WebMO Job Summary

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Stoichiometry	C5H8O2
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-343.736765462 Hartree
MP2 Energy	-344.72706737456 Hartree
Dipole Moment	6.4684 Debye
Server	batch (360159)
CPU time	21.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.9959922	0.16664836178
b	1.6143757	0.05384977697
c	1.5535121	0.05181958580

Atom	Symbol	Charge
1	C	-0.577153
2	C	0.548739
3	C	-0.522517
4	C	0.576588
5	C	-0.584639
6	H	0.203531
7	H	0.208512
8	H	0.212583
9	O	-0.598943
10	H	0.247831
11	H	0.240930
12	O	-0.592985
13	H	0.209604
14	H	0.214878
15	H	0.213042

Display Range		- / 121
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.57156 Hartree
2	-	2	-20.56351 Hartree
3	-	2	-11.35742 Hartree
4	-	2	-11.34756 Hartree
5	-	2	-11.25047 Hartree
6	-	2	-11.23603 Hartree
7	-	2	-11.23081 Hartree
8	-	2	-1.39676 Hartree
9	-	2	-1.38347 Hartree
10	-	2	-1.07298 Hartree
11	-	2	-1.01799 Hartree
12	-	2	-0.96961 Hartree
13	-	2	-0.78366 Hartree
14	-	2	-0.73015 Hartree
15	-	2	-0.66621 Hartree
16	-	2	-0.66053 Hartree
17	-	2	-0.65490 Hartree
18	-	2	-0.60934 Hartree
19	-	2	-0.60399 Hartree
20	-	2	-0.58795 Hartree
21	-	2	-0.55936 Hartree
22	-	2	-0.55104 Hartree
23	-	2	-0.53698 Hartree
24	-	2	-0.50128 Hartree
25	-	2	-0.49106 Hartree
26	-	2	-0.43716 Hartree
27	-	2	-0.41532 Hartree
28	-	0	0.14200 Hartree
29	-	0	0.14876 Hartree
30	-	0	0.22915 Hartree
31	-	0	0.26612 Hartree
32	-	0	0.28849 Hartree
33	-	0	0.29797 Hartree
34	-	0	0.31541 Hartree
35	-	0	0.31851 Hartree
36	-	0	0.32885 Hartree
37	-	0	0.33466 Hartree
38	-	0	0.38059 Hartree
39	-	0	0.40563 Hartree
40	-	0	0.45158 Hartree
41	-	0	0.46997 Hartree
42	-	0	0.50043 Hartree
43	-	0	0.52654 Hartree
44	-	0	0.71756 Hartree
45	-	0	0.75080 Hartree
46	-	0	0.75632 Hartree
47	-	0	0.76330 Hartree
48	-	0	0.77774 Hartree
49	-	0	0.80644 Hartree
50	-	0	0.82843 Hartree
51	-	0	0.86935 Hartree
52	-	0	0.89949 Hartree
53	-	0	0.93319 Hartree
54	-	0	0.93721 Hartree
55	-	0	0.93786 Hartree
56	-	0	0.98334 Hartree
57	-	0	1.00262 Hartree
58	-	0	1.07241 Hartree
59	-	0	1.07705 Hartree
60	-	0	1.08905 Hartree
61	-	0	1.10881 Hartree
62	-	0	1.13169 Hartree
63	-	0	1.13954 Hartree
64	-	0	1.16073 Hartree
65	-	0	1.17204 Hartree
66	-	0	1.17606 Hartree
67	-	0	1.20168 Hartree
68	-	0	1.22571 Hartree
69	-	0	1.22832 Hartree
70	-	0	1.23382 Hartree
71	-	0	1.30139 Hartree
72	-	0	1.35628 Hartree
73	-	0	1.36711 Hartree
74	-	0	1.39288 Hartree
75	-	0	1.51047 Hartree
76	-	0	1.59909 Hartree
77	-	0	1.65915 Hartree
78	-	0	1.67892 Hartree
79	-	0	1.73399 Hartree
80	-	0	1.77276 Hartree
81	-	0	1.82713 Hartree
82	-	0	1.86293 Hartree
83	-	0	1.91469 Hartree
84	-	0	2.02976 Hartree
85	-	0	2.06030 Hartree
86	-	0	2.07251 Hartree
87	-	0	2.10003 Hartree
88	-	0	2.14365 Hartree
89	-	0	2.16644 Hartree
90	-	0	2.18030 Hartree
91	-	0	2.19668 Hartree
92	-	0	2.21352 Hartree
93	-	0	2.24153 Hartree
94	-	0	2.30822 Hartree
95	-	0	2.34520 Hartree
96	-	0	2.38990 Hartree
97	-	0	2.43884 Hartree
98	-	0	2.48624 Hartree
99	-	0	2.50229 Hartree
100	-	0	2.53347 Hartree
101	-	0	2.61082 Hartree
102	-	0	2.66761 Hartree
103	-	0	2.70974 Hartree
104	-	0	2.75150 Hartree
105	-	0	2.80943 Hartree
106	-	0	2.83912 Hartree
107	-	0	2.89477 Hartree
108	-	0	2.93818 Hartree
109	-	0	3.01286 Hartree
110	-	0	3.11008 Hartree
111	-	0	3.30695 Hartree
112	-	0	3.31246 Hartree
113	-	0	3.33039 Hartree
114	-	0	3.36182 Hartree
115	-	0	4.31575 Hartree
116	-	0	4.43040 Hartree
117	-	0	4.50757 Hartree
118	-	0	4.60963 Hartree
119	-	0	4.75066 Hartree
120	-	0	4.85657 Hartree
121	-	0	4.95278 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.73956
2	C	0.72459
3	C	-0.63025
4	C	0.72312
5	C	-0.74163
6	H	0.24459
7	H	0.24964
8	H	0.25114
9	O	-0.68759
10	H	0.27571
11	H	0.26866
12	O	-0.69272
13	H	0.24834
14	H	0.25396
15	H	0.25200

Display Range		- / 121
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999349375	-11.095766864 Hartree
2	C1 Val(2S)	1.126210147	-0.321793752 Hartree
3	C1 Ryd(3S)	0.000390162	1.500992629 Hartree
4	C1 Ryd(4S)	0.000007470	4.653212280 Hartree
5	C1 Val(2p)	1.107749214	-0.079646610 Hartree
6	C1 Ryd(3p)	0.001713472	0.769756393 Hartree
7	C1 Val(2p)	1.251906122	-0.101176783 Hartree
8	C1 Ryd(3p)	0.001511950	0.849434515 Hartree
9	C1 Val(2p)	1.243068389	-0.099904267 Hartree
10	C1 Ryd(3p)	0.001861092	0.842172154 Hartree
11	C1 Ryd(3d)	0.000609072	2.286697727 Hartree
12	C1 Ryd(3d)	0.000876934	2.365888934 Hartree
13	C1 Ryd(3d)	0.000795056	2.305026973 Hartree
14	C1 Ryd(3d)	0.001847503	2.511694386 Hartree
15	C1 Ryd(3d)	0.001663611	2.460084141 Hartree
16	C2 Cor(1S)	1.999378137	-11.223958798 Hartree
17	C2 Val(2S)	0.860329086	-0.180568429 Hartree
18	C2 Ryd(3S)	0.005482102	1.307417706 Hartree
19	C2 Ryd(4S)	0.000144676	4.192664819 Hartree
20	C2 Val(2p)	0.985342265	-0.021255156 Hartree
21	C2 Ryd(3p)	0.003647795	1.063547691 Hartree
22	C2 Val(2p)	0.686696008	0.026995580 Hartree
23	C2 Ryd(3p)	0.009004639	0.880460894 Hartree
24	C2 Val(2p)	0.704827953	0.037197654 Hartree
25	C2 Ryd(3p)	0.011351768	0.890650258 Hartree
26	C2 Ryd(3d)	0.001814692	2.479398430 Hartree
27	C2 Ryd(3d)	0.002335781	2.584311170 Hartree
28	C2 Ryd(3d)	0.001083466	2.731801756 Hartree
29	C2 Ryd(3d)	0.001825747	2.588540960 Hartree
30	C2 Ryd(3d)	0.002145894	2.564330546 Hartree
31	C3 Cor(1S)	1.999126080	-11.103454968 Hartree
32	C3 Val(2S)	1.084499634	-0.310800176 Hartree
33	C3 Ryd(3S)	0.000629599	1.651702451 Hartree
34	C3 Ryd(4S)	0.000015302	4.717618569 Hartree
35	C3 Val(2p)	1.082288496	-0.094860115 Hartree
36	C3 Ryd(3p)	0.002745558	0.874488557 Hartree
37	C3 Val(2p)	1.227148501	-0.115153594 Hartree
38	C3 Ryd(3p)	0.003357971	0.973226349 Hartree
39	C3 Val(2p)	1.221707658	-0.112928596 Hartree
40	C3 Ryd(3p)	0.002886960	0.961797670 Hartree
41	C3 Ryd(3d)	0.001083932	2.406936411 Hartree
42	C3 Ryd(3d)	0.000885963	2.427829964 Hartree
43	C3 Ryd(3d)	0.000717780	2.320583388 Hartree
44	C3 Ryd(3d)	0.001427362	2.551743580 Hartree
45	C3 Ryd(3d)	0.001729167	2.522470648 Hartree
46	C4 Cor(1S)	1.999378346	-11.213281185 Hartree
47	C4 Val(2S)	0.856287790	-0.167829186 Hartree
48	C4 Ryd(3S)	0.006739863	1.293477488 Hartree
49	C4 Ryd(4S)	0.000168996	4.384707848 Hartree
50	C4 Val(2p)	0.861787253	0.016258382 Hartree
51	C4 Ryd(3p)	0.007679211	0.982853584 Hartree
52	C4 Val(2p)	0.834483529	0.018121338 Hartree
53	C4 Ryd(3p)	0.008781219	0.972738785 Hartree
54	C4 Val(2p)	0.681428190	0.038790472 Hartree
55	C4 Ryd(3p)	0.011023906	0.886042446 Hartree
56	C4 Ryd(3d)	0.001746763	2.615490669 Hartree
57	C4 Ryd(3d)	0.001523853	2.603241861 Hartree
58	C4 Ryd(3d)	0.001437860	2.650692958 Hartree
59	C4 Ryd(3d)	0.002471559	2.582444950 Hartree
60	C4 Ryd(3d)	0.001944042	2.535249814 Hartree
61	C5 Cor(1S)	1.999340021	-11.090273832 Hartree
62	C5 Val(2S)	1.126325875	-0.316718813 Hartree
63	C5 Ryd(3S)	0.000299918	1.497668317 Hartree
64	C5 Ryd(4S)	0.000007949	4.661486956 Hartree
65	C5 Val(2p)	1.234862931	-0.092782741 Hartree
66	C5 Ryd(3p)	0.002269916	0.869021990 Hartree
67	C5 Val(2p)	1.137725094	-0.081182360 Hartree
68	C5 Ryd(3p)	0.001408134	0.764903677 Hartree
69	C5 Val(2p)	1.232293487	-0.094010566 Hartree
70	C5 Ryd(3p)	0.001275657	0.834483738 Hartree
71	C5 Ryd(3d)	0.001674256	2.505803617 Hartree
72	C5 Ryd(3d)	0.000962793	2.310713600 Hartree
73	C5 Ryd(3d)	0.000480086	2.304126922 Hartree
74	C5 Ryd(3d)	0.000908253	2.341462612 Hartree
75	C5 Ryd(3d)	0.001792578	2.498561394 Hartree
76	H6 Val(1S)	0.754333341	0.181055718 Hartree
77	H6 Ryd(2S)	0.001079349	0.815310094 Hartree
78	H7 Val(1S)	0.749830752	0.164687093 Hartree
79	H7 Ryd(2S)	0.000526405	0.828507135 Hartree
80	H8 Val(1S)	0.747983319	0.171689138 Hartree
81	H8 Ryd(2S)	0.000873325	0.851698030 Hartree
82	O9 Cor(1S)	1.999775455	-20.286611608 Hartree
83	O9 Val(2S)	1.695808530	-1.149085322 Hartree
84	O9 Ryd(3S)	0.000265236	2.110891887 Hartree
85	O9 Ryd(4S)	0.000055199	3.687904367 Hartree
86	O9 Val(2p)	1.755683161	-0.419090210 Hartree
87	O9 Ryd(3p)	0.002426658	1.462896063 Hartree
88	O9 Val(2p)	1.704019139	-0.410285826 Hartree
89	O9 Ryd(3p)	0.001602021	1.457256100 Hartree
90	O9 Val(2p)	1.509906839	-0.360556794 Hartree
91	O9 Ryd(3p)	0.000169704	1.427845172 Hartree
92	O9 Ryd(3d)	0.003487088	2.299595159 Hartree
93	O9 Ryd(3d)	0.003288832	2.395784809 Hartree
94	O9 Ryd(3d)	0.003780641	2.478152647 Hartree
95	O9 Ryd(3d)	0.002388943	2.227621901 Hartree
96	O9 Ryd(3d)	0.004936744	2.175532337 Hartree
97	H10 Val(1S)	0.723133777	0.177585917 Hartree
98	H10 Ryd(2S)	0.001153960	0.821953979 Hartree
99	H11 Val(1S)	0.730631224	0.167247680 Hartree
100	H11 Ryd(2S)	0.000708081	0.822947507 Hartree
101	O12 Cor(1S)	1.999773693	-20.295030904 Hartree
102	O12 Val(2S)	1.696560991	-1.156971122 Hartree
103	O12 Ryd(3S)	0.000234851	2.037236698 Hartree
104	O12 Ryd(4S)	0.000051062	3.728522490 Hartree
105	O12 Val(2p)	1.903611086	-0.456985726 Hartree
106	O12 Ryd(3p)	0.003369747	1.471227091 Hartree
107	O12 Val(2p)	1.529054300	-0.370434571 Hartree
108	O12 Ryd(3p)	0.000327370	1.454119156 Hartree
109	O12 Val(2p)	1.540994953	-0.386153001 Hartree
110	O12 Ryd(3p)	0.000254141	1.479570822 Hartree
111	O12 Ryd(3d)	0.002149583	2.212434404 Hartree
112	O12 Ryd(3d)	0.002819061	2.260514228 Hartree
113	O12 Ryd(3d)	0.005169237	2.615149091 Hartree
114	O12 Ryd(3d)	0.002638854	2.217640786 Hartree
115	O12 Ryd(3d)	0.005714333	2.228432800 Hartree
116	H13 Val(1S)	0.750561192	0.180565185 Hartree
117	H13 Ryd(2S)	0.001098905	0.811693909 Hartree
118	H14 Val(1S)	0.745535202	0.165324687 Hartree
119	H14 Ryd(2S)	0.000509099	0.824267169 Hartree
120	H15 Val(1S)	0.747485041	0.166217008 Hartree
121	H15 Ryd(2S)	0.000510709	0.823324221 Hartree

Display Range		- / 121
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.69%)p2.74(73.19%)d0.00(0.12%)	1.021828315	-0.103771244 Hartree
2	BD(1)C2(C1) 2s(35.99%)p1.78(63.88%)d0.00(0.13%)	1.005940510	-0.111205302 Hartree
3	BD(1)C1(H13) 1s(25.10%)p2.98(74.80%)d0.00(0.11%)	1.242984972	-0.155398760 Hartree
4	BD(1)H13(C1) 13s(100.00%)	0.750560498	0.181238088 Hartree
5	BD(1)C1(H14) 1s(24.01%)p3.16(75.87%)d0.00(0.11%)	1.235731101	-0.158591639 Hartree
6	BD(1)H14(C1) 14s(100.00%)	0.745535140	0.165524733 Hartree
7	BD(1)C1(H15) 1s(24.20%)p3.13(75.69%)d0.00(0.11%)	1.235802665	-0.157925709 Hartree
8	BD(1)H15(C1) 15s(100.00%)	0.747484957	0.166448814 Hartree
9	BD(1)C2(C3) 2s(33.92%)p1.94(65.95%)d0.00(0.14%)	0.966341757	-0.095803365 Hartree
10	BD(1)C3(C2) 3s(25.71%)p2.88(74.18%)d0.00(0.11%)	1.061244212	-0.132713987 Hartree
11	BD(1)C2(O12) 2s(30.04%)p2.32(69.75%)d0.01(0.20%)	0.669979021	0.115048943 Hartree
12	BD(1)O12(C2) 12s(43.88%)p1.27(55.67%)d0.01(0.45%)	1.339052060	-0.641476726 Hartree
13	BD(2)C2(O12) 2s(0.01%)p99.99(99.65%)d31.56(0.34%)	0.605065418	-0.001123259 Hartree
14	BD(2)O12(C2) 12s(0.02%)p99.99(99.53%)d27.85(0.45%)	1.445913428	-0.317921943 Hartree
15	BD(1)C3(C4) 3s(26.67%)p2.74(73.21%)d0.00(0.12%)	1.059882756	-0.129094915 Hartree
16	BD(1)C4(C3) 4s(34.04%)p1.93(65.82%)d0.00(0.14%)	0.970808286	-0.086368457 Hartree
17	BD(1)C3(H10) 3s(23.66%)p3.22(76.24%)d0.00(0.11%)	1.253889496	-0.172914588 Hartree
18	BD(1)H10(C3) 10s(100.00%)	0.723132175	0.178639155 Hartree
19	BD(1)C3(H11) 3s(23.95%)p3.17(75.94%)d0.00(0.11%)	1.247551690	-0.174223092 Hartree
20	BD(1)H11(C3) 11s(100.00%)	0.730630131	0.168099475 Hartree
21	BD(1)C4(C5) 4s(35.35%)p1.82(64.52%)d0.00(0.13%)	0.999726898	-0.100276218 Hartree
22	BD(1)C5(C4) 5s(26.73%)p2.74(73.14%)d0.00(0.12%)	1.030513021	-0.103112790 Hartree
23	BD(1)C4(O9) 4s(30.53%)p2.27(69.27%)d0.01(0.20%)	0.668745226	0.125728104 Hartree
24	BD(1)O9(C4) 9s(44.15%)p1.26(55.42%)d0.01(0.44%)	1.340904221	-0.636268156 Hartree
25	BD(2)C4(O9) 4s(0.00%)p1.00(99.67%)d0.00(0.33%)	0.605812006	0.009254397 Hartree
26	BD(2)O9(C4) 9s(0.00%)p1.00(99.55%)d0.00(0.44%)	1.435437361	-0.306761211 Hartree
27	BD(1)C5(H6) 5s(24.98%)p3.00(74.91%)d0.00(0.11%)	1.239976971	-0.149942167 Hartree
28	BD(1)H6(C5) 6s(100.00%)	0.754332669	0.181716991 Hartree
29	BD(1)C5(H7) 5s(23.91%)p3.18(75.97%)d0.00(0.12%)	1.231529667	-0.153184056 Hartree
30	BD(1)H7(C5) 7s(100.00%)	0.749830654	0.164937773 Hartree
31	BD(1)C5(H8) 5s(24.36%)p3.10(75.53%)d0.00(0.11%)	1.236339325	-0.152527923 Hartree
32	BD(1)H8(C5) 8s(100.00%)	0.747982677	0.172330321 Hartree
33	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999349299	-11.095880037 Hartree
34	CR(1)C2 s(100.00%)	1.999379834	-11.223960021 Hartree
35	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999125599	-11.103847360 Hartree
36	CR(1)C4 s(100.00%)	1.999379348	-11.213353638 Hartree
37	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999339947	-11.090419610 Hartree
38	CR(1)O9 s(100.00%)p0.00(0.00%)	1.999773437	-20.288154727 Hartree
39	CR(1)O12 s(100.00%)p0.00(0.00%)	1.999771897	-20.296506690 Hartree
40	LP(1)O9 s(55.79%)p0.79(44.14%)d0.00(0.06%)	1.978029021	-0.942979878 Hartree
41	LP(2)O9 s(0.00%)p1.00(99.78%)d0.00(0.21%)	1.929038313	-0.456070886 Hartree
42	LP(1)O12 s(56.00%)p0.78(43.93%)d0.00(0.07%)	1.977797523	-0.951163921 Hartree
43	LP(2)O12 s(0.04%)p99.99(99.73%)d4.95(0.22%)	1.926124938	-0.463461768 Hartree
44	RY*(1)C1 s(0.01%)p99.99(96.97%)d99.99(3.01%)	0.002682432	0.958350202 Hartree
45	RY*(2)C1 s(31.07%)p2.16(67.19%)d0.06(1.73%)	0.000649980	1.024155269 Hartree
46	RY*(3)C1 s(0.08%)p99.99(71.86%)d99.99(28.06%)	0.000375811	1.347329674 Hartree
47	RY*(4)C1 s(29.20%)p0.76(22.22%)d1.66(48.58%)	0.000107484	1.797425246 Hartree
48	RY*(5)C1 s(99.06%)p0.00(0.33%)d0.01(0.61%)	0.000005762	4.616512173 Hartree
49	RY*(6)C1 s(1.94%)p4.56(8.84%)d46.01(89.22%)	0.000012539	2.146473760 Hartree
50	RY*(7)C1 s(0.08%)p45.41(3.81%)d99.99(96.11%)	0.000015050	2.318241544 Hartree
51	RY*(8)C1 s(1.76%)p0.40(0.70%)d55.36(97.54%)	0.000000923	2.312639819 Hartree
52	RY*(9)C1 s(31.39%)p0.35(10.93%)d1.84(57.68%)	0.000008013	1.963620617 Hartree
53	RY*(10)C1 s(5.40%)p3.26(17.60%)d14.25(77.00%)	0.000005222	2.033490940 Hartree
54	RY*(1)C2 s(18.68%)p4.35(81.29%)d0.00(0.03%)	0.018099443	0.936945858 Hartree
55	RY*(2)C2 s(0.55%)p74.66(40.95%)d99.99(58.50%)	0.004177000	2.086004042 Hartree
56	RY*(3)C2 s(0.02%)p99.99(69.73%)d99.99(30.25%)	0.003204968	1.319390147 Hartree
57	RY*(4)C2 s(0.20%)p99.99(58.45%)d99.99(41.35%)	0.001909101	1.854759155 Hartree
58	RY*(5)C2 s(11.53%)p0.30(3.46%)d7.37(85.01%)	0.000616893	2.552328507 Hartree
59	RY*(6)C2 s(72.86%)p0.16(11.57%)d0.21(15.56%)	0.000338056	1.461213888 Hartree
60	RY*(7)C2 s(3.24%)p0.43(1.40%)d29.41(95.36%)	0.000269328	2.140482586 Hartree
61	RY*(8)C2 s(88.63%)p0.05(4.57%)d0.08(6.81%)	0.000061562	4.074152910 Hartree
62	RY*(9)C2 s(1.28%)p22.85(29.28%)d54.20(69.44%)	0.000019510	2.073120551 Hartree
63	RY*(10)C2 s(3.05%)p0.02(0.06%)d31.78(96.89%)	0.000007605	2.740180442 Hartree
64	RY*(1)C3 s(0.37%)p99.99(97.52%)d5.77(2.11%)	0.004183240	1.145910687 Hartree
65	RY*(2)C3 s(0.35%)p99.99(96.95%)d7.81(2.70%)	0.002931710	0.988661066 Hartree
66	RY*(3)C3 s(35.03%)p1.61(56.50%)d0.24(8.48%)	0.000655466	1.255273047 Hartree
67	RY*(4)C3 s(55.69%)p0.38(21.44%)d0.41(22.87%)	0.000410853	1.646825664 Hartree
68	RY*(5)C3 s(1.32%)p11.39(14.98%)d63.64(83.71%)	0.000138234	2.220831658 Hartree
69	RY*(6)C3 s(0.02%)p99.99(2.04%)d99.99(97.94%)	0.000112755	2.291506330 Hartree
70	RY*(7)C3 s(4.86%)p0.50(2.41%)d19.09(92.73%)	0.000070241	2.411618249 Hartree
71	RY*(8)C3 s(3.82%)p1.75(6.71%)d23.41(89.47%)	0.000032513	2.427986308 Hartree
72	RY*(9)C3 s(98.55%)p0.00(0.26%)d0.01(1.20%)	0.000011878	4.640450694 Hartree
73	RY*(10)C3 s(0.03%)p57.35(1.63%)d99.99(98.34%)	0.000009319	2.354930378 Hartree
74	RY*(1)C4 s(19.38%)p4.16(80.60%)d0.00(0.02%)	0.018240544	0.915868536 Hartree
75	RY*(2)C4 s(8.26%)p10.16(83.88%)d0.95(7.86%)	0.005571245	1.094775403 Hartree
76	RY*(3)C4 s(0.31%)p99.99(46.70%)d99.99(52.99%)	0.004449612	1.979313274 Hartree
77	RY*(4)C4 s(1.80%)p28.53(51.49%)d25.88(46.71%)	0.001930630	1.918952044 Hartree
78	RY*(5)C4 s(51.53%)p0.32(16.31%)d0.62(32.16%)	0.001271007	1.648069599 Hartree
79	RY*(6)C4 s(6.14%)p0.16(0.97%)d15.13(92.89%)	0.000478308	2.620992949 Hartree
80	RY*(7)C4 s(14.31%)p0.34(4.83%)d5.65(80.86%)	0.000292406	2.139172697 Hartree
81	RY*(8)C4 s(16.39%)p0.47(7.68%)d4.63(75.93%)	0.000093212	2.484965221 Hartree
82	RY*(9)C4 s(78.68%)p0.07(5.87%)d0.20(15.46%)	0.000065705	4.078762884 Hartree
83	RY*(10)C4 s(3.28%)p0.73(2.39%)d28.74(94.33%)	0.000017948	2.583143428 Hartree
84	RY*(1)C5 s(0.77%)p99.99(96.25%)d3.84(2.97%)	0.002642532	0.973029064 Hartree
85	RY*(2)C5 s(20.21%)p3.86(78.02%)d0.09(1.76%)	0.000741465	0.920258784 Hartree
86	RY*(3)C5 s(0.01%)p1.00(70.65%)d0.42(29.34%)	0.000363751	1.361773182 Hartree
87	RY*(4)C5 s(33.56%)p0.43(14.33%)d1.55(52.11%)	0.000124715	1.865148715 Hartree
88	RY*(5)C5 s(41.99%)p0.21(8.93%)d1.17(49.08%)	0.000012613	1.908705961 Hartree
89	RY*(6)C5 s(99.60%)p0.00(0.14%)d0.00(0.27%)	0.000006015	4.643083034 Hartree
90	RY*(7)C5 s(1.52%)p0.62(0.94%)d64.10(97.54%)	0.000008280	2.289532541 Hartree
91	RY*(8)C5 s(0.90%)p3.61(3.24%)d99.99(95.86%)	0.000004627	2.308223875 Hartree
92	RY*(9)C5 s(0.01%)p99.99(5.33%)d99.99(94.66%)	0.000009964	2.263964087 Hartree
93	RY*(10)C5 s(1.44%)p15.75(22.62%)d52.86(75.94%)	0.000014053	2.028731816 Hartree
94	RY*(1)H6 s(100.00%)	0.001080021	0.814648821 Hartree
95	RY*(1)H7 s(100.00%)	0.000526503	0.828256456 Hartree
96	RY*(1)H8 s(100.00%)	0.000873967	0.851056847 Hartree
97	RY*(1)O9 s(0.05%)p99.99(98.75%)d23.27(1.20%)	0.003834233	1.505528194 Hartree
98	RY*(2)O9 s(47.68%)p0.13(6.37%)d0.96(45.95%)	0.000324516	2.287493866 Hartree
99	RY*(3)O9 s(1.37%)p66.99(91.93%)d4.88(6.69%)	0.000081207	1.392657420 Hartree
100	RY*(4)O9 s(34.55%)p0.17(5.84%)d1.73(59.61%)	0.000062088	2.452531319 Hartree
101	RY*(5)O9 s(19.58%)p3.62(70.86%)d0.49(9.56%)	0.000059901	1.380438802 Hartree
102	RY*(6)O9 s(28.36%)p0.06(1.67%)d2.47(69.97%)	0.000017393	2.630261691 Hartree
103	RY*(7)O9 s(38.32%)p0.30(11.37%)d1.31(50.30%)	0.000011985	3.162431492 Hartree
104	RY*(8)O9 s(7.82%)p0.52(4.07%)d11.26(88.11%)	0.000004709	2.466997989 Hartree
105	RY*(9)O9 s(21.36%)p0.34(7.31%)d3.34(71.32%)	0.000009296	2.231575992 Hartree
106	RY*(10)O9 s(0.95%)p3.06(2.92%)d99.99(96.13%)	0.000006509	2.218168777 Hartree
107	RY*(1)H10 s(100.00%)	0.001155563	0.820900741 Hartree
108	RY*(1)H11 s(100.00%)	0.000709173	0.822095711 Hartree
109	RY*(1)O12 s(0.52%)p99.99(97.98%)d2.87(1.50%)	0.003532408	1.541038185 Hartree
110	RY*(2)O12 s(38.87%)p0.17(6.51%)d1.41(54.62%)	0.000276766	2.430932400 Hartree
111	RY*(3)O12 s(4.40%)p21.11(92.84%)d0.63(2.76%)	0.000095433	1.345934573 Hartree
112	RY*(4)O12 s(15.11%)p5.00(75.50%)d0.62(9.38%)	0.000059786	1.276063395 Hartree
113	RY*(5)O12 s(5.91%)p1.05(6.22%)d14.87(87.87%)	0.000045439	2.168439124 Hartree
114	RY*(6)O12 s(85.52%)p0.01(0.90%)d0.16(13.59%)	0.000022191	3.133880293 Hartree
115	RY*(7)O12 s(37.60%)p0.49(18.41%)d1.17(43.99%)	0.000021721	3.190120846 Hartree
116	RY*(8)O12 s(1.10%)p0.94(1.04%)d89.01(97.86%)	0.000005034	2.119137456 Hartree
117	RY*(9)O12 s(8.77%)p0.09(0.75%)d10.31(90.48%)	0.000001767	2.299964455 Hartree
118	RY*(10)O12 s(2.26%)p0.44(1.00%)d42.90(96.74%)	0.000002872	2.204292563 Hartree
119	RY*(1)H13 s(100.00%)	0.001099600	0.811021006 Hartree
120	RY*(1)H14 s(100.00%)	0.000509161	0.824067124 Hartree
121	RY*(1)H15 s(100.00%)	0.000510792	0.823092416 Hartree

Display Range		- / 121
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1195, 1196	1.991619274	-0.866060788 Hartree
2	BD(1)C1-H13	1197, 1198	1.989943155	-0.690746135 Hartree
3	BD(1)C1-H14	1199, 1200	1.977136912	-0.689229508 Hartree
4	BD(1)C1-H15	1201, 1202	1.979077542	-0.690328908 Hartree
5	BD(1)C2-C3	1203, 1204	1.980250204	-0.854025468 Hartree
6	BD(1)C2-O12	1205, 1206	1.996947697	-1.384471125 Hartree
7	BD(2)C2-O12	1207, 1208	1.988088758	-0.524537740 Hartree
8	BD(1)C3-C4	1209, 1210	1.986839614	-0.856094801 Hartree
9	BD(1)C3-H10	1211, 1212	1.969841293	-0.691354880 Hartree
10	BD(1)C3-H11	1213, 1214	1.970089233	-0.697860578 Hartree
11	BD(1)C4-C5	1215, 1216	1.992157358	-0.858414998 Hartree
12	BD(1)C4-O9	1217, 1218	1.997238671	-1.378775540 Hartree
13	BD(2)C4-O9	1219, 1220	1.988555750	-0.515996202 Hartree
14	BD(1)C5-H6	1221, 1222	1.990434402	-0.686734650 Hartree
15	BD(1)C5-H7	1223, 1224	1.976997684	-0.685253037 Hartree
16	BD(1)C5-H8	1225, 1226	1.979228933	-0.686903395 Hartree
17	CR(1)C1	1227	1.999349299	-11.095880037 Hartree
18	CR(1)C2	1228	1.999379834	-11.223960021 Hartree
19	CR(1)C3	1229	1.999125599	-11.103847360 Hartree
20	CR(1)C4	1230	1.999379348	-11.213353638 Hartree
21	CR(1)C5	1231	1.999339947	-11.090419610 Hartree
22	CR(1)O9	1232	1.999773437	-20.288154727 Hartree
23	CR(1)O12	1233	1.999771897	-20.296506690 Hartree
24	LP(1)O9	1234	1.978029021	-0.942979878 Hartree
25	LP(2)O9	1235	1.929038312	-0.456070886 Hartree
26	LP(1)O12	1236	1.977797523	-0.951163921 Hartree
27	LP(2)O12	1237	1.926124938	-0.463461768 Hartree
28	RY*(1)C1	1238	0.002682432	0.958350202 Hartree
29	RY*(2)C1	1239	0.000649980	1.024155269 Hartree
30	RY*(3)C1	1240	0.000375811	1.347329674 Hartree
31	RY*(4)C1	1241	0.000107484	1.797425246 Hartree
32	RY*(5)C1	1242	0.000005762	4.616512173 Hartree
33	RY*(6)C1	1243	0.000012539	2.146473760 Hartree
34	RY*(7)C1	1244	0.000015050	2.318241544 Hartree
35	RY*(8)C1	1245	0.000000923	2.312639819 Hartree
36	RY*(9)C1	1246	0.000008013	1.963620617 Hartree
37	RY*(10)C1	1247	0.000005222	2.033490940 Hartree
38	RY*(1)C2	1248	0.018099443	0.936945858 Hartree
39	RY*(2)C2	1249	0.004177000	2.086004042 Hartree
40	RY*(3)C2	1250	0.003204968	1.319390147 Hartree
41	RY*(4)C2	1251	0.001909101	1.854759155 Hartree
42	RY*(5)C2	1252	0.000616893	2.552328507 Hartree
43	RY*(6)C2	1253	0.000338056	1.461213888 Hartree
44	RY*(7)C2	1254	0.000269328	2.140482586 Hartree
45	RY*(8)C2	1255	0.000061562	4.074152910 Hartree
46	RY*(9)C2	1256	0.000019510	2.073120551 Hartree
47	RY*(10)C2	1257	0.000007605	2.740180442 Hartree
48	RY*(1)C3	1258	0.004183240	1.145910687 Hartree
49	RY*(2)C3	1259	0.002931710	0.988661066 Hartree
50	RY*(3)C3	1260	0.000655466	1.255273047 Hartree
51	RY*(4)C3	1261	0.000410853	1.646825664 Hartree
52	RY*(5)C3	1262	0.000138234	2.220831658 Hartree
53	RY*(6)C3	1263	0.000112755	2.291506330 Hartree
54	RY*(7)C3	1264	0.000070241	2.411618249 Hartree
55	RY*(8)C3	1265	0.000032513	2.427986308 Hartree
56	RY*(9)C3	1266	0.000011878	4.640450694 Hartree
57	RY*(10)C3	1267	0.000009319	2.354930378 Hartree
58	RY*(1)C4	1268	0.018240544	0.915868536 Hartree
59	RY*(2)C4	1269	0.005571245	1.094775403 Hartree
60	RY*(3)C4	1270	0.004449612	1.979313274 Hartree
61	RY*(4)C4	1271	0.001930630	1.918952044 Hartree
62	RY*(5)C4	1272	0.001271007	1.648069599 Hartree
63	RY*(6)C4	1273	0.000478308	2.620992949 Hartree
64	RY*(7)C4	1274	0.000292406	2.139172697 Hartree
65	RY*(8)C4	1275	0.000093212	2.484965221 Hartree
66	RY*(9)C4	1276	0.000065705	4.078762884 Hartree
67	RY*(10)C4	1277	0.000017948	2.583143428 Hartree
68	RY*(1)C5	1278	0.002642532	0.973029064 Hartree
69	RY*(2)C5	1279	0.000741465	0.920258784 Hartree
70	RY*(3)C5	1280	0.000363751	1.361773182 Hartree
71	RY*(4)C5	1281	0.000124715	1.865148715 Hartree
72	RY*(5)C5	1282	0.000012613	1.908705961 Hartree
73	RY*(6)C5	1283	0.000006015	4.643083034 Hartree
74	RY*(7)C5	1284	0.000008280	2.289532541 Hartree
75	RY*(8)C5	1285	0.000004627	2.308223875 Hartree
76	RY*(9)C5	1286	0.000009964	2.263964087 Hartree
77	RY*(10)C5	1287	0.000014053	2.028731816 Hartree
78	RY*(1)H6	1288	0.001080021	0.814648821 Hartree
79	RY*(1)H7	1289	0.000526503	0.828256456 Hartree
80	RY*(1)H8	1290	0.000873967	0.851056847 Hartree
81	RY*(1)O9	1291	0.003834233	1.505528194 Hartree
82	RY*(2)O9	1292	0.000324516	2.287493866 Hartree
83	RY*(3)O9	1293	0.000081207	1.392657420 Hartree
84	RY*(4)O9	1294	0.000062088	2.452531319 Hartree
85	RY*(5)O9	1295	0.000059901	1.380438802 Hartree
86	RY*(6)O9	1296	0.000017393	2.630261691 Hartree
87	RY*(7)O9	1297	0.000011985	3.162431492 Hartree
88	RY*(8)O9	1298	0.000004709	2.466997989 Hartree
89	RY*(9)O9	1299	0.000009296	2.231575992 Hartree
90	RY*(10)O9	1300	0.000006509	2.218168777 Hartree
91	RY*(1)H10	1301	0.001155563	0.820900741 Hartree
92	RY*(1)H11	1302	0.000709173	0.822095711 Hartree
93	RY*(1)O12	1303	0.003532408	1.541038185 Hartree
94	RY*(2)O12	1304	0.000276766	2.430932400 Hartree
95	RY*(3)O12	1305	0.000095433	1.345934573 Hartree
96	RY*(4)O12	1306	0.000059786	1.276063395 Hartree
97	RY*(5)O12	1307	0.000045439	2.168439124 Hartree
98	RY*(6)O12	1308	0.000022191	3.133880293 Hartree
99	RY*(7)O12	1309	0.000021721	3.190120846 Hartree
100	RY*(8)O12	1310	0.000005034	2.119137456 Hartree
101	RY*(9)O12	1311	0.000001767	2.299964455 Hartree
102	RY*(10)O12	1312	0.000002872	2.204292563 Hartree
103	RY*(1)H13	1313	0.001099600	0.811021006 Hartree
104	RY*(1)H14	1314	0.000509161	0.824067124 Hartree
105	RY*(1)H15	1315	0.000510792	0.823092416 Hartree
106	BD*(1)C1-C2		0.036149551	0.651084242 Hartree
107	BD*(1)C1-H13		0.003602315	0.716585464 Hartree
108	BD*(1)C1-H14		0.004129328	0.696162602 Hartree
109	BD*(1)C1-H15		0.004210079	0.698852012 Hartree
110	BD*(1)C2-C3		0.047335765	0.625508117 Hartree
111	BD*(1)C2-O12		0.012083384	0.858043343 Hartree
112	BD*(2)C2-O12		0.062890089	0.205492539 Hartree
113	BD*(1)C3-C4		0.043851427	0.640631429 Hartree
114	BD*(1)C3-H10		0.007180379	0.697079447 Hartree
115	BD*(1)C3-H11		0.008092587	0.691736962 Hartree
116	BD*(1)C4-C5		0.038082560	0.655025990 Hartree
117	BD*(1)C4-O9		0.012410776	0.868235488 Hartree
118	BD*(2)C4-O9		0.052693616	0.218489388 Hartree
119	BD*(1)C5-H6		0.003875237	0.718509474 Hartree
120	BD*(1)C5-H7		0.004362637	0.697006754 Hartree
121	BD*(1)C5-H8		0.005093068	0.706705794 Hartree

YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6