WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H8O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-232.470559264 Hartree
Dipole Moment	2.6905 Debye
Server	batch (116114)
CPU time	12.1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.432834
2	C	-0.347369
3	C	0.454846
4	C	-0.527957
5	H	0.179542
6	H	0.166461
7	H	0.166463
8	O	-0.433960
9	H	0.156588
10	H	0.156595
11	H	0.139218
12	H	0.161192
13	H	0.161216

Molecular Orbitals

Display Range		- / 91
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.13595 Hartree
2	-	2	-10.27416 Hartree
3	-	2	-10.19546 Hartree
4	-	2	-10.18987 Hartree
5	-	2	-10.17588 Hartree
6	-	2	-1.03535 Hartree
7	-	2	-0.78252 Hartree
8	-	2	-0.73517 Hartree
9	-	2	-0.63945 Hartree
10	-	2	-0.52168 Hartree
11	-	2	-0.46879 Hartree
12	-	2	-0.46745 Hartree
13	-	2	-0.43591 Hartree
14	-	2	-0.42125 Hartree
15	-	2	-0.40322 Hartree
16	-	2	-0.36300 Hartree
17	-	2	-0.36110 Hartree
18	-	2	-0.35896 Hartree
19	-	2	-0.34190 Hartree
20	-	2	-0.24345 Hartree
21	-	0	-0.00976 Hartree
22	-	0	0.08509 Hartree
23	-	0	0.12210 Hartree
24	-	0	0.14729 Hartree
25	-	0	0.15451 Hartree
26	-	0	0.15915 Hartree
27	-	0	0.17278 Hartree
28	-	0	0.17502 Hartree
29	-	0	0.19531 Hartree
30	-	0	0.22013 Hartree
31	-	0	0.23570 Hartree
32	-	0	0.29927 Hartree
33	-	0	0.33667 Hartree
34	-	0	0.48706 Hartree
35	-	0	0.53479 Hartree
36	-	0	0.54808 Hartree
37	-	0	0.54837 Hartree
38	-	0	0.59190 Hartree
39	-	0	0.61627 Hartree
40	-	0	0.62916 Hartree
41	-	0	0.63374 Hartree
42	-	0	0.69832 Hartree
43	-	0	0.75939 Hartree
44	-	0	0.78582 Hartree
45	-	0	0.79426 Hartree
46	-	0	0.83897 Hartree
47	-	0	0.86071 Hartree
48	-	0	0.87914 Hartree
49	-	0	0.88862 Hartree
50	-	0	0.90488 Hartree
51	-	0	0.90542 Hartree
52	-	0	0.93213 Hartree
53	-	0	0.95470 Hartree
54	-	0	0.95967 Hartree
55	-	0	0.97760 Hartree
56	-	0	1.04739 Hartree
57	-	0	1.09402 Hartree
58	-	0	1.13683 Hartree
59	-	0	1.38501 Hartree
60	-	0	1.40854 Hartree
61	-	0	1.42561 Hartree
62	-	0	1.51747 Hartree
63	-	0	1.57165 Hartree
64	-	0	1.68500 Hartree
65	-	0	1.77630 Hartree
66	-	0	1.78015 Hartree
67	-	0	1.78602 Hartree
68	-	0	1.86419 Hartree
69	-	0	1.89870 Hartree
70	-	0	1.90913 Hartree
71	-	0	1.97057 Hartree
72	-	0	1.97278 Hartree
73	-	0	2.08853 Hartree
74	-	0	2.09539 Hartree
75	-	0	2.17301 Hartree
76	-	0	2.24006 Hartree
77	-	0	2.29501 Hartree
78	-	0	2.31872 Hartree
79	-	0	2.32461 Hartree
80	-	0	2.40902 Hartree
81	-	0	2.50191 Hartree
82	-	0	2.55826 Hartree
83	-	0	2.60557 Hartree
84	-	0	2.77278 Hartree
85	-	0	2.96546 Hartree
86	-	0	3.00604 Hartree
87	-	0	3.95561 Hartree
88	-	0	4.09340 Hartree
89	-	0	4.23604 Hartree
90	-	0	4.36658 Hartree
91	-	0	4.49511 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67841
2	C	-0.55094
3	C	0.58025
4	C	-0.76665
5	H	0.25630
6	H	0.24721
7	H	0.24721
8	O	-0.54359
9	H	0.24871
10	H	0.24871
11	H	0.23223
12	H	0.23948
13	H	0.23949

Natural Atomic Orbitals

Display Range		- / 91
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997148	-10.175857876 Hartree
2	C1 Val(2s)	1.105457083	-0.180406829 Hartree
3	C1 Ryd(3s)	0.000388663	1.263136193 Hartree
4	C1 Ryd(4s)	0.000025069	4.257167807 Hartree
5	C1 Val(2p)	1.105919247	-0.055656631 Hartree
6	C1 Ryd(3p)	0.002288409	0.629628964 Hartree
7	C1 Val(2p)	1.203488621	-0.068460893 Hartree
8	C1 Ryd(3p)	0.002043700	0.661364509 Hartree
9	C1 Val(2p)	1.253194442	-0.077756901 Hartree
10	C1 Ryd(3p)	0.001486562	0.639546785 Hartree
11	C1 Ryd(3d)	0.001182378	2.205298991 Hartree
12	C1 Ryd(3d)	0.000090950	1.815622818 Hartree
13	C1 Ryd(3d)	0.001496666	2.177609779 Hartree
14	C1 Ryd(3d)	0.000349734	1.932974261 Hartree
15	C1 Ryd(3d)	0.001000433	2.089963983 Hartree
16	C2 Cor(1s)	1.999997128	-10.195437712 Hartree
17	C2 Val(2s)	1.068076235	-0.183146687 Hartree
18	C2 Ryd(3s)	0.000683463	1.400302103 Hartree
19	C2 Ryd(4s)	0.000044853	4.309476192 Hartree
20	C2 Val(2p)	1.069764508	-0.064313667 Hartree
21	C2 Ryd(3p)	0.001683175	0.665347183 Hartree
22	C2 Val(2p)	1.165592716	-0.079888916 Hartree
23	C2 Ryd(3p)	0.000973643	0.620448166 Hartree
24	C2 Val(2p)	1.238682252	-0.096713389 Hartree
25	C2 Ryd(3p)	0.001272490	0.770089546 Hartree
26	C2 Ryd(3d)	0.000916682	2.250648823 Hartree
27	C2 Ryd(3d)	0.000322693	1.830310770 Hartree
28	C2 Ryd(3d)	0.001570792	2.172368017 Hartree
29	C2 Ryd(3d)	0.000639974	2.062514963 Hartree
30	C2 Ryd(3d)	0.000717262	2.103611772 Hartree
31	C3 Cor(1s)	1.999997417	-10.274133180 Hartree
32	C3 Val(2s)	0.864821313	-0.118729081 Hartree
33	C3 Ryd(3s)	0.004428689	1.162656456 Hartree
34	C3 Ryd(4s)	0.000200258	3.862969556 Hartree
35	C3 Val(2p)	1.002014672	-0.027515157 Hartree
36	C3 Ryd(3p)	0.004592328	0.850935372 Hartree
37	C3 Val(2p)	0.797520866	0.056019633 Hartree
38	C3 Ryd(3p)	0.018284602	0.740801756 Hartree
39	C3 Val(2p)	0.718203014	-0.108607495 Hartree
40	C3 Ryd(3p)	0.002038502	0.623283163 Hartree
41	C3 Ryd(3d)	0.003439076	2.462511638 Hartree
42	C3 Ryd(3d)	0.000274352	1.886435345 Hartree
43	C3 Ryd(3d)	0.001942119	2.111911183 Hartree
44	C3 Ryd(3d)	0.001632720	2.384497294 Hartree
45	C3 Ryd(3d)	0.000361263	2.216220018 Hartree
46	C4 Cor(1s)	1.999997170	-10.189850418 Hartree
47	C4 Val(2s)	1.137478336	-0.208879824 Hartree
48	C4 Ryd(3s)	0.000334499	1.410216385 Hartree
49	C4 Ryd(4s)	0.000017423	4.118265750 Hartree
50	C4 Val(2p)	1.146647336	-0.084115616 Hartree
51	C4 Ryd(3p)	0.001265205	0.581473905 Hartree
52	C4 Val(2p)	1.234186618	-0.092795217 Hartree
53	C4 Ryd(3p)	0.001474046	0.644318617 Hartree
54	C4 Val(2p)	1.240967916	-0.100917182 Hartree
55	C4 Ryd(3p)	0.000114007	0.632009629 Hartree
56	C4 Ryd(3d)	0.001097332	2.203842123 Hartree
57	C4 Ryd(3d)	0.000087240	1.763348227 Hartree
58	C4 Ryd(3d)	0.001482747	2.146791195 Hartree
59	C4 Ryd(3d)	0.000612262	1.998152490 Hartree
60	C4 Ryd(3d)	0.000891689	2.082768718 Hartree
61	H5 Val(1s)	0.742085372	0.106284958 Hartree
62	H5 Ryd(2s)	0.001615627	0.650847841 Hartree
63	H6 Val(1s)	0.752078341	0.079237874 Hartree
64	H6 Ryd(2s)	0.000710689	0.654226650 Hartree
65	H7 Val(1s)	0.752077885	0.079246544 Hartree
66	H7 Ryd(2s)	0.000710626	0.654211099 Hartree
67	O8 Cor(1s)	1.999999107	-19.135809746 Hartree
68	O8 Val(2s)	1.696877271	-0.658577383 Hartree
69	O8 Ryd(3s)	0.000486051	1.783171892 Hartree
70	O8 Ryd(4s)	0.000026590	3.602041829 Hartree
71	O8 Val(2p)	1.882295796	-0.249177376 Hartree
72	O8 Ryd(3p)	0.002266105	1.196447924 Hartree
73	O8 Val(2p)	1.607499175	-0.279236725 Hartree
74	O8 Ryd(3p)	0.000240189	1.228183178 Hartree
75	O8 Val(2p)	1.341103721	-0.234740650 Hartree
76	O8 Ryd(3p)	0.000246608	1.028491375 Hartree
77	O8 Ryd(3d)	0.003442111	2.162091593 Hartree
78	O8 Ryd(3d)	0.000038344	1.830177292 Hartree
79	O8 Ryd(3d)	0.003866466	2.005200454 Hartree
80	O8 Ryd(3d)	0.004023611	2.418901919 Hartree
81	O8 Ryd(3d)	0.001175415	2.057492880 Hartree
82	H9 Val(1s)	0.750044347	0.084035429 Hartree
83	H9 Ryd(2s)	0.001249935	0.659870560 Hartree
84	H10 Val(1s)	0.750040304	0.084039098 Hartree
85	H10 Ryd(2s)	0.001249900	0.659865311 Hartree
86	H11 Val(1s)	0.766952425	0.101730288 Hartree
87	H11 Ryd(2s)	0.000813462	0.656798310 Hartree
88	H12 Val(1s)	0.759369836	0.112153284 Hartree
89	H12 Ryd(2s)	0.001154332	0.669548480 Hartree
90	H13 Val(1s)	0.759353274	0.112172216 Hartree
91	H13 Ryd(2s)	0.001155097	0.669582023 Hartree

Natural Hybrid Orbitals

Display Range		- / 91
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997148	-10.175857876 Hartree
2	CR(1)C2 s(100.00%)	1.999997128	-10.195437712 Hartree
3	CR(1)C3 s(100.00%)	1.999997417	-10.274133180 Hartree
4	CR(1)C4 s(100.00%)	1.999997170	-10.189850418 Hartree
5	CR(1)O8 s(100.00%)	1.999999107	-19.135809746 Hartree
6	LP(1)O8 s(56.76%)p0.76(43.19%)d0.00(0.05%)	1.977700754	-0.538233393 Hartree
7	LP(2)O8 s(0.01%)p1.00(99.82%)d0.00(0.18%)	1.888689189	-0.251549407 Hartree
8	BD(1)C1(C2) 1s(27.95%)p2.58(71.99%)d0.00(0.05%)	0.969981225	-0.051647976 Hartree
9	BD(1)C2(C1) 2s(28.72%)p2.48(71.24%)d0.00(0.04%)	1.025821991	-0.073382106 Hartree
10	BD(1)C1(H11) 1s(23.99%)p3.17(75.93%)d0.00(0.09%)	1.227530504	-0.104086013 Hartree
11	BD(1)H11(C1) 11s(100.00%)	0.766952306	0.101959566 Hartree
12	BD(1)C1(H12) 1s(24.03%)p3.16(75.89%)d0.00(0.08%)	1.237689180	-0.104230641 Hartree
13	BD(1)H12(C1) 12s(100.00%)	0.759368608	0.112903347 Hartree
14	BD(1)C1(H13) 1s(24.03%)p3.16(75.88%)d0.00(0.08%)	1.237708088	-0.104230196 Hartree
15	BD(1)H13(C1) 13s(100.00%)	0.759352041	0.112923445 Hartree
16	BD(1)C2(C3) 2s(26.12%)p2.83(73.82%)d0.00(0.06%)	1.060729651	-0.087733388 Hartree
17	BD(1)C3(C2) 3s(34.82%)p1.87(65.12%)d0.00(0.06%)	0.994693940	-0.076929582 Hartree
18	BD(1)C2(H9) 2s(22.59%)p3.42(77.33%)d0.00(0.09%)	1.229746283	-0.123983984 Hartree
19	BD(1)H9(C2) 9s(100.00%)	0.750040723	0.085321195 Hartree
20	BD(1)C2(H10) 2s(22.59%)p3.42(77.33%)d0.00(0.09%)	1.229746654	-0.123983827 Hartree
21	BD(1)H10(C2) 10s(100.00%)	0.750036680	0.085324827 Hartree
22	BD(1)C3(C4) 3s(34.48%)p1.90(65.46%)d0.00(0.06%)	0.996172554	-0.083681089 Hartree
23	BD(1)C4(C3) 4s(27.37%)p2.65(72.56%)d0.00(0.06%)	1.052209510	-0.089674877 Hartree
24	BD(1)C3(O8) 3s(30.56%)p2.27(69.27%)d0.01(0.17%)	0.680168283	0.100450197 Hartree
25	BD(1)O8(C3) 8s(43.21%)p1.31(56.47%)d0.01(0.31%)	1.329692030	-0.394321722 Hartree
26	BD(2)C3(O8) 3s(0.00%)p1.00(99.76%)d0.00(0.24%)	0.719577610	-0.107326191 Hartree
27	BD(2)O8(C3) 8s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.345129367	-0.234860229 Hartree
28	BD(1)C4(H5) 4s(25.04%)p2.99(74.89%)d0.00(0.08%)	1.252461213	-0.124107407 Hartree
29	BD(1)H5(C4) 5s(100.00%)	0.742084010	0.107086699 Hartree
30	BD(1)C4(H6) 4s(23.78%)p3.20(76.14%)d0.00(0.08%)	1.229560381	-0.128860664 Hartree
31	BD(1)H6(C4) 6s(100.00%)	0.752077997	0.079631902 Hartree
32	BD(1)C4(H7) 4s(23.78%)p3.20(76.14%)d0.00(0.08%)	1.229564910	-0.128860046 Hartree
33	BD(1)H7(C4) 7s(100.00%)	0.752077540	0.079640659 Hartree
34	RY(1)C1 s(2.49%)p38.16(94.91%)d1.05(2.60%)	0.003409171	0.797720197 Hartree
35	RY(2)C1 s(0.00%)p1.00(86.81%)d0.15(13.19%)	0.001618162	0.865736482 Hartree
36	RY(3)C1 s(2.76%)p24.42(67.33%)d10.85(29.91%)	0.000266129	1.085582774 Hartree
37	RY(4)C1 s(77.19%)p0.06(4.39%)d0.24(18.42%)	0.000132590	1.725353768 Hartree
38	RY(5)C1 s(7.91%)p3.27(25.85%)d8.37(66.24%)	0.000067892	1.674735836 Hartree
39	RY(6)C1 s(0.00%)p1.00(0.44%)d99.99(99.56%)	0.000004455	1.927512380 Hartree
40	RY(7)C1 s(29.95%)p0.15(4.62%)d2.18(65.43%)	0.000001097	2.180221335 Hartree
41	RY(8)C1 s(0.00%)p1.00(12.87%)d6.77(87.13%)	0.000001462	1.834912682 Hartree
42	RY(9)C1 s(49.96%)p0.04(2.10%)d0.96(47.93%)	0.000001910	3.033177378 Hartree
43	RY(10)C1 s(29.74%)p0.03(1.00%)d2.33(69.26%)	0.000000091	2.529274830 Hartree
44	RY(1)C2 s(12.41%)p6.83(84.78%)d0.23(2.82%)	0.001831459	0.880097568 Hartree
45	RY(2)C2 s(0.00%)p1.00(77.04%)d0.30(22.96%)	0.001545270	1.182338879 Hartree
46	RY(3)C2 s(0.19%)p99.99(62.14%)d99.99(37.67%)	0.001076346	1.163289063 Hartree
47	RY(4)C2 s(60.69%)p0.12(7.21%)d0.53(32.09%)	0.000219870	1.689492670 Hartree
48	RY(5)C2 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000155194	1.887816408 Hartree
49	RY(6)C2 s(45.82%)p0.43(19.77%)d0.75(34.41%)	0.000041267	2.804202515 Hartree
50	RY(7)C2 s(20.75%)p0.42(8.75%)d3.40(70.49%)	0.000022054	1.862457861 Hartree
51	RY(8)C2 s(47.54%)p0.33(15.88%)d0.77(36.58%)	0.000003243	2.917127543 Hartree
52	RY(9)C2 s(0.00%)p1.00(23.06%)d3.34(76.94%)	0.000001154	1.698153397 Hartree
53	RY(10)C2 s(12.60%)p0.13(1.63%)d6.81(85.78%)	0.000000302	2.085162276 Hartree
54	RY(1)C3 s(15.52%)p5.44(84.40%)d0.00(0.07%)	0.017339086	0.746416667 Hartree
55	RY(2)C3 s(0.37%)p99.99(60.72%)d99.99(38.91%)	0.006081013	1.421142118 Hartree
56	RY(3)C3 s(0.00%)p1.00(63.46%)d0.58(36.54%)	0.002617775	1.153518161 Hartree
57	RY(4)C3 s(0.40%)p95.47(38.49%)d99.99(61.11%)	0.001868208	1.900994476 Hartree
58	RY(5)C3 s(23.56%)p0.14(3.40%)d3.10(73.04%)	0.000727123	2.070525730 Hartree
59	RY(6)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000259593	1.885065514 Hartree
60	RY(7)C3 s(77.26%)p0.05(4.02%)d0.24(18.72%)	0.000237807	2.128428829 Hartree
61	RY(8)C3 s(82.64%)p0.11(9.11%)d0.10(8.25%)	0.000007444	3.177471927 Hartree
62	RY(9)C3 s(0.00%)p1.00(36.78%)d1.72(63.22%)	0.000003009	1.581765268 Hartree
63	RY(10)C3 s(0.38%)p0.03(0.01%)d99.99(99.61%)	0.000000331	2.205547660 Hartree
64	RY(1)C4 s(2.07%)p44.60(92.16%)d2.79(5.77%)	0.001738373	0.825581699 Hartree
65	RY(2)C4 s(38.83%)p1.19(46.22%)d0.39(14.95%)	0.000726529	1.086961637 Hartree
66	RY(3)C4 s(0.00%)p1.00(37.73%)d1.65(62.27%)	0.000273086	1.574208174 Hartree
67	RY(4)C4 s(16.91%)p2.71(45.85%)d2.20(37.24%)	0.000055018	1.342288887 Hartree
68	RY(5)C4 s(41.76%)p0.25(10.54%)d1.14(47.70%)	0.000029541	1.801181111 Hartree
69	RY(6)C4 s(0.00%)p1.00(39.86%)d1.51(60.14%)	0.000023848	1.364409996 Hartree
70	RY(7)C4 s(21.85%)p0.05(1.01%)d3.53(77.14%)	0.000009964	2.625125075 Hartree
71	RY(8)C4 s(63.47%)p0.06(4.04%)d0.51(32.50%)	0.000004066	2.952219046 Hartree
72	RY(9)C4 s(0.00%)p1.00(22.52%)d3.44(77.48%)	0.000000006	1.598230343 Hartree
73	RY(10)C4 s(15.15%)p0.02(0.34%)d5.58(84.51%)	0.000000209	2.395776226 Hartree
74	RY(1)H5 s(100.00%)	0.001616990	0.650046100 Hartree
75	RY(1)H6 s(100.00%)	0.000711033	0.653832623 Hartree
76	RY(1)H7 s(100.00%)	0.000710971	0.653816984 Hartree
77	RY(1)O8 s(0.00%)p1.00(98.21%)d0.02(1.78%)	0.002020612	1.151686941 Hartree
78	RY(2)O8 s(48.17%)p0.71(34.30%)d0.36(17.53%)	0.000164874	1.856218396 Hartree
79	RY(3)O8 s(0.00%)p1.00(93.82%)d0.07(6.18%)	0.000120086	1.038831313 Hartree
80	RY(4)O8 s(46.35%)p1.08(50.07%)d0.08(3.59%)	0.000031295	1.197320058 Hartree
81	RY(5)O8 s(0.73%)p2.87(2.08%)d99.99(97.19%)	0.000019206	2.186517739 Hartree
82	RY(6)O8 s(68.39%)p0.03(2.13%)d0.43(29.48%)	0.000013039	2.761176381 Hartree
83	RY(7)O8 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.000005604	1.829035203 Hartree
84	RY(8)O8 s(6.38%)p0.95(6.03%)d13.72(87.58%)	0.000001289	2.703600021 Hartree
85	RY(9)O8 s(0.00%)p1.00(6.20%)d15.12(93.80%)	0.000000082	1.996122464 Hartree
86	RY(10)O8 s(30.00%)p0.26(7.70%)d2.08(62.30%)	0.000000024	2.588924437 Hartree
87	RY(1)H9 s(100.00%)	0.001253560	0.658584794 Hartree
88	RY(1)H10 s(100.00%)	0.001253524	0.658579582 Hartree
89	RY(1)H11 s(100.00%)	0.000813581	0.656569032 Hartree
90	RY(1)H12 s(100.00%)	0.001155561	0.668798416 Hartree
91	RY(1)H13 s(100.00%)	0.001156330	0.668830794 Hartree

Natural Bond Orbitals

Display Range		- / 91
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1599	1.999997148	-10.175857876 Hartree
2	CR(1)C2	1600	1.999997128	-10.195437712 Hartree
3	CR(1)C3	1601	1.999997417	-10.274133180 Hartree
4	CR(1)C4	1602	1.999997170	-10.189850418 Hartree
5	CR(1)O8	1603	1.999999107	-19.135809746 Hartree
6	LP(1)O8	1604	1.977700754	-0.538233393 Hartree
7	LP(2)O8	1605	1.888689189	-0.251549407 Hartree
8	BD(1)C1-C2	1606, 1607	1.990230265	-0.518464211 Hartree
9	BD(1)C1-H11	1608, 1609	1.989394618	-0.461434798 Hartree
10	BD(1)C1-H12	1610, 1611	1.990152646	-0.457360818 Hartree
11	BD(1)C1-H13	1612, 1613	1.990152117	-0.457359421 Hartree
12	BD(1)C2-C3	1614, 1615	1.988868179	-0.551735987 Hartree
13	BD(1)C2-H9	1616, 1617	1.966949080	-0.473149661 Hartree
14	BD(1)C2-H10	1618, 1619	1.966945270	-0.473151674 Hartree
15	BD(1)C3-C4	1620, 1621	1.992900337	-0.557196793 Hartree
16	BD(1)C3-O8	1622, 1623	1.997005135	-0.902915537 Hartree
17	BD(2)C3-O8	1624, 1625	1.983592336	-0.368084382 Hartree
18	BD(1)C4-H5	1626, 1627	1.989898818	-0.476116007 Hartree
19	BD(1)C4-H6	1628, 1629	1.975718558	-0.482278811 Hartree
20	BD(1)C4-H7	1630, 1631	1.975722235	-0.482285216 Hartree
21	BD*(1)C1-C2		0.005572951	0.393434129 Hartree
22	BD*(1)C1-H11		0.005088192	0.459308351 Hartree
23	BD*(1)C1-H12		0.006905142	0.466033524 Hartree
24	BD*(1)C1-H13		0.006908012	0.466052670 Hartree
25	BD*(1)C2-C3		0.066555412	0.387073018 Hartree
26	BD*(1)C2-H9		0.012837926	0.434486872 Hartree
27	BD*(1)C2-H10		0.012838065	0.434492673 Hartree
28	BD*(1)C3-C4		0.055481727	0.383840827 Hartree
29	BD*(1)C3-O8		0.012855178	0.609044011 Hartree
30	BD*(2)C3-O8		0.081114641	0.025897962 Hartree
31	BD*(1)C4-H5		0.004646405	0.459095299 Hartree
32	BD*(1)C4-H6		0.005919820	0.433050049 Hartree
33	BD*(1)C4-H7		0.005920215	0.433065829 Hartree
34	RY(1)C1	1632	0.003409171	0.797720197 Hartree
35	RY(2)C1	1633	0.001618162	0.865736482 Hartree
36	RY(3)C1	1634	0.000266129	1.085582774 Hartree
37	RY(4)C1	1635	0.000132590	1.725353768 Hartree
38	RY(5)C1	1636	0.000067892	1.674735836 Hartree
39	RY(6)C1	1637	0.000004455	1.927512380 Hartree
40	RY(7)C1	1638	0.000001097	2.180221335 Hartree
41	RY(8)C1	1639	0.000001462	1.834912682 Hartree
42	RY(9)C1	1640	0.000001910	3.033177378 Hartree
43	RY(10)C1	1641	0.000000091	2.529274830 Hartree
44	RY(1)C2	1642	0.001831459	0.880097568 Hartree
45	RY(2)C2	1643	0.001545270	1.182338879 Hartree
46	RY(3)C2	1644	0.001076346	1.163289063 Hartree
47	RY(4)C2	1645	0.000219870	1.689492670 Hartree
48	RY(5)C2	1646	0.000155194	1.887816408 Hartree
49	RY(6)C2	1647	0.000041267	2.804202515 Hartree
50	RY(7)C2	1648	0.000022054	1.862457861 Hartree
51	RY(8)C2	1649	0.000003243	2.917127543 Hartree
52	RY(9)C2	1650	0.000001154	1.698153397 Hartree
53	RY(10)C2	1651	0.000000302	2.085162276 Hartree
54	RY(1)C3	1652	0.017339086	0.746416667 Hartree
55	RY(2)C3	1653	0.006081013	1.421142118 Hartree
56	RY(3)C3	1654	0.002617775	1.153518161 Hartree
57	RY(4)C3	1655	0.001868208	1.900994476 Hartree
58	RY(5)C3	1656	0.000727123	2.070525730 Hartree
59	RY(6)C3	1657	0.000259593	1.885065514 Hartree
60	RY(7)C3	1658	0.000237807	2.128428829 Hartree
61	RY(8)C3	1659	0.000007444	3.177471927 Hartree
62	RY(9)C3	1660	0.000003009	1.581765268 Hartree
63	RY(10)C3	1661	0.000000331	2.205547660 Hartree
64	RY(1)C4	1662	0.001738373	0.825581699 Hartree
65	RY(2)C4	1663	0.000726529	1.086961637 Hartree
66	RY(3)C4	1664	0.000273086	1.574208174 Hartree
67	RY(4)C4	1665	0.000055018	1.342288887 Hartree
68	RY(5)C4	1666	0.000029541	1.801181111 Hartree
69	RY(6)C4	1667	0.000023848	1.364409996 Hartree
70	RY(7)C4	1668	0.000009964	2.625125075 Hartree
71	RY(8)C4	1669	0.000004066	2.952219046 Hartree
72	RY(9)C4	1670	0.000000006	1.598230343 Hartree
73	RY(10)C4	1671	0.000000209	2.395776226 Hartree
74	RY(1)H5	1672	0.001616990	0.650046100 Hartree
75	RY(1)H6	1673	0.000711033	0.653832623 Hartree
76	RY(1)H7	1674	0.000710971	0.653816984 Hartree
77	RY(1)O8	1675	0.002020612	1.151686941 Hartree
78	RY(2)O8	1676	0.000164874	1.856218396 Hartree
79	RY(3)O8	1677	0.000120086	1.038831313 Hartree
80	RY(4)O8	1678	0.000031295	1.197320058 Hartree
81	RY(5)O8	1679	0.000019206	2.186517739 Hartree
82	RY(6)O8	1680	0.000013039	2.761176381 Hartree
83	RY(7)O8	1681	0.000005604	1.829035203 Hartree
84	RY(8)O8	1682	0.000001289	2.703600021 Hartree
85	RY(9)O8	1683	0.000000082	1.996122464 Hartree
86	RY(10)O8	1684	0.000000024	2.588924437 Hartree
87	RY(1)H9	1685	0.001253560	0.658584794 Hartree
88	RY(1)H10	1686	0.001253524	0.658579582 Hartree
89	RY(1)H11	1687	0.000813581	0.656569032 Hartree
90	RY(1)H12	1688	0.001155561	0.668798416 Hartree
91	RY(1)H13	1689	0.001156330	0.668830794 Hartree

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