WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H10
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-196.539771788 Hartree
Dipole Moment	0.5289 Debye
Server	batch (390600)
CPU time	37 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.508226
2	C	0.226102
3	C	-0.308992
4	C	-0.450785
5	H	0.142384
6	H	0.150489
7	H	0.150489
8	H	0.141935
9	H	0.141935
10	C	-0.399627
11	H	0.133652
12	H	0.127236
13	H	0.151769
14	H	0.150820
15	H	0.150820

Molecular Orbitals

Display Range		- / 95
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18909 Hartree
2	-	2	-10.18444 Hartree
3	-	2	-10.17699 Hartree
4	-	2	-10.17318 Hartree
5	-	2	-10.16458 Hartree
6	-	2	-0.80700 Hartree
7	-	2	-0.73236 Hartree
8	-	2	-0.67623 Hartree
9	-	2	-0.62606 Hartree
10	-	2	-0.51280 Hartree
11	-	2	-0.45902 Hartree
12	-	2	-0.44791 Hartree
13	-	2	-0.42567 Hartree
14	-	2	-0.40229 Hartree
15	-	2	-0.38978 Hartree
16	-	2	-0.36391 Hartree
17	-	2	-0.34460 Hartree
18	-	2	-0.34239 Hartree
19	-	2	-0.32414 Hartree
20	-	2	-0.23915 Hartree
21	-	0	0.03253 Hartree
22	-	0	0.09549 Hartree
23	-	0	0.12436 Hartree
24	-	0	0.14121 Hartree
25	-	0	0.15173 Hartree
26	-	0	0.15827 Hartree
27	-	0	0.17026 Hartree
28	-	0	0.18778 Hartree
29	-	0	0.19086 Hartree
30	-	0	0.19683 Hartree
31	-	0	0.20855 Hartree
32	-	0	0.24803 Hartree
33	-	0	0.25332 Hartree
34	-	0	0.31542 Hartree
35	-	0	0.37823 Hartree
36	-	0	0.49523 Hartree
37	-	0	0.52157 Hartree
38	-	0	0.53157 Hartree
39	-	0	0.55571 Hartree
40	-	0	0.57057 Hartree
41	-	0	0.60877 Hartree
42	-	0	0.63966 Hartree
43	-	0	0.64759 Hartree
44	-	0	0.68066 Hartree
45	-	0	0.68169 Hartree
46	-	0	0.71248 Hartree
47	-	0	0.77457 Hartree
48	-	0	0.80649 Hartree
49	-	0	0.83474 Hartree
50	-	0	0.85367 Hartree
51	-	0	0.85900 Hartree
52	-	0	0.89797 Hartree
53	-	0	0.90694 Hartree
54	-	0	0.91333 Hartree
55	-	0	0.93200 Hartree
56	-	0	0.94025 Hartree
57	-	0	0.95133 Hartree
58	-	0	0.97198 Hartree
59	-	0	0.97310 Hartree
60	-	0	1.03657 Hartree
61	-	0	1.13449 Hartree
62	-	0	1.18187 Hartree
63	-	0	1.24905 Hartree
64	-	0	1.38077 Hartree
65	-	0	1.42228 Hartree
66	-	0	1.46340 Hartree
67	-	0	1.58038 Hartree
68	-	0	1.69377 Hartree
69	-	0	1.69438 Hartree
70	-	0	1.83576 Hartree
71	-	0	1.85538 Hartree
72	-	0	1.86450 Hartree
73	-	0	1.92954 Hartree
74	-	0	1.95492 Hartree
75	-	0	1.97447 Hartree
76	-	0	2.05802 Hartree
77	-	0	2.09100 Hartree
78	-	0	2.14692 Hartree
79	-	0	2.21606 Hartree
80	-	0	2.25175 Hartree
81	-	0	2.30341 Hartree
82	-	0	2.31994 Hartree
83	-	0	2.32951 Hartree
84	-	0	2.42274 Hartree
85	-	0	2.42585 Hartree
86	-	0	2.48050 Hartree
87	-	0	2.58193 Hartree
88	-	0	2.61054 Hartree
89	-	0	2.89529 Hartree
90	-	0	2.95918 Hartree
91	-	0	4.10535 Hartree
92	-	0	4.18534 Hartree
93	-	0	4.23233 Hartree
94	-	0	4.35441 Hartree
95	-	0	4.54490 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.69596
2	C	-0.00927
3	C	-0.48049
4	C	-0.68361
5	H	0.23659
6	H	0.23105
7	H	0.23105
8	H	0.24012
9	H	0.24012
10	C	-0.45382
11	H	0.21636
12	H	0.21596
13	H	0.23861
14	H	0.23665
15	H	0.23665

Natural Atomic Orbitals

Display Range		- / 95
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994467	-10.176958312 Hartree
2	C1 Val(2s)	1.104360324	-0.176518724 Hartree
3	C1 Ryd(3s)	0.000210523	1.291451462 Hartree
4	C1 Ryd(4s)	0.000025785	4.259317006 Hartree
5	C1 Val(2p)	1.179648614	-0.066209771 Hartree
6	C1 Ryd(3p)	0.001718750	0.609653501 Hartree
7	C1 Val(2p)	1.165425493	-0.062895008 Hartree
8	C1 Ryd(3p)	0.001686303	0.638762952 Hartree
9	C1 Val(2p)	1.238544011	-0.081248036 Hartree
10	C1 Ryd(3p)	0.000142686	0.646292146 Hartree
11	C1 Ryd(3d)	0.000963126	2.213302012 Hartree
12	C1 Ryd(3d)	0.001592270	2.180826491 Hartree
13	C1 Ryd(3d)	0.000156604	1.776425507 Hartree
14	C1 Ryd(3d)	0.000616378	2.054726383 Hartree
15	C1 Ryd(3d)	0.000874661	2.099999262 Hartree
16	C2 Cor(1s)	1.999996657	-10.189050838 Hartree
17	C2 Val(2s)	0.904708908	-0.070262979 Hartree
18	C2 Ryd(3s)	0.000671509	0.995960388 Hartree
19	C2 Ryd(4s)	0.000069211	4.320793260 Hartree
20	C2 Val(2p)	1.091420946	0.009606678 Hartree
21	C2 Ryd(3p)	0.004003938	0.851205008 Hartree
22	C2 Val(2p)	1.031523837	-0.000628196 Hartree
23	C2 Ryd(3p)	0.003160197	1.051986635 Hartree
24	C2 Val(2p)	0.967718721	-0.081010623 Hartree
25	C2 Ryd(3p)	0.002534915	0.699033929 Hartree
26	C2 Ryd(3d)	0.000858594	2.408877161 Hartree
27	C2 Ryd(3d)	0.000988582	1.979107360 Hartree
28	C2 Ryd(3d)	0.000228105	1.918188096 Hartree
29	C2 Ryd(3d)	0.000847473	2.406488483 Hartree
30	C2 Ryd(3d)	0.000542912	2.235717060 Hartree
31	C3 Cor(1s)	1.999994228	-10.184404399 Hartree
32	C3 Val(2s)	1.037519489	-0.153207362 Hartree
33	C3 Ryd(3s)	0.000745445	1.414243406 Hartree
34	C3 Ryd(4s)	0.000038736	4.339800017 Hartree
35	C3 Val(2p)	1.153753664	-0.062130936 Hartree
36	C3 Ryd(3p)	0.001815289	0.662138725 Hartree
37	C3 Val(2p)	1.043134236	-0.035088515 Hartree
38	C3 Ryd(3p)	0.001332486	0.653607263 Hartree
39	C3 Val(2p)	1.236443193	-0.079546562 Hartree
40	C3 Ryd(3p)	0.001568912	0.781202789 Hartree
41	C3 Ryd(3d)	0.000722008	2.274528648 Hartree
42	C3 Ryd(3d)	0.001748537	2.191740302 Hartree
43	C3 Ryd(3d)	0.000305183	1.857413840 Hartree
44	C3 Ryd(3d)	0.000676206	2.100991714 Hartree
45	C3 Ryd(3d)	0.000689959	2.117436390 Hartree
46	C4 Cor(1s)	1.999994527	-10.173142461 Hartree
47	C4 Val(2s)	1.105743379	-0.178956581 Hartree
48	C4 Ryd(3s)	0.000318412	1.275373760 Hartree
49	C4 Ryd(4s)	0.000025330	4.253468684 Hartree
50	C4 Val(2p)	1.175765631	-0.063380410 Hartree
51	C4 Ryd(3p)	0.001247867	0.635010451 Hartree
52	C4 Val(2p)	1.150288854	-0.059255919 Hartree
53	C4 Ryd(3p)	0.001739099	0.678685977 Hartree
54	C4 Val(2p)	1.243318204	-0.075205498 Hartree
55	C4 Ryd(3p)	0.001059773	0.646280745 Hartree
56	C4 Ryd(3d)	0.000996396	2.221495957 Hartree
57	C4 Ryd(3d)	0.001570840	2.187961171 Hartree
58	C4 Ryd(3d)	0.000073917	1.806054943 Hartree
59	C4 Ryd(3d)	0.000534121	1.926309393 Hartree
60	C4 Ryd(3d)	0.000938252	2.099391809 Hartree
61	H5 Val(1s)	0.762644462	0.107536567 Hartree
62	H5 Ryd(2s)	0.000760608	0.657421070 Hartree
63	H6 Val(1s)	0.767830395	0.105074602 Hartree
64	H6 Ryd(2s)	0.001118426	0.685575632 Hartree
65	H7 Val(1s)	0.767830395	0.105074602 Hartree
66	H7 Ryd(2s)	0.001118426	0.685575632 Hartree
67	H8 Val(1s)	0.758136816	0.098168152 Hartree
68	H8 Ryd(2s)	0.001746561	0.681981589 Hartree
69	H9 Val(1s)	0.758136816	0.098168152 Hartree
70	H9 Ryd(2s)	0.001746561	0.681981589 Hartree
71	C10 Cor(1s)	1.999996585	-10.164555293 Hartree
72	C10 Val(2s)	1.044119198	-0.109570417 Hartree
73	C10 Ryd(3s)	0.000378607	1.460237120 Hartree
74	C10 Ryd(4s)	0.000023298	3.667779742 Hartree
75	C10 Val(2p)	1.136572126	0.003887903 Hartree
76	C10 Ryd(3p)	0.002274534	0.588891437 Hartree
77	C10 Val(2p)	1.208548933	-0.032071611 Hartree
78	C10 Ryd(3p)	0.002828579	1.010475884 Hartree
79	C10 Val(2p)	1.053905436	-0.096653786 Hartree
80	C10 Ryd(3p)	0.001187980	0.598490603 Hartree
81	C10 Ryd(3d)	0.001246910	2.296304760 Hartree
82	C10 Ryd(3d)	0.000694881	1.937110318 Hartree
83	C10 Ryd(3d)	0.000033394	1.715299714 Hartree
84	C10 Ryd(3d)	0.001039821	2.300773877 Hartree
85	C10 Ryd(3d)	0.000974553	2.139726355 Hartree
86	H11 Val(1s)	0.782843467	0.112592540 Hartree
87	H11 Ryd(2s)	0.000794746	0.690778202 Hartree
88	H12 Val(1s)	0.783132384	0.109771412 Hartree
89	H12 Ryd(2s)	0.000909107	0.642648808 Hartree
90	H13 Val(1s)	0.760483925	0.107201309 Hartree
91	H13 Ryd(2s)	0.000908487	0.670695015 Hartree
92	H14 Val(1s)	0.762152939	0.096059569 Hartree
93	H14 Ryd(2s)	0.001195514	0.674196656 Hartree
94	H15 Val(1s)	0.762152939	0.096059569 Hartree
95	H15 Ryd(2s)	0.001195514	0.674196656 Hartree

Natural Hybrid Orbitals

Display Range		- / 95
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994467	-10.176958312 Hartree
2	CR(1)C2 s(100.00%)	1.999996657	-10.189050838 Hartree
3	CR(1)C3 s(100.00%)	1.999994228	-10.184404399 Hartree
4	CR(1)C4 s(100.00%)	1.999994527	-10.173142461 Hartree
5	CR(1)C10 s(100.00%)	1.999996585	-10.164555293 Hartree
6	BD(1)C1(C2) 1s(29.32%)p2.41(70.63%)d0.00(0.06%)	0.998247687	-0.045994305 Hartree
7	BD(1)C2(C1) 2s(30.62%)p2.26(69.33%)d0.00(0.05%)	1.001778703	-0.042862504 Hartree
8	BD(1)C1(H13) 1s(24.27%)p3.12(75.65%)d0.00(0.08%)	1.235085755	-0.106470960 Hartree
9	BD(1)H13(C1) 13s(100.00%)	0.760483585	0.107590276 Hartree
10	BD(1)C1(H14) 1s(23.20%)p3.31(76.72%)d0.00(0.08%)	1.229581742	-0.108897974 Hartree
11	BD(1)H14(C1) 14s(100.00%)	0.762150156	0.097171765 Hartree
12	BD(1)C1(H15) 1s(23.20%)p3.31(76.72%)d0.00(0.08%)	1.229581742	-0.108897974 Hartree
13	BD(1)H15(C1) 15s(100.00%)	0.762150156	0.097171765 Hartree
14	BD(1)C2(C3) 2s(31.15%)p2.21(68.80%)d0.00(0.05%)	1.000225846	-0.038230471 Hartree
15	BD(1)C3(C2) 3s(28.24%)p2.54(71.70%)d0.00(0.05%)	1.005732272	-0.043846711 Hartree
16	BD(1)C2(C10) 2s(38.14%)p1.62(61.80%)d0.00(0.06%)	1.028019502	0.027898125 Hartree
17	BD(1)C10(C2) 10s(40.14%)p1.49(59.78%)d0.00(0.09%)	0.972408057	0.061662667 Hartree
18	BD(2)C2(C10) 2s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.968395274	-0.081807441 Hartree
19	BD(2)C10(C2) 10s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.055577563	-0.098621856 Hartree
20	BD(1)C3(C4) 3s(27.95%)p2.58(72.01%)d0.00(0.05%)	1.010939906	-0.057617401 Hartree
21	BD(1)C4(C3) 4s(28.48%)p2.51(71.47%)d0.00(0.05%)	0.986263723	-0.048988114 Hartree
22	BD(1)C3(H8) 3s(21.92%)p3.56(77.99%)d0.00(0.09%)	1.229086703	-0.105759297 Hartree
23	BD(1)H8(C3) 8s(100.00%)	0.758129076	0.100034029 Hartree
24	BD(1)C3(H9) 3s(21.92%)p3.56(77.99%)d0.00(0.09%)	1.229086703	-0.105759297 Hartree
25	BD(1)H9(C3) 9s(100.00%)	0.758129076	0.100034029 Hartree
26	BD(1)C4(H5) 4s(23.90%)p3.18(76.01%)d0.00(0.09%)	1.231575532	-0.101956720 Hartree
27	BD(1)H5(C4) 5s(100.00%)	0.762644424	0.107667332 Hartree
28	BD(1)C4(H6) 4s(23.80%)p3.20(76.11%)d0.00(0.09%)	1.231063451	-0.104220616 Hartree
29	BD(1)H6(C4) 6s(100.00%)	0.767828880	0.105901584 Hartree
30	BD(1)C4(H7) 4s(23.80%)p3.20(76.11%)d0.00(0.09%)	1.231063451	-0.104220616 Hartree
31	BD(1)H7(C4) 7s(100.00%)	0.767828880	0.105901584 Hartree
32	BD(1)C10(H11) 10s(30.07%)p2.32(69.84%)d0.00(0.09%)	1.211345514	-0.087749229 Hartree
33	BD(1)H11(C10) 11s(100.00%)	0.782841601	0.113472801 Hartree
34	BD(1)C10(H12) 10s(29.73%)p2.36(70.18%)d0.00(0.09%)	1.210673034	-0.087749869 Hartree
35	BD(1)H12(C10) 12s(100.00%)	0.783129815	0.110792458 Hartree
36	RY(1)C1 s(0.05%)p99.99(92.27%)d99.99(7.68%)	0.002618441	0.829427972 Hartree
37	RY(2)C1 s(0.00%)p1.00(25.53%)d2.92(74.47%)	0.000510030	1.747852452 Hartree
38	RY(3)C1 s(45.61%)p1.12(51.05%)d0.07(3.34%)	0.000264379	1.014791636 Hartree
39	RY(4)C1 s(51.92%)p0.85(44.30%)d0.07(3.78%)	0.000035555	1.409996371 Hartree
40	RY(5)C1 s(0.00%)p1.00(50.00%)d1.00(50.00%)	0.000026091	1.276959267 Hartree
41	RY(6)C1 s(43.11%)p0.04(1.91%)d1.28(54.97%)	0.000008128	2.602588070 Hartree
42	RY(7)C1 s(41.08%)p0.03(1.16%)d1.41(57.76%)	0.000003266	3.021325556 Hartree
43	RY(8)C1 s(7.24%)p0.89(6.47%)d11.92(86.29%)	0.000002632	2.074422514 Hartree
44	RY(9)C1 s(0.00%)p1.00(24.58%)d3.07(75.42%)	0.000000005	1.573539448 Hartree
45	RY(10)C1 s(11.00%)p0.27(3.02%)d7.82(85.98%)	0.000000076	2.203243111 Hartree
46	RY(1)C2 s(4.59%)p19.69(90.40%)d1.09(5.01%)	0.003983557	1.059308988 Hartree
47	RY(2)C2 s(3.82%)p23.34(89.06%)d1.87(7.12%)	0.003178312	1.082954312 Hartree
48	RY(3)C2 s(0.00%)p1.00(82.70%)d0.21(17.30%)	0.002877847	0.913901787 Hartree
49	RY(4)C2 s(9.07%)p0.03(0.24%)d10.00(90.70%)	0.000381255	2.271337225 Hartree
50	RY(5)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000196210	1.912188293 Hartree
51	RY(6)C2 s(79.34%)p0.07(5.91%)d0.19(14.76%)	0.000171155	2.327457000 Hartree
52	RY(7)C2 s(8.36%)p1.20(10.02%)d9.76(81.61%)	0.000059137	2.163448200 Hartree
53	RY(8)C2 s(90.31%)p0.05(4.43%)d0.06(5.26%)	0.000009891	2.968626812 Hartree
54	RY(9)C2 s(0.00%)p1.00(17.37%)d4.76(82.63%)	0.000000992	1.771036124 Hartree
55	RY(10)C2 s(4.60%)p0.00(0.01%)d20.74(95.39%)	0.000000169	2.389805810 Hartree
56	RY(1)C3 s(2.77%)p31.99(88.54%)d3.14(8.69%)	0.002510779	0.881410438 Hartree
57	RY(2)C3 s(0.00%)p1.00(80.61%)d0.24(19.39%)	0.001772649	1.155142339 Hartree
58	RY(3)C3 s(1.19%)p59.57(70.87%)d23.49(27.94%)	0.000791860	1.094315377 Hartree
59	RY(4)C3 s(0.00%)p1.00(0.96%)d99.99(99.04%)	0.000335573	1.903609732 Hartree
60	RY(5)C3 s(83.82%)p0.07(6.09%)d0.12(10.09%)	0.000168291	1.788010788 Hartree
61	RY(6)C3 s(11.87%)p1.09(12.90%)d6.34(75.23%)	0.000040776	2.024519464 Hartree
62	RY(7)C3 s(41.69%)p0.29(12.18%)d1.11(46.13%)	0.000024127	2.733613594 Hartree
63	RY(8)C3 s(0.00%)p1.00(18.55%)d4.39(81.45%)	0.000000559	1.767101107 Hartree
64	RY(9)C3 s(55.74%)p0.08(4.18%)d0.72(40.08%)	0.000001204	3.017893390 Hartree
65	RY(10)C3 s(2.89%)p1.88(5.42%)d31.71(91.69%)	0.000001938	2.010496197 Hartree
66	RY(1)C4 s(1.79%)p50.47(90.35%)d4.39(7.86%)	0.001948515	0.919969786 Hartree
67	RY(2)C4 s(0.00%)p1.00(80.32%)d0.25(19.68%)	0.001305858	0.969842836 Hartree
68	RY(3)C4 s(35.03%)p1.29(45.29%)d0.56(19.68%)	0.000223790	1.138365489 Hartree
69	RY(4)C4 s(37.17%)p1.31(48.84%)d0.38(14.00%)	0.000138169	1.340070356 Hartree
70	RY(5)C4 s(0.00%)p1.00(8.25%)d11.13(91.75%)	0.000015183	1.932789120 Hartree
71	RY(6)C4 s(4.15%)p0.63(2.62%)d22.45(93.23%)	0.000013505	2.069963505 Hartree
72	RY(7)C4 s(29.66%)p0.24(7.22%)d2.13(63.12%)	0.000006061	1.832032885 Hartree
73	RY(8)C4 s(0.00%)p1.00(11.55%)d7.66(88.45%)	0.000001532	1.732603808 Hartree
74	RY(9)C4 s(66.19%)p0.08(5.21%)d0.43(28.60%)	0.000001204	3.154844463 Hartree
75	RY(10)C4 s(26.02%)p0.03(0.66%)d2.82(73.32%)	0.000000101	2.622138303 Hartree
76	RY(1)H5 s(100.00%)	0.000760646	0.657290305 Hartree
77	RY(1)H6 s(100.00%)	0.001119941	0.684748650 Hartree
78	RY(1)H7 s(100.00%)	0.001119941	0.684748650 Hartree
79	RY(1)H8 s(100.00%)	0.001754302	0.680115712 Hartree
80	RY(1)H9 s(100.00%)	0.001754302	0.680115712 Hartree
81	RY(1)C10 s(0.00%)p1.00(91.46%)d0.09(8.54%)	0.002989526	1.194318851 Hartree
82	RY(2)C10 s(16.71%)p4.96(82.85%)d0.03(0.44%)	0.000512770	0.693995575 Hartree
83	RY(3)C10 s(0.00%)p1.00(94.20%)d0.06(5.80%)	0.000236974	0.660245440 Hartree
84	RY(4)C10 s(41.88%)p0.08(3.43%)d1.31(54.69%)	0.000066814	2.025004312 Hartree
85	RY(5)C10 s(0.00%)p1.00(0.49%)d99.99(99.51%)	0.000007029	1.709476005 Hartree
86	RY(6)C10 s(18.97%)p0.34(6.48%)d3.93(74.55%)	0.000006478	2.406465939 Hartree
87	RY(7)C10 s(48.33%)p0.26(12.59%)d0.81(39.08%)	0.000003057	1.580870016 Hartree
88	RY(8)C10 s(60.72%)p0.03(1.65%)d0.62(37.62%)	0.000000413	3.475246071 Hartree
89	RY(9)C10 s(0.00%)p1.00(5.38%)d17.59(94.62%)	0.000000124	1.883147262 Hartree
90	RY(10)C10 s(13.46%)p0.13(1.73%)d6.30(84.81%)	0.000000897	2.064370717 Hartree
91	RY(1)H11 s(100.00%)	0.000796612	0.689897941 Hartree
92	RY(1)H12 s(100.00%)	0.000911677	0.641627761 Hartree
93	RY(1)H13 s(100.00%)	0.000908827	0.670306048 Hartree
94	RY(1)H14 s(100.00%)	0.001198297	0.673084460 Hartree
95	RY(1)H15 s(100.00%)	0.001198297	0.673084460 Hartree

Natural Bond Orbitals

Display Range		- / 95
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994467	-10.176958312 Hartree
2	CR(1)C2	2	1.999996657	-10.189050838 Hartree
3	CR(1)C3	3	1.999994228	-10.184404399 Hartree
4	CR(1)C4	4	1.999994527	-10.173142461 Hartree
5	CR(1)C10	5	1.999996585	-10.164555293 Hartree
6	BD(1)C1-C2	6, 7	1.982754342	-0.520840861 Hartree
7	BD(1)C1-H13	8, 9	1.990755495	-0.461613722 Hartree
8	BD(1)C1-H14	10, 11	1.981606670	-0.459897805 Hartree
9	BD(1)C1-H15	12, 13	1.981606670	-0.459897805 Hartree
10	BD(1)C2-C3	14, 15	1.978729674	-0.518160893 Hartree
11	BD(1)C2-C10	16, 17	1.986830763	-0.598096051 Hartree
12	BD(2)C2-C10	18, 19	1.963711150	-0.250441022 Hartree
13	BD(1)C3-C4	20, 21	1.991040424	-0.507983923 Hartree
14	BD(1)C3-H8	22, 23	1.971253034	-0.452471550 Hartree
15	BD(1)C3-H9	24, 25	1.971253034	-0.452471550 Hartree
16	BD(1)C4-H5	26, 27	1.989646213	-0.457904730 Hartree
17	BD(1)C4-H6	28, 29	1.990893255	-0.457431415 Hartree
18	BD(1)C4-H7	30, 31	1.990893255	-0.457431415 Hartree
19	BD(1)C10-H11	32, 33	1.985353282	-0.467433007 Hartree
20	BD(1)C10-H12	34, 35	1.985567994	-0.465873414 Hartree
21	BD*(1)C1-C2		0.017272048	0.431984052 Hartree
22	BD*(1)C1-H13		0.004813844	0.462733039 Hartree
23	BD*(1)C1-H14		0.010125228	0.448171597 Hartree
24	BD*(1)C1-H15		0.010125228	0.448171597 Hartree
25	BD*(1)C2-C3		0.027228444	0.436083711 Hartree
26	BD*(1)C2-C10		0.013596797	0.687656844 Hartree
27	BD*(2)C2-C10		0.060261687	0.070011725 Hartree
28	BD*(1)C3-C4		0.006163205	0.401378408 Hartree
29	BD*(1)C3-H8		0.015962745	0.446746282 Hartree
30	BD*(1)C3-H9		0.015962745	0.446746282 Hartree
31	BD*(1)C4-H5		0.004573744	0.463615342 Hartree
32	BD*(1)C4-H6		0.007999076	0.459112383 Hartree
33	BD*(1)C4-H7		0.007999076	0.459112383 Hartree
34	BD*(1)C10-H11		0.008833832	0.493156578 Hartree
35	BD*(1)C10-H12		0.008234855	0.488916003 Hartree
36	RY(1)C1	36	0.002618441	0.829427972 Hartree
37	RY(2)C1	37	0.000510030	1.747852452 Hartree
38	RY(3)C1	38	0.000264379	1.014791636 Hartree
39	RY(4)C1	39	0.000035555	1.409996371 Hartree
40	RY(5)C1	40	0.000026091	1.276959267 Hartree
41	RY(6)C1	41	0.000008128	2.602588070 Hartree
42	RY(7)C1	42	0.000003266	3.021325556 Hartree
43	RY(8)C1	43	0.000002632	2.074422514 Hartree
44	RY(9)C1	44	0.000000005	1.573539448 Hartree
45	RY(10)C1	45	0.000000076	2.203243111 Hartree
46	RY(1)C2	46	0.003983557	1.059308988 Hartree
47	RY(2)C2	47	0.003178312	1.082954312 Hartree
48	RY(3)C2	48	0.002877847	0.913901787 Hartree
49	RY(4)C2	49	0.000381255	2.271337225 Hartree
50	RY(5)C2	50	0.000196210	1.912188293 Hartree
51	RY(6)C2	51	0.000171155	2.327457000 Hartree
52	RY(7)C2	52	0.000059137	2.163448200 Hartree
53	RY(8)C2	53	0.000009891	2.968626812 Hartree
54	RY(9)C2	54	0.000000992	1.771036124 Hartree
55	RY(10)C2	55	0.000000169	2.389805810 Hartree
56	RY(1)C3	56	0.002510779	0.881410438 Hartree
57	RY(2)C3	57	0.001772649	1.155142339 Hartree
58	RY(3)C3	58	0.000791860	1.094315377 Hartree
59	RY(4)C3	59	0.000335573	1.903609732 Hartree
60	RY(5)C3	60	0.000168291	1.788010788 Hartree
61	RY(6)C3	61	0.000040776	2.024519464 Hartree
62	RY(7)C3	62	0.000024127	2.733613594 Hartree
63	RY(8)C3	63	0.000000559	1.767101107 Hartree
64	RY(9)C3	64	0.000001204	3.017893390 Hartree
65	RY(10)C3	65	0.000001938	2.010496197 Hartree
66	RY(1)C4	66	0.001948515	0.919969786 Hartree
67	RY(2)C4	67	0.001305858	0.969842836 Hartree
68	RY(3)C4	68	0.000223790	1.138365489 Hartree
69	RY(4)C4	69	0.000138169	1.340070356 Hartree
70	RY(5)C4	70	0.000015183	1.932789120 Hartree
71	RY(6)C4	71	0.000013505	2.069963505 Hartree
72	RY(7)C4	72	0.000006061	1.832032885 Hartree
73	RY(8)C4	73	0.000001532	1.732603808 Hartree
74	RY(9)C4	74	0.000001204	3.154844463 Hartree
75	RY(10)C4	75	0.000000101	2.622138303 Hartree
76	RY(1)H5	76	0.000760646	0.657290305 Hartree
77	RY(1)H6	77	0.001119941	0.684748650 Hartree
78	RY(1)H7	78	0.001119941	0.684748650 Hartree
79	RY(1)H8	79	0.001754302	0.680115712 Hartree
80	RY(1)H9	80	0.001754302	0.680115712 Hartree
81	RY(1)C10	81	0.002989526	1.194318851 Hartree
82	RY(2)C10	82	0.000512770	0.693995575 Hartree
83	RY(3)C10	83	0.000236974	0.660245440 Hartree
84	RY(4)C10	84	0.000066814	2.025004312 Hartree
85	RY(5)C10	85	0.000007029	1.709476005 Hartree
86	RY(6)C10	86	0.000006478	2.406465939 Hartree
87	RY(7)C10	87	0.000003057	1.580870016 Hartree
88	RY(8)C10	88	0.000000413	3.475246071 Hartree
89	RY(9)C10	89	0.000000124	1.883147262 Hartree
90	RY(10)C10	90	0.000000897	2.064370717 Hartree
91	RY(1)H11	91	0.000796612	0.689897941 Hartree
92	RY(1)H12	92	0.000911677	0.641627761 Hartree
93	RY(1)H13	93	0.000908827	0.670306048 Hartree
94	RY(1)H14	94	0.001198297	0.673084460 Hartree
95	RY(1)H15	95	0.001198297	0.673084460 Hartree

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