WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H10
Symmetry	C2H
Basis	6-31G(d)
RB3LYP Energy	-158.458046479 Hartree
Dipole Moment	0.0000 Debye
Server	batch (116127)
CPU time	3.4 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.441268
2	C	-0.239889
3	C	-0.239889
4	C	-0.441268
5	H	0.141107
6	H	0.140850
7	H	0.140850
8	H	0.129175
9	H	0.129175
10	H	0.129175
11	H	0.129175
12	H	0.141107
13	H	0.140850
14	H	0.140850

Molecular Orbitals

Display Range		- / 80
Orbital	Symmetry	Occupancy	Energy	Actions
1	AG	2	-10.17600 Hartree
2	BU	2	-10.17579 Hartree
3	BU	2	-10.17002 Hartree
4	AG	2	-10.17002 Hartree
5	AG	2	-0.78714 Hartree
6	BU	2	-0.71806 Hartree
7	AG	2	-0.62571 Hartree
8	BU	2	-0.57149 Hartree
9	AU	2	-0.46278 Hartree
10	AG	2	-0.42080 Hartree
11	BU	2	-0.41330 Hartree
12	BG	2	-0.40627 Hartree
13	BU	2	-0.36433 Hartree
14	AU	2	-0.34689 Hartree
15	AG	2	-0.32860 Hartree
16	BG	2	-0.31921 Hartree
17	AG	2	-0.31759 Hartree
18	AG	0	0.09489 Hartree
19	BU	0	0.12076 Hartree
20	AU	0	0.13575 Hartree
21	BU	0	0.14572 Hartree
22	AG	0	0.17084 Hartree
23	BU	0	0.18381 Hartree
24	AG	0	0.18479 Hartree
25	BG	0	0.18753 Hartree
26	BG	0	0.19851 Hartree
27	AU	0	0.19886 Hartree
28	BU	0	0.24697 Hartree
29	AG	0	0.25699 Hartree
30	BU	0	0.26281 Hartree
31	BU	0	0.49741 Hartree
32	AG	0	0.50478 Hartree
33	AU	0	0.55521 Hartree
34	AG	0	0.55630 Hartree
35	BG	0	0.55684 Hartree
36	BU	0	0.62254 Hartree
37	AG	0	0.65391 Hartree
38	AU	0	0.65402 Hartree
39	BU	0	0.69734 Hartree
40	BU	0	0.76369 Hartree
41	BG	0	0.79334 Hartree
42	AG	0	0.85954 Hartree
43	AU	0	0.86085 Hartree
44	AG	0	0.89345 Hartree
45	BU	0	0.90578 Hartree
46	BG	0	0.91410 Hartree
47	AU	0	0.92350 Hartree
48	AG	0	0.92648 Hartree
49	BU	0	0.95345 Hartree
50	BU	0	0.96642 Hartree
51	AG	0	0.98930 Hartree
52	AG	0	1.01802 Hartree
53	BG	0	1.02420 Hartree
54	BU	0	1.36304 Hartree
55	AU	0	1.43470 Hartree
56	AG	0	1.44626 Hartree
57	BU	0	1.46677 Hartree
58	AG	0	1.62456 Hartree
59	BU	0	1.66950 Hartree
60	BG	0	1.84378 Hartree
61	BU	0	1.88123 Hartree
62	AG	0	1.90259 Hartree
63	AU	0	1.96131 Hartree
64	AG	0	1.96215 Hartree
65	BU	0	2.01275 Hartree
66	BG	0	2.06585 Hartree
67	AG	0	2.15888 Hartree
68	BG	0	2.25802 Hartree
69	AU	0	2.25929 Hartree
70	BU	0	2.29543 Hartree
71	BG	0	2.38760 Hartree
72	AU	0	2.40059 Hartree
73	AG	0	2.40220 Hartree
74	BU	0	2.54806 Hartree
75	AG	0	2.67611 Hartree
76	BU	0	2.74438 Hartree
77	AG	0	4.12722 Hartree
78	BU	0	4.23905 Hartree
79	AG	0	4.36146 Hartree
80	BU	0	4.50924 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67451
2	C	-0.45734
3	C	-0.45734
4	C	-0.67451
5	H	0.23155
6	H	0.22426
7	H	0.22426
8	H	0.22589
9	H	0.22589
10	H	0.22589
11	H	0.22589
12	H	0.23155
13	H	0.22426
14	H	0.22426

Natural Atomic Orbitals

Display Range		- / 80
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997211	-10.170001576 Hartree
2	C1 Val(2s)	1.106383650	-0.176383914 Hartree
3	C1 Ryd(3s)	0.000285772	1.274613221 Hartree
4	C1 Ryd(4s)	0.000027562	4.253578938 Hartree
5	C1 Val(2p)	1.239390217	-0.071310065 Hartree
6	C1 Ryd(3p)	0.001913288	0.709565674 Hartree
7	C1 Val(2p)	1.084585403	-0.043609454 Hartree
8	C1 Ryd(3p)	0.000663401	0.563480266 Hartree
9	C1 Val(2p)	1.236065339	-0.070884123 Hartree
10	C1 Ryd(3p)	0.001033537	0.654936243 Hartree
11	C1 Ryd(3d)	0.000716560	1.955303917 Hartree
12	C1 Ryd(3d)	0.000990527	2.042335403 Hartree
13	C1 Ryd(3d)	0.000688650	1.964026898 Hartree
14	C1 Ryd(3d)	0.000862214	2.185443296 Hartree
15	C1 Ryd(3d)	0.000902928	2.087514584 Hartree
16	C2 Cor(1s)	1.999997179	-10.175870333 Hartree
17	C2 Val(2s)	1.042622882	-0.153972740 Hartree
18	C2 Ryd(3s)	0.000820373	1.365305149 Hartree
19	C2 Ryd(4s)	0.000043237	4.328640732 Hartree
20	C2 Val(2p)	1.106801231	-0.045231211 Hartree
21	C2 Ryd(3p)	0.000812451	0.617981656 Hartree
22	C2 Val(2p)	1.064426542	-0.039540211 Hartree
23	C2 Ryd(3p)	0.001729811	0.710417508 Hartree
24	C2 Val(2p)	1.233383646	-0.068178755 Hartree
25	C2 Ryd(3p)	0.002618241	0.799600378 Hartree
26	C2 Ryd(3d)	0.000616480	2.038952244 Hartree
27	C2 Ryd(3d)	0.001283683	2.099896607 Hartree
28	C2 Ryd(3d)	0.000685216	1.977773761 Hartree
29	C2 Ryd(3d)	0.000740789	2.233020656 Hartree
30	C2 Ryd(3d)	0.000758387	2.110810926 Hartree
31	C3 Cor(1s)	1.999997179	-10.175870333 Hartree
32	C3 Val(2s)	1.042622882	-0.153972740 Hartree
33	C3 Ryd(3s)	0.000820373	1.365305149 Hartree
34	C3 Ryd(4s)	0.000043237	4.328640738 Hartree
35	C3 Val(2p)	1.106801231	-0.045231211 Hartree
36	C3 Ryd(3p)	0.000812451	0.617981656 Hartree
37	C3 Val(2p)	1.064426542	-0.039540211 Hartree
38	C3 Ryd(3p)	0.001729811	0.710417508 Hartree
39	C3 Val(2p)	1.233383646	-0.068178755 Hartree
40	C3 Ryd(3p)	0.002618241	0.799600378 Hartree
41	C3 Ryd(3d)	0.000616480	2.038952244 Hartree
42	C3 Ryd(3d)	0.001283683	2.099896607 Hartree
43	C3 Ryd(3d)	0.000685216	1.977773761 Hartree
44	C3 Ryd(3d)	0.000740789	2.233020656 Hartree
45	C3 Ryd(3d)	0.000758387	2.110810926 Hartree
46	C4 Cor(1s)	1.999997211	-10.170001576 Hartree
47	C4 Val(2s)	1.106383650	-0.176383914 Hartree
48	C4 Ryd(3s)	0.000285772	1.274613221 Hartree
49	C4 Ryd(4s)	0.000027562	4.253578938 Hartree
50	C4 Val(2p)	1.239390217	-0.071310065 Hartree
51	C4 Ryd(3p)	0.001913288	0.709565674 Hartree
52	C4 Val(2p)	1.084585403	-0.043609454 Hartree
53	C4 Ryd(3p)	0.000663401	0.563480266 Hartree
54	C4 Val(2p)	1.236065339	-0.070884123 Hartree
55	C4 Ryd(3p)	0.001033537	0.654936243 Hartree
56	C4 Ryd(3d)	0.000716560	1.955303917 Hartree
57	C4 Ryd(3d)	0.000990527	2.042335403 Hartree
58	C4 Ryd(3d)	0.000688650	1.964026898 Hartree
59	C4 Ryd(3d)	0.000862214	2.185443296 Hartree
60	C4 Ryd(3d)	0.000902928	2.087514584 Hartree
61	H5 Val(1s)	0.767649189	0.108173683 Hartree
62	H5 Ryd(2s)	0.000801096	0.660962789 Hartree
63	H6 Val(1s)	0.774670129	0.103581451 Hartree
64	H6 Ryd(2s)	0.001069909	0.673883268 Hartree
65	H7 Val(1s)	0.774670129	0.103581451 Hartree
66	H7 Ryd(2s)	0.001069909	0.673883268 Hartree
67	H8 Val(1s)	0.772443849	0.106595896 Hartree
68	H8 Ryd(2s)	0.001667767	0.678939182 Hartree
69	H9 Val(1s)	0.772443849	0.106595896 Hartree
70	H9 Ryd(2s)	0.001667767	0.678939182 Hartree
71	H10 Val(1s)	0.772443849	0.106595896 Hartree
72	H10 Ryd(2s)	0.001667767	0.678939182 Hartree
73	H11 Val(1s)	0.772443849	0.106595896 Hartree
74	H11 Ryd(2s)	0.001667767	0.678939182 Hartree
75	H12 Val(1s)	0.767649189	0.108173683 Hartree
76	H12 Ryd(2s)	0.000801096	0.660962789 Hartree
77	H13 Val(1s)	0.774670129	0.103581451 Hartree
78	H13 Ryd(2s)	0.001069909	0.673883268 Hartree
79	H14 Val(1s)	0.774670129	0.103581451 Hartree
80	H14 Ryd(2s)	0.001069909	0.673883268 Hartree

Natural Hybrid Orbitals

Display Range		- / 80
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997211	-10.170001576 Hartree
2	CR(1)C2 s(100.00%)	1.999997179	-10.175870333 Hartree
3	CR(1)C3 s(100.00%)	1.999997179	-10.175870333 Hartree
4	CR(1)C4 s(100.00%)	1.999997211	-10.170001576 Hartree
5	BD(1)C1(C2) 1s(28.87%)p2.46(71.08%)d0.00(0.05%)	0.994018911	-0.048127119 Hartree
6	BD(1)C2(C1) 2s(27.30%)p2.66(72.65%)d0.00(0.05%)	1.002990920	-0.050230387 Hartree
7	BD(1)C1(H12) 1s(23.91%)p3.18(76.00%)d0.00(0.09%)	1.227885042	-0.098399077 Hartree
8	BD(1)H12(C1) 12s(100.00%)	0.767649086	0.108388185 Hartree
9	BD(1)C1(H13) 1s(23.60%)p3.23(76.31%)d0.00(0.09%)	1.224551966	-0.099390914 Hartree
10	BD(1)H13(C1) 13s(100.00%)	0.774668810	0.104342567 Hartree
11	BD(1)C1(H14) 1s(23.60%)p3.23(76.31%)d0.00(0.09%)	1.224551966	-0.099390914 Hartree
12	BD(1)H14(C1) 14s(100.00%)	0.774668810	0.104342567 Hartree
13	BD(1)C2(C3) 2s(27.63%)p2.62(72.32%)d0.00(0.05%)	1.000508066	-0.047523719 Hartree
14	BD(1)C3(C2) 3s(27.63%)p2.62(72.32%)d0.00(0.05%)	1.000508066	-0.047523719 Hartree
15	BD(1)C2(H10) 2s(22.55%)p3.43(77.36%)d0.00(0.09%)	1.223931985	-0.095914700 Hartree
16	BD(1)H10(C2) 10s(100.00%)	0.772437974	0.108208362 Hartree
17	BD(1)C2(H11) 2s(22.55%)p3.43(77.36%)d0.00(0.09%)	1.223931985	-0.095914700 Hartree
18	BD(1)H11(C2) 11s(100.00%)	0.772437974	0.108208362 Hartree
19	BD(1)C3(C4) 3s(27.30%)p2.66(72.65%)d0.00(0.05%)	1.002990920	-0.050230387 Hartree
20	BD(1)C4(C3) 4s(28.87%)p2.46(71.08%)d0.00(0.05%)	0.994018911	-0.048127119 Hartree
21	BD(1)C3(H8) 3s(22.55%)p3.43(77.36%)d0.00(0.09%)	1.223931985	-0.095914700 Hartree
22	BD(1)H8(C3) 8s(100.00%)	0.772437974	0.108208362 Hartree
23	BD(1)C3(H9) 3s(22.55%)p3.43(77.36%)d0.00(0.09%)	1.223931985	-0.095914700 Hartree
24	BD(1)H9(C3) 9s(100.00%)	0.772437974	0.108208362 Hartree
25	BD(1)C4(H5) 4s(23.91%)p3.18(76.00%)d0.00(0.09%)	1.227885042	-0.098399077 Hartree
26	BD(1)H5(C4) 5s(100.00%)	0.767649086	0.108388185 Hartree
27	BD(1)C4(H6) 4s(23.60%)p3.23(76.31%)d0.00(0.09%)	1.224551966	-0.099390914 Hartree
28	BD(1)H6(C4) 6s(100.00%)	0.774668810	0.104342567 Hartree
29	BD(1)C4(H7) 4s(23.60%)p3.23(76.31%)d0.00(0.09%)	1.224551966	-0.099390914 Hartree
30	BD(1)H7(C4) 7s(100.00%)	0.774668810	0.104342567 Hartree
31	RY(1)C1 s(1.58%)p54.85(86.41%)d7.62(12.01%)	0.001997712	0.931277938 Hartree
32	RY(2)C1 s(0.00%)p1.00(79.21%)d0.26(20.79%)	0.001273979	0.996250819 Hartree
33	RY(3)C1 s(80.99%)p0.06(5.02%)d0.17(13.99%)	0.000148409	1.708485256 Hartree
34	RY(4)C1 s(9.67%)p9.17(88.72%)d0.17(1.60%)	0.000067131	0.693976974 Hartree
35	RY(5)C1 s(0.00%)p1.00(5.04%)d18.83(94.96%)	0.000008459	1.796505899 Hartree
36	RY(6)C1 s(14.32%)p0.70(10.05%)d5.28(75.64%)	0.000004233	1.773831125 Hartree
37	RY(7)C1 s(79.57%)p0.07(5.61%)d0.19(14.82%)	0.000000875	3.543899689 Hartree
38	RY(8)C1 s(0.00%)p1.00(15.87%)d5.30(84.13%)	0.000000263	1.863585092 Hartree
39	RY(9)C1 s(0.23%)p16.44(3.75%)d99.99(96.02%)	0.000000073	2.102493553 Hartree
40	RY(10)C1 s(13.66%)p0.05(0.62%)d6.27(85.72%)	0.000000028	2.263612564 Hartree
41	RY(1)C2 s(0.00%)p1.00(86.53%)d0.16(13.47%)	0.002699746	1.081038778 Hartree
42	RY(2)C2 s(12.48%)p6.21(77.50%)d0.80(10.02%)	0.002060996	0.974160989 Hartree
43	RY(3)C2 s(5.43%)p13.01(70.60%)d4.42(23.97%)	0.000800691	1.063269507 Hartree
44	RY(4)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000198028	1.871942758 Hartree
45	RY(5)C2 s(39.76%)p0.12(4.88%)d1.39(55.36%)	0.000147048	2.343715640 Hartree
46	RY(6)C2 s(3.08%)p3.55(10.95%)d27.89(85.96%)	0.000049736	2.115103480 Hartree
47	RY(7)C2 s(65.01%)p0.42(27.58%)d0.11(7.40%)	0.000020522	1.289274952 Hartree
48	RY(8)C2 s(42.15%)p0.19(8.18%)d1.18(49.67%)	0.000003082	2.867738598 Hartree
49	RY(9)C2 s(0.00%)p1.00(13.59%)d6.36(86.41%)	0.000000127	1.919732538 Hartree
50	RY(10)C2 s(32.06%)p0.02(0.49%)d2.10(67.45%)	0.000000038	2.739082964 Hartree
51	RY(1)C3 s(0.00%)p1.00(86.53%)d0.16(13.47%)	0.002699746	1.081038778 Hartree
52	RY(2)C3 s(12.48%)p6.21(77.50%)d0.80(10.02%)	0.002060996	0.974160989 Hartree
53	RY(3)C3 s(5.43%)p13.01(70.60%)d4.42(23.97%)	0.000800691	1.063269507 Hartree
54	RY(4)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000198028	1.871942758 Hartree
55	RY(5)C3 s(39.76%)p0.12(4.88%)d1.39(55.36%)	0.000147048	2.343715641 Hartree
56	RY(6)C3 s(3.08%)p3.55(10.95%)d27.89(85.96%)	0.000049736	2.115103480 Hartree
57	RY(7)C3 s(65.01%)p0.42(27.58%)d0.11(7.40%)	0.000020522	1.289274952 Hartree
58	RY(8)C3 s(42.15%)p0.19(8.18%)d1.18(49.67%)	0.000003082	2.867738601 Hartree
59	RY(9)C3 s(0.00%)p1.00(13.59%)d6.36(86.41%)	0.000000127	1.919732538 Hartree
60	RY(10)C3 s(32.06%)p0.02(0.49%)d2.10(67.45%)	0.000000038	2.739082964 Hartree
61	RY(1)C4 s(1.58%)p54.85(86.41%)d7.62(12.01%)	0.001997712	0.931277938 Hartree
62	RY(2)C4 s(0.00%)p1.00(79.21%)d0.26(20.79%)	0.001273979	0.996250819 Hartree
63	RY(3)C4 s(80.99%)p0.06(5.02%)d0.17(13.99%)	0.000148409	1.708485256 Hartree
64	RY(4)C4 s(9.67%)p9.17(88.72%)d0.17(1.60%)	0.000067131	0.693976974 Hartree
65	RY(5)C4 s(0.00%)p1.00(5.04%)d18.83(94.96%)	0.000008459	1.796505899 Hartree
66	RY(6)C4 s(14.32%)p0.70(10.05%)d5.28(75.64%)	0.000004233	1.773831125 Hartree
67	RY(7)C4 s(79.57%)p0.07(5.61%)d0.19(14.82%)	0.000000875	3.543899685 Hartree
68	RY(8)C4 s(0.00%)p1.00(15.87%)d5.30(84.13%)	0.000000263	1.863585092 Hartree
69	RY(9)C4 s(0.23%)p16.44(3.75%)d99.99(96.02%)	0.000000073	2.102493554 Hartree
70	RY(10)C4 s(13.66%)p0.05(0.62%)d6.27(85.72%)	0.000000028	2.263612567 Hartree
71	RY(1)H5 s(100.00%)	0.000801199	0.660748287 Hartree
72	RY(1)H6 s(100.00%)	0.001071228	0.673122152 Hartree
73	RY(1)H7 s(100.00%)	0.001071228	0.673122152 Hartree
74	RY(1)H8 s(100.00%)	0.001673642	0.677326716 Hartree
75	RY(1)H9 s(100.00%)	0.001673642	0.677326716 Hartree
76	RY(1)H10 s(100.00%)	0.001673642	0.677326716 Hartree
77	RY(1)H11 s(100.00%)	0.001673642	0.677326716 Hartree
78	RY(1)H12 s(100.00%)	0.000801199	0.660748287 Hartree
79	RY(1)H13 s(100.00%)	0.001071228	0.673122152 Hartree
80	RY(1)H14 s(100.00%)	0.001071228	0.673122152 Hartree

Natural Bond Orbitals

Display Range		- / 80
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	2234	1.999997211	-10.170001576 Hartree
2	CR(1)C2	2235	1.999997179	-10.175870333 Hartree
3	CR(1)C3	2236	1.999997179	-10.175870333 Hartree
4	CR(1)C4	2237	1.999997211	-10.170001576 Hartree
5	BD(1)C1-C2	2238, 2239	1.990659266	-0.501017292 Hartree
6	BD(1)C1-H12	2240, 2241	1.990626280	-0.454723156 Hartree
7	BD(1)C1-H13	2242, 2243	1.991218448	-0.454132591 Hartree
8	BD(1)C1-H14	2244, 2245	1.991218448	-0.454132591 Hartree
9	BD(1)C2-C3	2246, 2247	1.986046527	-0.497136395 Hartree
10	BD(1)C2-H10	2248, 2249	1.981784442	-0.447095492 Hartree
11	BD(1)C2-H11	2250, 2251	1.981784442	-0.447095492 Hartree
12	BD(1)C3-C4	2252, 2253	1.990659266	-0.501017292 Hartree
13	BD(1)C3-H8	2254, 2255	1.981784442	-0.447095492 Hartree
14	BD(1)C3-H9	2256, 2257	1.981784442	-0.447095492 Hartree
15	BD(1)C4-H5	2258, 2259	1.990626280	-0.454723156 Hartree
16	BD(1)C4-H6	2260, 2261	1.991218448	-0.454132591 Hartree
17	BD(1)C4-H7	2262, 2263	1.991218448	-0.454132591 Hartree
18	BD*(1)C1-C2		0.006350566	0.402659786 Hartree
19	BD*(1)C1-H12		0.004907848	0.464712265 Hartree
20	BD*(1)C1-H13		0.008002328	0.459084244 Hartree
21	BD*(1)C1-H14		0.008002328	0.459084244 Hartree
22	BD*(1)C2-C3		0.014969605	0.402088957 Hartree
23	BD*(1)C2-H10		0.014585516	0.459389154 Hartree
24	BD*(1)C2-H11		0.014585516	0.459389154 Hartree
25	BD*(1)C3-C4		0.006350566	0.402659786 Hartree
26	BD*(1)C3-H8		0.014585516	0.459389154 Hartree
27	BD*(1)C3-H9		0.014585516	0.459389154 Hartree
28	BD*(1)C4-H5		0.004907848	0.464712265 Hartree
29	BD*(1)C4-H6		0.008002328	0.459084244 Hartree
30	BD*(1)C4-H7		0.008002328	0.459084244 Hartree
31	RY(1)C1	2264	0.001997712	0.931277938 Hartree
32	RY(2)C1	2265	0.001273979	0.996250819 Hartree
33	RY(3)C1	2266	0.000148409	1.708485256 Hartree
34	RY(4)C1	2267	0.000067131	0.693976974 Hartree
35	RY(5)C1	2268	0.000008459	1.796505899 Hartree
36	RY(6)C1	2269	0.000004233	1.773831125 Hartree
37	RY(7)C1	2270	0.000000875	3.543899689 Hartree
38	RY(8)C1	2271	0.000000263	1.863585092 Hartree
39	RY(9)C1	2272	0.000000073	2.102493553 Hartree
40	RY(10)C1	2273	0.000000028	2.263612564 Hartree
41	RY(1)C2	2274	0.002699746	1.081038778 Hartree
42	RY(2)C2	2275	0.002060996	0.974160989 Hartree
43	RY(3)C2	2276	0.000800691	1.063269507 Hartree
44	RY(4)C2	2277	0.000198028	1.871942758 Hartree
45	RY(5)C2	2278	0.000147048	2.343715640 Hartree
46	RY(6)C2	2279	0.000049736	2.115103480 Hartree
47	RY(7)C2	2280	0.000020522	1.289274952 Hartree
48	RY(8)C2	2281	0.000003082	2.867738598 Hartree
49	RY(9)C2	2282	0.000000127	1.919732538 Hartree
50	RY(10)C2	2283	0.000000038	2.739082964 Hartree
51	RY(1)C3	2284	0.002699746	1.081038778 Hartree
52	RY(2)C3	2285	0.002060996	0.974160989 Hartree
53	RY(3)C3	2286	0.000800691	1.063269507 Hartree
54	RY(4)C3	2287	0.000198028	1.871942758 Hartree
55	RY(5)C3	2288	0.000147048	2.343715641 Hartree
56	RY(6)C3	2289	0.000049736	2.115103480 Hartree
57	RY(7)C3	2290	0.000020522	1.289274952 Hartree
58	RY(8)C3	2291	0.000003082	2.867738601 Hartree
59	RY(9)C3	2292	0.000000127	1.919732538 Hartree
60	RY(10)C3	2293	0.000000038	2.739082964 Hartree
61	RY(1)C4	2294	0.001997712	0.931277938 Hartree
62	RY(2)C4	2295	0.001273979	0.996250819 Hartree
63	RY(3)C4	2296	0.000148409	1.708485256 Hartree
64	RY(4)C4	2297	0.000067131	0.693976974 Hartree
65	RY(5)C4	2298	0.000008459	1.796505899 Hartree
66	RY(6)C4	2299	0.000004233	1.773831125 Hartree
67	RY(7)C4	2300	0.000000875	3.543899685 Hartree
68	RY(8)C4	2301	0.000000263	1.863585092 Hartree
69	RY(9)C4	2302	0.000000073	2.102493554 Hartree
70	RY(10)C4	2303	0.000000028	2.263612567 Hartree
71	RY(1)H5	2304	0.000801199	0.660748287 Hartree
72	RY(1)H6	2305	0.001071228	0.673122152 Hartree
73	RY(1)H7	2306	0.001071228	0.673122152 Hartree
74	RY(1)H8	2307	0.001673642	0.677326716 Hartree
75	RY(1)H9	2308	0.001673642	0.677326716 Hartree
76	RY(1)H10	2309	0.001673642	0.677326716 Hartree
77	RY(1)H11	2310	0.001673642	0.677326716 Hartree
78	RY(1)H12	2311	0.000801199	0.660748287 Hartree
79	RY(1)H13	2312	0.001071228	0.673122152 Hartree
80	RY(1)H14	2313	0.001071228	0.673122152 Hartree

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