WebMO Job Summary

556435: C3H7O(+1) protonated acetone, 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 C3H7O(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -193.479333028 Hartree
Dipole Moment 1.6105 Debye
Server batch (569498)
CPU time 50.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.7686692 0.32584773030
b 8.3103748 0.27720426509
c 4.7527366 0.15853422837

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.47934 Ha
2 - 2 - -10.56765 Ha
3 - 2 - -10.41861 Ha
4 - 2 - -10.40518 Ha
5 - 2 - -1.37008 Ha
6 - 2 - -1.03241 Ha
7 - 2 - -0.95065 Ha
8 - 2 - -0.87495 Ha
9 - 2 - -0.74779 Ha
10 - 2 - -0.71119 Ha
11 - 2 - -0.7078 Ha
12 - 2 - -0.63088 Ha
13 - 2 - -0.62068 Ha
14 - 2 - -0.61098 Ha
15 - 2 - -0.60824 Ha
16 - 2 - -0.59685 Ha
17 - 0 - -0.29833 Ha
18 - 0 - -0.1581 Ha
19 - 0 - -0.08458 Ha
20 - 0 - -0.07192 Ha
21 - 0 - -0.04295 Ha
22 - 0 - -0.03765 Ha
23 - 0 - -0.02797 Ha
24 - 0 - -0.00454 Ha
25 - 0 - -0.00237 Ha
26 - 0 - 0.06317 Ha
27 - 0 - 0.12571 Ha
28 - 0 - 0.28277 Ha
29 - 0 - 0.30639 Ha
30 - 0 - 0.33361 Ha
31 - 0 - 0.34501 Ha
32 - 0 - 0.36299 Ha
33 - 0 - 0.40816 Ha
34 - 0 - 0.46058 Ha
35 - 0 - 0.48468 Ha
36 - 0 - 0.52403 Ha
37 - 0 - 0.5428 Ha
38 - 0 - 0.59595 Ha
39 - 0 - 0.63917 Ha
40 - 0 - 0.66163 Ha
41 - 0 - 0.69109 Ha
42 - 0 - 0.7021 Ha
43 - 0 - 0.72007 Ha
44 - 0 - 0.72311 Ha
45 - 0 - 0.75017 Ha
46 - 0 - 0.77347 Ha
47 - 0 - 0.9091 Ha
48 - 0 - 1.11886 Ha
49 - 0 - 1.1324 Ha
50 - 0 - 1.13833 Ha
51 - 0 - 1.18309 Ha
52 - 0 - 1.27664 Ha
53 - 0 - 1.46035 Ha
54 - 0 - 1.5315 Ha
55 - 0 - 1.54438 Ha
56 - 0 - 1.60553 Ha
57 - 0 - 1.69283 Ha
58 - 0 - 1.72329 Ha
59 - 0 - 1.84542 Ha
60 - 0 - 1.88609 Ha
61 - 0 - 1.92226 Ha
62 - 0 - 2.00072 Ha
63 - 0 - 2.06726 Ha
64 - 0 - 2.12096 Ha
65 - 0 - 2.17302 Ha
66 - 0 - 2.24085 Ha
67 - 0 - 2.2566 Ha
68 - 0 - 2.47598 Ha
69 - 0 - 2.63417 Ha
70 - 0 - 2.65775 Ha
71 - 0 - 3.63449 Ha
72 - 0 - 3.8422 Ha
73 - 0 - 4.03892 Ha
74 - 0 - 4.2116 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.80453  
2 C 0.71436  
3 O -0.54613  
4 H 0.54836  
5 C -0.78822  
6 H 0.30809  
7 H 0.32696  
8 H 0.30685  
9 H 0.28587  
10 H 0.33041  
11 H 0.31800  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994213 - -10.418578214 Hartree
2 C1 Val(2s) 1.141432393 - -0.440732973 Hartree
3 C1 Ryd(3s) 0.000422736 - 1.068681894 Hartree
4 C1 Ryd(4s) 0.000020289 - 3.996423773 Hartree
5 C1 Val(2p) 1.131919762 - -0.308273197 Hartree
6 C1 Ryd(3p) 0.001766310 - 0.381941945 Hartree
7 C1 Val(2p) 1.239963895 - -0.326662299 Hartree
8 C1 Ryd(3p) 0.003217190 - 0.406448429 Hartree
9 C1 Val(2p) 1.281397070 - -0.337261986 Hartree
10 C1 Ryd(3p) 0.000174792 - 0.408514671 Hartree
11 C1 Ryd(3d) 0.001292673 - 1.971436743 Hartree
12 C1 Ryd(3d) 0.000271718 - 1.587843983 Hartree
13 C1 Ryd(3d) 0.000965463 - 1.855472649 Hartree
14 C1 Ryd(3d) 0.000420881 - 1.782639447 Hartree
15 C1 Ryd(3d) 0.001275393 - 1.855409836 Hartree
16 C2 Cor(1s) 1.999995812 - -10.567616443 Hartree
17 C2 Val(2s) 0.909456402 - -0.408265431 Hartree
18 C2 Ryd(3s) 0.002416397 - 0.737773378 Hartree
19 C2 Ryd(4s) 0.000213452 - 3.829847396 Hartree
20 C2 Val(2p) 1.066157277 - -0.293625495 Hartree
21 C2 Ryd(3p) 0.002663602 - 0.573956147 Hartree
22 C2 Val(2p) 0.736609820 - -0.235870544 Hartree
23 C2 Ryd(3p) 0.008435191 - 0.483933384 Hartree
24 C2 Val(2p) 0.551828461 - -0.374191208 Hartree
25 C2 Ryd(3p) 0.000398552 - 0.367787427 Hartree
26 C2 Ryd(3d) 0.001822343 - 2.156524898 Hartree
27 C2 Ryd(3d) 0.000638760 - 1.622700578 Hartree
28 C2 Ryd(3d) 0.002194610 - 1.762797684 Hartree
29 C2 Ryd(3d) 0.002294585 - 2.124581844 Hartree
30 C2 Ryd(3d) 0.000511498 - 1.965469376 Hartree
31 O3 Cor(1s) 1.999997586 - -19.479294387 Hartree
32 O3 Val(2s) 1.647624405 - -1.010873402 Hartree
33 O3 Ryd(3s) 0.000310123 - 1.595104521 Hartree
34 O3 Ryd(4s) 0.000097269 - 3.349064078 Hartree
35 O3 Val(2p) 1.698108789 - -0.599692753 Hartree
36 O3 Ryd(3p) 0.002436528 - 1.071843885 Hartree
37 O3 Val(2p) 1.550112706 - -0.599970858 Hartree
38 O3 Ryd(3p) 0.001497953 - 0.846816069 Hartree
39 O3 Val(2p) 1.632983324 - -0.586283315 Hartree
40 O3 Ryd(3p) 0.000279240 - 0.700243867 Hartree
41 O3 Ryd(3d) 0.002290168 - 1.845800942 Hartree
42 O3 Ryd(3d) 0.001062049 - 1.458718691 Hartree
43 O3 Ryd(3d) 0.002564540 - 1.654819015 Hartree
44 O3 Ryd(3d) 0.004496604 - 2.204301487 Hartree
45 O3 Ryd(3d) 0.002270058 - 1.843021440 Hartree
46 H4 Val(1s) 0.450247120 - -0.094754994 Hartree
47 H4 Ryd(2s) 0.001397201 - 0.439181925 Hartree
48 C5 Cor(1s) 1.999994146 - -10.405149215 Hartree
49 C5 Val(2s) 1.139792902 - -0.426427769 Hartree
50 C5 Ryd(3s) 0.000527667 - 1.059029462 Hartree
51 C5 Ryd(4s) 0.000021689 - 4.019589005 Hartree
52 C5 Val(2p) 1.100722024 - -0.293574309 Hartree
53 C5 Ryd(3p) 0.002034000 - 0.366776894 Hartree
54 C5 Val(2p) 1.266881292 - -0.312067539 Hartree
55 C5 Ryd(3p) 0.003555281 - 0.443959265 Hartree
56 C5 Val(2p) 1.270110414 - -0.323093676 Hartree
57 C5 Ryd(3p) 0.000340628 - 0.420372210 Hartree
58 C5 Ryd(3d) 0.000998997 - 1.953981326 Hartree
59 C5 Ryd(3d) 0.000179754 - 1.612753229 Hartree
60 C5 Ryd(3d) 0.001035174 - 1.848986210 Hartree
61 C5 Ryd(3d) 0.000709259 - 1.827784513 Hartree
62 C5 Ryd(3d) 0.001319888 - 1.878995171 Hartree
63 H6 Val(1s) 0.691201697 - -0.068827500 Hartree
64 H6 Ryd(2s) 0.000710778 - 0.465054707 Hartree
65 H7 Val(1s) 0.672755702 - -0.099988983 Hartree
66 H7 Ryd(2s) 0.000288589 - 0.472782829 Hartree
67 H8 Val(1s) 0.692863230 - -0.087499796 Hartree
68 H8 Ryd(2s) 0.000291415 - 0.467224372 Hartree
69 H9 Val(1s) 0.713555620 - -0.104777770 Hartree
70 H9 Ryd(2s) 0.000571365 - 0.456850322 Hartree
71 H10 Val(1s) 0.669292195 - -0.105627184 Hartree
72 H10 Ryd(2s) 0.000300954 - 0.460708994 Hartree
73 H11 Val(1s) 0.681644837 - -0.092487018 Hartree
74 H11 Ryd(2s) 0.000353299 - 0.457103043 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994213 - -10.418578214 Hartree
2 CR(1)C2 s(100.00%) 1.999995812 - -10.567616443 Hartree
3 CR(1)O3 s(100.00%) 1.999997586 - -19.479294387 Hartree
4 CR(1)C5 s(100.00%) 1.999994146 - -10.405149215 Hartree
5 LP(1)O3 s(38.47%)p1.60(61.42%)d0.00(0.12%) 1.974842420 - -0.758146837 Hartree
6 BD(1)C1(C2) 1s(26.67%)p2.75(73.24%)d0.00(0.09%) 0.978845472 - -0.308601049 Hartree
7 BD(1)C2(C1) 2s(37.58%)p1.66(62.36%)d0.00(0.05%) 1.036716679 - -0.347326998 Hartree
8 BD(1)C1(H9) 1s(25.65%)p2.89(74.27%)d0.00(0.08%) 1.272709819 - -0.359193793 Hartree
9 BD(1)H9(C1) 9s(100.00%) 0.713555394 - -0.104450210 Hartree
10 BD(1)C1(H10) 1s(23.05%)p3.34(76.87%)d0.00(0.08%) 1.267678144 - -0.364651624 Hartree
11 BD(1)H10(C1) 10s(100.00%) 0.669292171 - -0.105515837 Hartree
12 BD(1)C1(H11) 1s(24.63%)p3.06(75.29%)d0.00(0.08%) 1.282125411 - -0.360033827 Hartree
13 BD(1)H11(C1) 11s(100.00%) 0.681644681 - -0.092206120 Hartree
14 BD(1)C2(O3) 2s(25.72%)p2.88(74.05%)d0.01(0.23%) 0.641341663 - -0.231157379 Hartree
15 BD(1)O3(C2) 3s(39.85%)p1.50(59.93%)d0.01(0.22%) 1.382611891 - -0.738263379 Hartree
16 BD(2)C2(O3) 2s(0.00%)p1.00(99.55%)d0.00(0.45%) 0.551192379 - -0.367368863 Hartree
17 BD(2)O3(C2) 3s(0.00%)p1.00(99.78%)d0.00(0.22%) 1.636382801 - -0.587955363 Hartree
18 BD(1)C2(C5) 2s(36.68%)p1.72(63.27%)d0.00(0.05%) 1.039892074 - -0.338739641 Hartree
19 BD(1)C5(C2) 5s(26.58%)p2.76(73.33%)d0.00(0.09%) 0.962265668 - -0.292525645 Hartree
20 BD(1)O3(H4) 3s(21.61%)p3.62(78.16%)d0.01(0.23%) 1.549142393 - -0.713682426 Hartree
21 BD(1)H4(O3) 4s(100.00%) 0.450219131 - -0.089506133 Hartree
22 BD(1)C5(H6) 5s(26.10%)p2.83(73.82%)d0.00(0.07%) 1.292868501 - -0.343994428 Hartree
23 BD(1)H6(C5) 6s(100.00%) 0.691201082 - -0.068267705 Hartree
24 BD(1)C5(H7) 5s(22.74%)p3.39(77.17%)d0.00(0.09%) 1.257776284 - -0.351396368 Hartree
25 BD(1)H7(C5) 7s(100.00%) 0.672755696 - -0.099933234 Hartree
26 BD(1)C5(H8) 5s(24.59%)p3.06(75.33%)d0.00(0.08%) 1.271477919 - -0.345560607 Hartree
27 BD(1)H8(C5) 8s(100.00%) 0.692863225 - -0.087452683 Hartree
28 RY(1)C1 s(0.80%)p99.99(97.03%)d2.71(2.17%) 0.002663359 - 0.504554454 Hartree
29 RY(2)C1 s(44.36%)p1.05(46.39%)d0.21(9.25%) 0.000227849 - 0.862747107 Hartree
30 RY(3)C1 s(5.02%)p6.43(32.33%)d12.47(62.65%) 0.000131714 - 1.392472505 Hartree
31 RY(4)C1 s(8.72%)p0.80(6.99%)d9.67(84.29%) 0.000102711 - 1.737184493 Hartree
32 RY(5)C1 s(32.26%)p1.26(40.75%)d0.84(26.99%) 0.000034749 - 1.243279762 Hartree
33 RY(6)C1 s(16.01%)p0.44(7.06%)d4.81(76.93%) 0.000013961 - 1.629466884 Hartree
34 RY(7)C1 s(43.34%)p0.37(15.88%)d0.94(40.78%) 0.000003754 - 2.470782760 Hartree
35 RY(8)C1 s(8.14%)p2.79(22.69%)d8.50(69.18%) 0.000003516 - 1.519990890 Hartree
36 RY(9)C1 s(31.05%)p0.79(24.53%)d1.43(44.42%) 0.000000096 - 2.115724956 Hartree
37 RY(10)C1 s(10.30%)p0.65(6.68%)d8.06(83.02%) 0.000000011 - 1.818159399 Hartree
38 RY(1)C2 s(12.03%)p7.14(85.86%)d0.18(2.11%) 0.008612530 - 0.534173172 Hartree
39 RY(2)C2 s(0.00%)p1.00(20.15%)d3.96(79.85%) 0.002784863 - 1.479396761 Hartree
40 RY(3)C2 s(8.10%)p4.89(39.57%)d6.46(52.33%) 0.001909537 - 1.451700999 Hartree
41 RY(4)C2 s(5.44%)p2.88(15.65%)d14.52(78.91%) 0.001247330 - 1.828086293 Hartree
42 RY(5)C2 s(0.65%)p63.15(40.93%)d90.12(58.42%) 0.000977685 - 1.462258313 Hartree
43 RY(6)C2 s(2.52%)p0.18(0.46%)d38.46(97.01%) 0.000645768 - 1.617927279 Hartree
44 RY(7)C2 s(81.69%)p0.13(10.49%)d0.10(7.82%) 0.000313419 - 1.811704501 Hartree
45 RY(8)C2 s(73.74%)p0.26(18.84%)d0.10(7.41%) 0.000006614 - 2.516546480 Hartree
46 RY(9)C2 s(14.87%)p4.51(67.12%)d1.21(18.01%) 0.000000004 - 1.013795586 Hartree
47 RY(10)C2 s(0.98%)p1.72(1.68%)d99.46(97.34%) 0.000000404 - 1.882422930 Hartree
48 RY(1)O3 s(4.34%)p20.78(90.12%)d1.28(5.55%) 0.002591887 - 0.977637612 Hartree
49 RY(2)O3 s(0.11%)p99.99(90.17%)d86.01(9.72%) 0.000314663 - 0.744547188 Hartree
50 RY(3)O3 s(40.60%)p0.64(25.89%)d0.83(33.51%) 0.000114489 - 1.487792056 Hartree
51 RY(4)O3 s(41.61%)p0.99(41.28%)d0.41(17.11%) 0.000083545 - 1.279053517 Hartree
52 RY(5)O3 s(9.82%)p1.11(10.89%)d8.07(79.29%) 0.000027338 - 1.879318889 Hartree
53 RY(6)O3 s(0.93%)p1.13(1.06%)d99.99(98.01%) 0.000017371 - 1.712782903 Hartree
54 RY(7)O3 s(43.42%)p0.19(8.26%)d1.11(48.33%) 0.000004500 - 2.163969875 Hartree
55 RY(8)O3 s(49.14%)p0.06(3.15%)d0.97(47.71%) 0.000000293 - 2.534986731 Hartree
56 RY(9)O3 s(0.00%)p1.00(8.95%)d10.17(91.05%) 0.000000003 - 1.619038348 Hartree
57 RY(10)O3 s(10.10%)p2.08(20.96%)d6.83(68.95%) 0.000000162 - 2.171834553 Hartree
58 RY(1)H4 s(100.00%) 0.001425189 - 0.433933064 Hartree
59 RY(1)C5 s(0.55%)p99.99(97.30%)d3.91(2.15%) 0.003040073 - 0.517027855 Hartree
60 RY(2)C5 s(34.72%)p1.61(55.79%)d0.27(9.49%) 0.000341650 - 0.800622841 Hartree
61 RY(3)C5 s(1.52%)p45.72(69.40%)d19.17(29.09%) 0.000310852 - 0.906399608 Hartree
62 RY(4)C5 s(24.58%)p1.19(29.34%)d1.87(46.08%) 0.000106084 - 1.362207372 Hartree
63 RY(5)C5 s(23.74%)p0.36(8.52%)d2.85(67.74%) 0.000021574 - 1.882530351 Hartree
64 RY(6)C5 s(17.73%)p0.23(4.03%)d4.41(78.24%) 0.000011731 - 1.796777292 Hartree
65 RY(7)C5 s(6.42%)p0.79(5.04%)d13.79(88.54%) 0.000007938 - 1.813905096 Hartree
66 RY(8)C5 s(11.26%)p1.26(14.19%)d6.62(74.55%) 0.000000625 - 1.709210249 Hartree
67 RY(9)C5 s(41.34%)p0.34(13.97%)d1.08(44.69%) 0.000000064 - 2.399037129 Hartree
68 RY(10)C5 s(38.12%)p0.07(2.78%)d1.55(59.10%) 0.000000006 - 2.222823248 Hartree
69 RY(1)H6 s(100.00%) 0.000711393 - 0.464494912 Hartree
70 RY(1)H7 s(100.00%) 0.000288595 - 0.472727079 Hartree
71 RY(1)H8 s(100.00%) 0.000291419 - 0.467177260 Hartree
72 RY(1)H9 s(100.00%) 0.000571591 - 0.456522762 Hartree
73 RY(1)H10 s(100.00%) 0.000300978 - 0.460597648 Hartree
74 RY(1)H11 s(100.00%) 0.000353455 - 0.456822145 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 168 1.999994213 - -10.418578214 Hartree
2 CR(1)C2 169 1.999995812 - -10.567616443 Hartree
3 CR(1)O3 170 1.999997586 - -19.479294387 Hartree
4 CR(1)C5 171 1.999994146 - -10.405149215 Hartree
5 LP(1)O3 172 1.974842420 - -0.758146837 Hartree
6 BD(1)C1-C2 173, 174 1.992724856 - -0.838995824 Hartree
7 BD(1)C1-H9 175, 176 1.981744429 - -0.703577578 Hartree
8 BD(1)C1-H10 177, 178 1.932812839 - -0.693677285 Hartree
9 BD(1)C1-H11 179, 180 1.959184476 - -0.695294332 Hartree
10 BD(1)C2-O3 181, 182 1.997037716 - -1.163052769 Hartree
11 BD(2)C2-O3 183, 184 1.992350493 - -0.670440045 Hartree
12 BD(1)C2-C5 185, 186 1.982929719 - -0.826883950 Hartree
13 BD(1)O3-H4 187, 188 1.986239931 - -0.960898688 Hartree
14 BD(1)C5-H6 189, 190 1.979990703 - -0.682945693 Hartree
15 BD(1)C5-H7 191, 192 1.926553581 - -0.681623203 Hartree
16 BD(1)C5-H8 193, 194 1.960443407 - -0.685271539 Hartree
17 BD*(1)C1-C2 0.022837295 - 0.183067777 Hartree
18 BD*(1)C1-H9 0.004520785 - 0.239933574 Hartree
19 BD*(1)C1-H10 0.004157476 - 0.223509823 Hartree
20 BD*(1)C1-H11 0.004585616 - 0.243054385 Hartree
21 BD*(1)C2-O3 0.026915837 - 0.193632011 Hartree
22 BD*(2)C2-O3 0.195224687 - -0.284884180 Hartree
23 BD*(1)C2-C5 0.019228024 - 0.195618664 Hartree
24 BD*(1)O3-H4 0.013121594 - 0.157710129 Hartree
25 BD*(1)C5-H6 0.004078880 - 0.270683560 Hartree
26 BD*(1)C5-H7 0.003978399 - 0.230293602 Hartree
27 BD*(1)C5-H8 0.003897737 - 0.252258249 Hartree
28 RY(1)C1 195 0.002663359 - 0.504554454 Hartree
29 RY(2)C1 196 0.000227849 - 0.862747107 Hartree
30 RY(3)C1 197 0.000131714 - 1.392472505 Hartree
31 RY(4)C1 198 0.000102711 - 1.737184493 Hartree
32 RY(5)C1 199 0.000034749 - 1.243279762 Hartree
33 RY(6)C1 200 0.000013961 - 1.629466884 Hartree
34 RY(7)C1 201 0.000003754 - 2.470782760 Hartree
35 RY(8)C1 202 0.000003516 - 1.519990890 Hartree
36 RY(9)C1 203 0.000000096 - 2.115724956 Hartree
37 RY(10)C1 204 0.000000011 - 1.818159399 Hartree
38 RY(1)C2 205 0.008612530 - 0.534173172 Hartree
39 RY(2)C2 206 0.002784863 - 1.479396761 Hartree
40 RY(3)C2 207 0.001909537 - 1.451700999 Hartree
41 RY(4)C2 208 0.001247330 - 1.828086293 Hartree
42 RY(5)C2 209 0.000977685 - 1.462258313 Hartree
43 RY(6)C2 210 0.000645768 - 1.617927279 Hartree
44 RY(7)C2 211 0.000313419 - 1.811704501 Hartree
45 RY(8)C2 212 0.000006614 - 2.516546480 Hartree
46 RY(9)C2 213 0.000000004 - 1.013795586 Hartree
47 RY(10)C2 214 0.000000404 - 1.882422930 Hartree
48 RY(1)O3 215 0.002591887 - 0.977637612 Hartree
49 RY(2)O3 216 0.000314663 - 0.744547188 Hartree
50 RY(3)O3 217 0.000114489 - 1.487792056 Hartree
51 RY(4)O3 218 0.000083545 - 1.279053517 Hartree
52 RY(5)O3 219 0.000027338 - 1.879318889 Hartree
53 RY(6)O3 220 0.000017371 - 1.712782903 Hartree
54 RY(7)O3 221 0.000004500 - 2.163969875 Hartree
55 RY(8)O3 222 0.000000293 - 2.534986731 Hartree
56 RY(9)O3 223 0.000000003 - 1.619038348 Hartree
57 RY(10)O3 224 0.000000162 - 2.171834553 Hartree
58 RY(1)H4 225 0.001425189 - 0.433933064 Hartree
59 RY(1)C5 226 0.003040073 - 0.517027855 Hartree
60 RY(2)C5 227 0.000341650 - 0.800622841 Hartree
61 RY(3)C5 228 0.000310852 - 0.906399608 Hartree
62 RY(4)C5 229 0.000106084 - 1.362207372 Hartree
63 RY(5)C5 230 0.000021574 - 1.882530351 Hartree
64 RY(6)C5 231 0.000011731 - 1.796777292 Hartree
65 RY(7)C5 232 0.000007938 - 1.813905096 Hartree
66 RY(8)C5 233 0.000000625 - 1.709210249 Hartree
67 RY(9)C5 234 0.000000064 - 2.399037129 Hartree
68 RY(10)C5 235 0.000000006 - 2.222823248 Hartree
69 RY(1)H6 236 0.000711393 - 0.464494912 Hartree
70 RY(1)H7 237 0.000288595 - 0.472727079 Hartree
71 RY(1)H8 238 0.000291419 - 0.467177260 Hartree
72 RY(1)H9 239 0.000571591 - 0.456522762 Hartree
73 RY(1)H10 240 0.000300978 - 0.460597648 Hartree
74 RY(1)H11 241 0.000353455 - 0.456822145 Hartree

Quote

You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi