)d1.58(20.20%)	0.000523687	********** Hartree
137	RY(4)O7 s(26.50%)p1.59(42.23%)d1.18(31.27%)	0.000303056	********** Hartree
138	RY(5)O7 s(29.81%)p2.00(59.74%)d0.35(10.45%)	0.000216034	********** Hartree
139	RY(6)O7 s(4.70%)p6.58(30.90%)d13.72(64.41%)	0.000143572	********** Hartree
140	RY(7)O7 s(3.56%)p18.65(66.45%)d8.42(29.98%)	0.000093559	********** Hartree
141	RY(8)O7 s(14.41%)p3.19(46.02%)d2.75(39.57%)	0.000072836	********** Hartree
142	RY(9)O7 s(0.07%)p99.99(64.29%)d99.99(35.63%)	0.000044626	********** Hartree
143	RY(10)O7 s(20.21%)p0.69(13.96%)d3.26(65.83%)	0.000008498	********** Hartree
144	RY(11)O7 s(38.98%)p0.89(34.59%)d0.68(26.43%)	0.000005011	********** Hartree
145	RY(12)O7 s(18.75%)p0.37(6.99%)d3.96(74.26%)	0.000000028	********** Hartree
146	RY(13)O7 s(4.46%)p19.63(87.52%)d1.80(8.02%)	0.000000000	********** Hartree
147	RY(14)O7 s(2.13%)p37.03(78.97%)d8.86(18.90%)	0.000000000	********** Hartree
148	RY(15)O7 s(43.49%)p0.46(19.89%)d0.84(36.62%)	0.000000243	********** Hartree
149	RY(16)O7 s(10.84%)p0.77(8.40%)d7.45(80.76%)	0.000000000	********** Hartree
150	RY(17)O7 s(28.00%)p1.04(29.16%)d1.53(42.84%)	0.000000128	********** Hartree
151	RY(18)O7 s(11.18%)p1.16(12.93%)d6.78(75.88%)	0.000000951	********** Hartree
152	RY(19)O7 s(7.51%)p11.85(89.02%)d0.46(3.47%)	0.000001702	********** Hartree
153	RY(20)O7 s(0.62%)p12.96(8.04%)d99.99(91.34%)	0.000000000	********** Hartree
154	RY(21)O7 s(3.87%)p0.53(2.04%)d24.32(94.09%)	0.000000005	********** Hartree
155	RY(22)O7 s(2.13%)p4.24(9.02%)d41.80(88.86%)	0.000000000	********** Hartree

Natural Bond Orbitals

Display Range		- / 155
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)S1	1	1.999999993	********** Hartree
2	CR(2)S1	2	1.999992872	********** Hartree
3	CR(3)S1	3	1.999998577	********** Hartree
4	CR(4)S1	4	1.999998065	********** Hartree
5	CR(5)S1	5	1.999997680	********** Hartree
6	CR(1)O2	6	1.999997436	********** Hartree
7	CR(1)O4	7	1.999997436	********** Hartree
8	CR(1)O6	8	1.999997464	********** Hartree
9	CR(1)O7	9	1.999997464	********** Hartree
10	LP(1)O2	10	1.982655042	********** Hartree
11	LP(2)O2	11	1.949848365	********** Hartree
12	LP(1)O4	12	1.982654997	********** Hartree
13	LP(2)O4	13	1.949848194	********** Hartree
14	LP(1)O6	14	1.984758926	********** Hartree
15	LP(2)O6	15	1.826206040	********** Hartree
16	LP(3)O6	16	1.824944990	********** Hartree
17	LP(1)O7	17	1.984758931	********** Hartree
18	LP(2)O7	18	1.826206123	********** Hartree
19	LP(3)O7	19	1.824944989	********** Hartree
20	BD(1)S1-O2	20, 21	1.981973443	********** Hartree
21	BD(1)S1-O4	22, 23	1.981973462	********** Hartree
22	BD(1)S1-O6	24, 25	1.986866345	********** Hartree
23	BD(1)S1-O7	26, 27	1.986866335	********** Hartree
24	BD(1)O2-H3	28, 29	1.989661358	********** Hartree
25	BD(1)O4-H5	30, 31	1.989661317	********** Hartree
26	BD*(1)S1-O2		0.218364030	********** Hartree
27	BD*(1)S1-O4		0.218363752	********** Hartree
28	BD*(1)S1-O6		0.114084520	********** Hartree
29	BD*(1)S1-O7		0.114084543	********** Hartree
30	BD*(1)O2-H3		0.003778419	********** Hartree
31	BD*(1)O4-H5		0.003778427	********** Hartree
32	RY(1)S1	32	0.072491904	********** Hartree
33	RY(2)S1	33	0.070060528	********** Hartree
34	RY(3)S1	34	0.043498527	********** Hartree
35	RY(4)S1	35	0.037387809	********** Hartree
36	RY(5)S1	36	0.019268439	********** Hartree
37	RY(6)S1	37	0.007768344	********** Hartree
38	RY(7)S1	38	0.003585037	********** Hartree
39	RY(8)S1	39	0.001565258	********** Hartree
40	RY(9)S1	40	0.000789350	********** Hartree
41	RY(10)S1	41	0.000148577	********** Hartree
42	RY(11)S1	42	0.000085510	********** Hartree
43	RY(12)S1	43	0.000035421	********** Hartree
44	RY(13)S1	44	0.000000000	********** Hartree
45	RY(14)S1	45	0.000000000	********** Hartree
46	RY(15)S1	46	0.000000001	********** Hartree
47	RY(16)S1	47	0.000000019	********** Hartree
48	RY(17)S1	48	0.000000000	********** Hartree
49	RY(18)S1	49	0.000000334	********** Hartree
50	RY(19)S1	50	0.000000006	********** Hartree
51	RY(20)S1	51	0.000000468	********** Hartree
52	RY(21)S1	52	0.000000000	********** Hartree
53	RY(22)S1	53	0.000000207	********** Hartree
54	RY(23)S1	54	0.000000000	********** Hartree
55	RY(24)S1	55	0.000000075	********** Hartree
56	RY(25)S1	56	0.000000016	********** Hartree
57	RY(26)S1	57	0.000000777	********** Hartree
58	RY(1)O2	58	0.001184843	********** Hartree
59	RY(2)O2	59	0.000885814	********** Hartree
60	RY(3)O2	60	0.000582562	********** Hartree
61	RY(4)O2	61	0.000279585	********** Hartree
62	RY(5)O2	62	0.000209756	********** Hartree
63	RY(6)O2	63	0.000145302	********** Hartree
64	RY(7)O2	64	0.000124353	********** Hartree
65	RY(8)O2	65	0.000105268	********** Hartree
66	RY(9)O2	66	0.000069365	********** Hartree
67	RY(10)O2	67	0.000015506	********** Hartree
68	RY(11)O2	68	0.000005523	********** Hartree
69	RY(12)O2	69	0.000001957	********** Hartree
70	RY(13)O2	70	0.000000012	********** Hartree
71	RY(14)O2	71	0.000000000	********** Hartree
72	RY(15)O2	72	0.000000000	********** Hartree
73	RY(16)O2	73	0.000000007	********** Hartree
74	RY(17)O2	74	0.000000000	********** Hartree
75	RY(18)O2	75	0.000000001	********** Hartree
76	RY(19)O2	76	0.000000672	********** Hartree
77	RY(20)O2	77	0.000000000	********** Hartree
78	RY(21)O2	78	0.000000126	********** Hartree
79	RY(22)O2	79	0.000000000	********** Hartree
80	RY(1)H3	80	0.000710055	********** Hartree
81	RY(2)H3	81	0.000511688	********** Hartree
82	RY(3)H3	82	0.000256869	********** Hartree
83	RY(4)H3	83	0.000213511	********** Hartree
84	RY(5)H3	84	0.000015319	********** Hartree
85	RY(1)O4	85	0.001184845	********** Hartree
86	RY(2)O4	86	0.000885812	********** Hartree
87	RY(3)O4	87	0.000582564	********** Hartree
88	RY(4)O4	88	0.000279586	********** Hartree
89	RY(5)O4	89	0.000209757	********** Hartree
90	RY(6)O4	90	0.000145302	********** Hartree
91	RY(7)O4	91	0.000124354	********** Hartree
92	RY(8)O4	92	0.000105269	********** Hartree
93	RY(9)O4	93	0.000069365	********** Hartree
94	RY(10)O4	94	0.000015506	********** Hartree
95	RY(11)O4	95	0.000005523	********** Hartree
96	RY(12)O4	96	0.000001957	********** Hartree
97	RY(13)O4	97	0.000000012	********** Hartree
98	RY(14)O4	98	0.000000000	********** Hartree
99	RY(15)O4	99	0.000000000	********** Hartree
100	RY(16)O4	100	0.000000007	********** Hartree
101	RY(17)O4	101	0.000000000	********** Hartree
102	RY(18)O4	102	0.000000001	********** Hartree
103	RY(19)O4	103	0.000000672	********** Hartree
104	RY(20)O4	104	0.000000000	********** Hartree
105	RY(21)O4	105	0.000000126	********** Hartree
106	RY(22)O4	106	0.000000000	********** Hartree
107	RY(1)H5	107	0.000710055	********** Hartree
108	RY(2)H5	108	0.000511688	********** Hartree
109	RY(3)H5	109	0.000256869	********** Hartree
110	RY(4)H5	110	0.000213512	********** Hartree
111	RY(5)H5	111	0.000015319	********** Hartree
112	RY(1)O6	112	0.001089950	********** Hartree
113	RY(2)O6	113	0.000704943	********** Hartree
114	RY(3)O6	114	0.000523688	********** Hartree
115	RY(4)O6	115	0.000303055	********** Hartree
116	RY(5)O6	116	0.000216035	********** Hartree
117	RY(6)O6	117	0.000143571	********** Hartree
118	RY(7)O6	118	0.000093559	********** Hartree
119	RY(8)O6	119	0.000072836	********** Hartree
120	RY(9)O6	120	0.000044626	********** Hartree
121	RY(10)O6	121	0.000008498	********** Hartree
122	RY(11)O6	122	0.000005011	********** Hartree
123	RY(12)O6	123	0.000000028	********** Hartree
124	RY(13)O6	124	0.000000000	********** Hartree
125	RY(14)O6	125	0.000000000	********** Hartree
126	RY(15)O6	126	0.000000243	********** Hartree
127	RY(16)O6	127	0.000000000	********** Hartree
128	RY(17)O6	128	0.000000128	********** Hartree
129	RY(18)O6	129	0.000000951	********** Hartree
130	RY(19)O6	130	0.000001702	********** Hartree
131	RY(20)O6	131	0.000000000	********** Hartree
132	RY(21)O6	132	0.000000005	********** Hartree
133	RY(22)O6	133	0.000000000	********** Hartree
134	RY(1)O7	134	0.001089950	********** Hartree
135	RY(2)O7	135	0.000704943	********** Hartree
136	RY(3)O7	136	0.000523687	********** Hartree
137	RY(4)O7	137	0.000303056	********** Hartree
138	RY(5)O7	138	0.000216034	********** Hartree
139	RY(6)O7	139	0.000143572	********** Hartree
140	RY(7)O7	140	0.000093559	********** Hartree
141	RY(8)O7	141	0.000072836	********** Hartree
142	RY(9)O7	142	0.000044626	********** Hartree
143	RY(10)O7	143	0.000008498	********** Hartree
144	RY(11)O7	144	0.000005011	********** Hartree
145	RY(12)O7	145	0.000000028	********** Hartree
146	RY(13)O7	146	0.000000000	********** Hartree
147	RY(14)O7	147	0.000000000	********** Hartree
148	RY(15)O7	148	0.000000243	********** Hartree
149	RY(16)O7	149	0.000000000	********** Hartree
150	RY(17)O7	150	0.000000128	********** Hartree
151	RY(18)O7	151	0.000000951	********** Hartree
152	RY(19)O7	152	0.000001702	********** Hartree
153	RY(20)O7	153	0.000000000	********** Hartree
154	RY(21)O7	154	0.000000005	********** Hartree
155	RY(22)O7	155	0.000000000	********** Hartree

Quote

ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN

WebMO Job Summary

124452: Sulfuric Acid, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote