WebMO Job Summary

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C3H6O2
Symmetry	CS
Basis	6-31G(d)
RHF Energy	-266.832875012 Hartree
MP2 Energy	-267.57323713411 Hartree
Dipole Moment	1.9574 Debye
Server	batch (369253)
CPU time	4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	10.0730121	0.33599951671
b	4.1807919	0.13945620673
c	3.0679589	0.10233609346

Atom	Symbol	Charge
1	C	-0.561823
2	C	0.773174
3	O	-0.617257
4	C	-0.182972
5	H	0.182954
6	H	0.185645
7	H	0.185645
8	O	-0.581189
9	H	0.203883
10	H	0.203883
11	H	0.208057

Display Range		- / 87
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.60896 Hartree
2	-	2	-20.55228 Hartree
3	-	2	-11.38569 Hartree
4	-	2	-11.28594 Hartree
5	-	2	-11.24204 Hartree
6	-	2	-1.45131 Hartree
7	-	2	-1.34953 Hartree
8	-	2	-1.03297 Hartree
9	-	2	-0.94511 Hartree
10	-	2	-0.77400 Hartree
11	-	2	-0.68920 Hartree
12	-	2	-0.67075 Hartree
13	-	2	-0.66967 Hartree
14	-	2	-0.59292 Hartree
15	-	2	-0.58762 Hartree
16	-	2	-0.55606 Hartree
17	-	2	-0.52681 Hartree
18	-	2	-0.51844 Hartree
19	-	2	-0.45685 Hartree
20	-	2	-0.44443 Hartree
21	-	0	0.18272 Hartree
22	-	0	0.24672 Hartree
23	-	0	0.26315 Hartree
24	-	0	0.29192 Hartree
25	-	0	0.31055 Hartree
26	-	0	0.31163 Hartree
27	-	0	0.33197 Hartree
28	-	0	0.34404 Hartree
29	-	0	0.40532 Hartree
30	-	0	0.49279 Hartree
31	-	0	0.52933 Hartree
32	-	0	0.72838 Hartree
33	-	0	0.72871 Hartree
34	-	0	0.75617 Hartree
35	-	0	0.77748 Hartree
36	-	0	0.80448 Hartree
37	-	0	0.81392 Hartree
38	-	0	0.85854 Hartree
39	-	0	0.90777 Hartree
40	-	0	0.95149 Hartree
41	-	0	1.03442 Hartree
42	-	0	1.10561 Hartree
43	-	0	1.11524 Hartree
44	-	0	1.11668 Hartree
45	-	0	1.12568 Hartree
46	-	0	1.17998 Hartree
47	-	0	1.18876 Hartree
48	-	0	1.20217 Hartree
49	-	0	1.22031 Hartree
50	-	0	1.27826 Hartree
51	-	0	1.35588 Hartree
52	-	0	1.36486 Hartree
53	-	0	1.37582 Hartree
54	-	0	1.49280 Hartree
55	-	0	1.63810 Hartree
56	-	0	1.65733 Hartree
57	-	0	1.71654 Hartree
58	-	0	1.79349 Hartree
59	-	0	1.79536 Hartree
60	-	0	1.92623 Hartree
61	-	0	1.99210 Hartree
62	-	0	2.05909 Hartree
63	-	0	2.09938 Hartree
64	-	0	2.12598 Hartree
65	-	0	2.19663 Hartree
66	-	0	2.27997 Hartree
67	-	0	2.33302 Hartree
68	-	0	2.35600 Hartree
69	-	0	2.42118 Hartree
70	-	0	2.44664 Hartree
71	-	0	2.51780 Hartree
72	-	0	2.54472 Hartree
73	-	0	2.64934 Hartree
74	-	0	2.65898 Hartree
75	-	0	2.70795 Hartree
76	-	0	2.78449 Hartree
77	-	0	2.94068 Hartree
78	-	0	3.00915 Hartree
79	-	0	3.06895 Hartree
80	-	0	3.29394 Hartree
81	-	0	3.36350 Hartree
82	-	0	3.47353 Hartree
83	-	0	4.38249 Hartree
84	-	0	4.46959 Hartree
85	-	0	4.57170 Hartree
86	-	0	4.68088 Hartree
87	-	0	4.86749 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.74223
2	C	0.98705
3	O	-0.65572
4	C	-0.24286
5	H	0.20636
6	H	0.20578
7	H	0.20578
8	O	-0.70502
9	H	0.24740
10	H	0.24740
11	H	0.24605

Display Range		- / 87
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999341949	-11.103874553 Hartree
2	C1 Val(2S)	1.131744946	-0.329156681 Hartree
3	C1 Ryd(3S)	0.000446622	1.505890866 Hartree
4	C1 Ryd(4S)	0.000009781	4.647481518 Hartree
5	C1 Val(2p)	1.168951541	-0.094651469 Hartree
6	C1 Ryd(3p)	0.001612387	0.791671845 Hartree
7	C1 Val(2p)	1.181390388	-0.094687859 Hartree
8	C1 Ryd(3p)	0.001935465	0.820136190 Hartree
9	C1 Val(2p)	1.250531667	-0.105977902 Hartree
10	C1 Ryd(3p)	0.000408450	0.819527907 Hartree
11	C1 Ryd(3d)	0.001897623	2.529265803 Hartree
12	C1 Ryd(3d)	0.001604364	2.478029825 Hartree
13	C1 Ryd(3d)	0.000320749	2.063742127 Hartree
14	C1 Ryd(3d)	0.000644761	2.423798296 Hartree
15	C1 Ryd(3d)	0.001391804	2.442932873 Hartree
16	C2 Cor(1S)	1.999468967	-11.262575439 Hartree
17	C2 Val(2S)	0.783512782	-0.124088350 Hartree
18	C2 Ryd(3S)	0.004341467	1.451913553 Hartree
19	C2 Ryd(4S)	0.000362793	3.733623064 Hartree
20	C2 Val(2p)	0.792662491	0.087471165 Hartree
21	C2 Ryd(3p)	0.021120200	1.005858959 Hartree
22	C2 Val(2p)	0.747000392	0.075204067 Hartree
23	C2 Ryd(3p)	0.007554130	0.964584364 Hartree
24	C2 Val(2p)	0.641146271	-0.005302235 Hartree
25	C2 Ryd(3p)	0.002325612	0.785386302 Hartree
26	C2 Ryd(3d)	0.004654749	3.007869939 Hartree
27	C2 Ryd(3d)	0.002606249	2.531064270 Hartree
28	C2 Ryd(3d)	0.001897631	2.225418044 Hartree
29	C2 Ryd(3d)	0.003496213	2.785766252 Hartree
30	C2 Ryd(3d)	0.000797560	2.648623764 Hartree
31	O3 Cor(1S)	1.999738391	-20.389910244 Hartree
32	O3 Val(2S)	1.628143757	-1.133917040 Hartree
33	O3 Ryd(3S)	0.001502876	1.846142019 Hartree
34	O3 Ryd(4S)	0.000084198	4.208197352 Hartree
35	O3 Val(2p)	1.737149527	-0.475184609 Hartree
36	O3 Ryd(3p)	0.001762977	1.501167392 Hartree
37	O3 Val(2p)	1.422803225	-0.379900401 Hartree
38	O3 Ryd(3p)	0.000995036	1.612183212 Hartree
39	O3 Val(2p)	1.854237751	-0.488417141 Hartree
40	O3 Ryd(3p)	0.002258035	1.331560945 Hartree
41	O3 Ryd(3d)	0.002236535	2.936427454 Hartree
42	O3 Ryd(3d)	0.001640219	2.184110047 Hartree
43	O3 Ryd(3d)	0.000609947	2.286737958 Hartree
44	O3 Ryd(3d)	0.001472051	2.633332291 Hartree
45	O3 Ryd(3d)	0.001080654	2.593312755 Hartree
46	C4 Cor(1S)	1.999437167	-11.170217962 Hartree
47	C4 Val(2S)	1.100957321	-0.302232872 Hartree
48	C4 Ryd(3S)	0.001509624	1.353131333 Hartree
49	C4 Ryd(4S)	0.000026875	4.599457142 Hartree
50	C4 Val(2p)	0.974149166	-0.025911818 Hartree
51	C4 Ryd(3p)	0.003487872	0.774214066 Hartree
52	C4 Val(2p)	0.930288491	-0.023813610 Hartree
53	C4 Ryd(3p)	0.003525006	0.894923284 Hartree
54	C4 Val(2p)	1.219877329	-0.086018105 Hartree
55	C4 Ryd(3p)	0.000358861	0.787554170 Hartree
56	C4 Ryd(3d)	0.003057311	2.530466960 Hartree
57	C4 Ryd(3d)	0.002607676	2.495490446 Hartree
58	C4 Ryd(3d)	0.000493955	2.059734148 Hartree
59	C4 Ryd(3d)	0.001133505	2.273681371 Hartree
60	C4 Ryd(3d)	0.001949322	2.417447743 Hartree
61	H5 Val(1S)	0.793186872	0.157344341 Hartree
62	H5 Ryd(2S)	0.000455033	0.762091353 Hartree
63	H6 Val(1S)	0.793199318	0.153898284 Hartree
64	H6 Ryd(2S)	0.001018375	0.798720233 Hartree
65	H7 Val(1S)	0.793199318	0.153898284 Hartree
66	H7 Ryd(2S)	0.001018375	0.798720233 Hartree
67	O8 Cor(1S)	1.999765122	-20.277290255 Hartree
68	O8 Val(2S)	1.702919295	-1.140423706 Hartree
69	O8 Ryd(3S)	0.000337009	2.184620992 Hartree
70	O8 Ryd(4S)	0.000107335	3.672750883 Hartree
71	O8 Val(2p)	1.613119162	-0.418298686 Hartree
72	O8 Ryd(3p)	0.000359505	1.717838372 Hartree
73	O8 Val(2p)	1.869999157	-0.427644743 Hartree
74	O8 Ryd(3p)	0.002050126	1.479475831 Hartree
75	O8 Val(2p)	1.494178517	-0.310731341 Hartree
76	O8 Ryd(3p)	0.000449517	1.320414839 Hartree
77	O8 Ryd(3d)	0.005918192	2.379027526 Hartree
78	O8 Ryd(3d)	0.007011579	2.166828374 Hartree
79	O8 Ryd(3d)	0.000354714	2.112165911 Hartree
80	O8 Ryd(3d)	0.006531418	2.600512542 Hartree
81	O8 Ryd(3d)	0.001922730	2.339387555 Hartree
82	H9 Val(1S)	0.751969408	0.158124353 Hartree
83	H9 Ryd(2S)	0.000627091	0.803710290 Hartree
84	H10 Val(1S)	0.751969408	0.158124353 Hartree
85	H10 Ryd(2S)	0.000627091	0.803710290 Hartree
86	H11 Val(1S)	0.753276339	0.175167623 Hartree
87	H11 Ryd(2S)	0.000675332	0.804354041 Hartree

Display Range		- / 87
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.18%)p2.82(73.69%)d0.00(0.13%)	1.035064287	-0.119990024 Hartree
2	BD(1)C2(C1) 2s(38.57%)p1.59(61.30%)d0.00(0.13%)	0.993030130	-0.105222942 Hartree
3	BD(1)C1(H9) 1s(24.40%)p3.09(75.49%)d0.00(0.11%)	1.232803882	-0.160605414 Hartree
4	BD(1)H9(C1) 9s(100.00%)	0.751969317	0.158366393 Hartree
5	BD(1)C1(H10) 1s(24.40%)p3.09(75.49%)d0.00(0.11%)	1.232803882	-0.160605414 Hartree
6	BD(1)H10(C1) 10s(100.00%)	0.751969317	0.158366393 Hartree
7	BD(1)C1(H11) 1s(25.03%)p2.99(74.86%)d0.00(0.11%)	1.238850576	-0.156417440 Hartree
8	BD(1)H11(C1) 11s(100.00%)	0.753276331	0.175238652 Hartree
9	BD(1)C2(O3) 2s(27.48%)p2.62(72.08%)d0.02(0.44%)	0.655476745	0.076243502 Hartree
10	BD(1)O3(C2) 3s(32.47%)p2.08(67.42%)d0.00(0.11%)	1.419256519	-0.611776344 Hartree
11	BD(1)C2(O8) 2s(33.96%)p1.94(65.84%)d0.01(0.20%)	0.681866734	0.129000545 Hartree
12	BD(1)O8(C2) 8s(42.44%)p1.34(57.04%)d0.01(0.51%)	1.334267834	-0.618477874 Hartree
13	BD(2)C2(O8) 2s(0.00%)p1.00(99.63%)d0.00(0.37%)	0.642353361	-0.002608754 Hartree
14	BD(2)O8(C2) 8s(0.00%)p1.00(99.52%)d0.00(0.48%)	1.501566531	-0.315648719 Hartree
15	BD(1)O3(C4) 3s(29.18%)p2.42(70.70%)d0.00(0.12%)	1.401090774	-0.570637473 Hartree
16	BD(1)C4(O3) 4s(19.92%)p4.00(79.67%)d0.02(0.42%)	0.601941284	0.049241917 Hartree
17	BD(1)C4(H5) 4s(26.16%)p2.82(73.70%)d0.01(0.15%)	1.205679738	-0.140264780 Hartree
18	BD(1)H5(C4) 5s(100.00%)	0.793186433	0.157851949 Hartree
19	BD(1)C4(H6) 4s(27.01%)p2.70(72.85%)d0.01(0.14%)	1.214158476	-0.150882706 Hartree
20	BD(1)H6(C4) 6s(100.00%)	0.793195850	0.155328803 Hartree
21	BD(1)C4(H7) 4s(27.01%)p2.70(72.85%)d0.01(0.14%)	1.214158476	-0.150882706 Hartree
22	BD(1)H7(C4) 7s(100.00%)	0.793195850	0.155328803 Hartree
23	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999340937	-11.103980865 Hartree
24	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999466251	-11.262843542 Hartree
25	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999738068	-20.390931539 Hartree
26	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999435553	-11.170102072 Hartree
27	CR(1)O8 s(100.00%)p0.00(0.00%)	1.999762961	-20.278920193 Hartree
28	LP(1)O3 s(38.32%)p1.61(61.62%)d0.00(0.06%)	1.972676767	-0.803271991 Hartree
29	LP(2)O3 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.856378599	-0.489729494 Hartree
30	LP(1)O8 s(57.49%)p0.74(42.43%)d0.00(0.08%)	1.976647743	-0.935932112 Hartree
31	LP(2)O8 s(0.01%)p1.00(99.70%)d0.00(0.29%)	1.889539835	-0.432517083 Hartree
32	RY*(1)C1 s(0.94%)p99.99(97.16%)d2.02(1.90%)	0.002112632	0.923422192 Hartree
33	RY*(2)C1 s(36.57%)p1.68(61.49%)d0.05(1.95%)	0.000632414	1.086455254 Hartree
34	RY*(3)C1 s(0.00%)p1.00(71.99%)d0.39(28.01%)	0.000371949	1.296197197 Hartree
35	RY*(4)C1 s(37.87%)p0.68(25.86%)d0.96(36.27%)	0.000151859	1.721443045 Hartree
36	RY*(5)C1 s(0.02%)p99.99(4.06%)d99.99(95.92%)	0.000049453	2.389205570 Hartree
37	RY*(6)C1 s(0.00%)p1.00(13.13%)d6.62(86.87%)	0.000024282	2.156910393 Hartree
38	RY*(7)C1 s(38.31%)p0.17(6.37%)d1.44(55.32%)	0.000020937	2.761484296 Hartree
39	RY*(8)C1 s(0.00%)p1.00(15.02%)d5.66(84.98%)	0.000000909	1.902754258 Hartree
40	RY*(9)C1 s(84.14%)p0.06(5.09%)d0.13(10.77%)	0.000001552	3.916918689 Hartree
41	RY*(10)C1 s(2.14%)p0.14(0.30%)d45.55(97.55%)	0.000002946	2.340937047 Hartree
42	RY*(1)C2 s(7.20%)p12.79(92.08%)d0.10(0.72%)	0.022219809	0.943636533 Hartree
43	RY*(2)C2 s(13.30%)p3.86(51.26%)d2.67(35.44%)	0.007764243	1.646437325 Hartree
44	RY*(3)C2 s(0.00%)p1.00(6.52%)d14.33(93.48%)	0.003891554	2.373869652 Hartree
45	RY*(4)C2 s(6.44%)p3.73(24.03%)d10.79(69.53%)	0.003346542	2.470747827 Hartree
46	RY*(5)C2 s(0.00%)p1.00(68.28%)d0.46(31.72%)	0.001588636	1.230873230 Hartree
47	RY*(6)C2 s(0.52%)p13.96(7.22%)d99.99(92.26%)	0.001056783	2.583204145 Hartree
48	RY*(7)C2 s(75.12%)p0.32(24.17%)d0.01(0.71%)	0.000530148	2.285763592 Hartree
49	RY*(8)C2 s(96.86%)p0.02(1.87%)d0.01(1.27%)	0.000201067	2.921308789 Hartree
50	RY*(9)C2 s(0.00%)p1.00(25.57%)d2.91(74.43%)	0.000142212	1.934432253 Hartree
51	RY*(10)C2 s(0.55%)p0.26(0.15%)d99.99(99.30%)	0.000013292	2.685975565 Hartree
52	RY*(1)O3 s(47.14%)p1.05(49.57%)d0.07(3.29%)	0.002532375	1.447885833 Hartree
53	RY*(2)O3 s(0.00%)p1.00(97.06%)d0.03(2.94%)	0.002317024	1.336526059 Hartree
54	RY*(3)O3 s(7.86%)p9.81(77.11%)d1.91(15.03%)	0.001112018	1.972513565 Hartree
55	RY*(4)O3 s(52.42%)p0.74(38.54%)d0.17(9.05%)	0.000487866	2.081342129 Hartree
56	RY*(5)O3 s(3.22%)p3.69(11.90%)d26.36(84.88%)	0.000047745	2.826740083 Hartree
57	RY*(6)O3 s(0.00%)p1.00(1.05%)d94.59(98.95%)	0.000046097	2.273339437 Hartree
58	RY*(7)O3 s(0.00%)p1.00(2.01%)d48.82(97.99%)	0.000004232	2.193855808 Hartree
59	RY*(8)O3 s(88.93%)p0.10(8.95%)d0.02(2.11%)	0.000012537	4.088961673 Hartree
60	RY*(9)O3 s(0.22%)p58.66(13.07%)d99.99(86.70%)	0.000006636	2.433145809 Hartree
61	RY*(10)O3 s(0.24%)p4.78(1.12%)d99.99(98.64%)	0.000007922	2.477878437 Hartree
62	RY*(1)C4 s(13.67%)p5.73(78.33%)d0.59(8.01%)	0.003717882	1.150354888 Hartree
63	RY*(2)C4 s(5.89%)p15.26(89.88%)d0.72(4.24%)	0.001740078	0.857344878 Hartree
64	RY*(3)C4 s(0.00%)p1.00(20.45%)d3.89(79.55%)	0.001351098	1.996610008 Hartree
65	RY*(4)C4 s(0.55%)p15.74(8.61%)d99.99(90.84%)	0.000464912	2.264779453 Hartree
66	RY*(5)C4 s(52.98%)p0.09(4.95%)d0.79(42.07%)	0.000143632	1.802779409 Hartree
67	RY*(6)C4 s(0.00%)p1.00(70.49%)d0.42(29.51%)	0.000063513	1.221914456 Hartree
68	RY*(7)C4 s(97.72%)p0.01(0.74%)d0.02(1.54%)	0.000001608	4.510451883 Hartree
69	RY*(8)C4 s(0.00%)p1.00(9.23%)d9.83(90.77%)	0.000000465	2.116550699 Hartree
70	RY*(9)C4 s(27.50%)p0.64(17.55%)d2.00(54.95%)	0.000000964	1.844890640 Hartree
71	RY*(10)C4 s(1.60%)p0.45(0.71%)d61.25(97.69%)	0.000001803	2.375120328 Hartree
72	RY*(1)H5 s(100.00%)	0.000455472	0.761583744 Hartree
73	RY*(1)H6 s(100.00%)	0.001021842	0.797289713 Hartree
74	RY*(1)H7 s(100.00%)	0.001021842	0.797289713 Hartree
75	RY*(1)O8 s(7.99%)p10.69(85.41%)d0.83(6.60%)	0.002360143	1.723386239 Hartree
76	RY*(2)O8 s(0.00%)p1.00(95.06%)d0.05(4.94%)	0.000420057	1.384731350 Hartree
77	RY*(3)O8 s(15.49%)p0.79(12.24%)d4.66(72.27%)	0.000215261	2.777468525 Hartree
78	RY*(4)O8 s(29.82%)p0.14(4.13%)d2.21(66.05%)	0.000117553	2.336103035 Hartree
79	RY*(5)O8 s(40.66%)p1.12(45.58%)d0.34(13.76%)	0.000090059	1.770105668 Hartree
80	RY*(6)O8 s(33.74%)p1.00(33.80%)d0.96(32.45%)	0.000013679	3.727496710 Hartree
81	RY*(7)O8 s(0.00%)p1.00(3.25%)d29.73(96.75%)	0.000003001	2.115236509 Hartree
82	RY*(8)O8 s(0.00%)p1.00(2.17%)d45.05(97.83%)	0.000004737	2.104358642 Hartree
83	RY*(9)O8 s(71.96%)p0.18(13.19%)d0.21(14.85%)	0.000009332	1.844436494 Hartree
84	RY*(10)O8 s(0.39%)p16.77(6.47%)d99.99(93.14%)	0.000004651	2.196806904 Hartree
85	RY*(1)H9 s(100.00%)	0.000627182	0.803468250 Hartree
86	RY*(1)H10 s(100.00%)	0.000627182	0.803468250 Hartree
87	RY*(1)H11 s(100.00%)	0.000675340	0.804283012 Hartree

Display Range		- / 87
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	870, 871	1.987175781	-0.870111538 Hartree
2	BD(1)C1-H9	872, 873	1.980723803	-0.697323033 Hartree
3	BD(1)C1-H10	874, 875	1.980723803	-0.697323032 Hartree
4	BD(1)C1-H11	876, 877	1.988913668	-0.696442757 Hartree
5	BD(1)C2-O3	878, 879	1.993812645	-1.172033045 Hartree
6	BD(1)C2-O8	880, 881	1.997927152	-1.383847139 Hartree
7	BD(2)C2-O8	882, 883	1.992935266	-0.521942297 Hartree
8	BD(1)O3-C4	884, 885	1.991973208	-1.045667326 Hartree
9	BD(1)C4-H5	886, 887	1.992993864	-0.710332269 Hartree
10	BD(1)C4-H6	888, 889	1.996571767	-0.710480414 Hartree
11	BD(1)C4-H7	890, 891	1.996571767	-0.710480414 Hartree
12	CR(1)C1	892	1.999340937	-11.103980865 Hartree
13	CR(1)C2	893	1.999466251	-11.262843542 Hartree
14	CR(1)O3	894	1.999738068	-20.390931539 Hartree
15	CR(1)C4	895	1.999435553	-11.170102072 Hartree
16	CR(1)O8	896	1.999762961	-20.278920193 Hartree
17	LP(1)O3	897	1.972676767	-0.803271991 Hartree
18	LP(2)O3	898	1.856378599	-0.489729494 Hartree
19	LP(1)O8	899	1.976647743	-0.935932112 Hartree
20	LP(2)O8	900	1.889539835	-0.432517083 Hartree
21	RY*(1)C1	901	0.002112632	0.923422192 Hartree
22	RY*(2)C1	902	0.000632414	1.086455254 Hartree
23	RY*(3)C1	903	0.000371949	1.296197197 Hartree
24	RY*(4)C1	904	0.000151859	1.721443045 Hartree
25	RY*(5)C1	905	0.000049453	2.389205570 Hartree
26	RY*(6)C1	906	0.000024282	2.156910393 Hartree
27	RY*(7)C1	907	0.000020937	2.761484296 Hartree
28	RY*(8)C1	908	0.000000909	1.902754258 Hartree
29	RY*(9)C1	909	0.000001552	3.916918689 Hartree
30	RY*(10)C1	910	0.000002946	2.340937047 Hartree
31	RY*(1)C2	911	0.022219809	0.943636533 Hartree
32	RY*(2)C2	912	0.007764243	1.646437325 Hartree
33	RY*(3)C2	913	0.003891554	2.373869652 Hartree
34	RY*(4)C2	914	0.003346542	2.470747827 Hartree
35	RY*(5)C2	915	0.001588636	1.230873230 Hartree
36	RY*(6)C2	916	0.001056783	2.583204145 Hartree
37	RY*(7)C2	917	0.000530148	2.285763592 Hartree
38	RY*(8)C2	918	0.000201067	2.921308789 Hartree
39	RY*(9)C2	919	0.000142212	1.934432253 Hartree
40	RY*(10)C2	920	0.000013292	2.685975565 Hartree
41	RY*(1)O3	921	0.002532375	1.447885833 Hartree
42	RY*(2)O3	922	0.002317024	1.336526059 Hartree
43	RY*(3)O3	923	0.001112018	1.972513565 Hartree
44	RY*(4)O3	924	0.000487866	2.081342129 Hartree
45	RY*(5)O3	925	0.000047745	2.826740083 Hartree
46	RY*(6)O3	926	0.000046097	2.273339437 Hartree
47	RY*(7)O3	927	0.000004232	2.193855808 Hartree
48	RY*(8)O3	928	0.000012537	4.088961673 Hartree
49	RY*(9)O3	929	0.000006636	2.433145809 Hartree
50	RY*(10)O3	930	0.000007922	2.477878437 Hartree
51	RY*(1)C4	931	0.003717882	1.150354888 Hartree
52	RY*(2)C4	932	0.001740078	0.857344878 Hartree
53	RY*(3)C4	933	0.001351098	1.996610008 Hartree
54	RY*(4)C4	934	0.000464912	2.264779453 Hartree
55	RY*(5)C4	935	0.000143632	1.802779409 Hartree
56	RY*(6)C4	936	0.000063513	1.221914456 Hartree
57	RY*(7)C4	937	0.000001608	4.510451883 Hartree
58	RY*(8)C4	938	0.000000465	2.116550699 Hartree
59	RY*(9)C4	939	0.000000964	1.844890640 Hartree
60	RY*(10)C4	940	0.000001803	2.375120328 Hartree
61	RY*(1)H5	941	0.000455472	0.761583744 Hartree
62	RY*(1)H6	942	0.001021842	0.797289713 Hartree
63	RY*(1)H7	943	0.001021842	0.797289713 Hartree
64	RY*(1)O8	944	0.002360143	1.723386239 Hartree
65	RY*(2)O8	945	0.000420057	1.384731350 Hartree
66	RY*(3)O8	946	0.000215261	2.777468525 Hartree
67	RY*(4)O8	947	0.000117553	2.336103035 Hartree
68	RY*(5)O8	948	0.000090059	1.770105668 Hartree
69	RY*(6)O8	949	0.000013679	3.727496710 Hartree
70	RY*(7)O8	950	0.000003001	2.115236509 Hartree
71	RY*(8)O8	951	0.000004737	2.104358642 Hartree
72	RY*(9)O8	952	0.000009332	1.844436494 Hartree
73	RY*(10)O8	953	0.000004651	2.196806904 Hartree
74	RY*(1)H9	954	0.000627182	0.803468250 Hartree
75	RY*(1)H10	955	0.000627182	0.803468250 Hartree
76	RY*(1)H11	956	0.000675340	0.804283012 Hartree
77	BD*(1)C1-C2		0.040918635	0.644898572 Hartree
78	BD*(1)C1-H9		0.004049395	0.695084012 Hartree
79	BD*(1)C1-H10		0.004049395	0.695084012 Hartree
80	BD*(1)C1-H11		0.003213240	0.715263969 Hartree
81	BD*(1)C2-O3		0.080920619	0.636500203 Hartree
82	BD*(1)C2-O8		0.018207415	0.894369809 Hartree
83	BD*(2)C2-O8		0.150984627	0.203684823 Hartree
84	BD*(1)O3-C4		0.011058849	0.524271770 Hartree
85	BD*(1)C4-H5		0.005872307	0.727919438 Hartree
86	BD*(1)C4-H6		0.010782559	0.714926511 Hartree
87	BD*(1)C4-H7		0.010782559	0.714926511 Hartree

A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT