WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C4H8
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-156.106776064 Hartree
MP2 Energy	-156.62347330216 Hartree
Dipole Moment	0.1434 Debye
Server	batch (368897)
CPU time	2.6 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.512720
2	C	-0.166413
3	C	-0.166418
4	C	-0.512712
5	H	0.169838
6	H	0.169024
7	H	0.169024
8	H	0.171247
9	H	0.171225
10	H	0.169022
11	H	0.169035
12	H	0.169846

Molecular Orbitals

Display Range		- / 76
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-11.22478 Hartree
2	-	2	-11.22321 Hartree
3	-	2	-11.21801 Hartree
4	-	2	-11.21800 Hartree
5	-	2	-1.07136 Hartree
6	-	2	-0.97602 Hartree
7	-	2	-0.88928 Hartree
8	-	2	-0.71763 Hartree
9	-	2	-0.64777 Hartree
10	-	2	-0.57013 Hartree
11	-	2	-0.56624 Hartree
12	-	2	-0.55137 Hartree
13	-	2	-0.53335 Hartree
14	-	2	-0.50887 Hartree
15	-	2	-0.46958 Hartree
16	-	2	-0.33637 Hartree
17	-	0	0.19495 Hartree
18	-	0	0.24333 Hartree
19	-	0	0.26538 Hartree
20	-	0	0.28784 Hartree
21	-	0	0.31640 Hartree
22	-	0	0.32469 Hartree
23	-	0	0.34180 Hartree
24	-	0	0.34507 Hartree
25	-	0	0.38331 Hartree
26	-	0	0.39804 Hartree
27	-	0	0.48568 Hartree
28	-	0	0.64845 Hartree
29	-	0	0.69503 Hartree
30	-	0	0.70837 Hartree
31	-	0	0.72969 Hartree
32	-	0	0.83880 Hartree
33	-	0	0.84661 Hartree
34	-	0	0.85258 Hartree
35	-	0	0.86576 Hartree
36	-	0	0.90124 Hartree
37	-	0	0.93929 Hartree
38	-	0	0.97276 Hartree
39	-	0	1.02694 Hartree
40	-	0	1.08248 Hartree
41	-	0	1.13607 Hartree
42	-	0	1.15457 Hartree
43	-	0	1.16858 Hartree
44	-	0	1.17179 Hartree
45	-	0	1.19440 Hartree
46	-	0	1.20113 Hartree
47	-	0	1.23605 Hartree
48	-	0	1.27642 Hartree
49	-	0	1.37519 Hartree
50	-	0	1.48398 Hartree
51	-	0	1.50240 Hartree
52	-	0	1.63501 Hartree
53	-	0	1.73855 Hartree
54	-	0	1.81543 Hartree
55	-	0	1.84741 Hartree
56	-	0	2.05049 Hartree
57	-	0	2.09058 Hartree
58	-	0	2.16972 Hartree
59	-	0	2.26552 Hartree
60	-	0	2.32392 Hartree
61	-	0	2.36111 Hartree
62	-	0	2.39006 Hartree
63	-	0	2.43153 Hartree
64	-	0	2.61561 Hartree
65	-	0	2.62603 Hartree
66	-	0	2.66323 Hartree
67	-	0	2.75222 Hartree
68	-	0	2.84172 Hartree
69	-	0	2.84621 Hartree
70	-	0	2.85371 Hartree
71	-	0	3.17778 Hartree
72	-	0	3.35749 Hartree
73	-	0	4.52293 Hartree
74	-	0	4.64204 Hartree
75	-	0	4.72638 Hartree
76	-	0	4.91551 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.66156
2	C	-0.21836
3	C	-0.21837
4	C	-0.66155
5	H	0.21711
6	H	0.22438
7	H	0.22438
8	H	0.21406
9	H	0.21405
10	H	0.22438
11	H	0.22439
12	H	0.21711

Natural Atomic Orbitals

Display Range		- / 76
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999427693	-11.076657373 Hartree
2	C1 Val(2S)	1.095695732	-0.274249128 Hartree
3	C1 Ryd(3S)	0.000436356	1.480700618 Hartree
4	C1 Ryd(4S)	0.000005273	4.661206578 Hartree
5	C1 Val(2p)	1.181156926	-0.059370188 Hartree
6	C1 Ryd(3p)	0.002554003	0.823778243 Hartree
7	C1 Val(2p)	1.146177830	-0.048147842 Hartree
8	C1 Ryd(3p)	0.001974278	0.796478015 Hartree
9	C1 Val(2p)	1.227781765	-0.068635994 Hartree
10	C1 Ryd(3p)	0.000414147	0.841613512 Hartree
11	C1 Ryd(3d)	0.001686759	2.571889396 Hartree
12	C1 Ryd(3d)	0.002160149	2.529796194 Hartree
13	C1 Ryd(3d)	0.000130979	2.059047001 Hartree
14	C1 Ryd(3d)	0.000630106	2.298938383 Hartree
15	C1 Ryd(3d)	0.001330472	2.429886125 Hartree
16	C2 Cor(1S)	1.999054194	-11.069844178 Hartree
17	C2 Val(2S)	0.966016306	-0.167000952 Hartree
18	C2 Ryd(3S)	0.001136532	1.275465848 Hartree
19	C2 Ryd(4S)	0.000027293	4.511503751 Hartree
20	C2 Val(2p)	1.101254935	-0.006359606 Hartree
21	C2 Ryd(3p)	0.004520604	0.887939380 Hartree
22	C2 Val(2p)	1.129125916	-0.006141111 Hartree
23	C2 Ryd(3p)	0.005462173	1.235932790 Hartree
24	C2 Val(2p)	1.003142425	-0.041529430 Hartree
25	C2 Ryd(3p)	0.003196263	0.854231327 Hartree
26	C2 Ryd(3d)	0.001560132	2.701851334 Hartree
27	C2 Ryd(3d)	0.001735205	2.256477591 Hartree
28	C2 Ryd(3d)	0.000073085	2.110754937 Hartree
29	C2 Ryd(3d)	0.001245573	2.700941173 Hartree
30	C2 Ryd(3d)	0.000813451	2.533305233 Hartree
31	C3 Cor(1S)	1.999054103	-11.069836494 Hartree
32	C3 Val(2S)	0.966017990	-0.166990656 Hartree
33	C3 Ryd(3S)	0.001136187	1.275475387 Hartree
34	C3 Ryd(4S)	0.000027292	4.511502333 Hartree
35	C3 Val(2p)	1.101239415	-0.006360187 Hartree
36	C3 Ryd(3p)	0.004521271	0.887848778 Hartree
37	C3 Val(2p)	1.129143135	-0.006137330 Hartree
38	C3 Ryd(3p)	0.005461601	1.235997498 Hartree
39	C3 Val(2p)	1.003146677	-0.041527581 Hartree
40	C3 Ryd(3p)	0.003196685	0.854224276 Hartree
41	C3 Ryd(3d)	0.001559903	2.701815561 Hartree
42	C3 Ryd(3d)	0.001735242	2.256473481 Hartree
43	C3 Ryd(3d)	0.000073106	2.110784752 Hartree
44	C3 Ryd(3d)	0.001245780	2.700976633 Hartree
45	C3 Ryd(3d)	0.000813386	2.533344810 Hartree
46	C4 Cor(1S)	1.999427693	-11.076647881 Hartree
47	C4 Val(2S)	1.095690862	-0.274238123 Hartree
48	C4 Ryd(3S)	0.000436285	1.480703139 Hartree
49	C4 Ryd(4S)	0.000005275	4.661223375 Hartree
50	C4 Val(2p)	1.181185644	-0.059365517 Hartree
51	C4 Ryd(3p)	0.002554987	0.823786745 Hartree
52	C4 Val(2p)	1.146145245	-0.048144869 Hartree
53	C4 Ryd(3p)	0.001973433	0.796437237 Hartree
54	C4 Val(2p)	1.227782701	-0.068625999 Hartree
55	C4 Ryd(3p)	0.000414073	0.841628117 Hartree
56	C4 Ryd(3d)	0.001687125	2.571967039 Hartree
57	C4 Ryd(3d)	0.002160053	2.529805805 Hartree
58	C4 Ryd(3d)	0.000130935	2.059035069 Hartree
59	C4 Ryd(3d)	0.000629643	2.298852817 Hartree
60	C4 Ryd(3d)	0.001330698	2.429949390 Hartree
61	H5 Val(1S)	0.782177155	0.176995761 Hartree
62	H5 Ryd(2S)	0.000711743	0.886250635 Hartree
63	H6 Val(1S)	0.774700382	0.170686872 Hartree
64	H6 Ryd(2S)	0.000923293	0.828813038 Hartree
65	H7 Val(1S)	0.774697159	0.170650598 Hartree
66	H7 Ryd(2S)	0.000923544	0.828863884 Hartree
67	H8 Val(1S)	0.785145642	0.191823771 Hartree
68	H8 Ryd(2S)	0.000793954	0.768718035 Hartree
69	H9 Val(1S)	0.785157728	0.191801980 Hartree
70	H9 Ryd(2S)	0.000794296	0.768761707 Hartree
71	H10 Val(1S)	0.774697793	0.170673141 Hartree
72	H10 Ryd(2S)	0.000923203	0.828816604 Hartree
73	H11 Val(1S)	0.774690210	0.170650733 Hartree
74	H11 Ryd(2S)	0.000923693	0.828867642 Hartree
75	H12 Val(1S)	0.782175792	0.177003123 Hartree
76	H12 Ryd(2S)	0.000711436	0.886197871 Hartree

Natural Hybrid Orbitals

Display Range		- / 76
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.48%)p2.51(71.41%)d0.00(0.11%)	1.006040915	-0.053050574 Hartree
2	BD(1)C2(C1) 2s(32.80%)p2.05(67.09%)d0.00(0.10%)	0.994726461	-0.052284552 Hartree
3	BD(1)C1(H10) 1s(23.59%)p3.23(76.30%)d0.01(0.12%)	1.218379289	-0.124167096 Hartree
4	BD(1)H10(C1) 10s(100.00%)	0.774696723	0.171488161 Hartree
5	BD(1)C1(H11) 1s(23.58%)p3.24(76.30%)d0.01(0.12%)	1.218373468	-0.124169442 Hartree
6	BD(1)H11(C1) 11s(100.00%)	0.774689137	0.171466935 Hartree
7	BD(1)C1(H12) 1s(24.38%)p3.10(75.50%)d0.00(0.12%)	1.214936757	-0.121780640 Hartree
8	BD(1)H12(C1) 12s(100.00%)	0.782175705	0.177231008 Hartree
9	BD(1)C2(C3) 2s(39.17%)p1.55(60.75%)d0.00(0.08%)	1.000592063	0.010328351 Hartree
10	BD(1)C3(C2) 3s(39.17%)p1.55(60.76%)d0.00(0.08%)	1.000580765	0.010347508 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.005960838	-0.046475386 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.005965486	-0.046474595 Hartree
13	BD(1)C2(H9) 2s(28.01%)p2.57(71.87%)d0.00(0.12%)	1.207203864	-0.107046073 Hartree
14	BD(1)H9(C2) 9s(100.00%)	0.785156175	0.192742585 Hartree
15	BD(1)C3(C4) 3s(32.80%)p2.05(67.09%)d0.00(0.10%)	0.994726066	-0.052273323 Hartree
16	BD(1)C4(C3) 4s(28.48%)p2.51(71.41%)d0.00(0.11%)	1.006039600	-0.053041154 Hartree
17	BD(1)C3(H8) 3s(28.01%)p2.57(71.87%)d0.00(0.12%)	1.207219607	-0.107060321 Hartree
18	BD(1)H8(C3) 8s(100.00%)	0.785144089	0.192764267 Hartree
19	BD(1)C4(H5) 4s(24.38%)p3.10(75.50%)d0.00(0.12%)	1.214931663	-0.121768280 Hartree
20	BD(1)H5(C4) 5s(100.00%)	0.782177068	0.177223470 Hartree
21	BD(1)C4(H6) 4s(23.59%)p3.23(76.29%)d0.01(0.12%)	1.218379088	-0.124159803 Hartree
22	BD(1)H6(C4) 6s(100.00%)	0.774699311	0.171502451 Hartree
23	BD(1)C4(H7) 4s(23.58%)p3.24(76.30%)d0.01(0.12%)	1.218372077	-0.124169950 Hartree
24	BD(1)H7(C4) 7s(100.00%)	0.774696087	0.171466715 Hartree
25	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999428053	-11.076550335 Hartree
26	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999059539	-11.070364357 Hartree
27	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999059449	-11.070356738 Hartree
28	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999428055	-11.076540819 Hartree
29	RY*(1)C1 s(0.69%)p99.99(95.13%)d6.11(4.19%)	0.003128578	0.956448646 Hartree
30	RY*(2)C1 s(0.00%)p1.00(47.37%)d1.11(52.63%)	0.000729709	1.710776823 Hartree
31	RY*(3)C1 s(9.79%)p9.09(89.05%)d0.12(1.16%)	0.000498711	0.828518055 Hartree
32	RY*(4)C1 s(13.63%)p0.18(2.41%)d6.16(83.96%)	0.000019401	2.752697784 Hartree
33	RY*(5)C1 s(88.95%)p0.12(10.32%)d0.01(0.73%)	0.000002675	1.444631684 Hartree
34	RY*(6)C1 s(83.80%)p0.00(0.37%)d0.19(15.83%)	0.000001917	4.296917095 Hartree
35	RY*(7)C1 s(0.00%)p1.00(45.10%)d1.22(54.90%)	0.000010009	1.675315968 Hartree
36	RY*(8)C1 s(0.00%)p1.00(7.70%)d11.99(92.30%)	0.000003397	2.038151039 Hartree
37	RY*(9)C1 s(1.17%)p1.88(2.20%)d82.63(96.63%)	0.000004818	2.284562910 Hartree
38	RY*(10)C1 s(1.94%)p0.44(0.85%)d50.20(97.21%)	0.000004771	2.477971621 Hartree
39	RY*(1)C2 s(0.14%)p99.99(95.04%)d33.99(4.81%)	0.005518233	1.353166991 Hartree
40	RY*(2)C2 s(5.24%)p17.86(93.58%)d0.23(1.19%)	0.002614060	0.897299407 Hartree
41	RY*(3)C2 s(0.00%)p1.00(84.14%)d0.19(15.86%)	0.002158999	1.088000431 Hartree
42	RY*(4)C2 s(60.22%)p0.04(2.24%)d0.62(37.54%)	0.000360207	1.786753593 Hartree
43	RY*(5)C2 s(38.45%)p0.08(3.15%)d1.52(58.40%)	0.000093693	2.082104062 Hartree
44	RY*(6)C2 s(0.00%)p1.00(13.84%)d6.23(86.16%)	0.000027146	2.054544633 Hartree
45	RY*(7)C2 s(34.13%)p0.08(2.79%)d1.85(63.08%)	0.000035902	3.237730817 Hartree
46	RY*(8)C2 s(0.00%)p1.00(2.19%)d44.70(97.81%)	0.000000000	2.083864582 Hartree
47	RY*(9)C2 s(61.53%)p0.03(1.95%)d0.59(36.52%)	0.000004146	4.008164870 Hartree
48	RY*(10)C2 s(0.31%)p5.02(1.54%)d99.99(98.15%)	0.000008935	2.451740715 Hartree
49	RY*(1)C3 s(0.14%)p99.99(95.04%)d33.88(4.81%)	0.005517244	1.353246508 Hartree
50	RY*(2)C3 s(5.24%)p17.84(93.57%)d0.23(1.19%)	0.002614156	0.897257036 Hartree
51	RY*(3)C3 s(0.00%)p1.00(84.14%)d0.19(15.86%)	0.002159108	1.087941830 Hartree
52	RY*(4)C3 s(60.20%)p0.04(2.24%)d0.62(37.56%)	0.000360059	1.787059141 Hartree
53	RY*(5)C3 s(38.47%)p0.08(3.15%)d1.52(58.38%)	0.000093720	2.081842330 Hartree
54	RY*(6)C3 s(0.00%)p1.00(13.83%)d6.23(86.17%)	0.000027122	2.054590198 Hartree
55	RY*(7)C3 s(34.12%)p0.08(2.79%)d1.85(63.09%)	0.000035916	3.237486533 Hartree
56	RY*(8)C3 s(0.00%)p1.00(2.19%)d44.69(97.81%)	0.000000000	2.083897166 Hartree
57	RY*(9)C3 s(61.54%)p0.03(1.95%)d0.59(36.51%)	0.000004144	4.008262511 Hartree
58	RY*(10)C3 s(0.31%)p5.02(1.54%)d99.99(98.15%)	0.000008932	2.451825477 Hartree
59	RY*(1)C4 s(0.69%)p99.99(95.13%)d6.09(4.19%)	0.003128800	0.956403563 Hartree
60	RY*(2)C4 s(0.00%)p1.00(47.35%)d1.11(52.65%)	0.000729690	1.711062607 Hartree
61	RY*(3)C4 s(9.79%)p9.10(89.05%)d0.12(1.16%)	0.000498703	0.828470616 Hartree
62	RY*(4)C4 s(13.66%)p0.18(2.40%)d6.15(83.94%)	0.000019382	2.753258050 Hartree
63	RY*(5)C4 s(88.95%)p0.12(10.31%)d0.01(0.73%)	0.000002676	1.444816941 Hartree
64	RY*(6)C4 s(83.78%)p0.00(0.38%)d0.19(15.84%)	0.000001920	4.296420622 Hartree
65	RY*(7)C4 s(0.00%)p1.00(45.11%)d1.22(54.89%)	0.000010012	1.675136517 Hartree
66	RY*(8)C4 s(0.00%)p1.00(7.70%)d11.98(92.30%)	0.000003399	2.038056957 Hartree
67	RY*(9)C4 s(1.16%)p1.90(2.20%)d83.21(96.63%)	0.000004814	2.284225690 Hartree
68	RY*(10)C4 s(1.94%)p0.44(0.86%)d50.07(97.20%)	0.000004771	2.478194789 Hartree
69	RY*(1)H5 s(100.00%)	0.000711830	0.886022926 Hartree
70	RY*(1)H6 s(100.00%)	0.000924364	0.827997459 Hartree
71	RY*(1)H7 s(100.00%)	0.000924617	0.828047767 Hartree
72	RY*(1)H8 s(100.00%)	0.000795507	0.767777539 Hartree
73	RY*(1)H9 s(100.00%)	0.000795849	0.767821102 Hartree
74	RY*(1)H10 s(100.00%)	0.000924273	0.828001583 Hartree
75	RY*(1)H11 s(100.00%)	0.000924766	0.828051439 Hartree
76	RY*(1)H12 s(100.00%)	0.000711523	0.885969985 Hartree

Natural Bond Orbitals

Display Range		- / 76
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	659, 660	1.989549300	-0.815626289 Hartree
2	BD(1)C1-H10	661, 662	1.985186512	-0.664412335 Hartree
3	BD(1)C1-H11	663, 664	1.985163873	-0.664383024 Hartree
4	BD(1)C1-H12	665, 666	1.991304222	-0.672516828 Hartree
5	BD(1)C2-C3	667, 668	1.987576754	-0.958078692 Hartree
6	BD(2)C2-C3	669, 670	1.970536240	-0.352621007 Hartree
7	BD(1)C2-H9	671, 672	1.980659372	-0.673851456 Hartree
8	BD(1)C3-C4	673, 674	1.989548220	-0.815630510 Hartree
9	BD(1)C3-H8	675, 676	1.980661514	-0.673876479 Hartree
10	BD(1)C4-H5	677, 678	1.991301848	-0.672499558 Hartree
11	BD(1)C4-H6	679, 680	1.985184002	-0.664416042 Hartree
12	BD(1)C4-H7	681, 682	1.985170397	-0.664386374 Hartree
13	CR(1)C1	683	1.999428053	-11.076550335 Hartree
14	CR(1)C2	684	1.999059539	-11.070364357 Hartree
15	CR(1)C3	685	1.999059449	-11.070356738 Hartree
16	CR(1)C4	686	1.999428055	-11.076540819 Hartree
17	RY*(1)C1	687	0.003128578	0.956448646 Hartree
18	RY*(2)C1	688	0.000729709	1.710776823 Hartree
19	RY*(3)C1	689	0.000498711	0.828518055 Hartree
20	RY*(4)C1	690	0.000019401	2.752697784 Hartree
21	RY*(5)C1	691	0.000002675	1.444631684 Hartree
22	RY*(6)C1	692	0.000001917	4.296917095 Hartree
23	RY*(7)C1	693	0.000010009	1.675315968 Hartree
24	RY*(8)C1	694	0.000003397	2.038151039 Hartree
25	RY*(9)C1	695	0.000004818	2.284562910 Hartree
26	RY*(10)C1	696	0.000004771	2.477971621 Hartree
27	RY*(1)C2	697	0.005518233	1.353166991 Hartree
28	RY*(2)C2	698	0.002614060	0.897299407 Hartree
29	RY*(3)C2	699	0.002158999	1.088000431 Hartree
30	RY*(4)C2	700	0.000360207	1.786753593 Hartree
31	RY*(5)C2	701	0.000093693	2.082104062 Hartree
32	RY*(6)C2	702	0.000027146	2.054544633 Hartree
33	RY*(7)C2	703	0.000035902	3.237730817 Hartree
34	RY*(8)C2	704	0.000000000	2.083864582 Hartree
35	RY*(9)C2	705	0.000004146	4.008164870 Hartree
36	RY*(10)C2	706	0.000008935	2.451740715 Hartree
37	RY*(1)C3	707	0.005517244	1.353246508 Hartree
38	RY*(2)C3	708	0.002614156	0.897257036 Hartree
39	RY*(3)C3	709	0.002159108	1.087941830 Hartree
40	RY*(4)C3	710	0.000360059	1.787059141 Hartree
41	RY*(5)C3	711	0.000093720	2.081842330 Hartree
42	RY*(6)C3	712	0.000027122	2.054590198 Hartree
43	RY*(7)C3	713	0.000035916	3.237486533 Hartree
44	RY*(8)C3	714	0.000000000	2.083897166 Hartree
45	RY*(9)C3	715	0.000004144	4.008262511 Hartree
46	RY*(10)C3	716	0.000008932	2.451825477 Hartree
47	RY*(1)C4	717	0.003128800	0.956403563 Hartree
48	RY*(2)C4	718	0.000729690	1.711062607 Hartree
49	RY*(3)C4	719	0.000498703	0.828470616 Hartree
50	RY*(4)C4	720	0.000019382	2.753258050 Hartree
51	RY*(5)C4	721	0.000002676	1.444816941 Hartree
52	RY*(6)C4	722	0.000001920	4.296420622 Hartree
53	RY*(7)C4	723	0.000010012	1.675136517 Hartree
54	RY*(8)C4	724	0.000003399	2.038056957 Hartree
55	RY*(9)C4	725	0.000004814	2.284225690 Hartree
56	RY*(10)C4	726	0.000004771	2.478194789 Hartree
57	RY*(1)H5	727	0.000711830	0.886022926 Hartree
58	RY*(1)H6	728	0.000924364	0.827997459 Hartree
59	RY*(1)H7	729	0.000924617	0.828047767 Hartree
60	RY*(1)H8	730	0.000795507	0.767777539 Hartree
61	RY*(1)H9	731	0.000795849	0.767821102 Hartree
62	RY*(1)H10	732	0.000924273	0.828001583 Hartree
63	RY*(1)H11	733	0.000924766	0.828051439 Hartree
64	RY*(1)H12	734	0.000711523	0.885969985 Hartree
65	BD*(1)C1-C2		0.011218074	0.710291163 Hartree
66	BD*(1)C1-H10		0.007889500	0.711733401 Hartree
67	BD*(1)C1-H11		0.007898732	0.711680518 Hartree
68	BD*(1)C1-H12		0.005808239	0.727967197 Hartree
69	BD*(1)C2-C3		0.013596072	0.978754551 Hartree
70	BD*(2)C2-C3		0.041390083	0.259671025 Hartree
71	BD*(1)C2-H9		0.011700666	0.759547968 Hartree
72	BD*(1)C3-C4		0.011217445	0.710316034 Hartree
73	BD*(1)C3-H8		0.011702181	0.759580425 Hartree
74	BD*(1)C4-H5		0.005806882	0.727954748 Hartree
75	BD*(1)C4-H6		0.007894397	0.711758690 Hartree
76	BD*(1)C4-H7		0.007897767	0.711683139 Hartree

Quote