WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H8
Symmetry	C2H
Basis	6-31G(d)
RB3LYP Energy	-157.226911778 Hartree
Dipole Moment	0.0000 Debye
Server	batch (521386)
CPU time	33.8 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 76
Orbital	Symmetry	Occupancy	Energy	Actions
1	AG	2	-10.17816 Hartree
2	BU	2	-10.17733 Hartree
3	AG	2	-10.17696 Hartree
4	BU	2	-10.17692 Hartree
5	AG	2	-0.78911 Hartree
6	BU	2	-0.72169 Hartree
7	AG	2	-0.63720 Hartree
8	BU	2	-0.54070 Hartree
9	BU	2	-0.43725 Hartree
10	AG	2	-0.43488 Hartree
11	AU	2	-0.41040 Hartree
12	BG	2	-0.39743 Hartree
13	BU	2	-0.36920 Hartree
14	AG	2	-0.35589 Hartree
15	AG	2	-0.33510 Hartree
16	AU	2	-0.23498 Hartree
17	BG	0	0.03629 Hartree
18	BU	0	0.12124 Hartree
19	AG	0	0.12217 Hartree
20	BU	0	0.12653 Hartree
21	BG	0	0.17281 Hartree
22	AG	0	0.17642 Hartree
23	AU	0	0.18400 Hartree
24	BU	0	0.18613 Hartree
25	AG	0	0.18692 Hartree
26	BU	0	0.24719 Hartree
27	AG	0	0.30756 Hartree
28	BU	0	0.43275 Hartree
29	AG	0	0.50211 Hartree
30	BU	0	0.51438 Hartree
31	AU	0	0.53954 Hartree
32	BG	0	0.56577 Hartree
33	AG	0	0.58808 Hartree
34	BU	0	0.62137 Hartree
35	BG	0	0.67410 Hartree
36	AU	0	0.70386 Hartree
37	AG	0	0.72623 Hartree
38	BU	0	0.74346 Hartree
39	AG	0	0.77520 Hartree
40	BU	0	0.78682 Hartree
41	AU	0	0.86724 Hartree
42	BU	0	0.88432 Hartree
43	AG	0	0.88815 Hartree
44	BG	0	0.89529 Hartree
45	AG	0	0.92312 Hartree
46	BU	0	0.93574 Hartree
47	BU	0	0.95744 Hartree
48	AG	0	0.96461 Hartree
49	BU	0	1.16137 Hartree
50	AG	0	1.21703 Hartree
51	AG	0	1.28585 Hartree
52	AU	0	1.37874 Hartree
53	BU	0	1.41090 Hartree
54	BG	0	1.47167 Hartree
55	AU	0	1.65986 Hartree
56	AG	0	1.76337 Hartree
57	BU	0	1.80411 Hartree
58	BU	0	1.87375 Hartree
59	BG	0	1.92346 Hartree
60	AG	0	1.94863 Hartree
61	AG	0	2.05358 Hartree
62	AU	0	2.09458 Hartree
63	BU	0	2.21927 Hartree
64	BG	0	2.27993 Hartree
65	AG	0	2.29008 Hartree
66	BU	0	2.29739 Hartree
67	AU	0	2.37090 Hartree
68	AG	0	2.41739 Hartree
69	BG	0	2.47574 Hartree
70	BU	0	2.65691 Hartree
71	BU	0	2.83770 Hartree
72	AG	0	2.93760 Hartree
73	AG	0	4.11344 Hartree
74	BU	0	4.18965 Hartree
75	AG	0	4.32329 Hartree
76	BU	0	4.44517 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.70197
2	C	-0.22229
3	C	-0.22229
4	C	-0.70197
5	H	0.23258
6	H	0.23817
7	H	0.23817
8	H	0.21533
9	H	0.21533
10	H	0.23258
11	H	0.23817
12	H	0.23817

Natural Atomic Orbitals

Display Range		- / 76
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994526	-10.176935906 Hartree
2	C1 Val(2s)	1.110270053	-0.179016427 Hartree
3	C1 Ryd(3s)	0.000263294	1.335281357 Hartree
4	C1 Ryd(4s)	0.000012574	4.162251257 Hartree
5	C1 Val(2p)	1.248068064	-0.077652350 Hartree
6	C1 Ryd(3p)	0.002538642	0.672589587 Hartree
7	C1 Val(2p)	1.097761577	-0.047837385 Hartree
8	C1 Ryd(3p)	0.000638791	0.540055488 Hartree
9	C1 Val(2p)	1.238084524	-0.078475800 Hartree
10	C1 Ryd(3p)	0.000162447	0.632489722 Hartree
11	C1 Ryd(3d)	0.000611956	2.009810956 Hartree
12	C1 Ryd(3d)	0.001006569	2.020527390 Hartree
13	C1 Ryd(3d)	0.000766535	1.931309003 Hartree
14	C1 Ryd(3d)	0.000897854	2.205026616 Hartree
15	C1 Ryd(3d)	0.000892361	2.101532072 Hartree
16	C2 Cor(1s)	1.999996507	-10.177689914 Hartree
17	C2 Val(2s)	0.974658339	-0.090964746 Hartree
18	C2 Ryd(3s)	0.000931488	1.091453455 Hartree
19	C2 Ryd(4s)	0.000049702	4.141300888 Hartree
20	C2 Val(2p)	1.169302983	-0.010197735 Hartree
21	C2 Ryd(3p)	0.003182958	0.855948296 Hartree
22	C2 Val(2p)	1.055870720	0.005895190 Hartree
23	C2 Ryd(3p)	0.003291747	0.835505584 Hartree
24	C2 Val(2p)	1.009370890	-0.087369254 Hartree
25	C2 Ryd(3p)	0.001972629	0.625149440 Hartree
26	C2 Ryd(3d)	0.001120772	2.361964348 Hartree
27	C2 Ryd(3d)	0.000538231	1.864973771 Hartree
28	C2 Ryd(3d)	0.000400269	1.911163286 Hartree
29	C2 Ryd(3d)	0.000856403	2.334727567 Hartree
30	C2 Ryd(3d)	0.000751270	2.191513518 Hartree
31	C3 Cor(1s)	1.999996507	-10.177689914 Hartree
32	C3 Val(2s)	0.974658339	-0.090964746 Hartree
33	C3 Ryd(3s)	0.000931488	1.091453455 Hartree
34	C3 Ryd(4s)	0.000049702	4.141300887 Hartree
35	C3 Val(2p)	1.169302983	-0.010197735 Hartree
36	C3 Ryd(3p)	0.003182958	0.855948296 Hartree
37	C3 Val(2p)	1.055870720	0.005895190 Hartree
38	C3 Ryd(3p)	0.003291747	0.835505584 Hartree
39	C3 Val(2p)	1.009370890	-0.087369254 Hartree
40	C3 Ryd(3p)	0.001972629	0.625149440 Hartree
41	C3 Ryd(3d)	0.001120772	2.361964348 Hartree
42	C3 Ryd(3d)	0.000538231	1.864973771 Hartree
43	C3 Ryd(3d)	0.000400269	1.911163286 Hartree
44	C3 Ryd(3d)	0.000856403	2.334727567 Hartree
45	C3 Ryd(3d)	0.000751270	2.191513518 Hartree
46	C4 Cor(1s)	1.999994526	-10.176935906 Hartree
47	C4 Val(2s)	1.110270053	-0.179016427 Hartree
48	C4 Ryd(3s)	0.000263294	1.335281357 Hartree
49	C4 Ryd(4s)	0.000012574	4.162251257 Hartree
50	C4 Val(2p)	1.248068064	-0.077652350 Hartree
51	C4 Ryd(3p)	0.002538642	0.672589587 Hartree
52	C4 Val(2p)	1.097761577	-0.047837385 Hartree
53	C4 Ryd(3p)	0.000638791	0.540055488 Hartree
54	C4 Val(2p)	1.238084524	-0.078475800 Hartree
55	C4 Ryd(3p)	0.000162447	0.632489722 Hartree
56	C4 Ryd(3d)	0.000611956	2.009810956 Hartree
57	C4 Ryd(3d)	0.001006569	2.020527390 Hartree
58	C4 Ryd(3d)	0.000766535	1.931309003 Hartree
59	C4 Ryd(3d)	0.000897854	2.205026616 Hartree
60	C4 Ryd(3d)	0.000892361	2.101532072 Hartree
61	H5 Val(1s)	0.766411509	0.103614059 Hartree
62	H5 Ryd(2s)	0.001007436	0.672840665 Hartree
63	H6 Val(1s)	0.760761677	0.099852695 Hartree
64	H6 Ryd(2s)	0.001063775	0.662524970 Hartree
65	H7 Val(1s)	0.760761677	0.099852695 Hartree
66	H7 Ryd(2s)	0.001063775	0.662524970 Hartree
67	H8 Val(1s)	0.783308190	0.106036154 Hartree
68	H8 Ryd(2s)	0.001357288	0.630912673 Hartree
69	H9 Val(1s)	0.783308190	0.106036154 Hartree
70	H9 Ryd(2s)	0.001357288	0.630912673 Hartree
71	H10 Val(1s)	0.766411509	0.103614059 Hartree
72	H10 Ryd(2s)	0.001007436	0.672840665 Hartree
73	H11 Val(1s)	0.760761677	0.099852695 Hartree
74	H11 Ryd(2s)	0.001063775	0.662524970 Hartree
75	H12 Val(1s)	0.760761677	0.099852695 Hartree
76	H12 Ryd(2s)	0.001063775	0.662524970 Hartree

Natural Hybrid Orbitals

Display Range		- / 76
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994526	-10.176935906 Hartree
2	CR(1)C2 s(100.00%)	1.999996507	-10.177689914 Hartree
3	CR(1)C3 s(100.00%)	1.999996507	-10.177689914 Hartree
4	CR(1)C4 s(100.00%)	1.999994526	-10.176935906 Hartree
5	BD(1)C1(C2) 1s(29.10%)p2.43(70.85%)d0.00(0.06%)	1.006524169	-0.045182237 Hartree
6	BD(1)C2(C1) 2s(32.93%)p2.04(67.02%)d0.00(0.06%)	0.990429439	-0.034031021 Hartree
7	BD(1)C1(H10) 1s(24.03%)p3.16(75.89%)d0.00(0.08%)	1.231007883	-0.105617799 Hartree
8	BD(1)H10(C1) 10s(100.00%)	0.766410497	0.104279727 Hartree
9	BD(1)C1(H11) 1s(23.45%)p3.26(76.47%)d0.00(0.08%)	1.230529399	-0.107006719 Hartree
10	BD(1)H11(C1) 11s(100.00%)	0.760759770	0.100775476 Hartree
11	BD(1)C1(H12) 1s(23.45%)p3.26(76.47%)d0.00(0.08%)	1.230529399	-0.107006719 Hartree
12	BD(1)H12(C1) 12s(100.00%)	0.760759770	0.100775476 Hartree
13	BD(1)C2(C3) 2s(39.42%)p1.53(60.51%)d0.00(0.07%)	0.999687744	0.051147140 Hartree
14	BD(1)C3(C2) 3s(39.42%)p1.53(60.51%)d0.00(0.07%)	0.999687744	0.051147140 Hartree
15	BD(2)C2(C3) 2s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.010536999	-0.088992926 Hartree
16	BD(2)C3(C2) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.010536999	-0.088992926 Hartree
17	BD(1)C2(H9) 2s(27.64%)p2.61(72.27%)d0.00(0.09%)	1.213697850	-0.093313736 Hartree
18	BD(1)H9(C2) 9s(100.00%)	0.783301494	0.107653883 Hartree
19	BD(1)C3(C4) 3s(32.93%)p2.04(67.02%)d0.00(0.06%)	0.990429439	-0.034031021 Hartree
20	BD(1)C4(C3) 4s(29.10%)p2.43(70.85%)d0.00(0.06%)	1.006524169	-0.045182237 Hartree
21	BD(1)C3(H8) 3s(27.64%)p2.61(72.27%)d0.00(0.09%)	1.213697850	-0.093313736 Hartree
22	BD(1)H8(C3) 8s(100.00%)	0.783301494	0.107653883 Hartree
23	BD(1)C4(H5) 4s(24.03%)p3.16(75.89%)d0.00(0.08%)	1.231007883	-0.105617799 Hartree
24	BD(1)H5(C4) 5s(100.00%)	0.766410497	0.104279727 Hartree
25	BD(1)C4(H6) 4s(23.45%)p3.26(76.47%)d0.00(0.08%)	1.230529399	-0.107006719 Hartree
26	BD(1)H6(C4) 6s(100.00%)	0.760759770	0.100775476 Hartree
27	BD(1)C4(H7) 4s(23.45%)p3.26(76.47%)d0.00(0.08%)	1.230529399	-0.107006719 Hartree
28	BD(1)H7(C4) 7s(100.00%)	0.760759770	0.100775476 Hartree
29	RY(1)C1 s(0.32%)p99.99(93.28%)d20.14(6.40%)	0.002521644	0.773510313 Hartree
30	RY(2)C1 s(0.00%)p1.00(24.61%)d3.06(75.39%)	0.000591380	1.746884813 Hartree
31	RY(3)C1 s(13.99%)p5.85(81.89%)d0.29(4.12%)	0.000243868	0.732225022 Hartree
32	RY(4)C1 s(58.41%)p0.01(0.33%)d0.71(41.27%)	0.000020342	2.948352570 Hartree
33	RY(5)C1 s(67.21%)p0.18(12.31%)d0.30(20.48%)	0.000004418	1.327639363 Hartree
34	RY(6)C1 s(16.70%)p0.23(3.85%)d4.76(79.46%)	0.000001881	2.456207505 Hartree
35	RY(7)C1 s(0.00%)p1.00(29.43%)d2.40(70.57%)	0.000000000	1.523556546 Hartree
36	RY(8)C1 s(39.82%)p0.08(3.16%)d1.43(57.02%)	0.000000076	2.857436752 Hartree
37	RY(9)C1 s(0.00%)p1.00(46.08%)d1.17(53.92%)	0.000000268	1.309020778 Hartree
38	RY(10)C1 s(3.54%)p1.52(5.39%)d25.70(91.07%)	0.000000514	1.917871299 Hartree
39	RY(1)C2 s(2.04%)p43.99(89.71%)d4.04(8.25%)	0.004179452	1.162354299 Hartree
40	RY(2)C2 s(5.30%)p17.36(91.93%)d0.52(2.77%)	0.001695701	0.752537377 Hartree
41	RY(3)C2 s(0.00%)p1.00(83.51%)d0.20(16.49%)	0.001693703	0.846707030 Hartree
42	RY(4)C2 s(23.38%)p0.12(2.89%)d3.15(73.73%)	0.000215277	2.081371145 Hartree
43	RY(5)C2 s(66.48%)p0.03(1.87%)d0.48(31.65%)	0.000085605	2.713918102 Hartree
44	RY(6)C2 s(0.00%)p1.00(16.54%)d5.05(83.46%)	0.000051317	1.746614383 Hartree
45	RY(7)C2 s(33.30%)p0.28(9.46%)d1.72(57.23%)	0.000025110	1.643340670 Hartree
46	RY(8)C2 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000000	1.809588756 Hartree
47	RY(9)C2 s(68.22%)p0.06(3.83%)d0.41(27.95%)	0.000000126	3.172452122 Hartree
48	RY(10)C2 s(1.30%)p0.39(0.50%)d75.72(98.20%)	0.000000076	2.267370265 Hartree
49	RY(1)C3 s(2.04%)p43.99(89.71%)d4.04(8.25%)	0.004179452	1.162354299 Hartree
50	RY(2)C3 s(5.30%)p17.36(91.93%)d0.52(2.77%)	0.001695701	0.752537377 Hartree
51	RY(3)C3 s(0.00%)p1.00(83.51%)d0.20(16.49%)	0.001693703	0.846707030 Hartree
52	RY(4)C3 s(23.38%)p0.12(2.89%)d3.15(73.73%)	0.000215277	2.081371145 Hartree
53	RY(5)C3 s(66.48%)p0.03(1.87%)d0.48(31.65%)	0.000085605	2.713918102 Hartree
54	RY(6)C3 s(0.00%)p1.00(16.54%)d5.05(83.46%)	0.000051317	1.746614383 Hartree
55	RY(7)C3 s(33.30%)p0.28(9.46%)d1.72(57.23%)	0.000025110	1.643340671 Hartree
56	RY(8)C3 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000000	1.809588756 Hartree
57	RY(9)C3 s(68.22%)p0.06(3.83%)d0.41(27.95%)	0.000000126	3.172451898 Hartree
58	RY(10)C3 s(1.30%)p0.39(0.50%)d75.72(98.20%)	0.000000076	2.267370489 Hartree
59	RY(1)C4 s(0.32%)p99.99(93.28%)d20.14(6.40%)	0.002521644	0.773510313 Hartree
60	RY(2)C4 s(0.00%)p1.00(24.61%)d3.06(75.39%)	0.000591380	1.746884813 Hartree
61	RY(3)C4 s(13.99%)p5.85(81.89%)d0.29(4.12%)	0.000243868	0.732225022 Hartree
62	RY(4)C4 s(58.41%)p0.01(0.33%)d0.71(41.27%)	0.000020342	2.948352569 Hartree
63	RY(5)C4 s(67.21%)p0.18(12.31%)d0.30(20.48%)	0.000004418	1.327639362 Hartree
64	RY(6)C4 s(16.70%)p0.23(3.85%)d4.76(79.46%)	0.000001881	2.456207503 Hartree
65	RY(7)C4 s(0.00%)p1.00(29.43%)d2.40(70.57%)	0.000000000	1.523556546 Hartree
66	RY(8)C4 s(39.82%)p0.08(3.16%)d1.43(57.02%)	0.000000076	2.857436753 Hartree
67	RY(9)C4 s(0.00%)p1.00(46.08%)d1.17(53.92%)	0.000000268	1.309020778 Hartree
68	RY(10)C4 s(3.54%)p1.52(5.39%)d25.70(91.07%)	0.000000514	1.917871302 Hartree
69	RY(1)H5 s(100.00%)	0.001008447	0.672174997 Hartree
70	RY(1)H6 s(100.00%)	0.001065681	0.661602189 Hartree
71	RY(1)H7 s(100.00%)	0.001065681	0.661602189 Hartree
72	RY(1)H8 s(100.00%)	0.001363984	0.629294945 Hartree
73	RY(1)H9 s(100.00%)	0.001363984	0.629294945 Hartree
74	RY(1)H10 s(100.00%)	0.001008447	0.672174997 Hartree
75	RY(1)H11 s(100.00%)	0.001065681	0.661602189 Hartree
76	RY(1)H12 s(100.00%)	0.001065681	0.661602189 Hartree

Natural Bond Orbitals

Display Range		- / 76
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	46	1.999994526	-10.176935906 Hartree
2	CR(1)C2	47	1.999996507	-10.177689914 Hartree
3	CR(1)C3	48	1.999996507	-10.177689914 Hartree
4	CR(1)C4	49	1.999994526	-10.176935906 Hartree
5	BD(1)C1-C2	50, 51	1.987685641	-0.523977341 Hartree
6	BD(1)C1-H10	52, 53	1.990715344	-0.460510997 Hartree
7	BD(1)C1-H11	54, 55	1.981316890	-0.458612071 Hartree
8	BD(1)C1-H12	56, 57	1.981316890	-0.458612071 Hartree
9	BD(1)C2-C3	58, 59	1.987275651	-0.598773240 Hartree
10	BD(2)C2-C3	60, 61	1.963550379	-0.249906113 Hartree
11	BD(1)C2-H9	62, 63	1.978902834	-0.464769960 Hartree
12	BD(1)C3-C4	64, 65	1.987685641	-0.523977341 Hartree
13	BD(1)C3-H8	66, 67	1.978902834	-0.464769960 Hartree
14	BD(1)C4-H5	68, 69	1.990715344	-0.460510997 Hartree
15	BD(1)C4-H6	70, 71	1.981316890	-0.458612071 Hartree
16	BD(1)C4-H7	72, 73	1.981316890	-0.458612071 Hartree
17	BD*(1)C1-C2		0.009267967	0.444764083 Hartree
18	BD*(1)C1-H10		0.006703036	0.459172925 Hartree
19	BD*(1)C1-H11		0.009972280	0.452380827 Hartree
20	BD*(1)C1-H12		0.009972280	0.452380827 Hartree
21	BD*(1)C2-C3		0.012099837	0.701067520 Hartree
22	BD*(2)C2-C3		0.057523620	0.071920260 Hartree
23	BD*(1)C2-H9		0.018096510	0.479110107 Hartree
24	BD*(1)C3-C4		0.009267967	0.444764083 Hartree
25	BD*(1)C3-H8		0.018096510	0.479110107 Hartree
26	BD*(1)C4-H5		0.006703036	0.459172925 Hartree
27	BD*(1)C4-H6		0.009972280	0.452380827 Hartree
28	BD*(1)C4-H7		0.009972280	0.452380827 Hartree
29	RY(1)C1	74	0.002521644	0.773510313 Hartree
30	RY(2)C1	75	0.000591380	1.746884813 Hartree
31	RY(3)C1	76	0.000243868	0.732225022 Hartree
32	RY(4)C1	77	0.000020342	2.948352570 Hartree
33	RY(5)C1	78	0.000004418	1.327639363 Hartree
34	RY(6)C1	79	0.000001881	2.456207505 Hartree
35	RY(7)C1	80	0.000000000	1.523556546 Hartree
36	RY(8)C1	81	0.000000076	2.857436752 Hartree
37	RY(9)C1	82	0.000000268	1.309020778 Hartree
38	RY(10)C1	83	0.000000514	1.917871299 Hartree
39	RY(1)C2	84	0.004179452	1.162354299 Hartree
40	RY(2)C2	85	0.001695701	0.752537377 Hartree
41	RY(3)C2	86	0.001693703	0.846707030 Hartree
42	RY(4)C2	87	0.000215277	2.081371145 Hartree
43	RY(5)C2	88	0.000085605	2.713918102 Hartree
44	RY(6)C2	89	0.000051317	1.746614383 Hartree
45	RY(7)C2	90	0.000025110	1.643340670 Hartree
46	RY(8)C2	91	0.000000000	1.809588756 Hartree
47	RY(9)C2	92	0.000000126	3.172452122 Hartree
48	RY(10)C2	93	0.000000076	2.267370265 Hartree
49	RY(1)C3	94	0.004179452	1.162354299 Hartree
50	RY(2)C3	95	0.001695701	0.752537377 Hartree
51	RY(3)C3	96	0.001693703	0.846707030 Hartree
52	RY(4)C3	97	0.000215277	2.081371145 Hartree
53	RY(5)C3	98	0.000085605	2.713918102 Hartree
54	RY(6)C3	99	0.000051317	1.746614383 Hartree
55	RY(7)C3	100	0.000025110	1.643340671 Hartree
56	RY(8)C3	101	0.000000000	1.809588756 Hartree
57	RY(9)C3	102	0.000000126	3.172451898 Hartree
58	RY(10)C3	103	0.000000076	2.267370489 Hartree
59	RY(1)C4	104	0.002521644	0.773510313 Hartree
60	RY(2)C4	105	0.000591380	1.746884813 Hartree
61	RY(3)C4	106	0.000243868	0.732225022 Hartree
62	RY(4)C4	107	0.000020342	2.948352569 Hartree
63	RY(5)C4	108	0.000004418	1.327639362 Hartree
64	RY(6)C4	109	0.000001881	2.456207503 Hartree
65	RY(7)C4	110	0.000000000	1.523556546 Hartree
66	RY(8)C4	111	0.000000076	2.857436753 Hartree
67	RY(9)C4	112	0.000000268	1.309020778 Hartree
68	RY(10)C4	113	0.000000514	1.917871302 Hartree
69	RY(1)H5	114	0.001008447	0.672174997 Hartree
70	RY(1)H6	115	0.001065681	0.661602189 Hartree
71	RY(1)H7	116	0.001065681	0.661602189 Hartree
72	RY(1)H8	117	0.001363984	0.629294945 Hartree
73	RY(1)H9	118	0.001363984	0.629294945 Hartree
74	RY(1)H10	119	0.001008447	0.672174997 Hartree
75	RY(1)H11	120	0.001065681	0.661602189 Hartree
76	RY(1)H12	121	0.001065681	0.661602189 Hartree

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