WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C5H10
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-196.557123558 Hartree
Dipole Moment	0.0060 Debye
Server	batch (203314)
CPU time	8.4 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.266712
2	C	-0.263673
3	C	-0.263673
4	C	-0.266712
5	C	-0.268422
6	H	0.135171
7	H	0.135171
8	H	0.132949
9	H	0.133835
10	H	0.131708
11	H	0.130932
12	H	0.130932
13	H	0.131708
14	H	0.132949
15	H	0.133835

Molecular Orbitals

Display Range		- / 95
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.17302 Hartree
2	-	2	-10.17290 Hartree
3	-	2	-10.17285 Hartree
4	-	2	-10.17270 Hartree
5	-	2	-10.17257 Hartree
6	-	2	-0.82127 Hartree
7	-	2	-0.69788 Hartree
8	-	2	-0.69762 Hartree
9	-	2	-0.56173 Hartree
10	-	2	-0.55457 Hartree
11	-	2	-0.47165 Hartree
12	-	2	-0.46818 Hartree
13	-	2	-0.40688 Hartree
14	-	2	-0.40552 Hartree
15	-	2	-0.33098 Hartree
16	-	2	-0.33049 Hartree
17	-	2	-0.32613 Hartree
18	-	2	-0.32274 Hartree
19	-	2	-0.31765 Hartree
20	-	2	-0.30920 Hartree
21	-	0	0.08545 Hartree
22	-	0	0.10077 Hartree
23	-	0	0.14733 Hartree
24	-	0	0.14787 Hartree
25	-	0	0.17190 Hartree
26	-	0	0.17842 Hartree
27	-	0	0.17914 Hartree
28	-	0	0.18666 Hartree
29	-	0	0.19238 Hartree
30	-	0	0.19271 Hartree
31	-	0	0.21665 Hartree
32	-	0	0.25342 Hartree
33	-	0	0.25971 Hartree
34	-	0	0.30149 Hartree
35	-	0	0.31419 Hartree
36	-	0	0.51353 Hartree
37	-	0	0.54574 Hartree
38	-	0	0.55149 Hartree
39	-	0	0.57957 Hartree
40	-	0	0.58985 Hartree
41	-	0	0.59451 Hartree
42	-	0	0.65610 Hartree
43	-	0	0.66419 Hartree
44	-	0	0.67585 Hartree
45	-	0	0.67698 Hartree
46	-	0	0.72854 Hartree
47	-	0	0.75159 Hartree
48	-	0	0.80836 Hartree
49	-	0	0.82292 Hartree
50	-	0	0.85633 Hartree
51	-	0	0.86765 Hartree
52	-	0	0.87503 Hartree
53	-	0	0.89556 Hartree
54	-	0	0.89635 Hartree
55	-	0	0.93764 Hartree
56	-	0	0.93834 Hartree
57	-	0	0.95567 Hartree
58	-	0	0.95687 Hartree
59	-	0	0.97189 Hartree
60	-	0	1.02082 Hartree
61	-	0	1.18189 Hartree
62	-	0	1.31901 Hartree
63	-	0	1.34340 Hartree
64	-	0	1.34519 Hartree
65	-	0	1.57205 Hartree
66	-	0	1.63440 Hartree
67	-	0	1.66187 Hartree
68	-	0	1.78826 Hartree
69	-	0	1.80140 Hartree
70	-	0	1.81705 Hartree
71	-	0	1.86235 Hartree
72	-	0	1.91070 Hartree
73	-	0	1.97689 Hartree
74	-	0	1.99988 Hartree
75	-	0	2.01664 Hartree
76	-	0	2.05375 Hartree
77	-	0	2.06680 Hartree
78	-	0	2.08795 Hartree
79	-	0	2.17354 Hartree
80	-	0	2.23694 Hartree
81	-	0	2.24987 Hartree
82	-	0	2.38201 Hartree
83	-	0	2.38546 Hartree
84	-	0	2.44085 Hartree
85	-	0	2.53207 Hartree
86	-	0	2.54501 Hartree
87	-	0	2.61894 Hartree
88	-	0	2.61975 Hartree
89	-	0	2.63154 Hartree
90	-	0	2.83839 Hartree
91	-	0	4.14266 Hartree
92	-	0	4.27340 Hartree
93	-	0	4.27510 Hartree
94	-	0	4.54663 Hartree
95	-	0	4.61050 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.46483
2	C	-0.46091
3	C	-0.46091
4	C	-0.46483
5	C	-0.46767
6	H	0.23326
7	H	0.23326
8	H	0.23652
9	H	0.22811
10	H	0.23688
11	H	0.22481
12	H	0.22481
13	H	0.23688
14	H	0.23652
15	H	0.22811

Natural Atomic Orbitals

Display Range		- / 95
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999360759	-10.039208098 Hartree
2	C1 Val(2S)	1.045901857	-0.226766576 Hartree
3	C1 Ryd(3S)	0.000566565	1.477824276 Hartree
4	C1 Ryd(4S)	0.000015239	4.252002213 Hartree
5	C1 Val(2p)	1.233285709	-0.065177988 Hartree
6	C1 Ryd(3p)	0.003063744	0.851552250 Hartree
7	C1 Val(2p)	1.137875359	-0.058082791 Hartree
8	C1 Ryd(3p)	0.002012319	0.661609926 Hartree
9	C1 Val(2p)	1.037775130	-0.057769540 Hartree
10	C1 Ryd(3p)	0.001444239	0.636341106 Hartree
11	C1 Ryd(3d)	0.000974496	2.155145602 Hartree
12	C1 Ryd(3d)	0.000393272	1.944388177 Hartree
13	C1 Ryd(3d)	0.000738670	2.222891288 Hartree
14	C1 Ryd(3d)	0.000591940	2.071980871 Hartree
15	C1 Ryd(3d)	0.000831524	2.158265906 Hartree
16	C2 Cor(1S)	1.999341466	-10.037281417 Hartree
17	C2 Val(2S)	1.042399674	-0.225751678 Hartree
18	C2 Ryd(3S)	0.000526593	1.455752305 Hartree
19	C2 Ryd(4S)	0.000018180	4.253416904 Hartree
20	C2 Val(2p)	1.202402073	-0.064446037 Hartree
21	C2 Ryd(3p)	0.001994968	0.737515295 Hartree
22	C2 Val(2p)	1.086488518	-0.059675755 Hartree
23	C2 Ryd(3p)	0.002107273	0.681809014 Hartree
24	C2 Val(2p)	1.119682085	-0.060111706 Hartree
25	C2 Ryd(3p)	0.002350034	0.697202054 Hartree
26	C2 Ryd(3d)	0.000461187	2.068180495 Hartree
27	C2 Ryd(3d)	0.000356430	1.984539525 Hartree
28	C2 Ryd(3d)	0.000982260	2.142566468 Hartree
29	C2 Ryd(3d)	0.000986665	2.163507633 Hartree
30	C2 Ryd(3d)	0.000812324	2.206751279 Hartree
31	C3 Cor(1S)	1.999341466	-10.037281417 Hartree
32	C3 Val(2S)	1.042399674	-0.225751678 Hartree
33	C3 Ryd(3S)	0.000526593	1.455752305 Hartree
34	C3 Ryd(4S)	0.000018180	4.253416904 Hartree
35	C3 Val(2p)	1.202402073	-0.064446037 Hartree
36	C3 Ryd(3p)	0.001994968	0.737515295 Hartree
37	C3 Val(2p)	1.086488518	-0.059675755 Hartree
38	C3 Ryd(3p)	0.002107273	0.681809014 Hartree
39	C3 Val(2p)	1.119682085	-0.060111706 Hartree
40	C3 Ryd(3p)	0.002350034	0.697202054 Hartree
41	C3 Ryd(3d)	0.000461187	2.068180495 Hartree
42	C3 Ryd(3d)	0.000356430	1.984539525 Hartree
43	C3 Ryd(3d)	0.000982260	2.142566468 Hartree
44	C3 Ryd(3d)	0.000986665	2.163507633 Hartree
45	C3 Ryd(3d)	0.000812324	2.206751279 Hartree
46	C4 Cor(1S)	1.999360759	-10.039208098 Hartree
47	C4 Val(2S)	1.045901857	-0.226766576 Hartree
48	C4 Ryd(3S)	0.000566565	1.477824276 Hartree
49	C4 Ryd(4S)	0.000015239	4.252002213 Hartree
50	C4 Val(2p)	1.233285709	-0.065177988 Hartree
51	C4 Ryd(3p)	0.003063744	0.851552250 Hartree
52	C4 Val(2p)	1.137875359	-0.058082791 Hartree
53	C4 Ryd(3p)	0.002012319	0.661609926 Hartree
54	C4 Val(2p)	1.037775130	-0.057769540 Hartree
55	C4 Ryd(3p)	0.001444239	0.636341106 Hartree
56	C4 Ryd(3d)	0.000974496	2.155145602 Hartree
57	C4 Ryd(3d)	0.000393272	1.944388177 Hartree
58	C4 Ryd(3d)	0.000738670	2.222891288 Hartree
59	C4 Ryd(3d)	0.000591940	2.071980871 Hartree
60	C4 Ryd(3d)	0.000831524	2.158265906 Hartree
61	C5 Cor(1S)	1.999373285	-10.040502410 Hartree
62	C5 Val(2S)	1.048391619	-0.227525705 Hartree
63	C5 Ryd(3S)	0.000522978	1.468507498 Hartree
64	C5 Ryd(4S)	0.000013132	4.243226689 Hartree
65	C5 Val(2p)	1.245215104	-0.064216514 Hartree
66	C5 Ryd(3p)	0.003290042	0.866555796 Hartree
67	C5 Val(2p)	1.019844704	-0.057063008 Hartree
68	C5 Ryd(3p)	0.001191870	0.624488795 Hartree
69	C5 Val(2p)	1.144556473	-0.056525511 Hartree
70	C5 Ryd(3p)	0.001800468	0.636952928 Hartree
71	C5 Ryd(3d)	0.000315543	1.869359412 Hartree
72	C5 Ryd(3d)	0.001236686	2.231068014 Hartree
73	C5 Ryd(3d)	0.000665709	2.283585610 Hartree
74	C5 Ryd(3d)	0.000907760	2.220178791 Hartree
75	C5 Ryd(3d)	0.000348938	1.919964386 Hartree
76	H6 Val(1S)	0.765675394	0.105986135 Hartree
77	H6 Ryd(2S)	0.001061828	0.645932004 Hartree
78	H7 Val(1S)	0.765675394	0.105986135 Hartree
79	H7 Ryd(2S)	0.001061828	0.645932004 Hartree
80	H8 Val(1S)	0.762570747	0.108327565 Hartree
81	H8 Ryd(2S)	0.000908970	0.640022289 Hartree
82	H9 Val(1S)	0.770471289	0.099803593 Hartree
83	H9 Ryd(2S)	0.001415347	0.658830466 Hartree
84	H10 Val(1S)	0.762173226	0.107992198 Hartree
85	H10 Ryd(2S)	0.000951285	0.641458517 Hartree
86	H11 Val(1S)	0.773574075	0.096111467 Hartree
87	H11 Ryd(2S)	0.001620131	0.665089255 Hartree
88	H12 Val(1S)	0.773574075	0.096111467 Hartree
89	H12 Ryd(2S)	0.001620131	0.665089255 Hartree
90	H13 Val(1S)	0.762173226	0.107992198 Hartree
91	H13 Ryd(2S)	0.000951285	0.641458517 Hartree
92	H14 Val(1S)	0.762570747	0.108327565 Hartree
93	H14 Ryd(2S)	0.000908970	0.640022289 Hartree
94	H15 Val(1S)	0.770471289	0.099803593 Hartree
95	H15 Ryd(2S)	0.001415347	0.658830466 Hartree

Natural Hybrid Orbitals

Display Range		- / 95
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.34%)p2.80(73.62%)d0.00(0.04%)	0.999033668	-0.084480351 Hartree
2	BD(1)C2(C1) 2s(26.03%)p2.84(73.93%)d0.00(0.04%)	0.999917120	-0.085903340 Hartree
3	BD(1)C1(C5) 1s(25.95%)p2.85(74.01%)d0.00(0.04%)	1.000671496	-0.087484422 Hartree
4	BD(1)C5(C1) 5s(26.10%)p2.83(73.85%)d0.00(0.04%)	1.000109896	-0.086192839 Hartree
5	BD(1)C1(H14) 1s(24.48%)p3.08(75.46%)d0.00(0.06%)	1.233415147	-0.111452377 Hartree
6	BD(1)H14(C1) 14s(100.00%)	0.762570127	0.108850622 Hartree
7	BD(1)C1(H15) 1s(23.17%)p3.31(76.76%)d0.00(0.07%)	1.226220754	-0.109527796 Hartree
8	BD(1)H15(C1) 15s(100.00%)	0.770469004	0.100804039 Hartree
9	BD(1)C2(C3) 2s(26.17%)p2.82(73.79%)d0.00(0.04%)	0.999015328	-0.085206965 Hartree
10	BD(1)C3(C2) 3s(26.17%)p2.82(73.79%)d0.00(0.04%)	0.999015328	-0.085206965 Hartree
11	BD(1)C2(H12) 2s(23.08%)p3.33(76.86%)d0.00(0.07%)	1.223744789	-0.111342089 Hartree
12	BD(1)H12(C2) 12s(100.00%)	0.773569225	0.097568673 Hartree
13	BD(1)C2(H13) 2s(24.65%)p3.05(75.28%)d0.00(0.06%)	1.233184807	-0.112643074 Hartree
14	BD(1)H13(C2) 13s(100.00%)	0.762172094	0.108701797 Hartree
15	BD(1)C3(C4) 3s(26.03%)p2.84(73.93%)d0.00(0.04%)	0.999917120	-0.085903340 Hartree
16	BD(1)C4(C3) 4s(26.34%)p2.80(73.62%)d0.00(0.04%)	0.999033668	-0.084480351 Hartree
17	BD(1)C3(H10) 3s(24.65%)p3.05(75.28%)d0.00(0.06%)	1.233184807	-0.112643074 Hartree
18	BD(1)H10(C3) 10s(100.00%)	0.762172094	0.108701797 Hartree
19	BD(1)C3(H11) 3s(23.08%)p3.33(76.86%)d0.00(0.07%)	1.223744789	-0.111342089 Hartree
20	BD(1)H11(C3) 11s(100.00%)	0.773569225	0.097568673 Hartree
21	BD(1)C4(C5) 4s(25.95%)p2.85(74.01%)d0.00(0.04%)	1.000671496	-0.087484422 Hartree
22	BD(1)C5(C4) 5s(26.10%)p2.83(73.85%)d0.00(0.04%)	1.000109896	-0.086192839 Hartree
23	BD(1)C4(H8) 4s(24.48%)p3.08(75.46%)d0.00(0.06%)	1.233415147	-0.111452377 Hartree
24	BD(1)H8(C4) 8s(100.00%)	0.762570127	0.108850622 Hartree
25	BD(1)C4(H9) 4s(23.17%)p3.31(76.76%)d0.00(0.07%)	1.226220754	-0.109527796 Hartree
26	BD(1)H9(C4) 9s(100.00%)	0.770469004	0.100804039 Hartree
27	BD(1)C5(H6) 5s(23.87%)p3.19(76.07%)d0.00(0.07%)	1.230911501	-0.109068387 Hartree
28	BD(1)H6(C5) 6s(100.00%)	0.765674764	0.106512823 Hartree
29	BD(1)C5(H7) 5s(23.87%)p3.19(76.07%)d0.00(0.07%)	1.230911501	-0.109068387 Hartree
30	BD(1)H7(C5) 7s(100.00%)	0.765674764	0.106512823 Hartree
31	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999361079	-10.039048312 Hartree
32	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999342160	-10.037124924 Hartree
33	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999342160	-10.037124924 Hartree
34	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999361079	-10.039048312 Hartree
35	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999373393	-10.040341751 Hartree
36	RY*(1)C1 s(1.97%)p44.82(88.49%)d4.83(9.53%)	0.003215638	1.113565598 Hartree
37	RY*(2)C1 s(0.14%)p99.99(72.19%)d99.99(27.67%)	0.001408560	0.998408246 Hartree
38	RY*(3)C1 s(0.99%)p93.15(92.24%)d6.83(6.76%)	0.000651248	0.742206226 Hartree
39	RY*(4)C1 s(85.96%)p0.02(1.65%)d0.14(12.39%)	0.000410337	1.580186252 Hartree
40	RY*(5)C1 s(10.17%)p0.32(3.30%)d8.51(86.53%)	0.000277590	1.811733810 Hartree
41	RY*(6)C1 s(1.01%)p6.93(7.01%)d90.96(91.98%)	0.000082664	2.125514402 Hartree
42	RY*(7)C1 s(4.84%)p4.81(23.30%)d14.83(71.86%)	0.000063362	1.849939511 Hartree
43	RY*(8)C1 s(0.27%)p28.52(7.74%)d99.99(91.99%)	0.000004832	2.035569688 Hartree
44	RY*(9)C1 s(0.07%)p28.53(2.07%)d99.99(97.86%)	0.000011996	2.126043133 Hartree
45	RY*(10)C1 s(94.62%)p0.02(2.15%)d0.03(3.22%)	0.000002452	4.033823013 Hartree
46	RY*(1)C2 s(2.77%)p30.30(84.06%)d4.75(13.17%)	0.003031106	1.157558551 Hartree
47	RY*(2)C2 s(1.27%)p53.92(68.57%)d23.72(30.16%)	0.001195312	1.065919611 Hartree
48	RY*(3)C2 s(0.08%)p99.99(91.31%)d99.99(8.61%)	0.000703804	0.752934252 Hartree
49	RY*(4)C2 s(83.00%)p0.02(2.02%)d0.18(14.98%)	0.000341802	1.582853277 Hartree
50	RY*(5)C2 s(11.23%)p0.32(3.55%)d7.59(85.22%)	0.000249847	1.816809645 Hartree
51	RY*(6)C2 s(4.53%)p5.75(26.07%)d15.31(69.40%)	0.000079625	1.798081460 Hartree
52	RY*(7)C2 s(0.64%)p12.53(7.97%)d99.99(91.40%)	0.000084427	2.136015615 Hartree
53	RY*(8)C2 s(4.77%)p2.50(11.93%)d17.48(83.31%)	0.000013099	2.002420398 Hartree
54	RY*(9)C2 s(91.08%)p0.03(2.41%)d0.07(6.52%)	0.000001467	3.972666390 Hartree
55	RY*(10)C2 s(0.71%)p3.21(2.27%)d99.99(97.02%)	0.000005038	2.090935571 Hartree
56	RY*(1)C3 s(2.77%)p30.30(84.06%)d4.75(13.17%)	0.003031106	1.157558551 Hartree
57	RY*(2)C3 s(1.27%)p53.92(68.57%)d23.72(30.16%)	0.001195312	1.065919611 Hartree
58	RY*(3)C3 s(0.08%)p99.99(91.31%)d99.99(8.61%)	0.000703804	0.752934252 Hartree
59	RY*(4)C3 s(83.00%)p0.02(2.02%)d0.18(14.98%)	0.000341802	1.582853277 Hartree
60	RY*(5)C3 s(11.23%)p0.32(3.55%)d7.59(85.22%)	0.000249847	1.816809645 Hartree
61	RY*(6)C3 s(4.53%)p5.75(26.07%)d15.31(69.40%)	0.000079625	1.798081460 Hartree
62	RY*(7)C3 s(0.64%)p12.53(7.97%)d99.99(91.40%)	0.000084427	2.136015615 Hartree
63	RY*(8)C3 s(4.77%)p2.50(11.93%)d17.48(83.31%)	0.000013099	2.002420398 Hartree
64	RY*(9)C3 s(91.08%)p0.03(2.41%)d0.07(6.52%)	0.000001467	3.972666390 Hartree
65	RY*(10)C3 s(0.71%)p3.21(2.27%)d99.99(97.02%)	0.000005038	2.090935571 Hartree
66	RY*(1)C4 s(1.97%)p44.82(88.49%)d4.83(9.53%)	0.003215638	1.113565598 Hartree
67	RY*(2)C4 s(0.14%)p99.99(72.19%)d99.99(27.67%)	0.001408560	0.998408246 Hartree
68	RY*(3)C4 s(0.99%)p93.15(92.24%)d6.83(6.76%)	0.000651248	0.742206226 Hartree
69	RY*(4)C4 s(85.96%)p0.02(1.65%)d0.14(12.39%)	0.000410337	1.580186252 Hartree
70	RY*(5)C4 s(10.17%)p0.32(3.30%)d8.51(86.53%)	0.000277590	1.811733810 Hartree
71	RY*(6)C4 s(1.01%)p6.93(7.01%)d90.96(91.98%)	0.000082664	2.125514402 Hartree
72	RY*(7)C4 s(4.84%)p4.81(23.30%)d14.83(71.86%)	0.000063362	1.849939511 Hartree
73	RY*(8)C4 s(0.27%)p28.52(7.74%)d99.99(91.99%)	0.000004832	2.035569688 Hartree
74	RY*(9)C4 s(0.07%)p28.53(2.07%)d99.99(97.86%)	0.000011996	2.126043132 Hartree
75	RY*(10)C4 s(94.62%)p0.02(2.15%)d0.03(3.22%)	0.000002452	4.033823013 Hartree
76	RY*(1)C5 s(0.00%)p1.00(92.60%)d0.08(7.40%)	0.003153379	1.035109617 Hartree
77	RY*(2)C5 s(1.36%)p53.63(72.97%)d18.87(25.67%)	0.001599546	0.959208709 Hartree
78	RY*(3)C5 s(0.00%)p1.00(95.87%)d0.04(4.13%)	0.000616578	0.702905083 Hartree
79	RY*(4)C5 s(91.66%)p0.00(0.38%)d0.09(7.95%)	0.000430407	1.571091421 Hartree
80	RY*(5)C5 s(6.20%)p0.00(0.02%)d15.11(93.78%)	0.000312209	1.852118513 Hartree
81	RY*(6)C5 s(0.00%)p1.00(4.60%)d20.76(95.40%)	0.000074734	2.184298294 Hartree
82	RY*(7)C5 s(6.19%)p3.88(24.03%)d11.27(69.77%)	0.000055553	1.800991585 Hartree
83	RY*(8)C5 s(92.77%)p0.02(2.05%)d0.06(5.17%)	0.000002860	4.017122968 Hartree
84	RY*(9)C5 s(1.86%)p0.30(0.56%)d52.51(97.58%)	0.000007123	2.155596308 Hartree
85	RY*(10)C5 s(0.00%)p1.00(7.07%)d13.13(92.93%)	0.000005736	2.070476477 Hartree
86	RY*(1)H6 s(100.00%)	0.001062458	0.645405317 Hartree
87	RY*(1)H7 s(100.00%)	0.001062458	0.645405317 Hartree
88	RY*(1)H8 s(100.00%)	0.000909590	0.639499231 Hartree
89	RY*(1)H9 s(100.00%)	0.001417633	0.657830019 Hartree
90	RY*(1)H10 s(100.00%)	0.000952416	0.640748919 Hartree
91	RY*(1)H11 s(100.00%)	0.001624981	0.663632050 Hartree
92	RY*(1)H12 s(100.00%)	0.001624981	0.663632050 Hartree
93	RY*(1)H13 s(100.00%)	0.000952416	0.640748919 Hartree
94	RY*(1)H14 s(100.00%)	0.000909590	0.639499231 Hartree
95	RY*(1)H15 s(100.00%)	0.001417633	0.657830019 Hartree

Natural Bond Orbitals

Display Range		- / 95
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	264, 265	1.986332416	-0.560751890 Hartree
2	BD(1)C1-C5	266, 267	1.987659600	-0.554030834 Hartree
3	BD(1)C1-H14	268, 269	1.986729254	-0.481474586 Hartree
4	BD(1)C1-H15	270, 271	1.985333694	-0.475651801 Hartree
5	BD(1)C2-C3	272, 273	1.985102056	-0.562368172 Hartree
6	BD(1)C2-H12	274, 275	1.983366846	-0.475987014 Hartree
7	BD(1)C2-H13	276, 277	1.985206348	-0.482569394 Hartree
8	BD(1)C3-C4	278, 279	1.986332415	-0.560751890 Hartree
9	BD(1)C3-H10	280, 281	1.985206349	-0.482569394 Hartree
10	BD(1)C3-H11	282, 283	1.983366846	-0.475987014 Hartree
11	BD(1)C4-C5	284, 285	1.987659600	-0.554030834 Hartree
12	BD(1)C4-H8	286, 287	1.986729254	-0.481474586 Hartree
13	BD(1)C4-H9	288, 289	1.985333694	-0.475651801 Hartree
14	BD(1)C5-H6	290, 291	1.987536576	-0.478527660 Hartree
15	BD(1)C5-H7	292, 293	1.987536576	-0.478527660 Hartree
16	CR(1)C1	294	1.999361079	-10.039048312 Hartree
17	CR(1)C2	295	1.999342160	-10.037124924 Hartree
18	CR(1)C3	296	1.999342160	-10.037124924 Hartree
19	CR(1)C4	297	1.999361079	-10.039048312 Hartree
20	CR(1)C5	298	1.999373393	-10.040341751 Hartree
21	RY*(1)C1	299	0.003215638	1.113565598 Hartree
22	RY*(2)C1	300	0.001408560	0.998408246 Hartree
23	RY*(3)C1	301	0.000651248	0.742206226 Hartree
24	RY*(4)C1	302	0.000410337	1.580186252 Hartree
25	RY*(5)C1	303	0.000277590	1.811733810 Hartree
26	RY*(6)C1	304	0.000082664	2.125514402 Hartree
27	RY*(7)C1	305	0.000063362	1.849939511 Hartree
28	RY*(8)C1	306	0.000004832	2.035569688 Hartree
29	RY*(9)C1	307	0.000011996	2.126043133 Hartree
30	RY*(10)C1	308	0.000002452	4.033823013 Hartree
31	RY*(1)C2	309	0.003031106	1.157558551 Hartree
32	RY*(2)C2	310	0.001195312	1.065919611 Hartree
33	RY*(3)C2	311	0.000703804	0.752934252 Hartree
34	RY*(4)C2	312	0.000341802	1.582853277 Hartree
35	RY*(5)C2	313	0.000249847	1.816809645 Hartree
36	RY*(6)C2	314	0.000079625	1.798081460 Hartree
37	RY*(7)C2	315	0.000084427	2.136015615 Hartree
38	RY*(8)C2	316	0.000013099	2.002420398 Hartree
39	RY*(9)C2	317	0.000001467	3.972666390 Hartree
40	RY*(10)C2	318	0.000005038	2.090935571 Hartree
41	RY*(1)C3	319	0.003031106	1.157558551 Hartree
42	RY*(2)C3	320	0.001195312	1.065919611 Hartree
43	RY*(3)C3	321	0.000703804	0.752934252 Hartree
44	RY*(4)C3	322	0.000341802	1.582853277 Hartree
45	RY*(5)C3	323	0.000249847	1.816809645 Hartree
46	RY*(6)C3	324	0.000079625	1.798081460 Hartree
47	RY*(7)C3	325	0.000084427	2.136015615 Hartree
48	RY*(8)C3	326	0.000013099	2.002420398 Hartree
49	RY*(9)C3	327	0.000001467	3.972666390 Hartree
50	RY*(10)C3	328	0.000005038	2.090935571 Hartree
51	RY*(1)C4	329	0.003215638	1.113565598 Hartree
52	RY*(2)C4	330	0.001408560	0.998408246 Hartree
53	RY*(3)C4	331	0.000651248	0.742206226 Hartree
54	RY*(4)C4	332	0.000410337	1.580186252 Hartree
55	RY*(5)C4	333	0.000277590	1.811733810 Hartree
56	RY*(6)C4	334	0.000082664	2.125514402 Hartree
57	RY*(7)C4	335	0.000063362	1.849939511 Hartree
58	RY*(8)C4	336	0.000004832	2.035569688 Hartree
59	RY*(9)C4	337	0.000011996	2.126043132 Hartree
60	RY*(10)C4	338	0.000002452	4.033823013 Hartree
61	RY*(1)C5	339	0.003153379	1.035109617 Hartree
62	RY*(2)C5	340	0.001599546	0.959208709 Hartree
63	RY*(3)C5	341	0.000616578	0.702905083 Hartree
64	RY*(4)C5	342	0.000430407	1.571091421 Hartree
65	RY*(5)C5	343	0.000312209	1.852118513 Hartree
66	RY*(6)C5	344	0.000074734	2.184298294 Hartree
67	RY*(7)C5	345	0.000055553	1.800991585 Hartree
68	RY*(8)C5	346	0.000002860	4.017122968 Hartree
69	RY*(9)C5	347	0.000007123	2.155596308 Hartree
70	RY*(10)C5	348	0.000005736	2.070476477 Hartree
71	RY*(1)H6	349	0.001062458	0.645405317 Hartree
72	RY*(1)H7	350	0.001062458	0.645405317 Hartree
73	RY*(1)H8	351	0.000909590	0.639499231 Hartree
74	RY*(1)H9	352	0.001417633	0.657830019 Hartree
75	RY*(1)H10	353	0.000952416	0.640748919 Hartree
76	RY*(1)H11	354	0.001624981	0.663632050 Hartree
77	RY*(1)H12	355	0.001624981	0.663632050 Hartree
78	RY*(1)H13	356	0.000952416	0.640748919 Hartree
79	RY*(1)H14	357	0.000909590	0.639499231 Hartree
80	RY*(1)H15	358	0.001417633	0.657830019 Hartree
81	BD*(1)C1-C2		0.012618371	0.390368199 Hartree
82	BD*(1)C1-C5		0.013121791	0.380353574 Hartree
83	BD*(1)C1-H14		0.009256020	0.478872831 Hartree
84	BD*(1)C1-H15		0.011356063	0.466928045 Hartree
85	BD*(1)C2-C3		0.012928599	0.391954242 Hartree
86	BD*(1)C2-H12		0.013947168	0.462213598 Hartree
87	BD*(1)C2-H13		0.010150552	0.478628117 Hartree
88	BD*(1)C3-C4		0.012618371	0.390368199 Hartree
89	BD*(1)C3-H10		0.010150552	0.478628117 Hartree
90	BD*(1)C3-H11		0.013947168	0.462213598 Hartree
91	BD*(1)C4-C5		0.013121791	0.380353574 Hartree
92	BD*(1)C4-H8		0.009256020	0.478872831 Hartree
93	BD*(1)C4-H9		0.011356063	0.466928045 Hartree
94	BD*(1)C5-H6		0.009049689	0.475972096 Hartree
95	BD*(1)C5-H7		0.009049689	0.475972096 Hartree

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