WebMO Job Summary

535871: C3H7Cl propyl chloride, 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 C3H7Cl
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -578.740163795 Hartree
Dipole Moment 2.3686 Debye
Server batch (548924)
CPU time 40.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 25.8620245 0.86266428023
b 2.3303164 0.07773098815
c 2.2268525 0.07427980393

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -101.52734 Ha
2 - 2 - -10.24535 Ha
3 - 2 - -10.19875 Ha
4 - 2 - -10.18928 Ha
5 - 2 - -9.44384 Ha
6 - 2 - -7.2077 Ha
7 - 2 - -7.19803 Ha
8 - 2 - -7.19794 Ha
9 - 2 - -0.85104 Ha
10 - 2 - -0.77541 Ha
11 - 2 - -0.67312 Ha
12 - 2 - -0.60145 Ha
13 - 2 - -0.48688 Ha
14 - 2 - -0.4439 Ha
15 - 2 - -0.42574 Ha
16 - 2 - -0.41531 Ha
17 - 2 - -0.36726 Ha
18 - 2 - -0.36058 Ha
19 - 2 - -0.35044 Ha
20 - 2 - -0.29056 Ha
21 - 2 - -0.29044 Ha
22 - 0 - 0.02676 Ha
23 - 0 - 0.09388 Ha
24 - 0 - 0.12477 Ha
25 - 0 - 0.12794 Ha
26 - 0 - 0.14615 Ha
27 - 0 - 0.17013 Ha
28 - 0 - 0.17274 Ha
29 - 0 - 0.18292 Ha
30 - 0 - 0.21438 Ha
31 - 0 - 0.23406 Ha
32 - 0 - 0.40179 Ha
33 - 0 - 0.43964 Ha
34 - 0 - 0.4656 Ha
35 - 0 - 0.46961 Ha
36 - 0 - 0.51071 Ha
37 - 0 - 0.51628 Ha
38 - 0 - 0.53037 Ha
39 - 0 - 0.57824 Ha
40 - 0 - 0.58693 Ha
41 - 0 - 0.64911 Ha
42 - 0 - 0.68961 Ha
43 - 0 - 0.71015 Ha
44 - 0 - 0.79261 Ha
45 - 0 - 0.84314 Ha
46 - 0 - 0.86131 Ha
47 - 0 - 0.86718 Ha
48 - 0 - 0.89452 Ha
49 - 0 - 0.89638 Ha
50 - 0 - 0.90387 Ha
51 - 0 - 0.915 Ha
52 - 0 - 0.92926 Ha
53 - 0 - 0.96007 Ha
54 - 0 - 1.00232 Ha
55 - 0 - 1.0083 Ha
56 - 0 - 1.10175 Ha
57 - 0 - 1.15142 Ha
58 - 0 - 1.378 Ha
59 - 0 - 1.46291 Ha
60 - 0 - 1.50636 Ha
61 - 0 - 1.59702 Ha
62 - 0 - 1.73327 Ha
63 - 0 - 1.87384 Ha
64 - 0 - 1.90614 Ha
65 - 0 - 1.94648 Ha
66 - 0 - 2.00676 Ha
67 - 0 - 2.0558 Ha
68 - 0 - 2.1929 Ha
69 - 0 - 2.20947 Ha
70 - 0 - 2.31371 Ha
71 - 0 - 2.36644 Ha
72 - 0 - 2.38517 Ha
73 - 0 - 2.55073 Ha
74 - 0 - 2.66635 Ha
75 - 0 - 4.08862 Ha
76 - 0 - 4.2216 Ha
77 - 0 - 4.30981 Ha
78 - 0 - 4.44609 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.68526  
2 C -0.48212  
3 C -0.41968  
4 Cl -0.10012  
5 H 0.24684  
6 H 0.24684  
7 H 0.24504  
8 H 0.24504  
9 H 0.24325  
10 H 0.23009  
11 H 0.23009  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994544 - -10.189240178 Hartree
2 C1 Val(2s) 1.110842875 - -0.197791363 Hartree
3 C1 Ryd(3s) 0.000327925 - 1.245688313 Hartree
4 C1 Ryd(4s) 0.000026206 - 4.227050606 Hartree
5 C1 Val(2p) 1.088104829 - -0.065956994 Hartree
6 C1 Ryd(3p) 0.001085763 - 0.570494518 Hartree
7 C1 Val(2p) 1.236048499 - -0.089009780 Hartree
8 C1 Ryd(3p) 0.001746098 - 0.663121781 Hartree
9 C1 Val(2p) 1.241844531 - -0.090325864 Hartree
10 C1 Ryd(3p) 0.001097145 - 0.639940036 Hartree
11 C1 Ryd(3d) 0.001013389 - 2.077853556 Hartree
12 C1 Ryd(3d) 0.000312718 - 1.855573215 Hartree
13 C1 Ryd(3d) 0.001358852 - 2.108246706 Hartree
14 C1 Ryd(3d) 0.000532078 - 2.018601010 Hartree
15 C1 Ryd(3d) 0.000924583 - 2.072221082 Hartree
16 C2 Cor(1s) 1.999994377 - -10.198705120 Hartree
17 C2 Val(2s) 1.052747339 - -0.182050286 Hartree
18 C2 Ryd(3s) 0.000942250 - 1.335337659 Hartree
19 C2 Ryd(4s) 0.000049258 - 4.304782025 Hartree
20 C2 Val(2p) 1.035389684 - -0.060751082 Hartree
21 C2 Ryd(3p) 0.002313273 - 0.612560131 Hartree
22 C2 Val(2p) 1.127093157 - -0.076211254 Hartree
23 C2 Ryd(3p) 0.000880807 - 0.597392045 Hartree
24 C2 Val(2p) 1.255100187 - -0.092153170 Hartree
25 C2 Ryd(3p) 0.003478396 - 0.770585940 Hartree
26 C2 Ryd(3d) 0.000837524 - 2.139897066 Hartree
27 C2 Ryd(3d) 0.000389692 - 1.878624978 Hartree
28 C2 Ryd(3d) 0.001483964 - 2.143868122 Hartree
29 C2 Ryd(3d) 0.000537034 - 2.065515842 Hartree
30 C2 Ryd(3d) 0.000878906 - 2.090448444 Hartree
31 C3 Cor(1s) 1.999994262 - -10.245311841 Hartree
32 C3 Val(2s) 1.118244486 - -0.253843174 Hartree
33 C3 Ryd(3s) 0.000702559 - 1.221944332 Hartree
34 C3 Ryd(4s) 0.000044818 - 4.199424416 Hartree
35 C3 Val(2p) 0.877259155 - -0.129109074 Hartree
36 C3 Ryd(3p) 0.002984559 - 0.682509669 Hartree
37 C3 Val(2p) 1.139416229 - -0.103107278 Hartree
38 C3 Ryd(3p) 0.001966250 - 0.586303982 Hartree
39 C3 Val(2p) 1.270345664 - -0.118681872 Hartree
40 C3 Ryd(3p) 0.002179472 - 0.702019572 Hartree
41 C3 Ryd(3d) 0.001185718 - 2.032360955 Hartree
42 C3 Ryd(3d) 0.000677909 - 1.773292372 Hartree
43 C3 Ryd(3d) 0.001795696 - 2.141333245 Hartree
44 C3 Ryd(3d) 0.001586335 - 1.896849183 Hartree
45 C3 Ryd(3d) 0.001299778 - 1.992555882 Hartree
46 Cl4 Cor(1s) 1.999999994 - -101.438888471 Hartree
47 Cl4 Cor(2s) 1.999996219 - -9.532004796 Hartree
48 Cl4 Val(3s) 1.867045521 - -0.712031222 Hartree
49 Cl4 Ryd(4s) 0.002559808 - 0.580155749 Hartree
50 Cl4 Ryd(5s) 0.000000716 - 4.251270695 Hartree
51 Cl4 Cor(2p) 1.999990954 - -7.206989889 Hartree
52 Cl4 Val(3p) 1.309420424 - -0.252390551 Hartree
53 Cl4 Ryd(4p) 0.003197930 - 0.491141948 Hartree
54 Cl4 Cor(2p) 1.999997631 - -7.198687645 Hartree
55 Cl4 Val(3p) 1.925033013 - -0.293842891 Hartree
56 Cl4 Ryd(4p) 0.001514566 - 0.505062170 Hartree
57 Cl4 Cor(2p) 1.999998562 - -7.197891093 Hartree
58 Cl4 Val(3p) 1.981892387 - -0.298253813 Hartree
59 Cl4 Ryd(4p) 0.001538352 - 0.500797151 Hartree
60 Cl4 Ryd(3d) 0.001949240 - 0.997799536 Hartree
61 Cl4 Ryd(3d) 0.001154180 - 0.978939658 Hartree
62 Cl4 Ryd(3d) 0.000166326 - 0.898710638 Hartree
63 Cl4 Ryd(3d) 0.003328621 - 1.084232294 Hartree
64 Cl4 Ryd(3d) 0.001330913 - 0.966352156 Hartree
65 H5 Val(1s) 0.751210399 - 0.093648416 Hartree
66 H5 Ryd(2s) 0.001951155 - 0.619693364 Hartree
67 H6 Val(1s) 0.751210399 - 0.093648416 Hartree
68 H6 Ryd(2s) 0.001951155 - 0.619693364 Hartree
69 H7 Val(1s) 0.753169250 - 0.101538761 Hartree
70 H7 Ryd(2s) 0.001794019 - 0.653450402 Hartree
71 H8 Val(1s) 0.753169250 - 0.101538761 Hartree
72 H8 Ryd(2s) 0.001794019 - 0.653450402 Hartree
73 H9 Val(1s) 0.756081932 - 0.098379710 Hartree
74 H9 Ryd(2s) 0.000669297 - 0.644726282 Hartree
75 H10 Val(1s) 0.768887214 - 0.089675652 Hartree
76 H10 Ryd(2s) 0.001025282 - 0.654608489 Hartree
77 H11 Val(1s) 0.768887214 - 0.089675652 Hartree
78 H11 Ryd(2s) 0.001025282 - 0.654608489 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994544 - -10.189240178 Hartree
2 CR(1)C2 s(100.00%) 1.999994377 - -10.198705120 Hartree
3 CR(1)C3 s(100.00%) 1.999994262 - -10.245311841 Hartree
4 CR(1)Cl4 s(100.00%) 1.999999994 - -101.438888471 Hartree
5 CR(2)Cl4 s(100.00%) 1.999996219 - -9.532004796 Hartree
6 CR(3)Cl4 s(0.00%)p1.00(100.00%) 1.999990954 - -7.206989889 Hartree
7 CR(4)Cl4 s(0.00%)p1.00(100.00%) 1.999997631 - -7.198687645 Hartree
8 CR(5)Cl4 s(0.00%)p1.00(100.00%) 1.999998562 - -7.197891093 Hartree
9 LP(1)Cl4 s(84.82%)p0.18(15.17%)d0.00(0.01%) 1.996794227 - -0.677806080 Hartree
10 LP(2)Cl4 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.982717053 - -0.298387502 Hartree
11 LP(3)Cl4 s(0.13%)p99.99(99.85%)d0.13(0.02%) 1.977586370 - -0.298330795 Hartree
12 BD(1)C1(C2) 1s(28.37%)p2.52(71.58%)d0.00(0.05%) 0.984943782 - -0.070170311 Hartree
13 BD(1)C2(C1) 2s(27.20%)p2.67(72.75%)d0.00(0.05%) 1.005929042 - -0.075140199 Hartree
14 BD(1)C1(H9) 1s(23.94%)p3.17(75.97%)d0.00(0.08%) 1.236403015 - -0.117456973 Hartree
15 BD(1)H9(C1) 9s(100.00%) 0.756081878 - 0.098536799 Hartree
16 BD(1)C1(H10) 1s(23.84%)p3.19(76.08%)d0.00(0.09%) 1.230102548 - -0.119304483 Hartree
17 BD(1)H10(C1) 10s(100.00%) 0.768886098 - 0.090379013 Hartree
18 BD(1)C1(H11) 1s(23.84%)p3.19(76.08%)d0.00(0.09%) 1.230102548 - -0.119304483 Hartree
19 BD(1)H11(C1) 11s(100.00%) 0.768886098 - 0.090379013 Hartree
20 BD(1)C2(C3) 2s(26.55%)p2.76(73.39%)d0.00(0.06%) 0.985753662 - -0.077554577 Hartree
21 BD(1)C3(C2) 3s(31.49%)p2.17(68.46%)d0.00(0.05%) 1.025108502 - -0.101059159 Hartree
22 BD(1)C2(H7) 2s(23.15%)p3.32(76.77%)d0.00(0.09%) 1.241777260 - -0.119348333 Hartree
23 BD(1)H7(C2) 7s(100.00%) 0.753162727 - 0.103277557 Hartree
24 BD(1)C2(H8) 2s(23.15%)p3.32(76.77%)d0.00(0.09%) 1.241777260 - -0.119348333 Hartree
25 BD(1)H8(C2) 8s(100.00%) 0.753162727 - 0.103277557 Hartree
26 BD(1)C3(Cl4) 3s(16.64%)p5.00(83.15%)d0.01(0.22%) 0.872337757 - -0.183080565 Hartree
27 BD(1)Cl4(C3) 4s(15.21%)p5.55(84.34%)d0.03(0.45%) 1.138523447 - -0.267044149 Hartree
28 BD(1)C3(H5) 3s(25.94%)p2.85(73.97%)d0.00(0.09%) 1.256439386 - -0.150940860 Hartree
29 BD(1)H5(C3) 5s(100.00%) 0.751193407 - 0.096479695 Hartree
30 BD(1)C3(H6) 3s(25.94%)p2.85(73.97%)d0.00(0.09%) 1.256439386 - -0.150940860 Hartree
31 BD(1)H6(C3) 6s(100.00%) 0.751193407 - 0.096479695 Hartree
32 RY(1)C1 s(4.12%)p20.83(85.93%)d2.41(9.95%) 0.002091447 - 0.891716064 Hartree
33 RY(2)C1 s(0.00%)p1.00(81.04%)d0.23(18.96%) 0.001332404 - 0.955398469 Hartree
34 RY(3)C1 s(73.18%)p0.02(1.77%)d0.34(25.05%) 0.000174675 - 1.682366762 Hartree
35 RY(4)C1 s(4.26%)p22.25(94.87%)d0.20(0.87%) 0.000093188 - 0.640834638 Hartree
36 RY(5)C1 s(0.00%)p1.00(6.56%)d14.24(93.44%) 0.000011164 - 1.757603105 Hartree
37 RY(6)C1 s(17.23%)p0.64(11.08%)d4.16(71.69%) 0.000008529 - 1.612871330 Hartree
38 RY(7)C1 s(31.09%)p0.08(2.45%)d2.14(66.46%) 0.000001632 - 2.686274378 Hartree
39 RY(8)C1 s(0.00%)p1.00(12.52%)d6.99(87.48%) 0.000000008 - 1.885720884 Hartree
40 RY(9)C1 s(48.15%)p0.06(2.85%)d1.02(49.00%) 0.000000480 - 3.084509615 Hartree
41 RY(10)C1 s(21.97%)p0.06(1.22%)d3.49(76.80%) 0.000000070 - 2.264647830 Hartree
42 RY(1)C2 s(0.00%)p1.00(89.71%)d0.11(10.29%) 0.003208446 - 0.999417495 Hartree
43 RY(2)C2 s(3.55%)p26.48(93.87%)d0.73(2.58%) 0.002086661 - 0.687743593 Hartree
44 RY(3)C2 s(25.68%)p1.90(48.74%)d1.00(25.58%) 0.000814668 - 1.191394385 Hartree
45 RY(4)C2 s(35.42%)p0.73(26.02%)d1.09(38.56%) 0.000373680 - 1.493346604 Hartree
46 RY(5)C2 s(0.00%)p1.00(0.33%)d99.99(99.67%) 0.000173876 - 1.841081096 Hartree
47 RY(6)C2 s(26.19%)p0.46(12.05%)d2.36(61.76%) 0.000145812 - 2.340764423 Hartree
48 RY(7)C2 s(24.96%)p0.77(19.31%)d2.23(55.72%) 0.000055802 - 2.119104933 Hartree
49 RY(8)C2 s(0.00%)p1.00(10.08%)d8.92(89.92%) 0.000024355 - 1.948245622 Hartree
50 RY(9)C2 s(75.85%)p0.00(0.11%)d0.32(24.03%) 0.000000785 - 3.397415130 Hartree
51 RY(10)C2 s(8.31%)p0.01(0.09%)d11.02(91.60%) 0.000000159 - 1.900724620 Hartree
52 RY(1)C3 s(0.84%)p97.82(81.69%)d20.93(17.48%) 0.003394929 - 0.883500211 Hartree
53 RY(2)C3 s(0.00%)p1.00(80.33%)d0.24(19.67%) 0.002535486 - 0.854639561 Hartree
54 RY(3)C3 s(1.73%)p47.46(81.97%)d9.44(16.30%) 0.002010560 - 0.892121119 Hartree
55 RY(4)C3 s(68.72%)p0.13(8.66%)d0.33(22.62%) 0.000661044 - 1.364942792 Hartree
56 RY(5)C3 s(0.00%)p1.00(3.47%)d27.86(96.53%) 0.000588803 - 2.111801599 Hartree
57 RY(6)C3 s(30.49%)p0.24(7.39%)d2.04(62.12%) 0.000121511 - 1.760446100 Hartree
58 RY(7)C3 s(10.26%)p1.55(15.88%)d7.20(73.86%) 0.000040276 - 1.911326024 Hartree
59 RY(8)C3 s(0.00%)p1.00(16.33%)d5.12(83.67%) 0.000009620 - 1.644639102 Hartree
60 RY(9)C3 s(84.51%)p0.03(2.49%)d0.15(13.00%) 0.000001248 - 3.690999715 Hartree
61 RY(10)C3 s(3.45%)p0.65(2.25%)d27.32(94.30%) 0.000000120 - 2.095457432 Hartree
62 RY(1)Cl4 s(0.00%)p1.00(51.09%)d0.96(48.91%) 0.002009160 - 0.655348507 Hartree
63 RY(2)Cl4 s(0.77%)p64.39(49.53%)d64.61(49.70%) 0.001930129 - 0.665196156 Hartree
64 RY(3)Cl4 s(23.69%)p2.17(51.48%)d1.05(24.83%) 0.000514749 - 0.538507413 Hartree
65 RY(4)Cl4 s(0.00%)p1.00(1.82%)d54.01(98.18%) 0.000023238 - 0.897917605 Hartree
66 RY(5)Cl4 s(6.48%)p4.35(28.20%)d10.08(65.32%) 0.000021901 - 0.868038328 Hartree
67 RY(6)Cl4 s(50.86%)p0.24(12.29%)d0.72(36.84%) 0.000008951 - 0.892402513 Hartree
68 RY(7)Cl4 s(0.00%)p1.00(47.10%)d1.12(52.90%) 0.000001794 - 0.825315024 Hartree
69 RY(8)Cl4 s(18.39%)p2.38(43.75%)d2.06(37.86%) 0.000000280 - 0.741282546 Hartree
70 RY(9)Cl4 s(78.50%)p0.06(4.77%)d0.21(16.73%) 0.000000070 - 3.554697775 Hartree
71 RY(10)Cl4 s(21.14%)p0.50(10.63%)d3.23(68.23%) 0.000000629 - 1.600806176 Hartree
72 RY(1)H5 s(100.00%) 0.001968147 - 0.616862085 Hartree
73 RY(1)H6 s(100.00%) 0.001968147 - 0.616862085 Hartree
74 RY(1)H7 s(100.00%) 0.001800543 - 0.651711606 Hartree
75 RY(1)H8 s(100.00%) 0.001800543 - 0.651711606 Hartree
76 RY(1)H9 s(100.00%) 0.000669351 - 0.644569193 Hartree
77 RY(1)H10 s(100.00%) 0.001026398 - 0.653905128 Hartree
78 RY(1)H11 s(100.00%) 0.001026398 - 0.653905128 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 60 1.999994544 - -10.189240178 Hartree
2 CR(1)C2 61 1.999994377 - -10.198705120 Hartree
3 CR(1)C3 62 1.999994262 - -10.245311841 Hartree
4 CR(1)Cl4 63 1.999999994 - -101.438888471 Hartree
5 CR(2)Cl4 64 1.999996219 - -9.532004796 Hartree
6 CR(3)Cl4 65 1.999990954 - -7.206989889 Hartree
7 CR(4)Cl4 66 1.999997631 - -7.198687645 Hartree
8 CR(5)Cl4 67 1.999998562 - -7.197891093 Hartree
9 LP(1)Cl4 68 1.996794227 - -0.677806080 Hartree
10 LP(2)Cl4 69 1.982717053 - -0.298387502 Hartree
11 LP(3)Cl4 70 1.977586370 - -0.298330795 Hartree
12 BD(1)C1-C2 71, 72 1.982073280 - -0.521778028 Hartree
13 BD(1)C1-H9 73, 74 1.987845106 - -0.471691001 Hartree
14 BD(1)C1-H10 75, 76 1.991428049 - -0.473133180 Hartree
15 BD(1)C1-H11 77, 78 1.991428049 - -0.473133180 Hartree
16 BD(1)C2-C3 79, 80 1.991222534 - -0.549947195 Hartree
17 BD(1)C2-H7 81, 82 1.981285866 - -0.468379918 Hartree
18 BD(1)C2-H8 83, 84 1.981285866 - -0.468379918 Hartree
19 BD(1)C3-Cl4 85, 86 1.991668479 - -0.559379901 Hartree
20 BD(1)C3-H5 87, 88 1.989880739 - -0.504082507 Hartree
21 BD(1)C3-H6 89, 90 1.989880739 - -0.504082507 Hartree
22 BD*(1)C1-C2 0.008799544 - 0.376467518 Hartree
23 BD*(1)C1-H9 0.004639787 - 0.452770827 Hartree
24 BD*(1)C1-H10 0.007560597 - 0.444207710 Hartree
25 BD*(1)C1-H11 0.007560597 - 0.444207710 Hartree
26 BD*(1)C2-C3 0.019639630 - 0.371333460 Hartree
27 BD*(1)C2-H7 0.013654122 - 0.452309143 Hartree
28 BD*(1)C2-H8 0.013654122 - 0.452309143 Hartree
29 BD*(1)C3-Cl4 0.019192725 - 0.109255187 Hartree
30 BD*(1)C3-H5 0.017752055 - 0.449621341 Hartree
31 BD*(1)C3-H6 0.017752055 - 0.449621341 Hartree
32 RY(1)C1 91 0.002091447 - 0.891716064 Hartree
33 RY(2)C1 92 0.001332404 - 0.955398469 Hartree
34 RY(3)C1 93 0.000174675 - 1.682366762 Hartree
35 RY(4)C1 94 0.000093188 - 0.640834638 Hartree
36 RY(5)C1 95 0.000011164 - 1.757603105 Hartree
37 RY(6)C1 96 0.000008529 - 1.612871330 Hartree
38 RY(7)C1 97 0.000001632 - 2.686274378 Hartree
39 RY(8)C1 98 0.000000008 - 1.885720884 Hartree
40 RY(9)C1 99 0.000000480 - 3.084509615 Hartree
41 RY(10)C1 100 0.000000070 - 2.264647830 Hartree
42 RY(1)C2 101 0.003208446 - 0.999417495 Hartree
43 RY(2)C2 102 0.002086661 - 0.687743593 Hartree
44 RY(3)C2 103 0.000814668 - 1.191394385 Hartree
45 RY(4)C2 104 0.000373680 - 1.493346604 Hartree
46 RY(5)C2 105 0.000173876 - 1.841081096 Hartree
47 RY(6)C2 106 0.000145812 - 2.340764423 Hartree
48 RY(7)C2 107 0.000055802 - 2.119104933 Hartree
49 RY(8)C2 108 0.000024355 - 1.948245622 Hartree
50 RY(9)C2 109 0.000000785 - 3.397415130 Hartree
51 RY(10)C2 110 0.000000159 - 1.900724620 Hartree
52 RY(1)C3 111 0.003394929 - 0.883500211 Hartree
53 RY(2)C3 112 0.002535486 - 0.854639561 Hartree
54 RY(3)C3 113 0.002010560 - 0.892121119 Hartree
55 RY(4)C3 114 0.000661044 - 1.364942792 Hartree
56 RY(5)C3 115 0.000588803 - 2.111801599 Hartree
57 RY(6)C3 116 0.000121511 - 1.760446100 Hartree
58 RY(7)C3 117 0.000040276 - 1.911326024 Hartree
59 RY(8)C3 118 0.000009620 - 1.644639102 Hartree
60 RY(9)C3 119 0.000001248 - 3.690999715 Hartree
61 RY(10)C3 120 0.000000120 - 2.095457432 Hartree
62 RY(1)Cl4 121 0.002009160 - 0.655348507 Hartree
63 RY(2)Cl4 122 0.001930129 - 0.665196156 Hartree
64 RY(3)Cl4 123 0.000514749 - 0.538507413 Hartree
65 RY(4)Cl4 124 0.000023238 - 0.897917605 Hartree
66 RY(5)Cl4 125 0.000021901 - 0.868038328 Hartree
67 RY(6)Cl4 126 0.000008951 - 0.892402513 Hartree
68 RY(7)Cl4 127 0.000001794 - 0.825315024 Hartree
69 RY(8)Cl4 128 0.000000280 - 0.741282546 Hartree
70 RY(9)Cl4 129 0.000000070 - 3.554697775 Hartree
71 RY(10)Cl4 130 0.000000629 - 1.600806176 Hartree
72 RY(1)H5 131 0.001968147 - 0.616862085 Hartree
73 RY(1)H6 132 0.001968147 - 0.616862085 Hartree
74 RY(1)H7 133 0.001800543 - 0.651711606 Hartree
75 RY(1)H8 134 0.001800543 - 0.651711606 Hartree
76 RY(1)H9 135 0.000669351 - 0.644569193 Hartree
77 RY(1)H10 136 0.001026398 - 0.653905128 Hartree
78 RY(1)H11 137 0.001026398 - 0.653905128 Hartree

Quote

ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905