WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C4H10
Symmetry	C3V
Basis	6-31G(d)
RB3LYP Energy	-158.458811404 Hartree
Dipole Moment	0.0853 Debye
Server	batch (203323)
CPU time	4.2 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.435340
2	C	-0.060995
3	C	-0.435340
4	H	0.138699
5	H	0.137315
6	H	0.138699
7	C	-0.435340
8	H	0.138699
9	H	0.138699
10	H	0.137315
11	H	0.122876
12	H	0.138699
13	H	0.137315
14	H	0.138699

Molecular Orbitals

Display Range		- / 80
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-10.18493 Hartree
2	E	2	-10.16854 Hartree
3	E	2	-10.16854 Hartree
4	A1	2	-10.16852 Hartree
5	A1	2	-0.79483 Hartree
6	E	2	-0.67633 Hartree
7	E	2	-0.67633 Hartree
8	A1	2	-0.55476 Hartree
9	A1	2	-0.45679 Hartree
10	E	2	-0.42488 Hartree
11	E	2	-0.42488 Hartree
12	E	2	-0.37864 Hartree
13	E	2	-0.37864 Hartree
14	A2	2	-0.35893 Hartree
15	E	2	-0.32240 Hartree
16	E	2	-0.32240 Hartree
17	A1	2	-0.31765 Hartree
18	A1	0	0.08601 Hartree
19	A1	0	0.13719 Hartree
20	E	0	0.15436 Hartree
21	E	0	0.15436 Hartree
22	E	0	0.15857 Hartree
23	E	0	0.15857 Hartree
24	A1	0	0.17605 Hartree
25	E	0	0.19678 Hartree
26	E	0	0.19678 Hartree
27	A2	0	0.22653 Hartree
28	A1	0	0.22762 Hartree
29	E	0	0.26000 Hartree
30	E	0	0.26000 Hartree
31	E	0	0.51332 Hartree
32	E	0	0.51332 Hartree
33	A1	0	0.52243 Hartree
34	E	0	0.53923 Hartree
35	E	0	0.53923 Hartree
36	A1	0	0.64103 Hartree
37	A1	0	0.71806 Hartree
38	E	0	0.72224 Hartree
39	E	0	0.72224 Hartree
40	E	0	0.73935 Hartree
41	E	0	0.73935 Hartree
42	A2	0	0.86936 Hartree
43	A1	0	0.87763 Hartree
44	E	0	0.89688 Hartree
45	E	0	0.89688 Hartree
46	A2	0	0.89924 Hartree
47	A1	0	0.91747 Hartree
48	E	0	0.94043 Hartree
49	E	0	0.94043 Hartree
50	A1	0	0.96702 Hartree
51	E	0	0.98780 Hartree
52	E	0	0.98780 Hartree
53	A1	0	1.01573 Hartree
54	E	0	1.42753 Hartree
55	E	0	1.42753 Hartree
56	E	0	1.44744 Hartree
57	E	0	1.44744 Hartree
58	A1	0	1.64946 Hartree
59	A2	0	1.73171 Hartree
60	E	0	1.79343 Hartree
61	E	0	1.79343 Hartree
62	E	0	1.95129 Hartree
63	E	0	1.95129 Hartree
64	A1	0	2.00963 Hartree
65	E	0	2.08397 Hartree
66	E	0	2.08397 Hartree
67	A1	0	2.13598 Hartree
68	A1	0	2.24084 Hartree
69	E	0	2.24658 Hartree
70	E	0	2.24658 Hartree
71	A2	0	2.27061 Hartree
72	A1	0	2.48401 Hartree
73	E	0	2.50888 Hartree
74	E	0	2.50888 Hartree
75	E	0	2.70229 Hartree
76	E	0	2.70229 Hartree
77	A1	0	4.14859 Hartree
78	E	0	4.29042 Hartree
79	E	0	4.29042 Hartree
80	A1	0	4.55719 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67397
2	C	-0.25169
3	C	-0.67397
4	H	0.22873
5	H	0.22236
6	H	0.22873
7	C	-0.67397
8	H	0.22873
9	H	0.22873
10	H	0.22236
11	H	0.23411
12	H	0.22873
13	H	0.22236
14	H	0.22873

Natural Atomic Orbitals

Display Range		- / 80
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999424590	-10.036895112 Hartree
2	C1 Val(2S)	1.098807801	-0.244439560 Hartree
3	C1 Ryd(3S)	0.000491614	1.307198640 Hartree
4	C1 Ryd(4S)	0.000015597	4.210981822 Hartree
5	C1 Val(2p)	1.241113384	-0.071508589 Hartree
6	C1 Ryd(3p)	0.002175372	0.729363864 Hartree
7	C1 Val(2p)	1.102569377	-0.062286866 Hartree
8	C1 Ryd(3p)	0.001380120	0.593732209 Hartree
9	C1 Val(2p)	1.223362152	-0.070874016 Hartree
10	C1 Ryd(3p)	0.001274064	0.656419817 Hartree
11	C1 Ryd(3d)	0.001023603	2.097353261 Hartree
12	C1 Ryd(3d)	0.000327291	1.943735566 Hartree
13	C1 Ryd(3d)	0.000369302	1.970344912 Hartree
14	C1 Ryd(3d)	0.000489270	2.108389587 Hartree
15	C1 Ryd(3d)	0.001151115	2.212540552 Hartree
16	C2 Cor(1S)	1.999264878	-10.047455296 Hartree
17	C2 Val(2S)	0.977219496	-0.212601148 Hartree
18	C2 Ryd(3S)	0.000746425	1.465422525 Hartree
19	C2 Ryd(4S)	0.000021910	4.351429151 Hartree
20	C2 Val(2p)	1.035574529	-0.061166061 Hartree
21	C2 Ryd(3p)	0.001667953	0.685573411 Hartree
22	C2 Val(2p)	1.035574529	-0.061166061 Hartree
23	C2 Ryd(3p)	0.001667953	0.685573411 Hartree
24	C2 Val(2p)	1.193643029	-0.066642357 Hartree
25	C2 Ryd(3p)	0.002640350	0.810679455 Hartree
26	C2 Ryd(3d)	0.000755579	2.197665148 Hartree
27	C2 Ryd(3d)	0.000388818	2.017312729 Hartree
28	C2 Ryd(3d)	0.000388818	2.017312729 Hartree
29	C2 Ryd(3d)	0.000755579	2.197665148 Hartree
30	C2 Ryd(3d)	0.001380119	2.255351067 Hartree
31	C3 Cor(1S)	1.999424590	-10.036895112 Hartree
32	C3 Val(2S)	1.098807801	-0.244439560 Hartree
33	C3 Ryd(3S)	0.000491614	1.307198640 Hartree
34	C3 Ryd(4S)	0.000015597	4.210981822 Hartree
35	C3 Val(2p)	1.137205379	-0.064592297 Hartree
36	C3 Ryd(3p)	0.001578933	0.627640123 Hartree
37	C3 Val(2p)	1.206477382	-0.069203158 Hartree
38	C3 Ryd(3p)	0.001976559	0.695455951 Hartree
39	C3 Val(2p)	1.223362152	-0.070874016 Hartree
40	C3 Ryd(3p)	0.001274064	0.656419817 Hartree
41	C3 Ryd(3d)	0.000622853	2.105630505 Hartree
42	C3 Ryd(3d)	0.000358799	1.963692575 Hartree
43	C3 Ryd(3d)	0.000337793	1.950387902 Hartree
44	C3 Ryd(3d)	0.000890020	2.100112343 Hartree
45	C3 Ryd(3d)	0.001151115	2.212540552 Hartree
46	H4 Val(1S)	0.770363690	0.093786931 Hartree
47	H4 Ryd(2S)	0.000901531	0.662993399 Hartree
48	H5 Val(1S)	0.776342134	0.088335631 Hartree
49	H5 Ryd(2S)	0.001294176	0.671093164 Hartree
50	H6 Val(1S)	0.770363690	0.093786931 Hartree
51	H6 Ryd(2S)	0.000901531	0.662993399 Hartree
52	C7 Cor(1S)	1.999424590	-10.036895112 Hartree
53	C7 Val(2S)	1.098807801	-0.244439560 Hartree
54	C7 Ryd(3S)	0.000491614	1.307198640 Hartree
55	C7 Ryd(4S)	0.000015597	4.210981822 Hartree
56	C7 Val(2p)	1.137205379	-0.064592297 Hartree
57	C7 Ryd(3p)	0.001578933	0.627640123 Hartree
58	C7 Val(2p)	1.206477382	-0.069203158 Hartree
59	C7 Ryd(3p)	0.001976559	0.695455951 Hartree
60	C7 Val(2p)	1.223362152	-0.070874016 Hartree
61	C7 Ryd(3p)	0.001274064	0.656419817 Hartree
62	C7 Ryd(3d)	0.000622853	2.105630505 Hartree
63	C7 Ryd(3d)	0.000358799	1.963692575 Hartree
64	C7 Ryd(3d)	0.000337793	1.950387902 Hartree
65	C7 Ryd(3d)	0.000890020	2.100112343 Hartree
66	C7 Ryd(3d)	0.001151115	2.212540552 Hartree
67	H8 Val(1S)	0.770363690	0.093786931 Hartree
68	H8 Ryd(2S)	0.000901531	0.662993399 Hartree
69	H9 Val(1S)	0.770363690	0.093786931 Hartree
70	H9 Ryd(2S)	0.000901531	0.662993399 Hartree
71	H10 Val(1S)	0.776342134	0.088335631 Hartree
72	H10 Ryd(2S)	0.001294176	0.671093164 Hartree
73	H11 Val(1S)	0.763776735	0.102477903 Hartree
74	H11 Ryd(2S)	0.002109093	0.664406672 Hartree
75	H12 Val(1S)	0.770363690	0.093786931 Hartree
76	H12 Ryd(2S)	0.000901531	0.662993399 Hartree
77	H13 Val(1S)	0.776342134	0.088335631 Hartree
78	H13 Ryd(2S)	0.001294176	0.671093164 Hartree
79	H14 Val(1S)	0.770363690	0.093786931 Hartree
80	H14 Ryd(2S)	0.000901531	0.662993399 Hartree

Natural Hybrid Orbitals

Display Range		- / 80
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.78%)p2.47(71.18%)d0.00(0.04%)	0.993937768	-0.086504460 Hartree
2	BD(1)C2(C1) 2s(26.01%)p2.84(73.95%)d0.00(0.04%)	1.006047991	-0.092740860 Hartree
3	BD(1)C1(H12) 1s(23.85%)p3.19(76.08%)d0.00(0.06%)	1.226026147	-0.115501014 Hartree
4	BD(1)H12(C1) 12s(100.00%)	0.770363435	0.094120158 Hartree
5	BD(1)C1(H13) 1s(23.47%)p3.26(76.46%)d0.00(0.07%)	1.223560871	-0.117268679 Hartree
6	BD(1)H13(C1) 13s(100.00%)	0.776339965	0.089299894 Hartree
7	BD(1)C1(H14) 1s(23.85%)p3.19(76.08%)d0.00(0.06%)	1.226026147	-0.115501014 Hartree
8	BD(1)H14(C1) 14s(100.00%)	0.770363435	0.094120158 Hartree
9	BD(1)C2(C3) 2s(26.01%)p2.84(73.95%)d0.00(0.04%)	1.006047991	-0.092740860 Hartree
10	BD(1)C3(C2) 3s(28.78%)p2.47(71.18%)d0.00(0.04%)	0.993937768	-0.086504460 Hartree
11	BD(1)C2(C7) 2s(26.01%)p2.84(73.95%)d0.00(0.04%)	1.006047991	-0.092740860 Hartree
12	BD(1)C7(C2) 7s(28.78%)p2.47(71.18%)d0.00(0.04%)	0.993937768	-0.086504460 Hartree
13	BD(1)C2(H11) 2s(22.01%)p3.54(77.92%)d0.00(0.07%)	1.226998804	-0.108028126 Hartree
14	BD(1)H11(C2) 11s(100.00%)	0.763766740	0.104607385 Hartree
15	BD(1)C3(H4) 3s(23.85%)p3.19(76.08%)d0.00(0.06%)	1.226026147	-0.115501014 Hartree
16	BD(1)H4(C3) 4s(100.00%)	0.770363435	0.094120158 Hartree
17	BD(1)C3(H5) 3s(23.47%)p3.26(76.46%)d0.00(0.07%)	1.223560871	-0.117268679 Hartree
18	BD(1)H5(C3) 5s(100.00%)	0.776339965	0.089299894 Hartree
19	BD(1)C3(H6) 3s(23.85%)p3.19(76.08%)d0.00(0.06%)	1.226026147	-0.115501014 Hartree
20	BD(1)H6(C3) 6s(100.00%)	0.770363435	0.094120158 Hartree
21	BD(1)C7(H8) 7s(23.85%)p3.19(76.08%)d0.00(0.06%)	1.226026147	-0.115501014 Hartree
22	BD(1)H8(C7) 8s(100.00%)	0.770363435	0.094120158 Hartree
23	BD(1)C7(H9) 7s(23.85%)p3.19(76.08%)d0.00(0.06%)	1.226026147	-0.115501014 Hartree
24	BD(1)H9(C7) 9s(100.00%)	0.770363435	0.094120158 Hartree
25	BD(1)C7(H10) 7s(23.47%)p3.26(76.46%)d0.00(0.07%)	1.223560871	-0.117268679 Hartree
26	BD(1)H10(C7) 10s(100.00%)	0.776339965	0.089299894 Hartree
27	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999425214	-10.036645432 Hartree
28	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999264443	-10.047338255 Hartree
29	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999425214	-10.036645432 Hartree
30	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999425214	-10.036645432 Hartree
31	RY*(1)C1 s(0.00%)p1.00(87.30%)d0.15(12.70%)	0.002364340	0.933655221 Hartree
32	RY*(2)C1 s(8.07%)p9.78(78.89%)d1.62(13.05%)	0.001957415	0.961163561 Hartree
33	RY*(3)C1 s(50.49%)p0.79(40.07%)d0.19(9.44%)	0.000491588	1.102760378 Hartree
34	RY*(4)C1 s(36.44%)p1.64(59.72%)d0.11(3.84%)	0.000141275	1.051404599 Hartree
35	RY*(5)C1 s(1.83%)p0.83(1.52%)d52.72(96.65%)	0.000018898	2.197212650 Hartree
36	RY*(6)C1 s(0.00%)p1.00(12.74%)d6.85(87.26%)	0.000009785	1.885488331 Hartree
37	RY*(7)C1 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000006645	1.947111934 Hartree
38	RY*(8)C1 s(3.27%)p2.74(8.95%)d26.88(87.78%)	0.000005516	1.811408247 Hartree
39	RY*(9)C1 s(96.95%)p0.02(2.03%)d0.01(1.02%)	0.000000294	3.976991000 Hartree
40	RY*(10)C1 s(2.99%)p2.99(8.93%)d29.47(88.09%)	0.000002747	1.948280764 Hartree
41	RY*(1)C2 s(6.22%)p12.64(78.69%)d2.42(15.08%)	0.002727586	1.160515420 Hartree
42	RY*(2)C2 s(0.00%)p1.00(92.42%)d0.08(7.58%)	0.001658553	0.829901009 Hartree
43	RY*(3)C2 s(0.00%)p1.00(92.42%)d0.08(7.58%)	0.001658553	0.829901009 Hartree
44	RY*(4)C2 s(0.00%)p1.00(3.07%)d31.57(96.93%)	0.000365360	1.966798161 Hartree
45	RY*(5)C2 s(0.00%)p1.00(3.07%)d31.57(96.93%)	0.000365360	1.966798161 Hartree
46	RY*(6)C2 s(92.29%)p0.08(7.69%)d0.00(0.02%)	0.000167998	1.467197036 Hartree
47	RY*(7)C2 s(0.00%)p1.00(4.56%)d20.91(95.44%)	0.000148637	2.098874970 Hartree
48	RY*(8)C2 s(0.00%)p1.00(4.56%)d20.91(95.44%)	0.000148637	2.098874970 Hartree
49	RY*(9)C2 s(39.32%)p0.21(8.41%)d1.33(52.28%)	0.000041845	2.920721868 Hartree
50	RY*(10)C2 s(62.15%)p0.09(5.32%)d0.52(32.53%)	0.000000213	3.328960210 Hartree
51	RY*(1)C3 s(0.00%)p1.00(87.30%)d0.15(12.70%)	0.002364340	0.933655221 Hartree
52	RY*(2)C3 s(8.07%)p9.78(78.89%)d1.62(13.05%)	0.001957415	0.961163561 Hartree
53	RY*(3)C3 s(50.49%)p0.79(40.07%)d0.19(9.44%)	0.000491588	1.102760378 Hartree
54	RY*(4)C3 s(36.44%)p1.64(59.72%)d0.11(3.84%)	0.000141275	1.051404599 Hartree
55	RY*(5)C3 s(1.88%)p2.79(5.26%)d49.27(92.86%)	0.000016332	2.083683101 Hartree
56	RY*(6)C3 s(0.31%)p30.63(9.40%)d99.99(90.29%)	0.000011661	1.952448530 Hartree
57	RY*(7)C3 s(2.20%)p2.96(6.52%)d41.41(91.28%)	0.000005963	1.873881924 Hartree
58	RY*(8)C3 s(0.59%)p3.10(1.83%)d99.99(97.58%)	0.000006503	1.930268453 Hartree
59	RY*(9)C3 s(96.80%)p0.02(1.98%)d0.01(1.22%)	0.000000317	3.983009570 Hartree
60	RY*(10)C3 s(3.25%)p2.84(9.22%)d26.90(87.52%)	0.000003108	1.943201347 Hartree
61	RY*(1)H4 s(100.00%)	0.000901785	0.662660172 Hartree
62	RY*(1)H5 s(100.00%)	0.001296345	0.670128901 Hartree
63	RY*(1)H6 s(100.00%)	0.000901785	0.662660172 Hartree
64	RY*(1)C7 s(0.00%)p1.00(87.30%)d0.15(12.70%)	0.002364340	0.933655221 Hartree
65	RY*(2)C7 s(8.07%)p9.78(78.89%)d1.62(13.05%)	0.001957415	0.961163561 Hartree
66	RY*(3)C7 s(50.49%)p0.79(40.07%)d0.19(9.44%)	0.000491588	1.102760378 Hartree
67	RY*(4)C7 s(36.44%)p1.64(59.72%)d0.11(3.84%)	0.000141275	1.051404599 Hartree
68	RY*(5)C7 s(1.88%)p2.79(5.26%)d49.27(92.86%)	0.000016332	2.083683101 Hartree
69	RY*(6)C7 s(0.31%)p30.63(9.40%)d99.99(90.29%)	0.000011661	1.952448530 Hartree
70	RY*(7)C7 s(2.20%)p2.96(6.52%)d41.41(91.28%)	0.000005963	1.873881924 Hartree
71	RY*(8)C7 s(0.59%)p3.10(1.83%)d99.99(97.58%)	0.000006503	1.930268453 Hartree
72	RY*(9)C7 s(96.80%)p0.02(1.98%)d0.01(1.22%)	0.000000317	3.983009570 Hartree
73	RY*(10)C7 s(3.25%)p2.84(9.22%)d26.90(87.52%)	0.000003108	1.943201347 Hartree
74	RY*(1)H8 s(100.00%)	0.000901785	0.662660172 Hartree
75	RY*(1)H9 s(100.00%)	0.000901785	0.662660172 Hartree
76	RY*(1)H10 s(100.00%)	0.001296345	0.670128901 Hartree
77	RY*(1)H11 s(100.00%)	0.002119087	0.662277189 Hartree
78	RY*(1)H12 s(100.00%)	0.000901785	0.662660172 Hartree
79	RY*(1)H13 s(100.00%)	0.001296345	0.670128901 Hartree
80	RY*(1)H14 s(100.00%)	0.000901785	0.662660172 Hartree

Natural Bond Orbitals

Display Range		- / 80
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	677, 678	1.984668414	-0.574614972 Hartree
2	BD(1)C1-H12	679, 680	1.990507061	-0.483149078 Hartree
3	BD(1)C1-H13	681, 682	1.990980042	-0.482124092 Hartree
4	BD(1)C1-H14	683, 684	1.990507061	-0.483149078 Hartree
5	BD(1)C2-C3	685, 686	1.984668414	-0.574614972 Hartree
6	BD(1)C2-C7	687, 688	1.984668414	-0.574614972 Hartree
7	BD(1)C2-H11	689, 690	1.970871121	-0.468153905 Hartree
8	BD(1)C3-H4	691, 692	1.990507061	-0.483149078 Hartree
9	BD(1)C3-H5	693, 694	1.990980042	-0.482124092 Hartree
10	BD(1)C3-H6	695, 696	1.990507061	-0.483149078 Hartree
11	BD(1)C7-H8	697, 698	1.990507061	-0.483149078 Hartree
12	BD(1)C7-H9	699, 700	1.990507061	-0.483149078 Hartree
13	BD(1)C7-H10	701, 702	1.990980042	-0.482124092 Hartree
14	CR(1)C1	703	1.999425214	-10.036645432 Hartree
15	CR(1)C2	704	1.999264443	-10.047338255 Hartree
16	CR(1)C3	705	1.999425214	-10.036645432 Hartree
17	CR(1)C7	706	1.999425214	-10.036645432 Hartree
18	RY*(1)C1	707	0.002364340	0.933655221 Hartree
19	RY*(2)C1	708	0.001957415	0.961163561 Hartree
20	RY*(3)C1	709	0.000491588	1.102760378 Hartree
21	RY*(4)C1	710	0.000141275	1.051404599 Hartree
22	RY*(5)C1	711	0.000018898	2.197212650 Hartree
23	RY*(6)C1	712	0.000009785	1.885488331 Hartree
24	RY*(7)C1	713	0.000006645	1.947111934 Hartree
25	RY*(8)C1	714	0.000005516	1.811408247 Hartree
26	RY*(9)C1	715	0.000000294	3.976991000 Hartree
27	RY*(10)C1	716	0.000002747	1.948280764 Hartree
28	RY*(1)C2	717	0.002727586	1.160515420 Hartree
29	RY*(2)C2	718	0.001658553	0.829901009 Hartree
30	RY*(3)C2	719	0.001658553	0.829901009 Hartree
31	RY*(4)C2	720	0.000365360	1.966798161 Hartree
32	RY*(5)C2	721	0.000365360	1.966798161 Hartree
33	RY*(6)C2	722	0.000167998	1.467197036 Hartree
34	RY*(7)C2	723	0.000148637	2.098874970 Hartree
35	RY*(8)C2	724	0.000148637	2.098874970 Hartree
36	RY*(9)C2	725	0.000041845	2.920721868 Hartree
37	RY*(10)C2	726	0.000000213	3.328960210 Hartree
38	RY*(1)C3	727	0.002364340	0.933655221 Hartree
39	RY*(2)C3	728	0.001957415	0.961163561 Hartree
40	RY*(3)C3	729	0.000491588	1.102760378 Hartree
41	RY*(4)C3	730	0.000141275	1.051404599 Hartree
42	RY*(5)C3	731	0.000016332	2.083683101 Hartree
43	RY*(6)C3	732	0.000011661	1.952448530 Hartree
44	RY*(7)C3	733	0.000005963	1.873881924 Hartree
45	RY*(8)C3	734	0.000006503	1.930268453 Hartree
46	RY*(9)C3	735	0.000000317	3.983009570 Hartree
47	RY*(10)C3	736	0.000003108	1.943201347 Hartree
48	RY*(1)H4	737	0.000901785	0.662660172 Hartree
49	RY*(1)H5	738	0.001296345	0.670128901 Hartree
50	RY*(1)H6	739	0.000901785	0.662660172 Hartree
51	RY*(1)C7	740	0.002364340	0.933655221 Hartree
52	RY*(2)C7	741	0.001957415	0.961163561 Hartree
53	RY*(3)C7	742	0.000491588	1.102760378 Hartree
54	RY*(4)C7	743	0.000141275	1.051404599 Hartree
55	RY*(5)C7	744	0.000016332	2.083683101 Hartree
56	RY*(6)C7	745	0.000011661	1.952448530 Hartree
57	RY*(7)C7	746	0.000005963	1.873881924 Hartree
58	RY*(8)C7	747	0.000006503	1.930268453 Hartree
59	RY*(9)C7	748	0.000000317	3.983009570 Hartree
60	RY*(10)C7	749	0.000003108	1.943201347 Hartree
61	RY*(1)H8	750	0.000901785	0.662660172 Hartree
62	RY*(1)H9	751	0.000901785	0.662660172 Hartree
63	RY*(1)H10	752	0.001296345	0.670128901 Hartree
64	RY*(1)H11	753	0.002119087	0.662277189 Hartree
65	RY*(1)H12	754	0.000901785	0.662660172 Hartree
66	RY*(1)H13	755	0.001296345	0.670128901 Hartree
67	RY*(1)H14	756	0.000901785	0.662660172 Hartree
68	BD*(1)C1-C2		0.015317345	0.395369651 Hartree
69	BD*(1)C1-H12		0.005882521	0.461768222 Hartree
70	BD*(1)C1-H13		0.008920794	0.454155307 Hartree
71	BD*(1)C1-H14		0.005882521	0.461768222 Hartree
72	BD*(1)C2-C3		0.015317345	0.395369651 Hartree
73	BD*(1)C2-C7		0.015317345	0.395369651 Hartree
74	BD*(1)C2-H11		0.019894424	0.464733164 Hartree
75	BD*(1)C3-H4		0.005882521	0.461768222 Hartree
76	BD*(1)C3-H5		0.008920794	0.454155307 Hartree
77	BD*(1)C3-H6		0.005882521	0.461768222 Hartree
78	BD*(1)C7-H8		0.005882521	0.461768222 Hartree
79	BD*(1)C7-H9		0.005882521	0.461768222 Hartree
80	BD*(1)C7-H10		0.008920794	0.454155307 Hartree

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