WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C3H9N
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-174.4778605 Hartree
Dipole Moment	0.9870 Debye
Server	batch (428940)
CPU time	32.1 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 78
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.31150 Hartree
2	-	2	-10.20224 Hartree
3	-	2	-10.19627 Hartree
4	-	2	-10.16801 Hartree
5	-	2	-0.89199 Hartree
6	-	2	-0.73610 Hartree
7	-	2	-0.66338 Hartree
8	-	2	-0.58246 Hartree
9	-	2	-0.48922 Hartree
10	-	2	-0.45221 Hartree
11	-	2	-0.42707 Hartree
12	-	2	-0.39664 Hartree
13	-	2	-0.38495 Hartree
14	-	2	-0.35743 Hartree
15	-	2	-0.34648 Hartree
16	-	2	-0.33105 Hartree
17	-	2	-0.21505 Hartree
18	-	0	0.08457 Hartree
19	-	0	0.11686 Hartree
20	-	0	0.13885 Hartree
21	-	0	0.15483 Hartree
22	-	0	0.16319 Hartree
23	-	0	0.17622 Hartree
24	-	0	0.18304 Hartree
25	-	0	0.19442 Hartree
26	-	0	0.21511 Hartree
27	-	0	0.21670 Hartree
28	-	0	0.24585 Hartree
29	-	0	0.28110 Hartree
30	-	0	0.51108 Hartree
31	-	0	0.53669 Hartree
32	-	0	0.53977 Hartree
33	-	0	0.57004 Hartree
34	-	0	0.58578 Hartree
35	-	0	0.62538 Hartree
36	-	0	0.65869 Hartree
37	-	0	0.67853 Hartree
38	-	0	0.75250 Hartree
39	-	0	0.80102 Hartree
40	-	0	0.83957 Hartree
41	-	0	0.84602 Hartree
42	-	0	0.87383 Hartree
43	-	0	0.89637 Hartree
44	-	0	0.89949 Hartree
45	-	0	0.91347 Hartree
46	-	0	0.95873 Hartree
47	-	0	0.96314 Hartree
48	-	0	0.97522 Hartree
49	-	0	0.99838 Hartree
50	-	0	1.02473 Hartree
51	-	0	1.07257 Hartree
52	-	0	1.26928 Hartree
53	-	0	1.38788 Hartree
54	-	0	1.44899 Hartree
55	-	0	1.51093 Hartree
56	-	0	1.60350 Hartree
57	-	0	1.72560 Hartree
58	-	0	1.77531 Hartree
59	-	0	1.87597 Hartree
60	-	0	1.94758 Hartree
61	-	0	1.96984 Hartree
62	-	0	2.00795 Hartree
63	-	0	2.05744 Hartree
64	-	0	2.12802 Hartree
65	-	0	2.16571 Hartree
66	-	0	2.24839 Hartree
67	-	0	2.30218 Hartree
68	-	0	2.30969 Hartree
69	-	0	2.37472 Hartree
70	-	0	2.40329 Hartree
71	-	0	2.51059 Hartree
72	-	0	2.64092 Hartree
73	-	0	2.67872 Hartree
74	-	0	2.77430 Hartree
75	-	0	3.89384 Hartree
76	-	0	4.19815 Hartree
77	-	0	4.26663 Hartree
78	-	0	4.43758 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.26101
2	N	-0.69456
3	H	0.37860
4	C	-0.47879
5	H	0.21970
6	H	0.22729
7	H	0.18755
8	C	-0.69122
9	H	0.23182
10	H	0.23531
11	H	0.22484
12	H	0.19229
13	H	0.22820

Natural Atomic Orbitals

Display Range		- / 78
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994383	-10.202201809 Hartree
2	C1 Val(2s)	1.026290621	-0.156884061 Hartree
3	C1 Ryd(3s)	0.001629767	1.325333969 Hartree
4	C1 Ryd(4s)	0.000054826	4.331821585 Hartree
5	C1 Val(2p)	0.924125948	-0.030359795 Hartree
6	C1 Ryd(3p)	0.001552241	0.633239754 Hartree
7	C1 Val(2p)	1.152931591	-0.063050067 Hartree
8	C1 Ryd(3p)	0.002517216	0.701095399 Hartree
9	C1 Val(2p)	1.143253708	-0.058520793 Hartree
10	C1 Ryd(3p)	0.003029968	0.721619939 Hartree
11	C1 Ryd(3d)	0.001090550	2.191150941 Hartree
12	C1 Ryd(3d)	0.001074926	2.086904606 Hartree
13	C1 Ryd(3d)	0.000371185	1.950262776 Hartree
14	C1 Ryd(3d)	0.001099414	2.089463770 Hartree
15	C1 Ryd(3d)	0.001995905	2.206239875 Hartree
16	N2 Cor(1s)	1.999998669	-14.311470673 Hartree
17	N2 Val(2s)	1.359691605	-0.417210131 Hartree
18	N2 Ryd(3s)	0.000748518	1.533842607 Hartree
19	N2 Ryd(4s)	0.000025044	3.837098150 Hartree
20	N2 Val(2p)	1.247240230	-0.141961367 Hartree
21	N2 Ryd(3p)	0.001805171	0.961108060 Hartree
22	N2 Val(2p)	1.317364835	-0.156006824 Hartree
23	N2 Ryd(3p)	0.002065197	1.020714347 Hartree
24	N2 Val(2p)	1.753425200	-0.197669908 Hartree
25	N2 Ryd(3p)	0.005608324	0.861322024 Hartree
26	N2 Ryd(3d)	0.001126115	2.267521065 Hartree
27	N2 Ryd(3d)	0.001737076	2.151984843 Hartree
28	N2 Ryd(3d)	0.001291876	1.965606849 Hartree
29	N2 Ryd(3d)	0.000546477	2.143240118 Hartree
30	N2 Ryd(3d)	0.001884759	2.059178893 Hartree
31	H3 Val(1s)	0.619294851	0.153103550 Hartree
32	H3 Ryd(2s)	0.002106556	0.668536605 Hartree
33	C4 Cor(1s)	1.999994760	-10.196235377 Hartree
34	C4 Val(2s)	1.092592942	-0.181529977 Hartree
35	C4 Ryd(3s)	0.001177020	1.200617725 Hartree
36	C4 Ryd(4s)	0.000036130	4.232548195 Hartree
37	C4 Val(2p)	1.116124007	-0.062978519 Hartree
38	C4 Ryd(3p)	0.002272866	0.678623530 Hartree
39	C4 Val(2p)	1.072237390	-0.056887592 Hartree
40	C4 Ryd(3p)	0.001065463	0.564591748 Hartree
41	C4 Val(2p)	1.185571569	-0.067712466 Hartree
42	C4 Ryd(3p)	0.001995299	0.641597075 Hartree
43	C4 Ryd(3d)	0.001066463	2.097525946 Hartree
44	C4 Ryd(3d)	0.001084818	2.013275866 Hartree
45	C4 Ryd(3d)	0.000638287	1.924274750 Hartree
46	C4 Ryd(3d)	0.001218950	2.084128405 Hartree
47	C4 Ryd(3d)	0.001718970	2.166807873 Hartree
48	H5 Val(1s)	0.779328135	0.102406205 Hartree
49	H5 Ryd(2s)	0.000974151	0.691469276 Hartree
50	H6 Val(1s)	0.771972631	0.102211918 Hartree
51	H6 Ryd(2s)	0.000738107	0.639868116 Hartree
52	H7 Val(1s)	0.809591088	0.080339548 Hartree
53	H7 Ryd(2s)	0.002861767	0.674807288 Hartree
54	C8 Cor(1s)	1.999994663	-10.167979187 Hartree
55	C8 Val(2s)	1.114486997	-0.179503312 Hartree
56	C8 Ryd(3s)	0.000448385	1.264173937 Hartree
57	C8 Ryd(4s)	0.000028714	4.246447139 Hartree
58	C8 Val(2p)	1.176173972	-0.062428544 Hartree
59	C8 Ryd(3p)	0.001759789	0.652846246 Hartree
60	C8 Val(2p)	1.157284813	-0.056450546 Hartree
61	C8 Ryd(3p)	0.000888979	0.596444961 Hartree
62	C8 Val(2p)	1.234828317	-0.068573896 Hartree
63	C8 Ryd(3p)	0.001192704	0.654648843 Hartree
64	C8 Ryd(3d)	0.000735468	2.116469387 Hartree
65	C8 Ryd(3d)	0.000744843	1.987806385 Hartree
66	C8 Ryd(3d)	0.000358194	1.896747947 Hartree
67	C8 Ryd(3d)	0.000924938	2.053356495 Hartree
68	C8 Ryd(3d)	0.001370005	2.183358735 Hartree
69	H9 Val(1s)	0.767339724	0.104670855 Hartree
70	H9 Ryd(2s)	0.000840760	0.663777726 Hartree
71	H10 Val(1s)	0.763038275	0.115441686 Hartree
72	H10 Ryd(2s)	0.001652538	0.669623315 Hartree
73	H11 Val(1s)	0.774377877	0.104933388 Hartree
74	H11 Ryd(2s)	0.000781952	0.702065000 Hartree
75	H12 Val(1s)	0.804413679	0.086519845 Hartree
76	H12 Ryd(2s)	0.003300478	0.681010328 Hartree
77	H13 Val(1s)	0.770491628	0.105503210 Hartree
78	H13 Ryd(2s)	0.001308746	0.646974893 Hartree

Natural Hybrid Orbitals

Display Range		- / 78
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994383	-10.202201809 Hartree
2	CR(1)N2 s(100.00%)	1.999998669	-14.311470673 Hartree
3	CR(1)C4 s(100.00%)	1.999994760	-10.196235377 Hartree
4	CR(1)C8 s(100.00%)	1.999994663	-10.167979187 Hartree
5	LP(1)N2 s(18.45%)p4.42(81.47%)d0.00(0.08%)	1.920834501	-0.252093411 Hartree
6	BD(1)C1(N2) 1s(24.23%)p3.12(75.65%)d0.00(0.12%)	0.807544690	-0.014635577 Hartree
7	BD(1)N2(C1) 2s(30.12%)p2.32(69.78%)d0.00(0.10%)	1.199885390	-0.208840557 Hartree
8	BD(1)C1(C8) 1s(28.08%)p2.56(71.86%)d0.00(0.05%)	1.003515936	-0.057703764 Hartree
9	BD(1)C8(C1) 8s(28.33%)p2.53(71.62%)d0.00(0.05%)	1.002527940	-0.053163514 Hartree
10	BD(1)C1(H12) 1s(24.22%)p3.12(75.68%)d0.00(0.09%)	1.218782438	-0.108344118 Hartree
11	BD(1)H12(C1) 12s(100.00%)	0.804352676	0.091433932 Hartree
12	BD(1)C1(H13) 1s(23.54%)p3.24(76.36%)d0.00(0.10%)	1.223395251	-0.102532905 Hartree
13	BD(1)H13(C1) 13s(100.00%)	0.770488210	0.106731153 Hartree
14	BD(1)N2(H3) 2s(22.06%)p3.53(77.79%)d0.01(0.15%)	1.374054777	-0.233744855 Hartree
15	BD(1)H3(N2) 3s(100.00%)	0.619282971	0.155997249 Hartree
16	BD(1)N2(C4) 2s(29.29%)p2.41(70.61%)d0.00(0.10%)	1.193061080	-0.208350393 Hartree
17	BD(1)C4(N2) 4s(25.24%)p2.96(74.63%)d0.00(0.12%)	0.807394802	-0.016191466 Hartree
18	BD(1)C4(H5) 4s(24.83%)p3.02(75.08%)d0.00(0.09%)	1.224737162	-0.106806000 Hartree
19	BD(1)H5(C4) 5s(100.00%)	0.779324911	0.103595999 Hartree
20	BD(1)C4(H6) 4s(24.69%)p3.05(75.22%)d0.00(0.09%)	1.224523141	-0.106737133 Hartree
21	BD(1)H6(C4) 6s(100.00%)	0.771972172	0.102659653 Hartree
22	BD(1)C4(H7) 4s(25.31%)p2.95(74.60%)d0.00(0.09%)	1.216940080	-0.112529923 Hartree
23	BD(1)H7(C4) 7s(100.00%)	0.809542909	0.084664339 Hartree
24	BD(1)C8(H9) 8s(23.75%)p3.21(76.17%)d0.00(0.09%)	1.224756450	-0.098239954 Hartree
25	BD(1)H9(C8) 9s(100.00%)	0.767339691	0.104792139 Hartree
26	BD(1)C8(H10) 8s(24.06%)p3.15(75.86%)d0.00(0.08%)	1.235936852	-0.098654171 Hartree
27	BD(1)H10(C8) 10s(100.00%)	0.763034994	0.116658940 Hartree
28	BD(1)C8(H11) 8s(23.87%)p3.19(76.04%)d0.00(0.09%)	1.224117979	-0.099129522 Hartree
29	BD(1)H11(C8) 11s(100.00%)	0.774377371	0.105406001 Hartree
30	RY(1)C1 s(2.98%)p28.95(86.22%)d3.63(10.80%)	0.003956362	1.088451501 Hartree
31	RY(2)C1 s(25.34%)p0.57(14.48%)d2.38(60.18%)	0.001532084	1.666234404 Hartree
32	RY(3)C1 s(4.10%)p17.57(72.08%)d5.81(23.82%)	0.001236907	1.031149032 Hartree
33	RY(4)C1 s(25.88%)p2.39(61.85%)d0.47(12.28%)	0.000378292	1.080475746 Hartree
34	RY(5)C1 s(1.28%)p7.17(9.15%)d70.20(89.57%)	0.000306631	2.059007232 Hartree
35	RY(6)C1 s(5.01%)p1.59(7.98%)d17.38(87.02%)	0.000236331	2.038282787 Hartree
36	RY(7)C1 s(27.24%)p1.03(27.96%)d1.64(44.80%)	0.000123923	1.504001263 Hartree
37	RY(8)C1 s(23.19%)p0.53(12.27%)d2.78(64.53%)	0.000007610	2.098560951 Hartree
38	RY(9)C1 s(3.77%)p1.33(5.03%)d24.16(91.19%)	0.000001282	2.068274473 Hartree
39	RY(10)C1 s(81.13%)p0.04(3.42%)d0.19(15.45%)	0.000000128	3.577096873 Hartree
40	RY(1)N2 s(6.64%)p13.56(90.07%)d0.49(3.29%)	0.004458840	0.924717039 Hartree
41	RY(2)N2 s(7.44%)p9.27(68.97%)d3.17(23.59%)	0.001212430	1.337870353 Hartree
42	RY(3)N2 s(3.55%)p20.90(74.17%)d6.28(22.29%)	0.000487693	1.398777998 Hartree
43	RY(4)N2 s(71.61%)p0.23(16.60%)d0.16(11.79%)	0.000307170	1.703663723 Hartree
44	RY(5)N2 s(7.75%)p0.21(1.65%)d11.69(90.60%)	0.000180997	1.975161417 Hartree
45	RY(6)N2 s(0.90%)p24.31(21.95%)d85.44(77.15%)	0.000058827	1.920533272 Hartree
46	RY(7)N2 s(26.06%)p0.61(15.92%)d2.23(58.02%)	0.000013347	2.311525912 Hartree
47	RY(8)N2 s(19.97%)p0.07(1.40%)d3.94(78.64%)	0.000005212	2.237651732 Hartree
48	RY(9)N2 s(44.50%)p0.14(6.21%)d1.11(49.29%)	0.000000117	2.796289741 Hartree
49	RY(10)N2 s(11.65%)p0.29(3.42%)d7.29(84.94%)	0.000000044	2.185606754 Hartree
50	RY(1)H3 s(100.00%)	0.002118436	0.665642907 Hartree
51	RY(1)C4 s(9.25%)p7.57(70.06%)d2.24(20.69%)	0.002682374	1.090406143 Hartree
52	RY(2)C4 s(1.83%)p13.33(24.37%)d40.37(73.80%)	0.001226651	1.727990707 Hartree
53	RY(3)C4 s(1.96%)p47.92(94.10%)d2.00(3.93%)	0.001033541	0.734294184 Hartree
54	RY(4)C4 s(34.70%)p0.36(12.55%)d1.52(52.75%)	0.000205150	1.618850506 Hartree
55	RY(5)C4 s(0.00%)p1.00(56.07%)d0.78(43.92%)	0.000043380	1.207222549 Hartree
56	RY(6)C4 s(10.37%)p0.71(7.33%)d7.94(82.30%)	0.000006259	1.921960692 Hartree
57	RY(7)C4 s(16.60%)p0.39(6.44%)d4.64(76.96%)	0.000004597	2.236189169 Hartree
58	RY(8)C4 s(40.92%)p0.61(24.84%)d0.84(34.24%)	0.000002344	1.417943999 Hartree
59	RY(9)C4 s(54.09%)p0.03(1.39%)d0.82(44.51%)	0.000000687	3.170647594 Hartree
60	RY(10)C4 s(30.21%)p0.11(3.31%)d2.20(66.48%)	0.000000004	2.451641539 Hartree
61	RY(1)H5 s(100.00%)	0.000977374	0.690279482 Hartree
62	RY(1)H6 s(100.00%)	0.000738566	0.639420381 Hartree
63	RY(1)H7 s(100.00%)	0.002909946	0.670482497 Hartree
64	RY(1)C8 s(4.53%)p19.87(90.08%)d1.19(5.39%)	0.002152045	0.830599431 Hartree
65	RY(2)C8 s(0.26%)p99.99(80.75%)d72.94(18.99%)	0.001285960	0.961949960 Hartree
66	RY(3)C8 s(76.92%)p0.13(9.77%)d0.17(13.31%)	0.000243298	1.481729725 Hartree
67	RY(4)C8 s(13.28%)p6.38(84.76%)d0.15(1.96%)	0.000119090	0.906172889 Hartree
68	RY(5)C8 s(0.57%)p11.99(6.88%)d99.99(92.55%)	0.000077001	2.005426790 Hartree
69	RY(6)C8 s(7.13%)p1.05(7.51%)d11.98(85.36%)	0.000006015	1.848612761 Hartree
70	RY(7)C8 s(2.17%)p3.53(7.65%)d41.59(90.18%)	0.000001972	1.964507602 Hartree
71	RY(8)C8 s(0.33%)p10.96(3.58%)d99.99(96.09%)	0.000000010	1.944246006 Hartree
72	RY(9)C8 s(55.04%)p0.11(5.87%)d0.71(39.09%)	0.000000317	3.201991514 Hartree
73	RY(10)C8 s(39.78%)p0.09(3.47%)d1.43(56.76%)	0.000001189	2.489294260 Hartree
74	RY(1)H9 s(100.00%)	0.000840794	0.663656443 Hartree
75	RY(1)H10 s(100.00%)	0.001655818	0.668406061 Hartree
76	RY(1)H11 s(100.00%)	0.000782458	0.701592386 Hartree
77	RY(1)H12 s(100.00%)	0.003361481	0.676096241 Hartree
78	RY(1)H13 s(100.00%)	0.001312164	0.645746951 Hartree

Natural Bond Orbitals

Display Range		- / 78
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994383	-10.202201809 Hartree
2	CR(1)N2	2	1.999998669	-14.311470673 Hartree
3	CR(1)C4	3	1.999994760	-10.196235377 Hartree
4	CR(1)C8	4	1.999994663	-10.167979187 Hartree
5	LP(1)N2	5	1.920834501	-0.252093411 Hartree
6	BD(1)C1-N2	6, 7	1.989849338	-0.600482910 Hartree
7	BD(1)C1-C8	8, 9	1.991460781	-0.508478776 Hartree
8	BD(1)C1-H12	10, 11	1.988936152	-0.457741791 Hartree
9	BD(1)C1-H13	12, 13	1.981896364	-0.460419644 Hartree
10	BD(1)N2-H3	14, 15	1.981641411	-0.550411569 Hartree
11	BD(1)N2-C4	16, 17	1.993014754	-0.603189788 Hartree
12	BD(1)C4-H5	18, 19	1.991183800	-0.465916051 Hartree
13	BD(1)C4-H6	20, 21	1.990498688	-0.467949714 Hartree
14	BD(1)C4-H7	22, 23	1.997176302	-0.465305163 Hartree
15	BD(1)C8-H9	24, 25	1.987648702	-0.455665884 Hartree
16	BD(1)C8-H10	26, 27	1.990681227	-0.451447398 Hartree
17	BD(1)C8-H11	28, 29	1.990669867	-0.456301430 Hartree
18	BD*(1)C1-N2		0.017580742	0.377006776 Hartree
19	BD*(1)C1-C8		0.014583094	0.397611499 Hartree
20	BD*(1)C1-H12		0.034198961	0.440831605 Hartree
21	BD*(1)C1-H13		0.011987097	0.464617893 Hartree
22	BD*(1)N2-H3		0.011696337	0.472663963 Hartree
23	BD*(1)N2-C4		0.007441128	0.378647929 Hartree
24	BD*(1)C4-H5		0.012878274	0.462706050 Hartree
25	BD*(1)C4-H6		0.005996625	0.463872234 Hartree
26	BD*(1)C4-H7		0.029306687	0.437439579 Hartree
27	BD*(1)C8-H9		0.004447438	0.462218069 Hartree
28	BD*(1)C8-H10		0.008290619	0.469452167 Hartree
29	BD*(1)C8-H11		0.007825483	0.462577909 Hartree
30	RY(1)C1	30	0.003956362	1.088451501 Hartree
31	RY(2)C1	31	0.001532084	1.666234404 Hartree
32	RY(3)C1	32	0.001236907	1.031149032 Hartree
33	RY(4)C1	33	0.000378292	1.080475746 Hartree
34	RY(5)C1	34	0.000306631	2.059007232 Hartree
35	RY(6)C1	35	0.000236331	2.038282787 Hartree
36	RY(7)C1	36	0.000123923	1.504001263 Hartree
37	RY(8)C1	37	0.000007610	2.098560951 Hartree
38	RY(9)C1	38	0.000001282	2.068274473 Hartree
39	RY(10)C1	39	0.000000128	3.577096873 Hartree
40	RY(1)N2	40	0.004458840	0.924717039 Hartree
41	RY(2)N2	41	0.001212430	1.337870353 Hartree
42	RY(3)N2	42	0.000487693	1.398777998 Hartree
43	RY(4)N2	43	0.000307170	1.703663723 Hartree
44	RY(5)N2	44	0.000180997	1.975161417 Hartree
45	RY(6)N2	45	0.000058827	1.920533272 Hartree
46	RY(7)N2	46	0.000013347	2.311525912 Hartree
47	RY(8)N2	47	0.000005212	2.237651732 Hartree
48	RY(9)N2	48	0.000000117	2.796289741 Hartree
49	RY(10)N2	49	0.000000044	2.185606754 Hartree
50	RY(1)H3	50	0.002118436	0.665642907 Hartree
51	RY(1)C4	51	0.002682374	1.090406143 Hartree
52	RY(2)C4	52	0.001226651	1.727990707 Hartree
53	RY(3)C4	53	0.001033541	0.734294184 Hartree
54	RY(4)C4	54	0.000205150	1.618850506 Hartree
55	RY(5)C4	55	0.000043380	1.207222549 Hartree
56	RY(6)C4	56	0.000006259	1.921960692 Hartree
57	RY(7)C4	57	0.000004597	2.236189169 Hartree
58	RY(8)C4	58	0.000002344	1.417943999 Hartree
59	RY(9)C4	59	0.000000687	3.170647594 Hartree
60	RY(10)C4	60	0.000000004	2.451641539 Hartree
61	RY(1)H5	61	0.000977374	0.690279482 Hartree
62	RY(1)H6	62	0.000738566	0.639420381 Hartree
63	RY(1)H7	63	0.002909946	0.670482497 Hartree
64	RY(1)C8	64	0.002152045	0.830599431 Hartree
65	RY(2)C8	65	0.001285960	0.961949960 Hartree
66	RY(3)C8	66	0.000243298	1.481729725 Hartree
67	RY(4)C8	67	0.000119090	0.906172889 Hartree
68	RY(5)C8	68	0.000077001	2.005426790 Hartree
69	RY(6)C8	69	0.000006015	1.848612761 Hartree
70	RY(7)C8	70	0.000001972	1.964507602 Hartree
71	RY(8)C8	71	0.000000010	1.944246006 Hartree
72	RY(9)C8	72	0.000000317	3.201991514 Hartree
73	RY(10)C8	73	0.000001189	2.489294260 Hartree
74	RY(1)H9	74	0.000840794	0.663656443 Hartree
75	RY(1)H10	75	0.001655818	0.668406061 Hartree
76	RY(1)H11	76	0.000782458	0.701592386 Hartree
77	RY(1)H12	77	0.003361481	0.676096241 Hartree
78	RY(1)H13	78	0.001312164	0.645746951 Hartree

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