WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H9O(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-232.754324854 Hartree
Dipole Moment	1.8372 Debye
Server	batch (126987)
CPU time	43.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	6.1647492	0.20563389890
b	5.0158867	0.16731197087
c	3.6942276	0.12322616869

Atom	Symbol	Charge
1	C	-0.127363
2	O	-0.492404
3	C	0.259295
4	C	-0.512973
5	H	0.246407
6	H	0.198322
7	H	0.235043
8	C	-0.490114
9	H	0.234395
10	H	0.228026
11	H	0.221050
12	H	0.483943
13	H	0.264847
14	H	0.251527

Display Range		- / 93
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.45708 Hartree
2	-	2	-10.50008 Hartree
3	-	2	-10.47595 Hartree
4	-	2	-10.38908 Hartree
5	-	2	-10.37796 Hartree
6	-	2	-1.32205 Hartree
7	-	2	-1.02927 Hartree
8	-	2	-0.93201 Hartree
9	-	2	-0.90700 Hartree
10	-	2	-0.79788 Hartree
11	-	2	-0.75548 Hartree
12	-	2	-0.69707 Hartree
13	-	2	-0.66129 Hartree
14	-	2	-0.65193 Hartree
15	-	2	-0.61786 Hartree
16	-	2	-0.59729 Hartree
17	-	2	-0.58364 Hartree
18	-	2	-0.58167 Hartree
19	-	2	-0.56948 Hartree
20	-	2	-0.54396 Hartree
21	-	0	-0.22455 Hartree
22	-	0	-0.16148 Hartree
23	-	0	-0.12173 Hartree
24	-	0	-0.07277 Hartree
25	-	0	-0.05305 Hartree
26	-	0	-0.04533 Hartree
27	-	0	-0.03186 Hartree
28	-	0	-0.01735 Hartree
29	-	0	-0.00795 Hartree
30	-	0	0.00062 Hartree
31	-	0	0.00935 Hartree
32	-	0	0.02350 Hartree
33	-	0	0.09765 Hartree
34	-	0	0.11147 Hartree
35	-	0	0.27404 Hartree
36	-	0	0.29431 Hartree
37	-	0	0.30478 Hartree
38	-	0	0.32577 Hartree
39	-	0	0.34870 Hartree
40	-	0	0.37426 Hartree
41	-	0	0.43583 Hartree
42	-	0	0.49465 Hartree
43	-	0	0.51051 Hartree
44	-	0	0.52491 Hartree
45	-	0	0.55680 Hartree
46	-	0	0.59432 Hartree
47	-	0	0.60565 Hartree
48	-	0	0.62913 Hartree
49	-	0	0.67708 Hartree
50	-	0	0.69456 Hartree
51	-	0	0.70904 Hartree
52	-	0	0.71461 Hartree
53	-	0	0.74047 Hartree
54	-	0	0.74675 Hartree
55	-	0	0.75129 Hartree
56	-	0	0.79244 Hartree
57	-	0	0.79918 Hartree
58	-	0	0.83115 Hartree
59	-	0	0.92771 Hartree
60	-	0	1.02822 Hartree
61	-	0	1.11712 Hartree
62	-	0	1.14006 Hartree
63	-	0	1.20686 Hartree
64	-	0	1.25936 Hartree
65	-	0	1.36994 Hartree
66	-	0	1.43592 Hartree
67	-	0	1.49625 Hartree
68	-	0	1.57181 Hartree
69	-	0	1.64052 Hartree
70	-	0	1.69258 Hartree
71	-	0	1.72810 Hartree
72	-	0	1.77173 Hartree
73	-	0	1.80161 Hartree
74	-	0	1.87440 Hartree
75	-	0	1.91469 Hartree
76	-	0	1.97390 Hartree
77	-	0	1.99163 Hartree
78	-	0	2.01851 Hartree
79	-	0	2.05715 Hartree
80	-	0	2.12068 Hartree
81	-	0	2.15116 Hartree
82	-	0	2.19976 Hartree
83	-	0	2.24251 Hartree
84	-	0	2.25633 Hartree
85	-	0	2.47166 Hartree
86	-	0	2.53997 Hartree
87	-	0	2.56186 Hartree
88	-	0	2.60715 Hartree
89	-	0	3.50702 Hartree
90	-	0	3.95999 Hartree
91	-	0	4.05228 Hartree
92	-	0	4.07927 Hartree
93	-	0	4.30639 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.10212
2	O	-0.56299
3	C	0.30044
4	C	-0.74120
5	H	0.30939
6	H	0.26649
7	H	0.29013
8	C	-0.72992
9	H	0.29990
10	H	0.28652
11	H	0.28320
12	H	0.55163
13	H	0.28082
14	H	0.26771

Display Range		- / 93
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999995872	-10.475925804 Hartree
2	C1 Val(2s)	1.084982675	-0.434904422 Hartree
3	C1 Ryd(3s)	0.000554974	0.920888677 Hartree
4	C1 Ryd(4s)	0.000049556	4.014751252 Hartree
5	C1 Val(2p)	1.044118635	-0.307213349 Hartree
6	C1 Ryd(3p)	0.001113924	0.325646724 Hartree
7	C1 Val(2p)	1.284749417	-0.326609414 Hartree
8	C1 Ryd(3p)	0.005416123	0.679247410 Hartree
9	C1 Val(2p)	0.671244809	-0.289002595 Hartree
10	C1 Ryd(3p)	0.002266904	0.355078825 Hartree
11	C1 Ryd(3d)	0.000839383	1.812792324 Hartree
12	C1 Ryd(3d)	0.001519820	1.805754526 Hartree
13	C1 Ryd(3d)	0.001073791	1.750618012 Hartree
14	C1 Ryd(3d)	0.001514091	1.890935361 Hartree
15	C1 Ryd(3d)	0.002677736	1.948583719 Hartree
16	O2 Cor(1s)	1.999998408	-19.457039172 Hartree
17	O2 Val(2s)	1.708672262	-1.032606302 Hartree
18	O2 Ryd(3s)	0.001642833	1.424951488 Hartree
19	O2 Ryd(4s)	0.000014698	3.470085050 Hartree
20	O2 Val(2p)	1.644462703	-0.559950907 Hartree
21	O2 Ryd(3p)	0.001534166	0.854501586 Hartree
22	O2 Val(2p)	1.718204045	-0.582968195 Hartree
23	O2 Ryd(3p)	0.000812338	0.922408426 Hartree
24	O2 Val(2p)	1.476178529	-0.557848401 Hartree
25	O2 Ryd(3p)	0.001409012	0.850593811 Hartree
26	O2 Ryd(3d)	0.001615322	1.722726845 Hartree
27	O2 Ryd(3d)	0.001713621	1.786490586 Hartree
28	O2 Ryd(3d)	0.001959130	1.739562584 Hartree
29	O2 Ryd(3d)	0.002551409	1.875638482 Hartree
30	O2 Ryd(3d)	0.002220754	2.094096700 Hartree
31	C3 Cor(1s)	1.999996247	-10.500048408 Hartree
32	C3 Val(2s)	0.973708976	-0.401416441 Hartree
33	C3 Ryd(3s)	0.000780574	1.092545132 Hartree
34	C3 Ryd(4s)	0.000065378	4.068841369 Hartree
35	C3 Val(2p)	0.861464635	-0.283468795 Hartree
36	C3 Ryd(3p)	0.003525599	0.631799820 Hartree
37	C3 Val(2p)	1.103333519	-0.289225645 Hartree
38	C3 Ryd(3p)	0.003355579	0.707053754 Hartree
39	C3 Val(2p)	0.746812639	-0.326288252 Hartree
40	C3 Ryd(3p)	0.000908145	0.490325574 Hartree
41	C3 Ryd(3d)	0.000818105	2.052285395 Hartree
42	C3 Ryd(3d)	0.001927167	1.950232596 Hartree
43	C3 Ryd(3d)	0.000615374	1.709871408 Hartree
44	C3 Ryd(3d)	0.001580542	2.086604775 Hartree
45	C3 Ryd(3d)	0.000665525	1.850456294 Hartree
46	C4 Cor(1s)	1.999997156	-10.389066884 Hartree
47	C4 Val(2s)	1.114560398	-0.398173913 Hartree
48	C4 Ryd(3s)	0.000393369	1.083461021 Hartree
49	C4 Ryd(4s)	0.000025540	4.049358238 Hartree
50	C4 Val(2p)	1.236139698	-0.295200240 Hartree
51	C4 Ryd(3p)	0.002744194	0.451611978 Hartree
52	C4 Val(2p)	1.095154115	-0.270288677 Hartree
53	C4 Ryd(3p)	0.002038942	0.394573372 Hartree
54	C4 Val(2p)	1.285002082	-0.301654722 Hartree
55	C4 Ryd(3p)	0.000739665	0.456737603 Hartree
56	C4 Ryd(3d)	0.001206120	1.993564345 Hartree
57	C4 Ryd(3d)	0.001466020	1.953994465 Hartree
58	C4 Ryd(3d)	0.000164710	1.608265240 Hartree
59	C4 Ryd(3d)	0.000410643	1.819318826 Hartree
60	C4 Ryd(3d)	0.001156453	1.884860510 Hartree
61	H5 Val(1s)	0.690155570	-0.078661972 Hartree
62	H5 Ryd(2s)	0.000454973	0.488612357 Hartree
63	H6 Val(1s)	0.732887347	-0.089607863 Hartree
64	H6 Ryd(2s)	0.000627427	0.486947163 Hartree
65	H7 Val(1s)	0.709288255	-0.069061637 Hartree
66	H7 Ryd(2s)	0.000577032	0.486888112 Hartree
67	C8 Cor(1s)	1.999997084	-10.377943051 Hartree
68	C8 Val(2s)	1.113509588	-0.385477347 Hartree
69	C8 Ryd(3s)	0.000446989	1.094348433 Hartree
70	C8 Ryd(4s)	0.000026021	4.061524318 Hartree
71	C8 Val(2p)	1.210893028	-0.278167200 Hartree
72	C8 Ryd(3p)	0.002842400	0.446316990 Hartree
73	C8 Val(2p)	1.121397955	-0.263219792 Hartree
74	C8 Ryd(3p)	0.002312107	0.414076126 Hartree
75	C8 Val(2p)	1.272781661	-0.288162987 Hartree
76	C8 Ryd(3p)	0.001303472	0.472961075 Hartree
77	C8 Ryd(3d)	0.001272576	2.016543147 Hartree
78	C8 Ryd(3d)	0.001474219	1.979050489 Hartree
79	C8 Ryd(3d)	0.000200640	1.624101187 Hartree
80	C8 Ryd(3d)	0.000322147	1.822086914 Hartree
81	C8 Ryd(3d)	0.001136982	1.883511992 Hartree
82	H9 Val(1s)	0.699683145	-0.076367832 Hartree
83	H9 Ryd(2s)	0.000421806	0.498591513 Hartree
84	H10 Val(1s)	0.712967260	-0.060056803 Hartree
85	H10 Ryd(2s)	0.000510869	0.497546688 Hartree
86	H11 Val(1s)	0.716183434	-0.062311630 Hartree
87	H11 Ryd(2s)	0.000617311	0.497598993 Hartree
88	H12 Val(1s)	0.447652726	-0.068861883 Hartree
89	H12 Ryd(2s)	0.000718088	0.446281074 Hartree
90	H13 Val(1s)	0.718600081	-0.085514594 Hartree
91	H13 Ryd(2s)	0.000584066	0.417610830 Hartree
92	H14 Val(1s)	0.731699517	-0.104984714 Hartree
93	H14 Ryd(2s)	0.000590179	0.414373748 Hartree

Display Range		- / 93
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999995872	-10.475925804 Hartree
2	CR(1)O2 s(100.00%)	1.999998408	-19.457039172 Hartree
3	CR(1)C3 s(100.00%)	1.999996247	-10.500048408 Hartree
4	CR(1)C4 s(100.00%)	1.999997156	-10.389066884 Hartree
5	CR(1)C8 s(100.00%)	1.999997084	-10.377943051 Hartree
6	LP(1)O2 s(47.48%)p1.10(52.43%)d0.00(0.09%)	1.988762285	-0.785544954 Hartree
7	BD(1)C1(O2) 1s(11.76%)p7.48(87.94%)d0.03(0.31%)	0.566984651	-0.287589287 Hartree
8	BD(1)O2(C1) 2s(18.43%)p4.42(81.43%)d0.01(0.15%)	1.435707525	-0.636652353 Hartree
9	BD(1)C1(C3) 1s(27.70%)p2.61(72.17%)d0.00(0.13%)	0.977719804	-0.295755895 Hartree
10	BD(1)C3(C1) 3s(27.88%)p2.58(72.03%)d0.00(0.09%)	1.029435420	-0.322414192 Hartree
11	BD(1)C1(H13) 1s(30.23%)p2.30(69.68%)d0.00(0.09%)	1.281059719	-0.368508412 Hartree
12	BD(1)H13(C1) 13s(100.00%)	0.718597040	-0.084325651 Hartree
13	BD(1)C1(H14) 1s(30.28%)p2.30(69.63%)d0.00(0.09%)	1.268956808	-0.372956232 Hartree
14	BD(1)H14(C1) 14s(100.00%)	0.731696948	-0.103916288 Hartree
15	BD(1)O2(C3) 2s(11.03%)p8.05(88.82%)d0.01(0.15%)	1.583227535	-0.613818626 Hartree
16	BD(1)C3(O2) 3s(3.83%)p25.06(95.88%)d0.08(0.30%)	0.530240975	-0.319196999 Hartree
17	BD(1)O2(H12) 2s(23.01%)p3.34(76.79%)d0.01(0.20%)	1.551746606	-0.701583096 Hartree
18	BD(1)H12(O2) 12s(100.00%)	0.447648647	-0.066820459 Hartree
19	BD(1)C3(C4) 3s(33.96%)p1.94(65.99%)d0.00(0.05%)	1.059654418	-0.324822867 Hartree
20	BD(1)C4(C3) 4s(27.59%)p2.62(72.33%)d0.00(0.08%)	0.944705010	-0.265502637 Hartree
21	BD(1)C3(C8) 3s(34.29%)p1.92(65.67%)d0.00(0.05%)	1.068361387	-0.320915307 Hartree
22	BD(1)C8(C3) 8s(27.41%)p2.65(72.51%)d0.00(0.08%)	0.933902954	-0.251852681 Hartree
23	BD(1)C4(H5) 4s(22.94%)p3.35(76.97%)d0.00(0.09%)	1.262193641	-0.328372518 Hartree
24	BD(1)H5(C4) 5s(100.00%)	0.690155358	-0.078336183 Hartree
25	BD(1)C4(H6) 4s(24.78%)p3.03(75.13%)d0.00(0.09%)	1.255717810	-0.325960010 Hartree
26	BD(1)H6(C4) 6s(100.00%)	0.732887248	-0.089394360 Hartree
27	BD(1)C4(H7) 4s(24.66%)p3.05(75.26%)d0.00(0.08%)	1.274853152	-0.325276798 Hartree
28	BD(1)H7(C4) 7s(100.00%)	0.709287775	-0.068574890 Hartree
29	BD(1)C8(H9) 8s(22.80%)p3.38(77.10%)d0.00(0.09%)	1.250859021	-0.316231561 Hartree
30	BD(1)H9(C8) 9s(100.00%)	0.699683126	-0.076272342 Hartree
31	BD(1)C8(H10) 8s(24.73%)p3.04(75.18%)d0.00(0.08%)	1.271566589	-0.313034503 Hartree
32	BD(1)H10(C8) 10s(100.00%)	0.712967029	-0.059720083 Hartree
33	BD(1)C8(H11) 8s(25.03%)p2.99(74.88%)d0.00(0.08%)	1.269020591	-0.312909570 Hartree
34	BD(1)H11(C8) 11s(100.00%)	0.716183356	-0.062116986 Hartree
35	RY(1)C1 s(0.14%)p99.99(91.38%)d60.11(8.48%)	0.004032182	0.855349166 Hartree
36	RY(2)C1 s(1.28%)p33.57(43.13%)d43.27(55.59%)	0.001745752	1.094821903 Hartree
37	RY(3)C1 s(6.45%)p2.74(17.68%)d11.76(75.87%)	0.000708782	1.399275082 Hartree
38	RY(4)C1 s(2.90%)p12.33(35.73%)d21.17(61.37%)	0.000657754	1.323400011 Hartree
39	RY(5)C1 s(37.97%)p1.43(54.31%)d0.20(7.72%)	0.000185696	0.751095534 Hartree
40	RY(6)C1 s(27.53%)p0.92(25.43%)d1.71(47.04%)	0.000032724	1.195195235 Hartree
41	RY(7)C1 s(2.94%)p2.07(6.09%)d30.96(90.97%)	0.000024104	1.709050965 Hartree
42	RY(8)C1 s(38.72%)p0.41(15.76%)d1.18(45.53%)	0.000010210	2.040536404 Hartree
43	RY(9)C1 s(8.97%)p0.19(1.72%)d9.96(89.31%)	0.000003543	1.962437859 Hartree
44	RY(10)C1 s(73.14%)p0.13(9.36%)d0.24(17.50%)	0.000000110	3.140214718 Hartree
45	RY(1)O2 s(50.71%)p0.70(35.40%)d0.27(13.89%)	0.001850478	1.162939024 Hartree
46	RY(2)O2 s(0.77%)p99.99(78.24%)d27.19(20.99%)	0.000877863	0.952681486 Hartree
47	RY(3)O2 s(6.57%)p11.96(78.50%)d2.27(14.93%)	0.000484366	0.951638632 Hartree
48	RY(4)O2 s(35.39%)p0.44(15.49%)d1.39(49.12%)	0.000247800	1.743136612 Hartree
49	RY(5)O2 s(0.44%)p7.70(3.36%)d99.99(96.20%)	0.000068159	1.640331431 Hartree
50	RY(6)O2 s(0.12%)p99.99(29.98%)d99.99(69.90%)	0.000008655	1.522740458 Hartree
51	RY(7)O2 s(46.22%)p0.17(7.95%)d0.99(45.83%)	0.000007157	2.474428095 Hartree
52	RY(8)O2 s(42.90%)p0.21(9.22%)d1.12(47.89%)	0.000000793	2.487358074 Hartree
53	RY(9)O2 s(6.29%)p2.42(15.25%)d12.46(78.45%)	0.000001136	1.998299189 Hartree
54	RY(10)O2 s(10.65%)p2.55(27.13%)d5.84(62.22%)	0.000000465	1.811727784 Hartree
55	RY(1)C3 s(2.33%)p40.05(93.19%)d1.93(4.48%)	0.004066910	0.756894101 Hartree
56	RY(2)C3 s(1.41%)p66.21(93.57%)d3.55(5.02%)	0.002847433	0.778010277 Hartree
57	RY(3)C3 s(2.01%)p15.42(30.92%)d33.44(67.07%)	0.001896277	1.503577348 Hartree
58	RY(4)C3 s(20.01%)p0.97(19.44%)d3.03(60.55%)	0.001065292	1.459688436 Hartree
59	RY(5)C3 s(23.95%)p0.22(5.27%)d2.95(70.77%)	0.000711110	1.633766115 Hartree
60	RY(6)C3 s(22.05%)p0.06(1.22%)d3.48(76.73%)	0.000514973	1.514204965 Hartree
61	RY(7)C3 s(0.36%)p14.40(5.22%)d99.99(94.41%)	0.000373544	1.894596309 Hartree
62	RY(8)C3 s(27.84%)p1.15(32.00%)d1.44(40.16%)	0.000302951	1.567659632 Hartree
63	RY(9)C3 s(22.77%)p0.86(19.52%)d2.53(57.71%)	0.000083992	2.190133094 Hartree
64	RY(10)C3 s(77.33%)p0.00(0.07%)d0.29(22.60%)	0.000007074	3.328436071 Hartree
65	RY(1)C4 s(0.26%)p99.99(94.49%)d20.17(5.25%)	0.002968178	0.599225484 Hartree
66	RY(2)C4 s(21.96%)p2.31(50.74%)d1.24(27.31%)	0.000351413	1.037297116 Hartree
67	RY(3)C4 s(33.67%)p1.06(35.71%)d0.91(30.62%)	0.000257330	1.132879308 Hartree
68	RY(4)C4 s(17.15%)p3.41(58.57%)d1.42(24.28%)	0.000086832	1.013981826 Hartree
69	RY(5)C4 s(17.55%)p2.47(43.40%)d2.23(39.05%)	0.000038529	1.356270031 Hartree
70	RY(6)C4 s(14.84%)p0.19(2.89%)d5.54(82.28%)	0.000016536	2.100230809 Hartree
71	RY(7)C4 s(5.65%)p0.40(2.25%)d16.30(92.10%)	0.000008968	1.656754080 Hartree
72	RY(8)C4 s(10.59%)p0.27(2.87%)d8.17(86.54%)	0.000003284	2.041075889 Hartree
73	RY(9)C4 s(62.82%)p0.10(6.59%)d0.49(30.59%)	0.000000362	2.936169222 Hartree
74	RY(10)C4 s(15.55%)p0.18(2.80%)d5.25(81.65%)	0.000000903	1.801656244 Hartree
75	RY(1)H5 s(100.00%)	0.000455185	0.488286569 Hartree
76	RY(1)H6 s(100.00%)	0.000627526	0.486733660 Hartree
77	RY(1)H7 s(100.00%)	0.000577512	0.486401365 Hartree
78	RY(1)C8 s(0.13%)p99.99(95.19%)d35.88(4.68%)	0.003108325	0.593102218 Hartree
79	RY(2)C8 s(0.04%)p99.99(89.41%)d99.99(10.55%)	0.000931665	0.662013358 Hartree
80	RY(3)C8 s(38.12%)p1.44(54.98%)d0.18(6.90%)	0.000363140	0.793790335 Hartree
81	RY(4)C8 s(39.34%)p0.58(23.01%)d0.96(37.65%)	0.000092493	1.560199258 Hartree
82	RY(5)C8 s(11.03%)p2.06(22.72%)d6.01(66.25%)	0.000045497	1.599933048 Hartree
83	RY(6)C8 s(2.39%)p1.12(2.68%)d39.71(94.93%)	0.000015667	1.712218753 Hartree
84	RY(7)C8 s(22.12%)p0.14(3.09%)d3.38(74.78%)	0.000010466	2.101466132 Hartree
85	RY(8)C8 s(13.57%)p0.07(0.97%)d6.30(85.46%)	0.000002370	2.090505932 Hartree
86	RY(9)C8 s(54.10%)p0.12(6.28%)d0.73(39.62%)	0.000000743	2.422402542 Hartree
87	RY(10)C8 s(19.17%)p0.10(1.99%)d4.11(78.84%)	0.000000263	2.257890086 Hartree
88	RY(1)H9 s(100.00%)	0.000421824	0.498496022 Hartree
89	RY(1)H10 s(100.00%)	0.000511100	0.497209968 Hartree
90	RY(1)H11 s(100.00%)	0.000617390	0.497404349 Hartree
91	RY(1)H12 s(100.00%)	0.000722168	0.444239650 Hartree
92	RY(1)H13 s(100.00%)	0.000587107	0.416421886 Hartree
93	RY(1)H14 s(100.00%)	0.000592748	0.413305321 Hartree

Display Range		- / 93
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	846	1.999995872	-10.475925804 Hartree
2	CR(1)O2	847	1.999998408	-19.457039172 Hartree
3	CR(1)C3	848	1.999996247	-10.500048408 Hartree
4	CR(1)C4	849	1.999997156	-10.389066884 Hartree
5	CR(1)C8	850	1.999997084	-10.377943051 Hartree
6	LP(1)O2	851	1.988762285	-0.785544954 Hartree
7	BD(1)C1-O2	852, 853	1.979482054	-0.872094574 Hartree
8	BD(1)C1-C3	854, 855	1.985004954	-0.794205628 Hartree
9	BD(1)C1-H13	856, 857	1.988621507	-0.723154836 Hartree
10	BD(1)C1-H14	858, 859	1.990807753	-0.732574463 Hartree
11	BD(1)O2-C3	860, 861	1.965058978	-0.737724932 Hartree
12	BD(1)O2-H12	862, 863	1.993391091	-0.952027542 Hartree
13	BD(1)C3-C4	864, 865	1.987520515	-0.787078518 Hartree
14	BD(1)C3-C8	866, 867	1.986062061	-0.780189837 Hartree
15	BD(1)C4-H5	868, 869	1.946693390	-0.662362806 Hartree
16	BD(1)C4-H6	870, 871	1.984168177	-0.674161182 Hartree
17	BD(1)C4-H7	872, 873	1.978298385	-0.665921887 Hartree
18	BD(1)C8-H9	874, 875	1.945863495	-0.653550555 Hartree
19	BD(1)C8-H10	876, 877	1.979119979	-0.655278697 Hartree
20	BD(1)C8-H11	878, 879	1.981322576	-0.657995930 Hartree
21	BD*(1)C1-O2		0.023210122	-0.052147066 Hartree
22	BD*(1)C1-C3		0.022150270	0.176035541 Hartree
23	BD*(1)C1-H13		0.011035252	0.270320774 Hartree
24	BD*(1)C1-H14		0.009846002	0.255701943 Hartree
25	BD*(1)O2-C3		0.148409532	-0.195290693 Hartree
26	BD*(1)O2-H12		0.006004161	0.183623986 Hartree
27	BD*(1)C3-C4		0.016838913	0.196753014 Hartree
28	BD*(1)C3-C8		0.016202280	0.207421848 Hartree
29	BD*(1)C4-H5		0.005655608	0.255654105 Hartree
30	BD*(1)C4-H6		0.004436881	0.258806812 Hartree
31	BD*(1)C4-H7		0.005842543	0.272070200 Hartree
32	BD*(1)C8-H9		0.004678652	0.261046653 Hartree
33	BD*(1)C8-H10		0.005413639	0.282524111 Hartree
34	BD*(1)C8-H11		0.003881371	0.282969374 Hartree
35	RY(1)C1	880	0.004032182	0.855349166 Hartree
36	RY(2)C1	881	0.001745752	1.094821903 Hartree
37	RY(3)C1	882	0.000708782	1.399275082 Hartree
38	RY(4)C1	883	0.000657754	1.323400011 Hartree
39	RY(5)C1	884	0.000185696	0.751095534 Hartree
40	RY(6)C1	885	0.000032724	1.195195235 Hartree
41	RY(7)C1	886	0.000024104	1.709050965 Hartree
42	RY(8)C1	887	0.000010210	2.040536404 Hartree
43	RY(9)C1	888	0.000003543	1.962437859 Hartree
44	RY(10)C1	889	0.000000110	3.140214718 Hartree
45	RY(1)O2	890	0.001850478	1.162939024 Hartree
46	RY(2)O2	891	0.000877863	0.952681486 Hartree
47	RY(3)O2	892	0.000484366	0.951638632 Hartree
48	RY(4)O2	893	0.000247800	1.743136612 Hartree
49	RY(5)O2	894	0.000068159	1.640331431 Hartree
50	RY(6)O2	895	0.000008655	1.522740458 Hartree
51	RY(7)O2	896	0.000007157	2.474428095 Hartree
52	RY(8)O2	897	0.000000793	2.487358074 Hartree
53	RY(9)O2	898	0.000001136	1.998299189 Hartree
54	RY(10)O2	899	0.000000465	1.811727784 Hartree
55	RY(1)C3	900	0.004066910	0.756894101 Hartree
56	RY(2)C3	901	0.002847433	0.778010277 Hartree
57	RY(3)C3	902	0.001896277	1.503577348 Hartree
58	RY(4)C3	903	0.001065292	1.459688436 Hartree
59	RY(5)C3	904	0.000711110	1.633766115 Hartree
60	RY(6)C3	905	0.000514973	1.514204965 Hartree
61	RY(7)C3	906	0.000373544	1.894596309 Hartree
62	RY(8)C3	907	0.000302951	1.567659632 Hartree
63	RY(9)C3	908	0.000083992	2.190133094 Hartree
64	RY(10)C3	909	0.000007074	3.328436071 Hartree
65	RY(1)C4	910	0.002968178	0.599225484 Hartree
66	RY(2)C4	911	0.000351413	1.037297116 Hartree
67	RY(3)C4	912	0.000257330	1.132879308 Hartree
68	RY(4)C4	913	0.000086832	1.013981826 Hartree
69	RY(5)C4	914	0.000038529	1.356270031 Hartree
70	RY(6)C4	915	0.000016536	2.100230809 Hartree
71	RY(7)C4	916	0.000008968	1.656754080 Hartree
72	RY(8)C4	917	0.000003284	2.041075889 Hartree
73	RY(9)C4	918	0.000000362	2.936169222 Hartree
74	RY(10)C4	919	0.000000903	1.801656244 Hartree
75	RY(1)H5	920	0.000455185	0.488286569 Hartree
76	RY(1)H6	921	0.000627526	0.486733660 Hartree
77	RY(1)H7	922	0.000577512	0.486401365 Hartree
78	RY(1)C8	923	0.003108325	0.593102218 Hartree
79	RY(2)C8	924	0.000931665	0.662013358 Hartree
80	RY(3)C8	925	0.000363140	0.793790335 Hartree
81	RY(4)C8	926	0.000092493	1.560199258 Hartree
82	RY(5)C8	927	0.000045497	1.599933048 Hartree
83	RY(6)C8	928	0.000015667	1.712218753 Hartree
84	RY(7)C8	929	0.000010466	2.101466132 Hartree
85	RY(8)C8	930	0.000002370	2.090505932 Hartree
86	RY(9)C8	931	0.000000743	2.422402542 Hartree
87	RY(10)C8	932	0.000000263	2.257890086 Hartree
88	RY(1)H9	933	0.000421824	0.498496022 Hartree
89	RY(1)H10	934	0.000511100	0.497209968 Hartree
90	RY(1)H11	935	0.000617390	0.497404349 Hartree
91	RY(1)H12	936	0.000722168	0.444239650 Hartree
92	RY(1)H13	937	0.000587107	0.416421886 Hartree
93	RY(1)H14	938	0.000592748	0.413305321 Hartree

TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT