WebMO Job Summary

515596: C8H7O2(-1), 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 C8H7O2(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -459.57116579 Hartree
Dipole Moment 10.4993 Debye
Server batch (528636)
CPU time 246 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.8240078 0.12755517018
b 0.7918975 0.02641485731
c 0.6587308 0.02197289433

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -18.87911 Ha
2 - 2 - -18.87905 Ha
3 - 2 - -10.07883 Ha
4 - 2 - -10.06977 Ha
5 - 2 - -10.06278 Ha
6 - 2 - -10.04973 Ha
7 - 2 - -10.04929 Ha
8 - 2 - -10.03408 Ha
9 - 2 - -10.03363 Ha
10 - 2 - -10.02179 Ha
11 - 2 - -0.81058 Ha
12 - 2 - -0.72627 Ha
13 - 2 - -0.70984 Ha
14 - 2 - -0.63375 Ha
15 - 2 - -0.59614 Ha
16 - 2 - -0.55386 Ha
17 - 2 - -0.45778 Ha
18 - 2 - -0.44185 Ha
19 - 2 - -0.37381 Ha
20 - 2 - -0.32255 Ha
21 - 2 - -0.32001 Ha
22 - 2 - -0.30883 Ha
23 - 2 - -0.2851 Ha
24 - 2 - -0.27252 Ha
25 - 2 - -0.26502 Ha
26 - 2 - -0.24153 Ha
27 - 2 - -0.22018 Ha
28 - 2 - -0.19973 Ha
29 - 2 - -0.19677 Ha
30 - 2 - -0.17889 Ha
31 - 2 - -0.17571 Ha
32 - 2 - -0.1063 Ha
33 - 2 - -0.08746 Ha
34 - 2 - -0.03769 Ha
35 - 2 - -0.03242 Ha
36 - 2 - -0.02413 Ha
37 - 0 - 0.13594 Ha
38 - 0 - 0.14473 Ha
39 - 0 - 0.20981 Ha
40 - 0 - 0.23955 Ha
41 - 0 - 0.24998 Ha
42 - 0 - 0.25598 Ha
43 - 0 - 0.2854 Ha
44 - 0 - 0.29304 Ha
45 - 0 - 0.32368 Ha
46 - 0 - 0.34446 Ha
47 - 0 - 0.35253 Ha
48 - 0 - 0.3547 Ha
49 - 0 - 0.42561 Ha
50 - 0 - 0.4637 Ha
51 - 0 - 0.46582 Ha
52 - 0 - 0.47666 Ha
53 - 0 - 0.50023 Ha
54 - 0 - 0.55034 Ha
55 - 0 - 0.56655 Ha
56 - 0 - 0.63411 Ha
57 - 0 - 0.64172 Ha
58 - 0 - 0.65009 Ha
59 - 0 - 0.68748 Ha
60 - 0 - 0.70675 Ha
61 - 0 - 0.71794 Ha
62 - 0 - 0.72318 Ha
63 - 0 - 0.73671 Ha
64 - 0 - 0.73792 Ha
65 - 0 - 0.75895 Ha
66 - 0 - 0.76739 Ha
67 - 0 - 0.79738 Ha
68 - 0 - 0.80483 Ha
69 - 0 - 0.81781 Ha
70 - 0 - 0.84038 Ha
71 - 0 - 0.85521 Ha
72 - 0 - 0.86662 Ha
73 - 0 - 0.87391 Ha
74 - 0 - 0.88645 Ha
75 - 0 - 0.93869 Ha
76 - 0 - 0.93986 Ha
77 - 0 - 0.96138 Ha
78 - 0 - 0.9733 Ha
79 - 0 - 0.98404 Ha
80 - 0 - 0.99983 Ha
81 - 0 - 1.00443 Ha
82 - 0 - 1.0167 Ha
83 - 0 - 1.05071 Ha
84 - 0 - 1.06745 Ha
85 - 0 - 1.10289 Ha
86 - 0 - 1.1298 Ha
87 - 0 - 1.13896 Ha
88 - 0 - 1.14562 Ha
89 - 0 - 1.18779 Ha
90 - 0 - 1.23271 Ha
91 - 0 - 1.25357 Ha
92 - 0 - 1.2824 Ha
93 - 0 - 1.28959 Ha
94 - 0 - 1.30608 Ha
95 - 0 - 1.32651 Ha
96 - 0 - 1.38817 Ha
97 - 0 - 1.40513 Ha
98 - 0 - 1.46074 Ha
99 - 0 - 1.47614 Ha
100 - 0 - 1.50549 Ha
101 - 0 - 1.53645 Ha
102 - 0 - 1.54387 Ha
103 - 0 - 1.59981 Ha
104 - 0 - 1.60135 Ha
105 - 0 - 1.62043 Ha
106 - 0 - 1.62619 Ha
107 - 0 - 1.65994 Ha
108 - 0 - 1.68481 Ha
109 - 0 - 1.74883 Ha
110 - 0 - 1.87877 Ha
111 - 0 - 1.93016 Ha
112 - 0 - 1.93316 Ha
113 - 0 - 1.94749 Ha
114 - 0 - 1.96473 Ha
115 - 0 - 2.00087 Ha
116 - 0 - 2.01716 Ha
117 - 0 - 2.02669 Ha
118 - 0 - 2.05131 Ha
119 - 0 - 2.06167 Ha
120 - 0 - 2.1011 Ha
121 - 0 - 2.12622 Ha
122 - 0 - 2.15082 Ha
123 - 0 - 2.15593 Ha
124 - 0 - 2.17387 Ha
125 - 0 - 2.18745 Ha
126 - 0 - 2.25368 Ha
127 - 0 - 2.26593 Ha
128 - 0 - 2.28228 Ha
129 - 0 - 2.29207 Ha
130 - 0 - 2.30958 Ha
131 - 0 - 2.33583 Ha
132 - 0 - 2.40479 Ha
133 - 0 - 2.42496 Ha
134 - 0 - 2.44715 Ha
135 - 0 - 2.45934 Ha
136 - 0 - 2.47628 Ha
137 - 0 - 2.52153 Ha
138 - 0 - 2.5446 Ha
139 - 0 - 2.69415 Ha
140 - 0 - 2.70008 Ha
141 - 0 - 2.75719 Ha
142 - 0 - 2.78957 Ha
143 - 0 - 2.81004 Ha
144 - 0 - 2.87715 Ha
145 - 0 - 2.92425 Ha
146 - 0 - 2.95582 Ha
147 - 0 - 2.96665 Ha
148 - 0 - 3.03441 Ha
149 - 0 - 3.07407 Ha
150 - 0 - 3.13285 Ha
151 - 0 - 3.16135 Ha
152 - 0 - 3.32568 Ha
153 - 0 - 3.33827 Ha
154 - 0 - 3.57576 Ha
155 - 0 - 4.1004 Ha
156 - 0 - 4.22545 Ha
157 - 0 - 4.25949 Ha
158 - 0 - 4.27485 Ha
159 - 0 - 4.35282 Ha
160 - 0 - 4.46952 Ha
161 - 0 - 4.50292 Ha
162 - 0 - 4.64304 Ha
163 - 0 - 4.65328 Ha
164 - 0 - 4.87268 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.68090  
2 C -0.06704  
3 C -0.25569  
4 C -0.21722  
5 C -0.12160  
6 C -0.21874  
7 C -0.25541  
8 H 0.20756  
9 H 0.24689  
10 C 0.76850  
11 O -0.76751  
12 O -0.76740  
13 H 0.24699  
14 H 0.20763  
15 H 0.22371  
16 H 0.22545  
17 H 0.22479  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994505 - -10.078791663 Hartree
2 C1 Val(2s) 1.099502852 - -0.074759756 Hartree
3 C1 Ryd(3s) 0.000121212 - 1.463548643 Hartree
4 C1 Ryd(4s) 0.000019495 - 4.282620392 Hartree
5 C1 Val(2p) 1.107542977 - 0.051921008 Hartree
6 C1 Ryd(3p) 0.000507081 - 0.624537027 Hartree
7 C1 Val(2p) 1.235967125 - 0.020588968 Hartree
8 C1 Ryd(3p) 0.002441085 - 0.776143018 Hartree
9 C1 Val(2p) 1.230459689 - 0.020591370 Hartree
10 C1 Ryd(3p) 0.000123817 - 0.746869421 Hartree
11 C1 Ryd(3d) 0.000706879 - 2.197515734 Hartree
12 C1 Ryd(3d) 0.000903597 - 2.036311023 Hartree
13 C1 Ryd(3d) 0.000872601 - 2.134871155 Hartree
14 C1 Ryd(3d) 0.000865607 - 2.297460587 Hartree
15 C1 Ryd(3d) 0.000875583 - 2.197151853 Hartree
16 C2 Cor(1s) 1.999996627 - -10.062742271 Hartree
17 C2 Val(2s) 0.886202445 - 0.069886001 Hartree
18 C2 Ryd(3s) 0.000310627 - 1.185984891 Hartree
19 C2 Ryd(4s) 0.000068627 - 4.397621828 Hartree
20 C2 Val(2p) 1.041503960 - 0.123247268 Hartree
21 C2 Ryd(3p) 0.003977891 - 1.318543638 Hartree
22 C2 Val(2p) 1.093871792 - 0.132477943 Hartree
23 C2 Ryd(3p) 0.003751787 - 1.029173078 Hartree
24 C2 Val(2p) 1.032204270 - 0.037828682 Hartree
25 C2 Ryd(3p) 0.002040500 - 0.820393347 Hartree
26 C2 Ryd(3d) 0.000831067 - 2.598724952 Hartree
27 C2 Ryd(3d) 0.000409042 - 2.042842341 Hartree
28 C2 Ryd(3d) 0.000613069 - 2.073904778 Hartree
29 C2 Ryd(3d) 0.000740508 - 2.532601006 Hartree
30 C2 Ryd(3d) 0.000516986 - 2.417046513 Hartree
31 C3 Cor(1s) 1.999996450 - -10.049259201 Hartree
32 C3 Val(2s) 0.953297288 - 0.058915929 Hartree
33 C3 Ryd(3s) 0.000482364 - 1.353346250 Hartree
34 C3 Ryd(4s) 0.000077693 - 4.225115885 Hartree
35 C3 Val(2p) 1.103722768 - 0.132626678 Hartree
36 C3 Ryd(3p) 0.003586843 - 0.979968856 Hartree
37 C3 Val(2p) 1.142214185 - 0.109859362 Hartree
38 C3 Ryd(3p) 0.004113808 - 1.159115757 Hartree
39 C3 Val(2p) 1.044069106 - 0.033876119 Hartree
40 C3 Ryd(3p) 0.000712445 - 0.762804697 Hartree
41 C3 Ryd(3d) 0.001060080 - 2.502662681 Hartree
42 C3 Ryd(3d) 0.000500537 - 2.054423436 Hartree
43 C3 Ryd(3d) 0.000334620 - 1.984010737 Hartree
44 C3 Ryd(3d) 0.000807559 - 2.545614273 Hartree
45 C3 Ryd(3d) 0.000710557 - 2.407542066 Hartree
46 C4 Cor(1s) 1.999996354 - -10.034055038 Hartree
47 C4 Val(2s) 0.964334631 - 0.073696499 Hartree
48 C4 Ryd(3s) 0.000660073 - 1.329497921 Hartree
49 C4 Ryd(4s) 0.000080872 - 4.287739572 Hartree
50 C4 Val(2p) 1.085396302 - 0.156766500 Hartree
51 C4 Ryd(3p) 0.004634472 - 1.077457247 Hartree
52 C4 Val(2p) 1.183299705 - 0.122555283 Hartree
53 C4 Ryd(3p) 0.005552915 - 1.151740034 Hartree
54 C4 Val(2p) 0.969056883 - 0.053814933 Hartree
55 C4 Ryd(3p) 0.000720528 - 0.779006971 Hartree
56 C4 Ryd(3d) 0.001012362 - 2.530755176 Hartree
57 C4 Ryd(3d) 0.000488212 - 2.062415266 Hartree
58 C4 Ryd(3d) 0.000373256 - 1.995748677 Hartree
59 C4 Ryd(3d) 0.000904041 - 2.559003541 Hartree
60 C4 Ryd(3d) 0.000705954 - 2.417158550 Hartree
61 C5 Cor(1s) 1.999996455 - -10.021774411 Hartree
62 C5 Val(2s) 0.959243398 - 0.088544360 Hartree
63 C5 Ryd(3s) 0.002032821 - 1.247808587 Hartree
64 C5 Ryd(4s) 0.000064788 - 4.442413915 Hartree
65 C5 Val(2p) 1.143987071 - 0.138943296 Hartree
66 C5 Ryd(3p) 0.006679746 - 1.457800831 Hartree
67 C5 Val(2p) 1.060965613 - 0.178757236 Hartree
68 C5 Ryd(3p) 0.007626322 - 1.264965326 Hartree
69 C5 Val(2p) 0.937469870 - 0.075271342 Hartree
70 C5 Ryd(3p) 0.000240722 - 0.868152303 Hartree
71 C5 Ryd(3d) 0.001052211 - 2.699023308 Hartree
72 C5 Ryd(3d) 0.000591470 - 2.057767872 Hartree
73 C5 Ryd(3d) 0.000457044 - 2.117388588 Hartree
74 C5 Ryd(3d) 0.000731577 - 2.582471685 Hartree
75 C5 Ryd(3d) 0.000461611 - 2.467710066 Hartree
76 C6 Cor(1s) 1.999996356 - -10.033600022 Hartree
77 C6 Val(2s) 0.963918073 - 0.074100010 Hartree
78 C6 Ryd(3s) 0.000646181 - 1.330045060 Hartree
79 C6 Ryd(4s) 0.000081146 - 4.284839392 Hartree
80 C6 Val(2p) 1.084790445 - 0.156829351 Hartree
81 C6 Ryd(3p) 0.004631102 - 1.076933557 Hartree
82 C6 Val(2p) 1.183686369 - 0.122863124 Hartree
83 C6 Ryd(3p) 0.005565412 - 1.152379928 Hartree
84 C6 Val(2p) 0.971206374 - 0.054005565 Hartree
85 C6 Ryd(3p) 0.000749429 - 0.779194296 Hartree
86 C6 Ryd(3d) 0.001009419 - 2.530869666 Hartree
87 C6 Ryd(3d) 0.000471517 - 2.061431448 Hartree
88 C6 Ryd(3d) 0.000377517 - 1.996852353 Hartree
89 C6 Ryd(3d) 0.000905153 - 2.558213874 Hartree
90 C6 Ryd(3d) 0.000706999 - 2.416302239 Hartree
91 C7 Cor(1s) 1.999996457 - -10.049704894 Hartree
92 C7 Val(2s) 0.953959809 - 0.058567097 Hartree
93 C7 Ryd(3s) 0.000458263 - 1.373810803 Hartree
94 C7 Ryd(4s) 0.000076944 - 4.204460753 Hartree
95 C7 Val(2p) 1.103649029 - 0.132376679 Hartree
96 C7 Ryd(3p) 0.003526806 - 0.978344841 Hartree
97 C7 Val(2p) 1.141463205 - 0.110328882 Hartree
98 C7 Ryd(3p) 0.004140487 - 1.158656023 Hartree
99 C7 Val(2p) 1.043979288 - 0.033827502 Hartree
100 C7 Ryd(3p) 0.000730565 - 0.759634699 Hartree
101 C7 Ryd(3d) 0.001064704 - 2.505607851 Hartree
102 C7 Ryd(3d) 0.000507492 - 2.053787318 Hartree
103 C7 Ryd(3d) 0.000340766 - 1.983167516 Hartree
104 C7 Ryd(3d) 0.000811606 - 2.540082831 Hartree
105 C7 Ryd(3d) 0.000708878 - 2.408060361 Hartree
106 H8 Val(1s) 0.791035897 - 0.214558575 Hartree
107 H8 Ryd(2s) 0.001402752 - 0.712864167 Hartree
108 H9 Val(1s) 0.750059939 - 0.272653364 Hartree
109 H9 Ryd(2s) 0.003052245 - 0.767122148 Hartree
110 C10 Cor(1s) 1.999996515 - -10.069746371 Hartree
111 C10 Val(2s) 0.750220587 - 0.156225125 Hartree
112 C10 Ryd(3s) 0.003887467 - 2.016683572 Hartree
113 C10 Ryd(4s) 0.000334557 - 2.982987886 Hartree
114 C10 Val(2p) 0.866002874 - 0.228459823 Hartree
115 C10 Ryd(3p) 0.011793550 - 0.899256874 Hartree
116 C10 Val(2p) 0.731029074 - 0.322351460 Hartree
117 C10 Ryd(3p) 0.027402877 - 1.067638623 Hartree
118 C10 Val(2p) 0.827006243 - 0.116104979 Hartree
119 C10 Ryd(3p) 0.002117724 - 0.797914161 Hartree
120 C10 Ryd(3d) 0.003443402 - 2.744331148 Hartree
121 C10 Ryd(3d) 0.000455827 - 2.149378429 Hartree
122 C10 Ryd(3d) 0.003606575 - 2.431982520 Hartree
123 C10 Ryd(3d) 0.003894587 - 2.844081371 Hartree
124 C10 Ryd(3d) 0.000307662 - 2.592374852 Hartree
125 O11 Cor(1s) 1.999998128 - -18.879056623 Hartree
126 O11 Val(2s) 1.724789714 - -0.435431744 Hartree
127 O11 Ryd(3s) 0.000501520 - 2.187536834 Hartree
128 O11 Ryd(4s) 0.000097531 - 3.738586180 Hartree
129 O11 Val(2p) 1.824711171 - -0.015388688 Hartree
130 O11 Ryd(3p) 0.000806011 - 1.473055838 Hartree
131 O11 Val(2p) 1.628356471 - -0.026174161 Hartree
132 O11 Ryd(3p) 0.000521863 - 1.573474831 Hartree
133 O11 Val(2p) 1.576622672 - -0.006708014 Hartree
134 O11 Ryd(3p) 0.000935218 - 1.250677874 Hartree
135 O11 Ryd(3d) 0.003021098 - 2.543897016 Hartree
136 O11 Ryd(3d) 0.000780039 - 2.090709191 Hartree
137 O11 Ryd(3d) 0.002356537 - 2.213247316 Hartree
138 O11 Ryd(3d) 0.003075337 - 2.491474905 Hartree
139 O11 Ryd(3d) 0.000934047 - 2.305746276 Hartree
140 O12 Cor(1s) 1.999998126 - -18.879000722 Hartree
141 O12 Val(2s) 1.724701129 - -0.435302356 Hartree
142 O12 Ryd(3s) 0.000500587 - 2.187708436 Hartree
143 O12 Ryd(4s) 0.000097287 - 3.739435614 Hartree
144 O12 Val(2p) 1.823937216 - -0.015345417 Hartree
145 O12 Ryd(3p) 0.000804913 - 1.473339481 Hartree
146 O12 Val(2p) 1.628942782 - -0.026104099 Hartree
147 O12 Ryd(3p) 0.000523502 - 1.573141627 Hartree
148 O12 Val(2p) 1.576788691 - -0.006646233 Hartree
149 O12 Ryd(3p) 0.000935976 - 1.250716248 Hartree
150 O12 Ryd(3d) 0.003026289 - 2.545410521 Hartree
151 O12 Ryd(3d) 0.000786042 - 2.091100365 Hartree
152 O12 Ryd(3d) 0.002352534 - 2.213019622 Hartree
153 O12 Ryd(3d) 0.003074232 - 2.490132198 Hartree
154 O12 Ryd(3d) 0.000934494 - 2.305612058 Hartree
155 H13 Val(1s) 0.749960997 - 0.272656423 Hartree
156 H13 Ryd(2s) 0.003049911 - 0.767187420 Hartree
157 H14 Val(1s) 0.790972190 - 0.214056529 Hartree
158 H14 Ryd(2s) 0.001400038 - 0.707048445 Hartree
159 H15 Val(1s) 0.775207564 - 0.190897983 Hartree
160 H15 Ryd(2s) 0.001084759 - 0.768397184 Hartree
161 H16 Val(1s) 0.773214073 - 0.187681567 Hartree
162 H16 Ryd(2s) 0.001339212 - 0.758476729 Hartree
163 H17 Val(1s) 0.773998736 - 0.189211509 Hartree
164 H17 Ryd(2s) 0.001208330 - 0.762394402 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994505 - -10.078791663 Hartree
2 CR(1)C2 s(100.00%) 1.999996627 - -10.062742271 Hartree
3 CR(1)C3 s(100.00%) 1.999996450 - -10.049259201 Hartree
4 CR(1)C4 s(100.00%) 1.999996354 - -10.034055038 Hartree
5 CR(1)C5 s(100.00%) 1.999996455 - -10.021774411 Hartree
6 CR(1)C6 s(100.00%) 1.999996356 - -10.033600022 Hartree
7 CR(1)C7 s(100.00%) 1.999996457 - -10.049704894 Hartree
8 CR(1)C10 s(100.00%) 1.999996515 - -10.069746371 Hartree
9 CR(1)O11 s(100.00%) 1.999998128 - -18.879056623 Hartree
10 CR(1)O12 s(100.00%) 1.999998126 - -18.879000722 Hartree
11 LP(1)O11 s(60.98%)p0.64(38.99%)d0.00(0.03%) 1.977625574 - -0.325734785 Hartree
12 LP(2)O11 s(0.08%)p99.99(99.78%)d1.77(0.14%) 1.877454985 - -0.013711861 Hartree
13 LP(3)O11 s(0.00%)p1.00(99.80%)d0.00(0.20%) 1.579727384 - -0.007441880 Hartree
14 LP(1)O12 s(60.97%)p0.64(39.00%)d0.00(0.03%) 1.977636593 - -0.325614054 Hartree
15 LP(2)O12 s(0.08%)p99.99(99.78%)d1.81(0.14%) 1.877218883 - -0.013620958 Hartree
16 BD(1)C1(C2) 1s(30.06%)p2.32(69.89%)d0.00(0.05%) 1.010763398 - 0.057900868 Hartree
17 BD(1)C2(C1) 2s(30.71%)p2.25(69.24%)d0.00(0.05%) 0.990558171 - 0.072605337 Hartree
18 BD(1)C1(H15) 1s(23.47%)p3.26(76.45%)d0.00(0.08%) 1.221775863 - -0.006861740 Hartree
19 BD(1)H15(C1) 15s(100.00%) 0.775207006 - 0.191388975 Hartree
20 BD(1)C1(H16) 1s(23.13%)p3.32(76.79%)d0.00(0.08%) 1.222592792 - -0.008964919 Hartree
21 BD(1)H16(C1) 16s(100.00%) 0.773210254 - 0.188973789 Hartree
22 BD(1)C1(H17) 1s(23.33%)p3.28(76.59%)d0.00(0.08%) 1.222373539 - -0.007963712 Hartree
23 BD(1)H17(C1) 17s(100.00%) 0.773997178 - 0.190036418 Hartree
24 BD(1)C2(C3) 2s(34.49%)p1.90(65.46%)d0.00(0.05%) 1.016291170 - 0.129717390 Hartree
25 BD(1)C3(C2) 3s(35.56%)p1.81(64.38%)d0.00(0.06%) 0.982144644 - 0.146903273 Hartree
26 BD(1)C2(C7) 2s(34.73%)p1.88(65.22%)d0.00(0.05%) 1.016616541 - 0.131509620 Hartree
27 BD(1)C7(C2) 7s(35.65%)p1.80(64.29%)d0.00(0.06%) 0.981634723 - 0.148254294 Hartree
28 BD(2)C2(C7) 2s(0.00%)p1.00(99.96%)d0.00(0.03%) 1.032419546 - 0.037173754 Hartree
29 BD(2)C7(C2) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.044292882 - 0.033533434 Hartree
30 BD(1)C3(C4) 3s(36.43%)p1.74(63.51%)d0.00(0.06%) 1.012714185 - 0.145848460 Hartree
31 BD(1)C4(C3) 4s(35.55%)p1.81(64.38%)d0.00(0.07%) 0.982824860 - 0.161837076 Hartree
32 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.044407438 - 0.033075886 Hartree
33 BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.969365842 - 0.054125621 Hartree
34 BD(1)C3(H14) 3s(27.94%)p2.58(71.98%)d0.00(0.08%) 1.208391275 - 0.025195576 Hartree
35 BD(1)H14(C3) 14s(100.00%) 0.790968095 - 0.215267804 Hartree
36 BD(1)C4(C5) 4s(35.36%)p1.83(64.58%)d0.00(0.07%) 1.002940218 - 0.164369991 Hartree
37 BD(1)C5(C4) 5s(34.29%)p1.91(65.65%)d0.00(0.06%) 0.995121216 - 0.169134809 Hartree
38 BD(1)C4(H13) 4s(29.03%)p2.44(70.90%)d0.00(0.07%) 1.251700213 - 0.043846069 Hartree
39 BD(1)H13(C4) 13s(100.00%) 0.749932720 - 0.276029568 Hartree
40 BD(1)C5(C6) 5s(34.39%)p1.91(65.55%)d0.00(0.06%) 0.995245295 - 0.170157508 Hartree
41 BD(1)C6(C5) 6s(35.43%)p1.82(64.51%)d0.00(0.07%) 1.002697251 - 0.165660154 Hartree
42 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.937648142 - 0.076294158 Hartree
43 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.971561165 - 0.053681972 Hartree
44 BD(1)C5(C10) 5s(31.34%)p2.19(68.63%)d0.00(0.04%) 1.178014846 - 0.078472258 Hartree
45 BD(1)C10(C5) 10s(32.41%)p2.08(67.51%)d0.00(0.08%) 0.917442916 - 0.159652041 Hartree
46 BD(1)C6(C7) 6s(35.48%)p1.82(64.46%)d0.00(0.07%) 0.982613050 - 0.161102883 Hartree
47 BD(1)C7(C6) 7s(36.32%)p1.75(63.62%)d0.00(0.06%) 1.013064109 - 0.144637306 Hartree
48 BD(1)C6(H9) 6s(29.04%)p2.44(70.89%)d0.00(0.07%) 1.251519379 - 0.044074387 Hartree
49 BD(1)H9(C6) 9s(100.00%) 0.750031686 - 0.276024247 Hartree
50 BD(1)C7(H8) 7s(27.95%)p2.57(71.97%)d0.00(0.08%) 1.208446165 - 0.025102798 Hartree
51 BD(1)H8(C7) 8s(100.00%) 0.791031566 - 0.215806692 Hartree
52 BD(1)C10(O11) 10s(33.70%)p1.96(66.14%)d0.00(0.17%) 0.717517522 - 0.294981862 Hartree
53 BD(1)O11(C10) 11s(38.91%)p1.56(60.82%)d0.01(0.27%) 1.330144570 - -0.133742059 Hartree
54 BD(1)C10(O12) 10s(33.71%)p1.96(66.13%)d0.00(0.17%) 0.717503229 - 0.295103056 Hartree
55 BD(1)O12(C10) 12s(38.92%)p1.56(60.81%)d0.01(0.27%) 1.330097971 - -0.133707625 Hartree
56 BD(2)C10(O12) 10s(0.00%)p1.00(99.71%)d0.00(0.29%) 0.826713857 - 0.118030819 Hartree
57 BD(2)O12(C10) 12s(0.00%)p1.00(99.80%)d0.00(0.20%) 1.579826299 - -0.006975761 Hartree
58 RY(1)C1 s(0.00%)p1.00(92.46%)d0.08(7.53%) 0.002523080 - 0.897614738 Hartree
59 RY(2)C1 s(0.01%)p99.99(15.57%)d99.99(84.42%) 0.000563352 - 1.933004783 Hartree
60 RY(3)C1 s(21.80%)p3.48(75.78%)d0.11(2.42%) 0.000220875 - 0.843807244 Hartree
61 RY(4)C1 s(2.65%)p28.15(74.61%)d8.58(22.74%) 0.000046610 - 1.116628799 Hartree
62 RY(5)C1 s(52.45%)p0.36(18.65%)d0.55(28.90%) 0.000020225 - 1.945615501 Hartree
63 RY(6)C1 s(22.50%)p0.28(6.33%)d3.16(71.17%) 0.000014145 - 2.465070028 Hartree
64 RY(7)C1 s(71.04%)p0.14(9.80%)d0.27(19.15%) 0.000007723 - 3.127198336 Hartree
65 RY(8)C1 s(12.84%)p0.31(3.94%)d6.48(83.22%) 0.000003581 - 2.040986151 Hartree
66 RY(9)C1 s(11.51%)p0.26(3.01%)d7.42(85.48%) 0.000003983 - 2.165925822 Hartree
67 RY(10)C1 s(5.20%)p0.02(0.13%)d18.19(94.67%) 0.000000432 - 2.205408546 Hartree
68 RY(1)C2 s(2.93%)p30.66(89.73%)d2.51(7.35%) 0.004290249 - 1.453469877 Hartree
69 RY(2)C2 s(0.05%)p99.99(94.99%)d97.16(4.96%) 0.003494728 - 1.127663166 Hartree
70 RY(3)C2 s(0.62%)p99.99(92.82%)d10.59(6.56%) 0.001998917 - 0.902614495 Hartree
71 RY(4)C2 s(0.01%)p1.00(0.26%)d99.99(99.73%) 0.000736350 - 2.070411753 Hartree
72 RY(5)C2 s(34.09%)p0.12(4.24%)d1.81(61.67%) 0.000221484 - 2.052059237 Hartree
73 RY(6)C2 s(53.56%)p0.04(2.37%)d0.82(44.07%) 0.000176238 - 1.936356761 Hartree
74 RY(7)C2 s(1.26%)p4.62(5.82%)d73.70(92.92%) 0.000147608 - 1.970456155 Hartree
75 RY(8)C2 s(94.39%)p0.01(1.33%)d0.05(4.28%) 0.000062744 - 4.004577257 Hartree
76 RY(9)C2 s(11.45%)p0.69(7.87%)d7.05(80.68%) 0.000027793 - 2.425419959 Hartree
77 RY(10)C2 s(1.71%)p0.40(0.68%)d56.94(97.60%) 0.000001033 - 2.466241505 Hartree
78 RY(1)C3 s(0.09%)p99.99(92.07%)d83.44(7.84%) 0.004381008 - 1.412909999 Hartree
79 RY(2)C3 s(0.19%)p99.99(96.99%)d14.51(2.81%) 0.002047489 - 0.917527313 Hartree
80 RY(3)C3 s(0.16%)p99.99(32.15%)d99.99(67.69%) 0.000775852 - 1.654928905 Hartree
81 RY(4)C3 s(0.09%)p99.99(58.88%)d99.99(41.04%) 0.000419843 - 1.272565383 Hartree
82 RY(5)C3 s(98.38%)p0.00(0.25%)d0.01(1.37%) 0.000238040 - 1.226662408 Hartree
83 RY(6)C3 s(7.31%)p0.37(2.70%)d12.31(89.99%) 0.000115221 - 2.592168596 Hartree
84 RY(7)C3 s(87.16%)p0.01(1.29%)d0.13(11.55%) 0.000038300 - 4.049848900 Hartree
85 RY(8)C3 s(6.35%)p1.08(6.85%)d13.67(86.80%) 0.000007429 - 2.480381536 Hartree
86 RY(9)C3 s(0.09%)p99.95(8.82%)d99.99(91.09%) 0.000005456 - 1.880576145 Hartree
87 RY(10)C3 s(0.25%)p0.63(0.16%)d99.99(99.59%) 0.000003676 - 2.471290347 Hartree
88 RY(1)C4 s(0.65%)p99.99(93.50%)d9.08(5.86%) 0.005161056 - 1.451866355 Hartree
89 RY(2)C4 s(1.78%)p54.77(97.70%)d0.29(0.52%) 0.003500180 - 0.908529132 Hartree
90 RY(3)C4 s(0.01%)p99.99(56.35%)d99.99(43.64%) 0.000812736 - 1.344913078 Hartree
91 RY(4)C4 s(0.01%)p1.00(38.98%)d1.57(61.02%) 0.000442473 - 1.567790201 Hartree
92 RY(5)C4 s(58.98%)p0.02(1.05%)d0.68(39.97%) 0.000259897 - 1.750207635 Hartree
93 RY(6)C4 s(37.36%)p0.05(1.99%)d1.62(60.65%) 0.000118998 - 2.026038889 Hartree
94 RY(7)C4 s(96.29%)p0.00(0.22%)d0.04(3.49%) 0.000042218 - 4.252934834 Hartree
95 RY(8)C4 s(3.22%)p1.72(5.55%)d28.33(91.23%) 0.000029231 - 2.443827352 Hartree
96 RY(9)C4 s(0.00%)p1.00(4.70%)d20.26(95.29%) 0.000017877 - 1.924367915 Hartree
97 RY(10)C4 s(1.76%)p0.09(0.16%)d55.63(98.08%) 0.000004407 - 2.502702022 Hartree
98 RY(1)C5 s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.006743726 - 1.255818940 Hartree
99 RY(2)C5 s(0.01%)p99.99(94.97%)d99.99(5.02%) 0.006077384 - 1.569935511 Hartree
100 RY(3)C5 s(98.28%)p0.00(0.11%)d0.02(1.60%) 0.001096952 - 1.227113446 Hartree
101 RY(4)C5 s(0.00%)p1.00(0.27%)d99.99(99.73%) 0.000534348 - 2.113455868 Hartree
102 RY(5)C5 s(0.00%)p1.00(0.10%)d99.99(99.90%) 0.000427726 - 2.698616299 Hartree
103 RY(6)C5 s(0.00%)p1.00(6.66%)d14.01(93.34%) 0.000344143 - 1.976090927 Hartree
104 RY(7)C5 s(0.00%)p1.00(93.11%)d0.07(6.89%) 0.000233044 - 0.953075205 Hartree
105 RY(8)C5 s(26.98%)p0.14(3.74%)d2.57(69.28%) 0.000069643 - 3.031407098 Hartree
106 RY(9)C5 s(68.66%)p0.02(1.27%)d0.44(30.08%) 0.000047425 - 3.803385136 Hartree
107 RY(10)C5 s(6.04%)p0.00(0.02%)d15.55(93.94%) 0.000000371 - 2.564061553 Hartree
108 RY(1)C6 s(0.65%)p99.99(93.49%)d9.04(5.86%) 0.005173480 - 1.451069816 Hartree
109 RY(2)C6 s(1.65%)p59.37(97.87%)d0.29(0.48%) 0.003489634 - 0.908096767 Hartree
110 RY(3)C6 s(0.01%)p1.00(63.24%)d0.58(36.75%) 0.000766163 - 1.254354228 Hartree
111 RY(4)C6 s(0.01%)p1.00(32.18%)d2.11(67.81%) 0.000458417 - 1.657997143 Hartree
112 RY(5)C6 s(57.61%)p0.02(0.94%)d0.72(41.45%) 0.000256474 - 1.769826755 Hartree
113 RY(6)C6 s(38.64%)p0.05(2.05%)d1.53(59.31%) 0.000116802 - 2.014624036 Hartree
114 RY(7)C6 s(96.19%)p0.00(0.21%)d0.04(3.60%) 0.000042059 - 4.238394049 Hartree
115 RY(8)C6 s(3.60%)p1.52(5.45%)d25.29(90.96%) 0.000029103 - 2.450793038 Hartree
116 RY(9)C6 s(0.00%)p1.00(4.60%)d20.73(95.40%) 0.000017588 - 1.925646683 Hartree
117 RY(10)C6 s(1.71%)p0.08(0.14%)d57.43(98.15%) 0.000004570 - 2.499537954 Hartree
118 RY(1)C7 s(0.04%)p99.99(91.92%)d99.99(8.04%) 0.004322126 - 1.415145722 Hartree
119 RY(2)C7 s(0.24%)p99.99(97.39%)d9.72(2.37%) 0.002000724 - 0.907304971 Hartree
120 RY(3)C7 s(0.14%)p99.99(31.21%)d99.99(68.65%) 0.000822546 - 1.666697937 Hartree
121 RY(4)C7 s(0.07%)p99.99(60.36%)d99.99(39.56%) 0.000430407 - 1.254029360 Hartree
122 RY(5)C7 s(98.57%)p0.00(0.24%)d0.01(1.18%) 0.000225887 - 1.224321400 Hartree
123 RY(6)C7 s(5.55%)p0.43(2.41%)d16.59(92.05%) 0.000119584 - 2.566639685 Hartree
124 RY(7)C7 s(90.70%)p0.01(0.91%)d0.09(8.40%) 0.000039182 - 4.134346207 Hartree
125 RY(8)C7 s(4.08%)p1.81(7.38%)d21.68(88.54%) 0.000008794 - 2.452355566 Hartree
126 RY(9)C7 s(0.07%)p99.99(8.33%)d99.99(91.60%) 0.000006766 - 1.883294673 Hartree
127 RY(10)C7 s(0.61%)p0.03(0.02%)d99.99(99.37%) 0.000003946 - 2.445049802 Hartree
128 RY(1)H8 s(100.00%) 0.001407083 - 0.711616050 Hartree
129 RY(1)H9 s(100.00%) 0.003080498 - 0.763751265 Hartree
130 RY(1)C10 s(0.00%)p1.00(98.56%)d0.01(1.44%) 0.026532793 - 1.080166804 Hartree
131 RY(2)C10 s(15.67%)p4.54(71.14%)d0.84(13.19%) 0.013431201 - 1.166923886 Hartree
132 RY(3)C10 s(0.00%)p1.00(0.32%)d99.99(99.68%) 0.005797897 - 2.424789307 Hartree
133 RY(4)C10 s(22.54%)p0.10(2.35%)d3.33(75.11%) 0.002910812 - 2.892085614 Hartree
134 RY(5)C10 s(0.00%)p1.00(1.61%)d61.11(98.39%) 0.002607915 - 2.708960642 Hartree
135 RY(6)C10 s(0.00%)p1.00(51.93%)d0.93(48.07%) 0.000662133 - 1.435396021 Hartree
136 RY(7)C10 s(63.44%)p0.41(25.71%)d0.17(10.86%) 0.000211190 - 1.882675831 Hartree
137 RY(8)C10 s(89.38%)p0.01(0.81%)d0.11(9.81%) 0.000157358 - 2.854647748 Hartree
138 RY(9)C10 s(0.00%)p1.00(48.04%)d1.08(51.96%) 0.000011816 - 1.517236117 Hartree
139 RY(10)C10 s(9.15%)p0.01(0.06%)d9.92(90.79%) 0.000002368 - 2.519121072 Hartree
140 RY(1)O11 s(3.62%)p25.78(93.35%)d0.84(3.03%) 0.000967949 - 1.465047447 Hartree
141 RY(2)O11 s(0.00%)p1.00(98.31%)d0.02(1.68%) 0.000951080 - 1.246756717 Hartree
142 RY(3)O11 s(69.56%)p0.33(22.90%)d0.11(7.54%) 0.000464664 - 2.359015609 Hartree
143 RY(4)O11 s(17.87%)p3.92(70.12%)d0.67(12.00%) 0.000078706 - 1.542780977 Hartree
144 RY(5)O11 s(90.20%)p0.01(0.51%)d0.10(9.29%) 0.000050768 - 3.634181894 Hartree
145 RY(6)O11 s(8.19%)p0.83(6.80%)d10.38(85.01%) 0.000024474 - 2.392551927 Hartree
146 RY(7)O11 s(0.00%)p1.00(0.43%)d99.99(99.57%) 0.000012581 - 2.073821005 Hartree
147 RY(8)O11 s(5.12%)p1.19(6.08%)d17.33(88.80%) 0.000005896 - 2.248455925 Hartree
148 RY(9)O11 s(0.00%)p1.00(1.45%)d68.07(98.55%) 0.000000086 - 2.234895971 Hartree
149 RY(10)O11 s(5.47%)p0.12(0.65%)d17.17(93.88%) 0.000000512 - 2.667826767 Hartree
150 RY(1)O12 s(0.00%)p1.00(98.34%)d0.02(1.66%) 0.001021499 - 1.246139059 Hartree
151 RY(2)O12 s(3.53%)p26.44(93.44%)d0.86(3.03%) 0.000968182 - 1.463630090 Hartree
152 RY(3)O12 s(69.63%)p0.33(22.80%)d0.11(7.57%) 0.000463693 - 2.361639635 Hartree
153 RY(4)O12 s(17.70%)p3.97(70.24%)d0.68(12.06%) 0.000078453 - 1.553259267 Hartree
154 RY(5)O12 s(90.32%)p0.00(0.42%)d0.10(9.26%) 0.000050519 - 3.621564919 Hartree
155 RY(6)O12 s(8.22%)p0.83(6.82%)d10.33(84.95%) 0.000024416 - 2.394336850 Hartree
156 RY(7)O12 s(0.00%)p1.00(0.42%)d99.99(99.58%) 0.000012665 - 2.074142342 Hartree
157 RY(8)O12 s(5.11%)p1.18(6.04%)d17.39(88.85%) 0.000005889 - 2.248550964 Hartree
158 RY(9)O12 s(0.00%)p1.00(1.44%)d68.30(98.56%) 0.000000090 - 2.234944789 Hartree
159 RY(10)O12 s(5.52%)p0.12(0.65%)d17.01(93.84%) 0.000000523 - 2.667928548 Hartree
160 RY(1)H13 s(100.00%) 0.003078187 - 0.763814275 Hartree
161 RY(1)H14 s(100.00%) 0.001404134 - 0.705837169 Hartree
162 RY(1)H15 s(100.00%) 0.001085317 - 0.767906192 Hartree
163 RY(1)H16 s(100.00%) 0.001343030 - 0.757184507 Hartree
164 RY(1)H17 s(100.00%) 0.001209887 - 0.761569493 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999994505 - -10.078791663 Hartree
2 CR(1)C2 2 1.999996627 - -10.062742271 Hartree
3 CR(1)C3 3 1.999996450 - -10.049259201 Hartree
4 CR(1)C4 4 1.999996354 - -10.034055038 Hartree
5 CR(1)C5 5 1.999996455 - -10.021774411 Hartree
6 CR(1)C6 6 1.999996356 - -10.033600022 Hartree
7 CR(1)C7 7 1.999996457 - -10.049704894 Hartree
8 CR(1)C10 8 1.999996515 - -10.069746371 Hartree
9 CR(1)O11 9 1.999998128 - -18.879056623 Hartree
10 CR(1)O12 10 1.999998126 - -18.879000722 Hartree
11 LP(1)O11 11 1.977625574 - -0.325734785 Hartree
12 LP(2)O11 12 1.877454985 - -0.013711861 Hartree
13 LP(3)O11 13 1.579727384 - -0.007441880 Hartree
14 LP(1)O12 14 1.977636593 - -0.325614054 Hartree
15 LP(2)O12 15 1.877218883 - -0.013620958 Hartree
16 BD(1)C1-C2 16, 17 1.985643607 - -0.410801627 Hartree
17 BD(1)C1-H15 18, 19 1.991434374 - -0.363678448 Hartree
18 BD(1)C1-H16 20, 21 1.983484793 - -0.361518245 Hartree
19 BD(1)C1-H17 22, 23 1.988039248 - -0.362966355 Hartree
20 BD(1)C2-C3 24, 25 1.975828245 - -0.439368160 Hartree
21 BD(1)C2-C7 26, 27 1.976177165 - -0.440481124 Hartree
22 BD(2)C2-C7 28, 29 1.691224639 - -0.105307725 Hartree
23 BD(1)C3-C4 30, 31 1.980120487 - -0.433421197 Hartree
24 BD(2)C3-C4 32, 33 1.686649687 - -0.098166994 Hartree
25 BD(1)C3-H14 34, 35 1.984365933 - -0.348358992 Hartree
26 BD(1)C4-C5 36, 37 1.977407761 - -0.415714390 Hartree
27 BD(1)C4-H13 38, 39 1.981308095 - -0.319804226 Hartree
28 BD(1)C5-C6 40, 41 1.977413481 - -0.416413176 Hartree
29 BD(2)C5-C6 42, 43 1.603144832 - -0.077062780 Hartree
30 BD(1)C5-C10 44, 45 1.979449196 - -0.338155659 Hartree
31 BD(1)C6-C7 46, 47 1.980113294 - -0.432533379 Hartree
32 BD(1)C6-H9 48, 49 1.981224361 - -0.319578202 Hartree
33 BD(1)C7-H8 50, 51 1.984276412 - -0.348340965 Hartree
34 BD(1)C10-O11 52, 53 1.996340630 - -0.621752681 Hartree
35 BD(1)C10-O12 54, 55 1.996344870 - -0.621853455 Hartree
36 BD(2)C10-O12 56, 57 1.979525683 - -0.120839535 Hartree
37 BD*(1)C1-C2 0.015677962 - 0.541307831 Hartree
38 BD*(1)C1-H15 0.005548495 - 0.548205683 Hartree
39 BD*(1)C1-H16 0.012318254 - 0.541527115 Hartree
40 BD*(1)C1-H17 0.008331470 - 0.545039061 Hartree
41 BD*(1)C2-C3 0.022607569 - 0.715988822 Hartree
42 BD*(1)C2-C7 0.022074099 - 0.720245038 Hartree
43 BD*(2)C2-C7 0.385487789 β 0.176014914 Hartree
44 BD*(1)C3-C4 0.015418559 β 0.741106732 Hartree
45 BD*(2)C3-C4 0.327123593 β 0.185368501 Hartree
46 BD*(1)C3-H14 0.014993437 β 0.588822372 Hartree
47 BD*(1)C4-C5 0.020653674 β 0.749219191 Hartree
48 BD*(1)C4-H13 0.020324837 β 0.639679863 Hartree
49 BD*(1)C5-C6 0.020529066 β 0.752230839 Hartree
50 BD*(2)C5-C6 0.306064475 β 0.207038910 Hartree
51 BD*(1)C5-C10 0.116008567 β 0.576279958 Hartree
52 BD*(1)C6-C7 0.015563864 β 0.738273568 Hartree
53 BD*(1)C6-H9 0.020326704 β 0.639676835 Hartree
54 BD*(1)C7-H8 0.015201320 β 0.589250455 Hartree
55 BD*(1)C10-O11 0.051321461 β 0.782992484 Hartree
56 BD*(1)C10-O12 0.051256330 β 0.783248886 Hartree
57 BD*(2)C10-O12 0.427014473 β 0.231894593 Hartree
58 RY(1)C1 58 0.002523080 β 0.897614738 Hartree
59 RY(2)C1 59 0.000563352 β 1.933004783 Hartree
60 RY(3)C1 60 0.000220875 β 0.843807244 Hartree
61 RY(4)C1 61 0.000046610 β 1.116628799 Hartree
62 RY(5)C1 62 0.000020225 β 1.945615501 Hartree
63 RY(6)C1 63 0.000014145 β 2.465070028 Hartree
64 RY(7)C1 64 0.000007723 β 3.127198336 Hartree
65 RY(8)C1 65 0.000003581 β 2.040986151 Hartree
66 RY(9)C1 66 0.000003983 β 2.165925822 Hartree
67 RY(10)C1 67 0.000000432 β 2.205408546 Hartree
68 RY(1)C2 68 0.004290249 β 1.453469877 Hartree
69 RY(2)C2 69 0.003494728 β 1.127663166 Hartree
70 RY(3)C2 70 0.001998917 β 0.902614495 Hartree
71 RY(4)C2 71 0.000736350 β 2.070411753 Hartree
72 RY(5)C2 72 0.000221484 β 2.052059237 Hartree
73 RY(6)C2 73 0.000176238 β 1.936356761 Hartree
74 RY(7)C2 74 0.000147608 β 1.970456155 Hartree
75 RY(8)C2 75 0.000062744 β 4.004577257 Hartree
76 RY(9)C2 76 0.000027793 β 2.425419959 Hartree
77 RY(10)C2 77 0.000001033 β 2.466241505 Hartree
78 RY(1)C3 78 0.004381008 β 1.412909999 Hartree
79 RY(2)C3 79 0.002047489 β 0.917527313 Hartree
80 RY(3)C3 80 0.000775852 β 1.654928905 Hartree
81 RY(4)C3 81 0.000419843 β 1.272565383 Hartree
82 RY(5)C3 82 0.000238040 β 1.226662408 Hartree
83 RY(6)C3 83 0.000115221 β 2.592168596 Hartree
84 RY(7)C3 84 0.000038300 β 4.049848900 Hartree
85 RY(8)C3 85 0.000007429 β 2.480381536 Hartree
86 RY(9)C3 86 0.000005456 β 1.880576145 Hartree
87 RY(10)C3 87 0.000003676 β 2.471290347 Hartree
88 RY(1)C4 88 0.005161056 β 1.451866355 Hartree
89 RY(2)C4 89 0.003500180 β 0.908529132 Hartree
90 RY(3)C4 90 0.000812736 β 1.344913078 Hartree
91 RY(4)C4 91 0.000442473 β 1.567790201 Hartree
92 RY(5)C4 92 0.000259897 β 1.750207635 Hartree
93 RY(6)C4 93 0.000118998 β 2.026038889 Hartree
94 RY(7)C4 94 0.000042218 β 4.252934834 Hartree
95 RY(8)C4 95 0.000029231 β 2.443827352 Hartree
96 RY(9)C4 96 0.000017877 β 1.924367915 Hartree
97 RY(10)C4 97 0.000004407 β 2.502702022 Hartree
98 RY(1)C5 98 0.006743726 β 1.255818940 Hartree
99 RY(2)C5 99 0.006077384 β 1.569935511 Hartree
100 RY(3)C5 100 0.001096952 β 1.227113446 Hartree
101 RY(4)C5 101 0.000534348 β 2.113455868 Hartree
102 RY(5)C5 102 0.000427726 β 2.698616299 Hartree
103 RY(6)C5 103 0.000344143 β 1.976090927 Hartree
104 RY(7)C5 104 0.000233044 β 0.953075205 Hartree
105 RY(8)C5 105 0.000069643 β 3.031407098 Hartree
106 RY(9)C5 106 0.000047425 β 3.803385136 Hartree
107 RY(10)C5 107 0.000000371 β 2.564061553 Hartree
108 RY(1)C6 108 0.005173480 β 1.451069816 Hartree
109 RY(2)C6 109 0.003489634 β 0.908096767 Hartree
110 RY(3)C6 110 0.000766163 β 1.254354228 Hartree
111 RY(4)C6 111 0.000458417 β 1.657997143 Hartree
112 RY(5)C6 112 0.000256474 β 1.769826755 Hartree
113 RY(6)C6 113 0.000116802 β 2.014624036 Hartree
114 RY(7)C6 114 0.000042059 β 4.238394049 Hartree
115 RY(8)C6 115 0.000029103 β 2.450793038 Hartree
116 RY(9)C6 116 0.000017588 β 1.925646683 Hartree
117 RY(10)C6 117 0.000004570 β 2.499537954 Hartree
118 RY(1)C7 118 0.004322126 β 1.415145722 Hartree
119 RY(2)C7 119 0.002000724 β 0.907304971 Hartree
120 RY(3)C7 120 0.000822546 β 1.666697937 Hartree
121 RY(4)C7 121 0.000430407 β 1.254029360 Hartree
122 RY(5)C7 122 0.000225887 β 1.224321400 Hartree
123 RY(6)C7 123 0.000119584 β 2.566639685 Hartree
124 RY(7)C7 124 0.000039182 β 4.134346207 Hartree
125 RY(8)C7 125 0.000008794 β 2.452355566 Hartree
126 RY(9)C7 126 0.000006766 β 1.883294673 Hartree
127 RY(10)C7 127 0.000003946 β 2.445049802 Hartree
128 RY(1)H8 128 0.001407083 β 0.711616050 Hartree
129 RY(1)H9 129 0.003080498 β 0.763751265 Hartree
130 RY(1)C10 130 0.026532793 β 1.080166804 Hartree
131 RY(2)C10 131 0.013431201 β 1.166923886 Hartree
132 RY(3)C10 132 0.005797897 β 2.424789307 Hartree
133 RY(4)C10 133 0.002910812 β 2.892085614 Hartree
134 RY(5)C10 134 0.002607915 β 2.708960642 Hartree
135 RY(6)C10 135 0.000662133 β 1.435396021 Hartree
136 RY(7)C10 136 0.000211190 β 1.882675831 Hartree
137 RY(8)C10 137 0.000157358 β 2.854647748 Hartree
138 RY(9)C10 138 0.000011816 β 1.517236117 Hartree
139 RY(10)C10 139 0.000002368 β 2.519121072 Hartree
140 RY(1)O11 140 0.000967949 β 1.465047447 Hartree
141 RY(2)O11 141 0.000951080 β 1.246756717 Hartree
142 RY(3)O11 142 0.000464664 β 2.359015609 Hartree
143 RY(4)O11 143 0.000078706 β 1.542780977 Hartree
144 RY(5)O11 144 0.000050768 β 3.634181894 Hartree
145 RY(6)O11 145 0.000024474 β 2.392551927 Hartree
146 RY(7)O11 146 0.000012581 β 2.073821005 Hartree
147 RY(8)O11 147 0.000005896 β 2.248455925 Hartree
148 RY(9)O11 148 0.000000086 β 2.234895971 Hartree
149 RY(10)O11 149 0.000000512 β 2.667826767 Hartree
150 RY(1)O12 150 0.001021499 β 1.246139059 Hartree
151 RY(2)O12 151 0.000968182 β 1.463630090 Hartree
152 RY(3)O12 152 0.000463693 β 2.361639635 Hartree
153 RY(4)O12 153 0.000078453 β 1.553259267 Hartree
154 RY(5)O12 154 0.000050519 β 3.621564919 Hartree
155 RY(6)O12 155 0.000024416 β 2.394336850 Hartree
156 RY(7)O12 156 0.000012665 β 2.074142342 Hartree
157 RY(8)O12 157 0.000005889 β 2.248550964 Hartree
158 RY(9)O12 158 0.000000090 β 2.234944789 Hartree
159 RY(10)O12 159 0.000000523 β 2.667928548 Hartree
160 RY(1)H13 160 0.003078187 β 0.763814275 Hartree
161 RY(1)H14 161 0.001404134 β 0.705837169 Hartree
162 RY(1)H15 162 0.001085317 β 0.767906192 Hartree
163 RY(1)H16 163 0.001343030 β 0.757184507 Hartree
164 RY(1)H17 164 0.001209887 β 0.761569493 Hartree

Quote

Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner