WebMO Job Summary

592196: C4H4O furan, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C4H4O
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -230.020584371 Hartree
Dipole Moment 0.6307 Debye
Server batch (605245)
CPU time 44.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.4622104 0.31562536507
b 9.2489830 0.30851286459
c 4.6771909 0.15601429506

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 A1 2 - -19.21133 Ha
2 B2 2 - -10.2316 Ha
3 A1 2 - -10.23159 Ha
4 A1 2 - -10.1844 Ha
5 B2 2 - -10.18399 Ha
6 A1 2 - -1.10334 Ha
7 A1 2 - -0.79272 Ha
8 B2 2 - -0.73938 Ha
9 B2 2 - -0.59319 Ha
10 A1 2 - -0.56549 Ha
11 A1 2 - -0.53652 Ha
12 B1 2 - -0.44176 Ha
13 B2 2 - -0.44169 Ha
14 B2 2 - -0.40757 Ha
15 A1 2 - -0.39352 Ha
16 A1 2 - -0.36674 Ha
17 B1 2 - -0.27351 Ha
18 A2 2 - -0.22442 Ha
19 B1 0 - 0.01969 Ha
20 A2 0 - 0.07859 Ha
21 A1 0 - 0.11751 Ha
22 A1 0 - 0.14148 Ha
23 B2 0 - 0.15499 Ha
24 B2 0 - 0.16638 Ha
25 A1 0 - 0.19596 Ha
26 B2 0 - 0.20579 Ha
27 A1 0 - 0.31407 Ha
28 B2 0 - 0.37868 Ha
29 B2 0 - 0.43352 Ha
30 A1 0 - 0.51526 Ha
31 B1 0 - 0.53355 Ha
32 B2 0 - 0.58149 Ha
33 A1 0 - 0.58189 Ha
34 A2 0 - 0.58519 Ha
35 A1 0 - 0.59288 Ha
36 B1 0 - 0.61484 Ha
37 B2 0 - 0.62903 Ha
38 A1 0 - 0.67561 Ha
39 A2 0 - 0.67951 Ha
40 B2 0 - 0.80103 Ha
41 A1 0 - 0.8283 Ha
42 B2 0 - 0.84206 Ha
43 B2 0 - 0.90759 Ha
44 A1 0 - 0.90834 Ha
45 B1 0 - 0.98224 Ha
46 A1 0 - 0.98778 Ha
47 A1 0 - 1.01657 Ha
48 B2 0 - 1.03541 Ha
49 B2 0 - 1.13382 Ha
50 A1 0 - 1.13895 Ha
51 B1 0 - 1.34878 Ha
52 A2 0 - 1.37566 Ha
53 B2 0 - 1.38543 Ha
54 B1 0 - 1.3939 Ha
55 B2 0 - 1.53596 Ha
56 A2 0 - 1.55399 Ha
57 B1 0 - 1.56624 Ha
58 A1 0 - 1.57367 Ha
59 A1 0 - 1.68077 Ha
60 A1 0 - 1.8417 Ha
61 A1 0 - 1.93142 Ha
62 B2 0 - 2.01374 Ha
63 A1 0 - 2.05483 Ha
64 B2 0 - 2.08632 Ha
65 A2 0 - 2.19788 Ha
66 A1 0 - 2.21996 Ha
67 B2 0 - 2.26005 Ha
68 B1 0 - 2.2604 Ha
69 A2 0 - 2.32041 Ha
70 B1 0 - 2.39891 Ha
71 A2 0 - 2.57406 Ha
72 A1 0 - 2.62504 Ha
73 B2 0 - 2.62942 Ha
74 A1 0 - 2.7032 Ha
75 B2 0 - 2.78282 Ha
76 A1 0 - 2.93193 Ha
77 B2 0 - 2.94882 Ha
78 B2 0 - 3.10091 Ha
79 A1 0 - 3.93774 Ha
80 B2 0 - 4.14806 Ha
81 A1 0 - 4.14946 Ha
82 A1 0 - 4.28764 Ha
83 B2 0 - 4.4626 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.09240  
2 O -0.45715  
3 C 0.09240  
4 C -0.33734  
5 C -0.33734  
6 H 0.24792  
7 H 0.24792  
8 H 0.22560  
9 H 0.22560  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999995620 - -10.231562560 Hartree
2 C1 Val(2s) 0.951840810 - -0.128600485 Hartree
3 C1 Ryd(3s) 0.001173799 - 0.920165045 Hartree
4 C1 Ryd(4s) 0.000116245 - 4.107943450 Hartree
5 C1 Val(2p) 1.064257085 - -0.121181388 Hartree
6 C1 Ryd(3p) 0.002239766 - 0.581572564 Hartree
7 C1 Val(2p) 0.926575412 - -0.014368910 Hartree
8 C1 Ryd(3p) 0.004498189 - 0.958873248 Hartree
9 C1 Val(2p) 0.943326789 - 0.001839478 Hartree
10 C1 Ryd(3p) 0.007416457 - 0.644731258 Hartree
11 C1 Ryd(3d) 0.000755177 - 1.880741631 Hartree
12 C1 Ryd(3d) 0.001071741 - 1.944667444 Hartree
13 C1 Ryd(3d) 0.002178690 - 2.406398756 Hartree
14 C1 Ryd(3d) 0.001181398 - 2.216471410 Hartree
15 C1 Ryd(3d) 0.000973455 - 2.355715888 Hartree
16 O2 Cor(1s) 1.999998119 - -19.211286310 Hartree
17 O2 Val(2s) 1.605973326 - -0.721473821 Hartree
18 O2 Ryd(3s) 0.000315579 - 1.774605504 Hartree
19 O2 Ryd(4s) 0.000016410 - 3.802961446 Hartree
20 O2 Val(2p) 1.693925602 - -0.318825531 Hartree
21 O2 Ryd(3p) 0.000705677 - 0.996794948 Hartree
22 O2 Val(2p) 1.391911795 - -0.296443351 Hartree
23 O2 Ryd(3p) 0.000911807 - 1.368754650 Hartree
24 O2 Val(2p) 1.750587950 - -0.344391330 Hartree
25 O2 Ryd(3p) 0.002445558 - 1.140330408 Hartree
26 O2 Ryd(3d) 0.000654023 - 1.914407490 Hartree
27 O2 Ryd(3d) 0.002668283 - 1.861143930 Hartree
28 O2 Ryd(3d) 0.003295886 - 2.600215386 Hartree
29 O2 Ryd(3d) 0.000950991 - 2.214339214 Hartree
30 O2 Ryd(3d) 0.002790648 - 2.036331078 Hartree
31 C3 Cor(1s) 1.999995620 - -10.231562560 Hartree
32 C3 Val(2s) 0.951840810 - -0.128600485 Hartree
33 C3 Ryd(3s) 0.001173799 - 0.920165045 Hartree
34 C3 Ryd(4s) 0.000116245 - 4.107943450 Hartree
35 C3 Val(2p) 1.064257085 - -0.121181388 Hartree
36 C3 Ryd(3p) 0.002239766 - 0.581572564 Hartree
37 C3 Val(2p) 0.926575412 - -0.014368910 Hartree
38 C3 Ryd(3p) 0.004498189 - 0.958873248 Hartree
39 C3 Val(2p) 0.943326789 - 0.001839478 Hartree
40 C3 Ryd(3p) 0.007416457 - 0.644731258 Hartree
41 C3 Ryd(3d) 0.000755177 - 1.880741631 Hartree
42 C3 Ryd(3d) 0.001071741 - 1.944667444 Hartree
43 C3 Ryd(3d) 0.002178690 - 2.406398756 Hartree
44 C3 Ryd(3d) 0.001181398 - 2.216471410 Hartree
45 C3 Ryd(3d) 0.000973455 - 2.355715888 Hartree
46 C4 Cor(1s) 1.999996223 - -10.184165082 Hartree
47 C4 Val(2s) 0.990156695 - -0.102273484 Hartree
48 C4 Ryd(3s) 0.000486939 - 1.114596204 Hartree
49 C4 Ryd(4s) 0.000049620 - 4.123175157 Hartree
50 C4 Val(2p) 1.080612491 - -0.102931223 Hartree
51 C4 Ryd(3p) 0.000822024 - 0.612694598 Hartree
52 C4 Val(2p) 1.092091109 - -0.020438051 Hartree
53 C4 Ryd(3p) 0.002882182 - 0.803127568 Hartree
54 C4 Val(2p) 1.162176531 - -0.028019127 Hartree
55 C4 Ryd(3p) 0.004232751 - 0.917658827 Hartree
56 C4 Ryd(3d) 0.000521350 - 1.870096078 Hartree
57 C4 Ryd(3d) 0.000743573 - 1.879661798 Hartree
58 C4 Ryd(3d) 0.000952964 - 2.292128785 Hartree
59 C4 Ryd(3d) 0.000712313 - 2.269138785 Hartree
60 C4 Ryd(3d) 0.000906039 - 2.383272770 Hartree
61 C5 Cor(1s) 1.999996223 - -10.184165082 Hartree
62 C5 Val(2s) 0.990156695 - -0.102273484 Hartree
63 C5 Ryd(3s) 0.000486939 - 1.114596204 Hartree
64 C5 Ryd(4s) 0.000049620 - 4.123175157 Hartree
65 C5 Val(2p) 1.080612491 - -0.102931223 Hartree
66 C5 Ryd(3p) 0.000822024 - 0.612694598 Hartree
67 C5 Val(2p) 1.092091109 - -0.020438051 Hartree
68 C5 Ryd(3p) 0.002882182 - 0.803127568 Hartree
69 C5 Val(2p) 1.162176531 - -0.028019127 Hartree
70 C5 Ryd(3p) 0.004232751 - 0.917658827 Hartree
71 C5 Ryd(3d) 0.000521350 - 1.870096078 Hartree
72 C5 Ryd(3d) 0.000743573 - 1.879661798 Hartree
73 C5 Ryd(3d) 0.000952964 - 2.292128785 Hartree
74 C5 Ryd(3d) 0.000712313 - 2.269138785 Hartree
75 C5 Ryd(3d) 0.000906039 - 2.383272770 Hartree
76 H6 Val(1s) 0.751745165 - 0.116158297 Hartree
77 H6 Ryd(2s) 0.000336262 - 0.554894707 Hartree
78 H7 Val(1s) 0.751745165 - 0.116158297 Hartree
79 H7 Ryd(2s) 0.000336262 - 0.554894707 Hartree
80 H8 Val(1s) 0.774022810 - 0.099012775 Hartree
81 H8 Ryd(2s) 0.000376499 - 0.538575068 Hartree
82 H9 Val(1s) 0.774022810 - 0.099012775 Hartree
83 H9 Ryd(2s) 0.000376499 - 0.538575068 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999995620 - -10.231562560 Hartree
2 CR(1)O2 s(100.00%) 1.999998119 - -19.211286310 Hartree
3 CR(1)C3 s(100.00%) 1.999995620 - -10.231562560 Hartree
4 CR(1)C4 s(100.00%) 1.999996223 - -10.184165082 Hartree
5 CR(1)C5 s(100.00%) 1.999996223 - -10.184165082 Hartree
6 LP(1)O2 s(37.47%)p1.67(62.43%)d0.00(0.09%) 1.974012778 - -0.499818465 Hartree
7 LP(2)O2 s(0.00%)p1.00(99.85%)d0.00(0.15%) 1.696446835 - -0.320016806 Hartree
8 BD(1)C1(O2) 1s(23.18%)p3.30(76.57%)d0.01(0.25%) 0.617582771 - 0.020722603 Hartree
9 BD(1)O2(C1) 2s(31.23%)p2.20(68.59%)d0.01(0.18%) 1.391123822 - -0.429748450 Hartree
10 BD(1)C1(C5) 1s(41.12%)p1.43(58.80%)d0.00(0.07%) 0.986346228 - 0.007050214 Hartree
11 BD(1)C5(C1) 5s(34.29%)p1.91(65.63%)d0.00(0.08%) 1.014748791 - 0.003741689 Hartree
12 BD(2)C1(C5) 1s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.065535232 - -0.122439393 Hartree
13 BD(2)C5(C1) 5s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.081685897 - -0.103972319 Hartree
14 BD(1)C1(H9) 1s(35.63%)p1.80(64.29%)d0.00(0.08%) 1.226803595 - -0.132796336 Hartree
15 BD(1)H9(C1) 9s(100.00%) 0.774019954 - 0.100047833 Hartree
16 BD(1)O2(C3) 2s(31.23%)p2.20(68.59%)d0.01(0.18%) 1.391123822 - -0.429748450 Hartree
17 BD(1)C3(O2) 3s(23.18%)p3.30(76.57%)d0.01(0.25%) 0.617582771 - 0.020722603 Hartree
18 BD(1)C3(C4) 3s(41.12%)p1.43(58.80%)d0.00(0.07%) 0.986346228 - 0.007050214 Hartree
19 BD(1)C4(C3) 4s(34.29%)p1.91(65.63%)d0.00(0.08%) 1.014748791 - 0.003741689 Hartree
20 BD(2)C3(C4) 3s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.065535232 - -0.122439393 Hartree
21 BD(2)C4(C3) 4s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.081685897 - -0.103972319 Hartree
22 BD(1)C3(H8) 3s(35.63%)p1.80(64.29%)d0.00(0.08%) 1.226803595 - -0.132796336 Hartree
23 BD(1)H8(C3) 8s(100.00%) 0.774019954 - 0.100047833 Hartree
24 BD(1)C4(C5) 4s(32.69%)p2.06(67.24%)d0.00(0.06%) 0.990825357 - -0.013172120 Hartree
25 BD(1)C5(C4) 5s(32.69%)p2.06(67.24%)d0.00(0.06%) 0.990825357 - -0.013172120 Hartree
26 BD(1)C4(H7) 4s(32.91%)p2.04(67.02%)d0.00(0.06%) 1.244299644 - -0.121949514 Hartree
27 BD(1)H7(C4) 7s(100.00%) 0.751744314 - 0.116733581 Hartree
28 BD(1)C5(H6) 5s(32.91%)p2.04(67.02%)d0.00(0.06%) 1.244299644 - -0.121949514 Hartree
29 BD(1)H6(C5) 6s(100.00%) 0.751744314 - 0.116733581 Hartree
30 RY(1)C1 s(8.75%)p8.50(74.36%)d1.93(16.88%) 0.004382718 - 1.025856560 Hartree
31 RY(2)C1 s(2.37%)p37.14(87.92%)d4.10(9.71%) 0.003326189 - 0.999907058 Hartree
32 RY(3)C1 s(0.00%)p1.00(54.98%)d0.82(45.02%) 0.001653446 - 1.187938519 Hartree
33 RY(4)C1 s(0.00%)p1.00(32.14%)d2.11(67.86%) 0.001135091 - 1.509490074 Hartree
34 RY(5)C1 s(54.74%)p0.11(6.13%)d0.71(39.13%) 0.000500778 - 1.433986407 Hartree
35 RY(6)C1 s(18.05%)p0.28(5.08%)d4.26(76.87%) 0.000274283 - 2.011119699 Hartree
36 RY(7)C1 s(97.02%)p0.01(0.93%)d0.02(2.04%) 0.000052899 - 4.078661672 Hartree
37 RY(8)C1 s(14.32%)p1.78(25.55%)d4.20(60.12%) 0.000011636 - 1.765481516 Hartree
38 RY(9)C1 s(4.81%)p0.07(0.35%)d19.72(94.84%) 0.000000147 - 2.259179745 Hartree
39 RY(10)C1 s(0.00%)p1.00(12.94%)d6.73(87.06%) 0.000000000 - 1.710811051 Hartree
40 RY(1)O2 s(9.14%)p9.13(83.43%)d0.81(7.44%) 0.002221566 - 1.062565952 Hartree
41 RY(2)O2 s(0.00%)p1.00(82.18%)d0.22(17.82%) 0.000852728 - 1.095840806 Hartree
42 RY(3)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000654023 - 1.914407490 Hartree
43 RY(4)O2 s(0.00%)p1.00(96.07%)d0.04(3.93%) 0.000525346 - 1.522015522 Hartree
44 RY(5)O2 s(52.54%)p0.01(0.41%)d0.90(47.04%) 0.000143204 - 1.857373147 Hartree
45 RY(6)O2 s(0.00%)p1.00(4.16%)d23.05(95.84%) 0.000042749 - 2.442766796 Hartree
46 RY(7)O2 s(59.80%)p0.20(12.04%)d0.47(28.15%) 0.000004748 - 2.702518890 Hartree
47 RY(8)O2 s(24.13%)p0.06(1.42%)d3.08(74.45%) 0.000001749 - 2.342990622 Hartree
48 RY(9)O2 s(0.00%)p1.00(17.97%)d4.57(82.03%) 0.000000000 - 1.763289345 Hartree
49 RY(10)O2 s(54.44%)p0.05(2.86%)d0.78(42.70%) 0.000000169 - 3.004313621 Hartree
50 RY(1)C3 s(8.75%)p8.50(74.36%)d1.93(16.88%) 0.004382718 - 1.025856560 Hartree
51 RY(2)C3 s(2.37%)p37.14(87.92%)d4.10(9.71%) 0.003326189 - 0.999907058 Hartree
52 RY(3)C3 s(0.00%)p1.00(54.98%)d0.82(45.02%) 0.001653446 - 1.187938519 Hartree
53 RY(4)C3 s(0.00%)p1.00(32.14%)d2.11(67.86%) 0.001135091 - 1.509490074 Hartree
54 RY(5)C3 s(54.74%)p0.11(6.13%)d0.71(39.13%) 0.000500778 - 1.433986407 Hartree
55 RY(6)C3 s(18.05%)p0.28(5.08%)d4.26(76.87%) 0.000274283 - 2.011119699 Hartree
56 RY(7)C3 s(97.02%)p0.01(0.93%)d0.02(2.04%) 0.000052899 - 4.078661672 Hartree
57 RY(8)C3 s(14.32%)p1.78(25.55%)d4.20(60.12%) 0.000011636 - 1.765481516 Hartree
58 RY(9)C3 s(4.81%)p0.07(0.35%)d19.72(94.84%) 0.000000147 - 2.259179745 Hartree
59 RY(10)C3 s(0.00%)p1.00(12.94%)d6.73(87.06%) 0.000000000 - 1.710811051 Hartree
60 RY(1)C4 s(6.25%)p13.63(85.14%)d1.38(8.61%) 0.003410167 - 1.223576198 Hartree
61 RY(2)C4 s(0.59%)p99.99(97.71%)d2.88(1.70%) 0.001101305 - 0.737315162 Hartree
62 RY(3)C4 s(0.00%)p1.00(23.83%)d3.20(76.17%) 0.000744067 - 1.581011310 Hartree
63 RY(4)C4 s(0.00%)p1.00(56.99%)d0.75(43.01%) 0.000269474 - 1.140380029 Hartree
64 RY(5)C4 s(47.68%)p0.25(12.04%)d0.84(40.27%) 0.000136436 - 1.795879490 Hartree
65 RY(6)C4 s(52.46%)p0.00(0.21%)d0.90(47.33%) 0.000080677 - 1.903155808 Hartree
66 RY(7)C4 s(11.70%)p0.13(1.57%)d7.42(86.74%) 0.000033989 - 2.188906228 Hartree
67 RY(8)C4 s(78.60%)p0.04(3.38%)d0.23(18.02%) 0.000010697 - 3.732722888 Hartree
68 RY(9)C4 s(2.83%)p0.02(0.04%)d34.32(97.13%) 0.000000079 - 2.302191603 Hartree
69 RY(10)C4 s(0.00%)p1.00(19.26%)d4.19(80.74%) 0.000000000 - 1.642102230 Hartree
70 RY(1)C5 s(6.25%)p13.63(85.14%)d1.38(8.61%) 0.003410167 - 1.223576198 Hartree
71 RY(2)C5 s(0.59%)p99.99(97.71%)d2.88(1.70%) 0.001101305 - 0.737315162 Hartree
72 RY(3)C5 s(0.00%)p1.00(23.83%)d3.20(76.17%) 0.000744067 - 1.581011310 Hartree
73 RY(4)C5 s(0.00%)p1.00(56.99%)d0.75(43.01%) 0.000269474 - 1.140380029 Hartree
74 RY(5)C5 s(47.68%)p0.25(12.04%)d0.84(40.27%) 0.000136436 - 1.795879489 Hartree
75 RY(6)C5 s(52.46%)p0.00(0.21%)d0.90(47.33%) 0.000080677 - 1.903155808 Hartree
76 RY(7)C5 s(11.70%)p0.13(1.57%)d7.42(86.74%) 0.000033989 - 2.188906229 Hartree
77 RY(8)C5 s(78.60%)p0.04(3.38%)d0.23(18.02%) 0.000010697 - 3.732722889 Hartree
78 RY(9)C5 s(2.83%)p0.02(0.04%)d34.32(97.13%) 0.000000079 - 2.302191603 Hartree
79 RY(10)C5 s(0.00%)p1.00(19.26%)d4.19(80.74%) 0.000000000 - 1.642102230 Hartree
80 RY(1)H6 s(100.00%) 0.000337113 - 0.554319423 Hartree
81 RY(1)H7 s(100.00%) 0.000337113 - 0.554319423 Hartree
82 RY(1)H8 s(100.00%) 0.000379355 - 0.537540009 Hartree
83 RY(1)H9 s(100.00%) 0.000379355 - 0.537540009 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999995620 - -10.231562560 Hartree
2 CR(1)O2 2 1.999998119 - -19.211286310 Hartree
3 CR(1)C3 3 1.999995620 - -10.231562560 Hartree
4 CR(1)C4 4 1.999996223 - -10.184165082 Hartree
5 CR(1)C5 5 1.999996223 - -10.184165082 Hartree
6 LP(1)O2 6 1.974012778 - -0.499818465 Hartree
7 LP(2)O2 7 1.696446835 - -0.320016806 Hartree
8 BD(1)C1-O2 8, 9 1.990238882 - -0.779610713 Hartree
9 BD(1)C1-C5 10, 11 1.988369942 - -0.607265247 Hartree
10 BD(2)C1-C5 12, 13 1.883000321 - -0.262999559 Hartree
11 BD(1)C1-H9 14, 15 1.986823683 - -0.520314509 Hartree
12 BD(1)O2-C3 16, 17 1.990238882 - -0.779610713 Hartree
13 BD(1)C3-C4 18, 19 1.988369942 - -0.607265247 Hartree
14 BD(2)C3-C4 20, 21 1.883000321 - -0.262999559 Hartree
15 BD(1)C3-H8 22, 23 1.986823683 - -0.520314509 Hartree
16 BD(1)C4-C5 24, 25 1.971026094 - -0.550911361 Hartree
17 BD(1)C4-H7 26, 27 1.984419940 - -0.496496568 Hartree
18 BD(1)C5-H6 28, 29 1.984419940 - -0.496496568 Hartree
19 BD*(1)C1-O2 0.018467711 - 0.370584866 Hartree
20 BD*(1)C1-C5 0.012725077 - 0.618057150 Hartree
21 BD*(2)C1-C5 0.264220808 β 0.036587847 Hartree
22 BD*(1)C1-H9 0.013999866 β 0.487566007 Hartree
23 BD*(1)O2-C3 0.018467711 β 0.370584866 Hartree
24 BD*(1)C3-C4 0.012725077 β 0.618057150 Hartree
25 BD*(2)C3-C4 0.264220808 β 0.036587847 Hartree
26 BD*(1)C3-H8 0.013999866 β 0.487566007 Hartree
27 BD*(1)C4-C5 0.010624620 β 0.524567121 Hartree
28 BD*(1)C4-H7 0.011624018 β 0.491280635 Hartree
29 BD*(1)C5-H6 0.011624018 β 0.491280635 Hartree
30 RY(1)C1 30 0.004382718 β 1.025856560 Hartree
31 RY(2)C1 31 0.003326189 β 0.999907058 Hartree
32 RY(3)C1 32 0.001653446 β 1.187938519 Hartree
33 RY(4)C1 33 0.001135091 β 1.509490074 Hartree
34 RY(5)C1 34 0.000500778 β 1.433986407 Hartree
35 RY(6)C1 35 0.000274283 β 2.011119699 Hartree
36 RY(7)C1 36 0.000052899 β 4.078661672 Hartree
37 RY(8)C1 37 0.000011636 β 1.765481516 Hartree
38 RY(9)C1 38 0.000000147 β 2.259179745 Hartree
39 RY(10)C1 39 0.000000000 β 1.710811051 Hartree
40 RY(1)O2 40 0.002221566 β 1.062565952 Hartree
41 RY(2)O2 41 0.000852728 β 1.095840806 Hartree
42 RY(3)O2 42 0.000654023 β 1.914407490 Hartree
43 RY(4)O2 43 0.000525346 β 1.522015522 Hartree
44 RY(5)O2 44 0.000143204 β 1.857373147 Hartree
45 RY(6)O2 45 0.000042749 β 2.442766796 Hartree
46 RY(7)O2 46 0.000004748 β 2.702518890 Hartree
47 RY(8)O2 47 0.000001749 β 2.342990622 Hartree
48 RY(9)O2 48 0.000000000 β 1.763289345 Hartree
49 RY(10)O2 49 0.000000169 β 3.004313621 Hartree
50 RY(1)C3 50 0.004382718 β 1.025856560 Hartree
51 RY(2)C3 51 0.003326189 β 0.999907058 Hartree
52 RY(3)C3 52 0.001653446 β 1.187938519 Hartree
53 RY(4)C3 53 0.001135091 β 1.509490074 Hartree
54 RY(5)C3 54 0.000500778 β 1.433986407 Hartree
55 RY(6)C3 55 0.000274283 β 2.011119699 Hartree
56 RY(7)C3 56 0.000052899 β 4.078661672 Hartree
57 RY(8)C3 57 0.000011636 β 1.765481516 Hartree
58 RY(9)C3 58 0.000000147 β 2.259179745 Hartree
59 RY(10)C3 59 0.000000000 β 1.710811051 Hartree
60 RY(1)C4 60 0.003410167 β 1.223576198 Hartree
61 RY(2)C4 61 0.001101305 β 0.737315162 Hartree
62 RY(3)C4 62 0.000744067 β 1.581011310 Hartree
63 RY(4)C4 63 0.000269474 β 1.140380029 Hartree
64 RY(5)C4 64 0.000136436 β 1.795879490 Hartree
65 RY(6)C4 65 0.000080677 β 1.903155808 Hartree
66 RY(7)C4 66 0.000033989 β 2.188906228 Hartree
67 RY(8)C4 67 0.000010697 β 3.732722888 Hartree
68 RY(9)C4 68 0.000000079 β 2.302191603 Hartree
69 RY(10)C4 69 0.000000000 β 1.642102230 Hartree
70 RY(1)C5 70 0.003410167 β 1.223576198 Hartree
71 RY(2)C5 71 0.001101305 β 0.737315162 Hartree
72 RY(3)C5 72 0.000744067 β 1.581011310 Hartree
73 RY(4)C5 73 0.000269474 β 1.140380029 Hartree
74 RY(5)C5 74 0.000136436 β 1.795879489 Hartree
75 RY(6)C5 75 0.000080677 β 1.903155808 Hartree
76 RY(7)C5 76 0.000033989 β 2.188906229 Hartree
77 RY(8)C5 77 0.000010697 β 3.732722889 Hartree
78 RY(9)C5 78 0.000000079 β 2.302191603 Hartree
79 RY(10)C5 79 0.000000000 β 1.642102230 Hartree
80 RY(1)H6 80 0.000337113 β 0.554319423 Hartree
81 RY(1)H7 81 0.000337113 β 0.554319423 Hartree
82 RY(1)H8 82 0.000379355 β 0.537540009 Hartree
83 RY(1)H9 83 0.000379355 β 0.537540009 Hartree

Quote

IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"