WebMO Job Summary

556360: C10H16O camphor, 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 C10H16O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -465.923552283 Hartree
Dipole Moment 2.9565 Debye
Server batch (569423)
CPU time 419.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.4375953 0.04795301755
b 1.1700174 0.03902757954
c 1.0860863 0.03622793940

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.13312 Ha
2 - 2 - -10.26392 Ha
3 - 2 - -10.20298 Ha
4 - 2 - -10.19568 Ha
5 - 2 - -10.1936 Ha
6 - 2 - -10.19013 Ha
7 - 2 - -10.18681 Ha
8 - 2 - -10.18651 Ha
9 - 2 - -10.17902 Ha
10 - 2 - -10.17885 Ha
11 - 2 - -10.17367 Ha
12 - 2 - -1.03203 Ha
13 - 2 - -0.88108 Ha
14 - 2 - -0.76631 Ha
15 - 2 - -0.7599 Ha
16 - 2 - -0.73392 Ha
17 - 2 - -0.68211 Ha
18 - 2 - -0.6645 Ha
19 - 2 - -0.63759 Ha
20 - 2 - -0.58224 Ha
21 - 2 - -0.536 Ha
22 - 2 - -0.49659 Ha
23 - 2 - -0.48175 Ha
24 - 2 - -0.48044 Ha
25 - 2 - -0.46112 Ha
26 - 2 - -0.44165 Ha
27 - 2 - -0.41926 Ha
28 - 2 - -0.40951 Ha
29 - 2 - -0.40424 Ha
30 - 2 - -0.39602 Ha
31 - 2 - -0.39426 Ha
32 - 2 - -0.38407 Ha
33 - 2 - -0.3779 Ha
34 - 2 - -0.37212 Ha
35 - 2 - -0.35422 Ha
36 - 2 - -0.34526 Ha
37 - 2 - -0.34032 Ha
38 - 2 - -0.33109 Ha
39 - 2 - -0.31957 Ha
40 - 2 - -0.31015 Ha
41 - 2 - -0.29431 Ha
42 - 2 - -0.22913 Ha
43 - 0 - -0.0085 Ha
44 - 0 - 0.06847 Ha
45 - 0 - 0.10449 Ha
46 - 0 - 0.10723 Ha
47 - 0 - 0.11874 Ha
48 - 0 - 0.129 Ha
49 - 0 - 0.12991 Ha
50 - 0 - 0.14774 Ha
51 - 0 - 0.15529 Ha
52 - 0 - 0.1595 Ha
53 - 0 - 0.16411 Ha
54 - 0 - 0.17134 Ha
55 - 0 - 0.18058 Ha
56 - 0 - 0.19125 Ha
57 - 0 - 0.19735 Ha
58 - 0 - 0.20403 Ha
59 - 0 - 0.20655 Ha
60 - 0 - 0.21639 Ha
61 - 0 - 0.22747 Ha
62 - 0 - 0.23107 Ha
63 - 0 - 0.23983 Ha
64 - 0 - 0.25344 Ha
65 - 0 - 0.26061 Ha
66 - 0 - 0.26748 Ha
67 - 0 - 0.2823 Ha
68 - 0 - 0.29897 Ha
69 - 0 - 0.30764 Ha
70 - 0 - 0.33513 Ha
71 - 0 - 0.36656 Ha
72 - 0 - 0.49313 Ha
73 - 0 - 0.50193 Ha
74 - 0 - 0.50491 Ha
75 - 0 - 0.51757 Ha
76 - 0 - 0.53703 Ha
77 - 0 - 0.54779 Ha
78 - 0 - 0.56456 Ha
79 - 0 - 0.58813 Ha
80 - 0 - 0.61009 Ha
81 - 0 - 0.61842 Ha
82 - 0 - 0.63658 Ha
83 - 0 - 0.64721 Ha
84 - 0 - 0.65969 Ha
85 - 0 - 0.6673 Ha
86 - 0 - 0.67924 Ha
87 - 0 - 0.69689 Ha
88 - 0 - 0.71183 Ha
89 - 0 - 0.73014 Ha
90 - 0 - 0.74645 Ha
91 - 0 - 0.75836 Ha
92 - 0 - 0.77513 Ha
93 - 0 - 0.79317 Ha
94 - 0 - 0.8313 Ha
95 - 0 - 0.83439 Ha
96 - 0 - 0.85098 Ha
97 - 0 - 0.85664 Ha
98 - 0 - 0.86809 Ha
99 - 0 - 0.87974 Ha
100 - 0 - 0.88335 Ha
101 - 0 - 0.88937 Ha
102 - 0 - 0.89541 Ha
103 - 0 - 0.90097 Ha
104 - 0 - 0.90471 Ha
105 - 0 - 0.91143 Ha
106 - 0 - 0.9237 Ha
107 - 0 - 0.93611 Ha
108 - 0 - 0.9381 Ha
109 - 0 - 0.94637 Ha
110 - 0 - 0.96299 Ha
111 - 0 - 0.96952 Ha
112 - 0 - 0.97916 Ha
113 - 0 - 0.98648 Ha
114 - 0 - 0.99623 Ha
115 - 0 - 1.01225 Ha
116 - 0 - 1.02144 Ha
117 - 0 - 1.025 Ha
118 - 0 - 1.06135 Ha
119 - 0 - 1.12045 Ha
120 - 0 - 1.16708 Ha
121 - 0 - 1.22721 Ha
122 - 0 - 1.26977 Ha
123 - 0 - 1.31162 Ha
124 - 0 - 1.34601 Ha
125 - 0 - 1.40172 Ha
126 - 0 - 1.42328 Ha
127 - 0 - 1.46651 Ha
128 - 0 - 1.48416 Ha
129 - 0 - 1.51629 Ha
130 - 0 - 1.59844 Ha
131 - 0 - 1.63021 Ha
132 - 0 - 1.65349 Ha
133 - 0 - 1.66226 Ha
134 - 0 - 1.70777 Ha
135 - 0 - 1.71991 Ha
136 - 0 - 1.74495 Ha
137 - 0 - 1.75664 Ha
138 - 0 - 1.76809 Ha
139 - 0 - 1.78211 Ha
140 - 0 - 1.81589 Ha
141 - 0 - 1.83025 Ha
142 - 0 - 1.86244 Ha
143 - 0 - 1.8793 Ha
144 - 0 - 1.90174 Ha
145 - 0 - 1.91092 Ha
146 - 0 - 1.92002 Ha
147 - 0 - 1.94373 Ha
148 - 0 - 1.95752 Ha
149 - 0 - 1.97297 Ha
150 - 0 - 2.00301 Ha
151 - 0 - 2.03072 Ha
152 - 0 - 2.03746 Ha
153 - 0 - 2.06859 Ha
154 - 0 - 2.08132 Ha
155 - 0 - 2.11398 Ha
156 - 0 - 2.14068 Ha
157 - 0 - 2.15619 Ha
158 - 0 - 2.16144 Ha
159 - 0 - 2.17489 Ha
160 - 0 - 2.19796 Ha
161 - 0 - 2.22831 Ha
162 - 0 - 2.23801 Ha
163 - 0 - 2.25297 Ha
164 - 0 - 2.2935 Ha
165 - 0 - 2.31031 Ha
166 - 0 - 2.34324 Ha
167 - 0 - 2.36193 Ha
168 - 0 - 2.37791 Ha
169 - 0 - 2.40773 Ha
170 - 0 - 2.4154 Ha
171 - 0 - 2.43435 Ha
172 - 0 - 2.45717 Ha
173 - 0 - 2.50206 Ha
174 - 0 - 2.53444 Ha
175 - 0 - 2.57819 Ha
176 - 0 - 2.64322 Ha
177 - 0 - 2.71256 Ha
178 - 0 - 2.73348 Ha
179 - 0 - 2.74618 Ha
180 - 0 - 2.76518 Ha
181 - 0 - 2.79881 Ha
182 - 0 - 2.80905 Ha
183 - 0 - 2.85677 Ha
184 - 0 - 2.87627 Ha
185 - 0 - 3.04044 Ha
186 - 0 - 3.0763 Ha
187 - 0 - 4.12751 Ha
188 - 0 - 4.1572 Ha
189 - 0 - 4.27494 Ha
190 - 0 - 4.28872 Ha
191 - 0 - 4.30246 Ha
192 - 0 - 4.34817 Ha
193 - 0 - 4.47248 Ha
194 - 0 - 4.58833 Ha
195 - 0 - 4.67484 Ha
196 - 0 - 4.78088 Ha
197 - 0 - 4.83656 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.05294  
2 C -0.14049  
3 C 0.60686  
4 C -0.56002  
5 C -0.24898  
6 C -0.46872  
7 C -0.46024  
8 H 0.24644  
9 H 0.24986  
10 H 0.24232  
11 H 0.24179  
12 H 0.25449  
13 H 0.26544  
14 H 0.26216  
15 O -0.54186  
16 C -0.68091  
17 H 0.25146  
18 H 0.24096  
19 H 0.23298  
20 C -0.67912  
21 H 0.23783  
22 H 0.23790  
23 H 0.23270  
24 C -0.68338  
25 H 0.23807  
26 H 0.23942  
27 H 0.23598  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999993703 - -10.202913831 Hartree
2 C1 Val(2s) 0.909955753 - -0.124024012 Hartree
3 C1 Ryd(3s) 0.001148849 - 1.792666843 Hartree
4 C1 Ryd(4s) 0.000025617 - 4.317632861 Hartree
5 C1 Val(2p) 1.044397672 - -0.056403219 Hartree
6 C1 Ryd(3p) 0.003196425 - 0.968884004 Hartree
7 C1 Val(2p) 1.037752839 - -0.059512420 Hartree
8 C1 Ryd(3p) 0.003074216 - 0.913466711 Hartree
9 C1 Val(2p) 1.046675817 - -0.058184473 Hartree
10 C1 Ryd(3p) 0.002843054 - 0.974135839 Hartree
11 C1 Ryd(3d) 0.000480147 - 2.057528705 Hartree
12 C1 Ryd(3d) 0.000962158 - 2.280028620 Hartree
13 C1 Ryd(3d) 0.000705729 - 2.173321106 Hartree
14 C1 Ryd(3d) 0.001002294 - 2.335560863 Hartree
15 C1 Ryd(3d) 0.000727376 - 2.147387545 Hartree
16 C2 Cor(1s) 1.999993024 - -10.195621645 Hartree
17 C2 Val(2s) 0.929182311 - -0.119266848 Hartree
18 C2 Ryd(3s) 0.001729083 - 1.906797791 Hartree
19 C2 Ryd(4s) 0.000042599 - 4.366184205 Hartree
20 C2 Val(2p) 1.063446097 - -0.064248327 Hartree
21 C2 Ryd(3p) 0.003416310 - 0.907324474 Hartree
22 C2 Val(2p) 1.073295436 - -0.055109182 Hartree
23 C2 Ryd(3p) 0.004591576 - 1.165767285 Hartree
24 C2 Val(2p) 1.057712331 - -0.061704436 Hartree
25 C2 Ryd(3p) 0.003107323 - 0.912649775 Hartree
26 C2 Ryd(3d) 0.000716866 - 2.095054788 Hartree
27 C2 Ryd(3d) 0.001008165 - 2.258138948 Hartree
28 C2 Ryd(3d) 0.000998334 - 2.308765280 Hartree
29 C2 Ryd(3d) 0.000829651 - 2.315334405 Hartree
30 C2 Ryd(3d) 0.000423676 - 2.048510757 Hartree
31 C3 Cor(1s) 1.999994616 - -10.263875413 Hartree
32 C3 Val(2s) 0.851162200 - -0.101322616 Hartree
33 C3 Ryd(3s) 0.009548283 - 1.186351797 Hartree
34 C3 Ryd(4s) 0.000225061 - 4.250809004 Hartree
35 C3 Val(2p) 0.801189181 - 0.057660154 Hartree
36 C3 Ryd(3p) 0.019564301 - 0.839667204 Hartree
37 C3 Val(2p) 0.868153116 - -0.044008349 Hartree
38 C3 Ryd(3p) 0.005142348 - 0.830662957 Hartree
39 C3 Val(2p) 0.827581612 - -0.066880099 Hartree
40 C3 Ryd(3p) 0.003020276 - 0.774428202 Hartree
41 C3 Ryd(3d) 0.002223074 - 2.387067376 Hartree
42 C3 Ryd(3d) 0.002325398 - 2.323480391 Hartree
43 C3 Ryd(3d) 0.000622362 - 2.167142478 Hartree
44 C3 Ryd(3d) 0.001813826 - 2.389160916 Hartree
45 C3 Ryd(3d) 0.000573053 - 2.090251070 Hartree
46 C4 Cor(1s) 1.999993857 - -10.186766318 Hartree
47 C4 Val(2s) 1.065466283 - -0.171200563 Hartree
48 C4 Ryd(3s) 0.000825380 - 1.642750167 Hartree
49 C4 Ryd(4s) 0.000031644 - 4.239610797 Hartree
50 C4 Val(2p) 1.075177107 - -0.063768494 Hartree
51 C4 Ryd(3p) 0.002999459 - 0.690054286 Hartree
52 C4 Val(2p) 1.186443451 - -0.082946893 Hartree
53 C4 Ryd(3p) 0.002678684 - 0.767019653 Hartree
54 C4 Val(2p) 1.219132546 - -0.085109125 Hartree
55 C4 Ryd(3p) 0.003170707 - 0.830322328 Hartree
56 C4 Ryd(3d) 0.001014014 - 2.141439182 Hartree
57 C4 Ryd(3d) 0.000501477 - 2.027910574 Hartree
58 C4 Ryd(3d) 0.000721528 - 2.085368143 Hartree
59 C4 Ryd(3d) 0.000700860 - 2.117655106 Hartree
60 C4 Ryd(3d) 0.001160044 - 2.190186592 Hartree
61 C5 Cor(1s) 1.999992934 - -10.193534196 Hartree
62 C5 Val(2s) 0.977492422 - -0.136621340 Hartree
63 C5 Ryd(3s) 0.001019788 - 2.091319122 Hartree
64 C5 Ryd(4s) 0.000018508 - 4.079765889 Hartree
65 C5 Val(2p) 1.094691514 - -0.063387502 Hartree
66 C5 Ryd(3p) 0.003989849 - 0.918320561 Hartree
67 C5 Val(2p) 1.063941802 - -0.059106329 Hartree
68 C5 Ryd(3p) 0.003380808 - 0.781674955 Hartree
69 C5 Val(2p) 1.095990031 - -0.061863683 Hartree
70 C5 Ryd(3p) 0.004384093 - 0.896405198 Hartree
71 C5 Ryd(3d) 0.000686368 - 2.064614134 Hartree
72 C5 Ryd(3d) 0.000866308 - 2.126851536 Hartree
73 C5 Ryd(3d) 0.000772852 - 2.118921584 Hartree
74 C5 Ryd(3d) 0.000924300 - 2.240878115 Hartree
75 C5 Ryd(3d) 0.000832583 - 2.198869866 Hartree
76 C6 Cor(1s) 1.999993982 - -10.186468851 Hartree
77 C6 Val(2s) 1.042411912 - -0.162987234 Hartree
78 C6 Ryd(3s) 0.000639421 - 1.705022808 Hartree
79 C6 Ryd(4s) 0.000021760 - 4.152433537 Hartree
80 C6 Val(2p) 1.222477254 - -0.080249485 Hartree
81 C6 Ryd(3p) 0.004010142 - 0.944594765 Hartree
82 C6 Val(2p) 1.150454787 - -0.063932637 Hartree
83 C6 Ryd(3p) 0.002716089 - 0.725912097 Hartree
84 C6 Val(2p) 1.040168443 - -0.055522598 Hartree
85 C6 Ryd(3p) 0.001743645 - 0.643694789 Hartree
86 C6 Ryd(3d) 0.001047120 - 2.156036574 Hartree
87 C6 Ryd(3d) 0.000599464 - 2.007554098 Hartree
88 C6 Ryd(3d) 0.000574354 - 2.116327440 Hartree
89 C6 Ryd(3d) 0.000920189 - 2.096691606 Hartree
90 C6 Ryd(3d) 0.000939878 - 2.168524100 Hartree
91 C7 Cor(1s) 1.999993984 - -10.190080861 Hartree
92 C7 Val(2s) 1.042753023 - -0.165050953 Hartree
93 C7 Ryd(3s) 0.000729160 - 1.671195215 Hartree
94 C7 Ryd(4s) 0.000020809 - 4.184463618 Hartree
95 C7 Val(2p) 1.222269115 - -0.083491281 Hartree
96 C7 Ryd(3p) 0.003015170 - 0.927049276 Hartree
97 C7 Val(2p) 1.045543446 - -0.061271585 Hartree
98 C7 Ryd(3p) 0.002016446 - 0.710740773 Hartree
99 C7 Val(2p) 1.137270760 - -0.064732389 Hartree
100 C7 Ryd(3p) 0.002479619 - 0.680743395 Hartree
101 C7 Ryd(3d) 0.000661242 - 2.043044611 Hartree
102 C7 Ryd(3d) 0.001331438 - 2.196963449 Hartree
103 C7 Ryd(3d) 0.000988450 - 2.234913326 Hartree
104 C7 Ryd(3d) 0.000805045 - 2.060163080 Hartree
105 C7 Ryd(3d) 0.000359573 - 2.039468400 Hartree
106 H8 Val(1s) 0.752454912 - 0.108501649 Hartree
107 H8 Ryd(2s) 0.001104780 - 0.686581965 Hartree
108 H9 Val(1s) 0.748985160 - 0.114643244 Hartree
109 H9 Ryd(2s) 0.001156811 - 0.660463768 Hartree
110 H10 Val(1s) 0.756784547 - 0.110294906 Hartree
111 H10 Ryd(2s) 0.000893078 - 0.680658939 Hartree
112 H11 Val(1s) 0.757133624 - 0.109911059 Hartree
113 H11 Ryd(2s) 0.001073875 - 0.664321041 Hartree
114 H12 Val(1s) 0.744277162 - 0.124023198 Hartree
115 H12 Ryd(2s) 0.001237193 - 0.615642899 Hartree
116 H13 Val(1s) 0.733612067 - 0.105565865 Hartree
117 H13 Ryd(2s) 0.000945026 - 0.685836637 Hartree
118 H14 Val(1s) 0.736771608 - 0.106021857 Hartree
119 H14 Ryd(2s) 0.001066618 - 0.669966549 Hartree
120 O15 Cor(1s) 1.999997732 - -19.133022136 Hartree
121 O15 Val(2s) 1.687651628 - -0.649830124 Hartree
122 O15 Ryd(3s) 0.000550341 - 2.262040406 Hartree
123 O15 Ryd(4s) 0.000052279 - 3.506829789 Hartree
124 O15 Val(2p) 1.615938265 - -0.274945558 Hartree
125 O15 Ryd(3p) 0.000333406 - 1.301399622 Hartree
126 O15 Val(2p) 1.651059363 - -0.242833923 Hartree
127 O15 Ryd(3p) 0.001778256 - 1.180386406 Hartree
128 O15 Val(2p) 1.570197229 - -0.236362207 Hartree
129 O15 Ryd(3p) 0.001674974 - 1.139822300 Hartree
130 O15 Ryd(3d) 0.003792398 - 2.245819230 Hartree
131 O15 Ryd(3d) 0.003295647 - 2.068285603 Hartree
132 O15 Ryd(3d) 0.000398498 - 1.881613831 Hartree
133 O15 Ryd(3d) 0.003832254 - 2.330923224 Hartree
134 O15 Ryd(3d) 0.001304959 - 2.045246625 Hartree
135 C16 Cor(1s) 1.999994342 - -10.173629507 Hartree
136 C16 Val(2s) 1.084563039 - -0.165798488 Hartree
137 C16 Ryd(3s) 0.000373838 - 1.331055230 Hartree
138 C16 Ryd(4s) 0.000024049 - 4.280286471 Hartree
139 C16 Val(2p) 1.246577931 - -0.077434804 Hartree
140 C16 Ryd(3p) 0.002985313 - 0.725733698 Hartree
141 C16 Val(2p) 1.107708819 - -0.050642065 Hartree
142 C16 Ryd(3p) 0.001682108 - 0.576570208 Hartree
143 C16 Val(2p) 1.229995359 - -0.075168352 Hartree
144 C16 Ryd(3p) 0.002869999 - 0.703382812 Hartree
145 C16 Ryd(3d) 0.000303097 - 1.962670943 Hartree
146 C16 Ryd(3d) 0.001373726 - 2.167962478 Hartree
147 C16 Ryd(3d) 0.001138440 - 2.185074416 Hartree
148 C16 Ryd(3d) 0.001060224 - 2.184769614 Hartree
149 C16 Ryd(3d) 0.000258437 - 1.937503379 Hartree
150 H17 Val(1s) 0.746949867 - 0.115105948 Hartree
151 H17 Ryd(2s) 0.001586707 - 0.688060875 Hartree
152 H18 Val(1s) 0.758071527 - 0.107646953 Hartree
153 H18 Ryd(2s) 0.000968266 - 0.707464164 Hartree
154 H19 Val(1s) 0.766166816 - 0.099543059 Hartree
155 H19 Ryd(2s) 0.000857293 - 0.700350210 Hartree
156 C20 Cor(1s) 1.999994368 - -10.178978868 Hartree
157 C20 Val(2s) 1.087525352 - -0.175743605 Hartree
158 C20 Ryd(3s) 0.000480425 - 1.410324003 Hartree
159 C20 Ryd(4s) 0.000024007 - 4.201305263 Hartree
160 C20 Val(2p) 1.116131228 - -0.062331930 Hartree
161 C20 Ryd(3p) 0.001651958 - 0.607223272 Hartree
162 C20 Val(2p) 1.241985972 - -0.085662351 Hartree
163 C20 Ryd(3p) 0.002055618 - 0.730168492 Hartree
164 C20 Val(2p) 1.222675076 - -0.079663529 Hartree
165 C20 Ryd(3p) 0.002337879 - 0.722680156 Hartree
166 C20 Ryd(3d) 0.000345110 - 1.951854356 Hartree
167 C20 Ryd(3d) 0.001020680 - 2.151871025 Hartree
168 C20 Ryd(3d) 0.000822809 - 2.021504960 Hartree
169 C20 Ryd(3d) 0.001256747 - 2.194782478 Hartree
170 C20 Ryd(3d) 0.000814561 - 2.056322901 Hartree
171 H21 Val(1s) 0.761254870 - 0.098493541 Hartree
172 H21 Ryd(2s) 0.000918112 - 0.699024191 Hartree
173 H22 Val(1s) 0.761046799 - 0.096169806 Hartree
174 H22 Ryd(2s) 0.001051809 - 0.677838563 Hartree
175 H23 Val(1s) 0.766571086 - 0.102160270 Hartree
176 H23 Ryd(2s) 0.000728245 - 0.740841789 Hartree
177 C24 Cor(1s) 1.999994390 - -10.178808858 Hartree
178 C24 Val(2s) 1.089380991 - -0.177024477 Hartree
179 C24 Ryd(3s) 0.000491114 - 1.415886664 Hartree
180 C24 Ryd(4s) 0.000022750 - 4.191296472 Hartree
181 C24 Val(2p) 1.247968755 - -0.085832667 Hartree
182 C24 Ryd(3p) 0.002445895 - 0.753226401 Hartree
183 C24 Val(2p) 1.203555408 - -0.078887690 Hartree
184 C24 Ryd(3p) 0.001765164 - 0.691567007 Hartree
185 C24 Val(2p) 1.131818194 - -0.064329891 Hartree
186 C24 Ryd(3p) 0.001659009 - 0.627708385 Hartree
187 C24 Ryd(3d) 0.000329674 - 1.927179876 Hartree
188 C24 Ryd(3d) 0.001293475 - 2.160671030 Hartree
189 C24 Ryd(3d) 0.000652292 - 2.093108620 Hartree
190 C24 Ryd(3d) 0.001427725 - 2.164988572 Hartree
191 C24 Ryd(3d) 0.000576218 - 2.020692102 Hartree
192 H25 Val(1s) 0.760947099 - 0.097542637 Hartree
193 H25 Ryd(2s) 0.000987233 - 0.675737998 Hartree
194 H26 Val(1s) 0.759662788 - 0.100059720 Hartree
195 H26 Ryd(2s) 0.000913318 - 0.702506623 Hartree
196 H27 Val(1s) 0.763317489 - 0.102477683 Hartree
197 H27 Ryd(2s) 0.000705354 - 0.742109426 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999993703 - -10.202913831 Hartree
2 CR(1)C2 s(100.00%) 1.999993024 - -10.195621645 Hartree
3 CR(1)C3 s(100.00%) 1.999994616 - -10.263875413 Hartree
4 CR(1)C4 s(100.00%) 1.999993857 - -10.186766318 Hartree
5 CR(1)C5 s(100.00%) 1.999992934 - -10.193534196 Hartree
6 CR(1)C6 s(100.00%) 1.999993982 - -10.186468851 Hartree
7 CR(1)C7 s(100.00%) 1.999993984 - -10.190080861 Hartree
8 CR(1)O15 s(100.00%) 1.999997732 - -19.133022136 Hartree
9 CR(1)C16 s(100.00%) 1.999994342 - -10.173629507 Hartree
10 CR(1)C20 s(100.00%) 1.999994368 - -10.178978868 Hartree
11 CR(1)C24 s(100.00%) 1.999994390 - -10.178808858 Hartree
12 LP(1)O15 s(55.31%)p0.81(44.63%)d0.00(0.06%) 1.975444241 - -0.526836805 Hartree
13 LP(2)O15 s(0.01%)p99.99(99.81%)d17.68(0.18%) 1.872005055 - -0.247092523 Hartree
14 BD(1)C1(C2) 1s(23.68%)p3.22(76.26%)d0.00(0.06%) 0.989187815 - -0.070315917 Hartree
15 BD(1)C2(C1) 2s(24.61%)p3.06(75.34%)d0.00(0.05%) 1.002218483 - -0.068815219 Hartree
16 BD(1)C1(C5) 1s(23.74%)p3.21(76.20%)d0.00(0.05%) 1.007265139 - -0.073854097 Hartree
17 BD(1)C5(C1) 5s(24.71%)p3.04(75.23%)d0.00(0.06%) 0.986356119 - -0.065169784 Hartree
18 BD(1)C1(C20) 1s(26.42%)p2.78(73.53%)d0.00(0.05%) 1.024197522 - -0.074590456 Hartree
19 BD(1)C20(C1) 20s(29.26%)p2.42(70.68%)d0.00(0.06%) 0.976275981 - -0.054798059 Hartree
20 BD(1)C1(C24) 1s(26.01%)p2.84(73.94%)d0.00(0.05%) 1.022942298 - -0.075225544 Hartree
21 BD(1)C24(C1) 24s(29.20%)p2.42(70.74%)d0.00(0.06%) 0.976784434 - -0.056369031 Hartree
22 BD(1)C2(C3) 2s(22.61%)p3.42(77.32%)d0.00(0.07%) 1.074769837 - -0.080732030 Hartree
23 BD(1)C3(C2) 3s(34.44%)p1.90(65.49%)d0.00(0.06%) 0.978487744 - -0.058964800 Hartree
24 BD(1)C2(C7) 2s(23.19%)p3.31(76.76%)d0.00(0.05%) 1.014736416 - -0.076517315 Hartree
25 BD(1)C7(C2) 7s(25.89%)p2.86(74.05%)d0.00(0.06%) 0.962469745 - -0.064938018 Hartree
26 BD(1)C2(C16) 2s(29.38%)p2.40(70.58%)d0.00(0.04%) 1.038818357 - -0.071188958 Hartree
27 BD(1)C16(C2) 16s(29.26%)p2.42(70.68%)d0.00(0.06%) 0.962681514 - -0.036521257 Hartree
28 BD(1)C3(C4) 3s(33.39%)p1.99(66.55%)d0.00(0.06%) 0.990232380 - -0.070737594 Hartree
29 BD(1)C4(C3) 4s(24.29%)p3.11(75.65%)d0.00(0.07%) 1.063770272 - -0.082433024 Hartree
30 BD(1)C3(O15) 3s(32.09%)p2.11(67.75%)d0.00(0.16%) 0.677498165 - 0.105526350 Hartree
31 BD(1)O15(C3) 15s(44.65%)p1.23(55.04%)d0.01(0.31%) 1.332767846 - -0.397291712 Hartree
32 BD(2)C3(O15) 3s(0.00%)p1.00(99.78%)d0.00(0.22%) 0.713689032 - -0.100603413 Hartree
33 BD(2)O15(C3) 15s(0.00%)p1.00(99.71%)d0.00(0.29%) 1.357947035 - -0.230662535 Hartree
34 BD(1)C4(C5) 4s(27.18%)p2.68(72.77%)d0.00(0.06%) 0.996027417 - -0.064282942 Hartree
35 BD(1)C5(C4) 5s(24.53%)p3.07(75.41%)d0.00(0.06%) 0.993454049 - -0.066597073 Hartree
36 BD(1)C4(H13) 4s(24.00%)p3.16(75.92%)d0.00(0.08%) 1.245205044 - -0.121683731 Hartree
37 BD(1)H13(C4) 13s(100.00%) 0.733610711 - 0.106371222 Hartree
38 BD(1)C4(H14) 4s(24.39%)p3.10(75.53%)d0.00(0.08%) 1.247699973 - -0.122158479 Hartree
39 BD(1)H14(C4) 14s(100.00%) 0.736769424 - 0.107039812 Hartree
40 BD(1)C5(C6) 5s(24.69%)p3.05(75.26%)d0.00(0.06%) 1.004521953 - -0.067908620 Hartree
41 BD(1)C6(C5) 6s(26.30%)p2.80(73.65%)d0.00(0.06%) 0.988992386 - -0.061043364 Hartree
42 BD(1)C5(H12) 5s(25.73%)p2.88(74.19%)d0.00(0.08%) 1.257221799 - -0.117355310 Hartree
43 BD(1)H12(C5) 12s(100.00%) 0.744269064 - 0.125908089 Hartree
44 BD(1)C6(C7) 6s(25.35%)p2.94(74.59%)d0.00(0.06%) 0.992985438 - -0.066529284 Hartree
45 BD(1)C7(C6) 7s(25.97%)p2.85(73.98%)d0.00(0.06%) 1.002629719 - -0.069944769 Hartree
46 BD(1)C6(H10) 6s(24.03%)p3.16(75.88%)d0.00(0.09%) 1.239428092 - -0.110629242 Hartree
47 BD(1)H10(C6) 10s(100.00%) 0.756783286 - 0.111051389 Hartree
48 BD(1)C6(H11) 6s(24.17%)p3.13(75.74%)d0.00(0.08%) 1.240614474 - -0.110852256 Hartree
49 BD(1)H11(C6) 11s(100.00%) 0.757131513 - 0.110887561 Hartree
50 BD(1)C7(H8) 7s(23.67%)p3.22(76.24%)d0.00(0.08%) 1.240953643 - -0.112723188 Hartree
51 BD(1)H8(C7) 8s(100.00%) 0.752451862 - 0.109684383 Hartree
52 BD(1)C7(H9) 7s(24.33%)p3.11(75.59%)d0.00(0.09%) 1.247761542 - -0.114426096 Hartree
53 BD(1)H9(C7) 9s(100.00%) 0.748982776 - 0.115688521 Hartree
54 BD(1)C16(H17) 16s(23.61%)p3.23(76.30%)d0.00(0.08%) 1.246709220 - -0.105207267 Hartree
55 BD(1)H17(C16) 17s(100.00%) 0.746947274 - 0.116203201 Hartree
56 BD(1)C16(H18) 16s(23.53%)p3.25(76.38%)d0.00(0.08%) 1.235928097 - -0.105000105 Hartree
57 BD(1)H18(C16) 18s(100.00%) 0.758071147 - 0.108062728 Hartree
58 BD(1)C16(H19) 16s(23.56%)p3.24(76.36%)d0.00(0.09%) 1.228451414 - -0.105478049 Hartree
59 BD(1)H19(C16) 19s(100.00%) 0.766166576 - 0.099869986 Hartree
60 BD(1)C20(H21) 20s(23.38%)p3.27(76.54%)d0.00(0.09%) 1.233784314 - -0.111885400 Hartree
61 BD(1)H21(C20) 21s(100.00%) 0.761254416 - 0.098946424 Hartree
62 BD(1)C20(H22) 20s(23.17%)p3.31(76.74%)d0.00(0.09%) 1.233186815 - -0.112371328 Hartree
63 BD(1)H22(C20) 22s(100.00%) 0.761046134 - 0.096715562 Hartree
64 BD(1)C20(H23) 20s(24.12%)p3.14(75.79%)d0.00(0.09%) 1.230145410 - -0.109530474 Hartree
65 BD(1)H23(C20) 23s(100.00%) 0.766571039 - 0.102304776 Hartree
66 BD(1)C24(H25) 24s(23.30%)p3.29(76.61%)d0.00(0.09%) 1.234129219 - -0.112423714 Hartree
67 BD(1)H25(C24) 25s(100.00%) 0.760946554 - 0.098037094 Hartree
68 BD(1)C24(H26) 24s(23.39%)p3.27(76.52%)d0.00(0.09%) 1.235197850 - -0.111692074 Hartree
69 BD(1)H26(C24) 26s(100.00%) 0.759662260 - 0.100549636 Hartree
70 BD(1)C24(H27) 24s(24.03%)p3.16(75.88%)d0.00(0.09%) 1.231778865 - -0.110944247 Hartree
71 BD(1)H27(C24) 27s(100.00%) 0.763317281 - 0.102781379 Hartree
72 RY(1)C1 s(0.07%)p99.99(90.13%)d99.99(9.80%) 0.002985468 - 1.238073225 Hartree
73 RY(2)C1 s(0.71%)p99.99(92.06%)d10.26(7.24%) 0.002478972 - 1.080622369 Hartree
74 RY(3)C1 s(0.71%)p99.99(87.54%)d16.51(11.75%) 0.001741064 - 1.112445956 Hartree
75 RY(4)C1 s(86.82%)p0.02(1.87%)d0.13(11.31%) 0.000714103 - 1.813216674 Hartree
76 RY(5)C1 s(0.06%)p0.87(0.05%)d99.99(99.89%) 0.000425717 - 1.968237744 Hartree
77 RY(6)C1 s(2.49%)p0.11(0.27%)d39.10(97.24%) 0.000380919 - 2.057355169 Hartree
78 RY(7)C1 s(0.01%)p99.99(9.80%)d99.99(90.19%) 0.000243873 - 2.165087258 Hartree
79 RY(8)C1 s(1.34%)p8.90(11.92%)d64.71(86.74%) 0.000232055 - 2.147271534 Hartree
80 RY(9)C1 s(17.69%)p0.31(5.53%)d4.34(76.78%) 0.000145346 - 2.453001331 Hartree
81 RY(10)C1 s(90.26%)p0.01(0.88%)d0.10(8.87%) 0.000007655 - 3.921163726 Hartree
82 RY(1)C2 s(2.33%)p39.74(92.66%)d2.15(5.00%) 0.003856801 - 1.057596149 Hartree
83 RY(2)C2 s(0.57%)p99.99(85.75%)d24.17(13.69%) 0.002138055 - 1.380330554 Hartree
84 RY(3)C2 s(0.51%)p99.99(87.18%)d24.22(12.31%) 0.001765420 - 1.114402843 Hartree
85 RY(4)C2 s(87.62%)p0.03(2.36%)d0.11(10.02%) 0.000823948 - 1.943433722 Hartree
86 RY(5)C2 s(0.71%)p1.33(0.94%)d99.99(98.35%) 0.000424020 - 2.057475374 Hartree
87 RY(6)C2 s(1.05%)p0.65(0.68%)d93.85(98.27%) 0.000318555 - 1.995983078 Hartree
88 RY(7)C2 s(0.50%)p17.12(8.52%)d99.99(90.98%) 0.000251108 - 2.141559683 Hartree
89 RY(8)C2 s(7.24%)p1.77(12.85%)d11.04(79.91%) 0.000194269 - 2.153520735 Hartree
90 RY(9)C2 s(1.40%)p6.41(8.97%)d64.07(89.63%) 0.000151593 - 2.188687528 Hartree
91 RY(10)C2 s(98.29%)p0.00(0.08%)d0.02(1.63%) 0.000032896 - 4.248462775 Hartree
92 RY(1)C3 s(21.43%)p3.67(78.54%)d0.00(0.03%) 0.019718632 - 0.768851160 Hartree
93 RY(2)C3 s(0.10%)p99.99(51.41%)d99.99(48.49%) 0.005803487 - 1.633459551 Hartree
94 RY(3)C3 s(6.92%)p9.94(68.71%)d3.53(24.38%) 0.003455036 - 1.119574052 Hartree
95 RY(4)C3 s(56.91%)p0.41(23.25%)d0.35(19.84%) 0.002085941 - 1.512613858 Hartree
96 RY(5)C3 s(7.57%)p6.04(45.76%)d6.16(46.67%) 0.001365292 - 1.733650692 Hartree
97 RY(6)C3 s(19.92%)p0.10(1.99%)d3.92(78.08%) 0.000403060 - 2.428991947 Hartree
98 RY(7)C3 s(1.02%)p0.07(0.07%)d96.59(98.90%) 0.000293917 - 1.953117798 Hartree
99 RY(8)C3 s(47.45%)p0.06(2.66%)d1.05(49.89%) 0.000051550 - 3.402345175 Hartree
100 RY(9)C3 s(15.27%)p1.41(21.48%)d4.14(63.25%) 0.000045890 - 2.179338279 Hartree
101 RY(10)C3 s(23.49%)p0.28(6.55%)d2.98(69.96%) 0.000013968 - 2.477307429 Hartree
102 RY(1)C4 s(3.04%)p28.90(87.99%)d2.95(8.97%) 0.002776852 - 1.126379232 Hartree
103 RY(2)C4 s(1.59%)p58.58(93.18%)d3.29(5.23%) 0.001950105 - 0.799872096 Hartree
104 RY(3)C4 s(21.73%)p3.32(72.25%)d0.28(6.02%) 0.001740031 - 1.030290263 Hartree
105 RY(4)C4 s(57.32%)p0.27(15.54%)d0.47(27.14%) 0.000498734 - 1.676761355 Hartree
106 RY(5)C4 s(0.04%)p7.09(0.31%)d99.99(99.65%) 0.000159576 - 1.866668279 Hartree
107 RY(6)C4 s(16.98%)p0.40(6.79%)d4.49(76.23%) 0.000106639 - 2.224901104 Hartree
108 RY(7)C4 s(1.44%)p7.43(10.69%)d61.05(87.87%) 0.000042759 - 2.029769846 Hartree
109 RY(8)C4 s(4.50%)p0.14(0.61%)d21.08(94.88%) 0.000023141 - 2.124665289 Hartree
110 RY(9)C4 s(10.62%)p0.78(8.34%)d7.63(81.04%) 0.000018242 - 2.235158112 Hartree
111 RY(10)C4 s(82.87%)p0.05(4.43%)d0.15(12.69%) 0.000004397 - 3.605384353 Hartree
112 RY(1)C5 s(5.05%)p15.81(79.79%)d3.00(15.16%) 0.002763465 - 1.304223988 Hartree
113 RY(2)C5 s(0.11%)p99.99(93.09%)d61.49(6.80%) 0.002178579 - 0.857812109 Hartree
114 RY(3)C5 s(0.24%)p99.99(80.67%)d79.82(19.09%) 0.001034619 - 1.062000452 Hartree
115 RY(4)C5 s(92.34%)p0.03(2.62%)d0.05(5.04%) 0.000654447 - 2.138258186 Hartree
116 RY(5)C5 s(0.12%)p16.87(2.01%)d99.99(97.87%) 0.000302656 - 1.961196794 Hartree
117 RY(6)C5 s(0.14%)p19.95(2.74%)d99.99(97.12%) 0.000283145 - 1.970207954 Hartree
118 RY(7)C5 s(0.08%)p66.15(5.15%)d99.99(94.78%) 0.000111481 - 2.167124930 Hartree
119 RY(8)C5 s(0.41%)p43.10(17.83%)d99.99(81.75%) 0.000072536 - 1.938862033 Hartree
120 RY(9)C5 s(30.52%)p0.40(12.06%)d1.88(57.42%) 0.000030105 - 2.438079211 Hartree
121 RY(10)C5 s(71.34%)p0.06(3.94%)d0.35(24.72%) 0.000006273 - 3.675907235 Hartree
122 RY(1)C6 s(0.74%)p99.99(91.74%)d10.23(7.52%) 0.003776437 - 1.185141477 Hartree
123 RY(2)C6 s(5.04%)p15.49(78.03%)d3.36(16.93%) 0.001422368 - 0.961087477 Hartree
124 RY(3)C6 s(25.66%)p2.43(62.36%)d0.47(11.98%) 0.000620051 - 1.131979966 Hartree
125 RY(4)C6 s(63.12%)p0.51(32.32%)d0.07(4.56%) 0.000545306 - 1.438851589 Hartree
126 RY(5)C6 s(1.15%)p0.76(0.87%)d85.16(97.98%) 0.000214758 - 1.872178985 Hartree
127 RY(6)C6 s(1.58%)p2.85(4.50%)d59.52(93.92%) 0.000057428 - 2.179332878 Hartree
128 RY(7)C6 s(8.84%)p2.06(18.20%)d8.25(72.96%) 0.000041343 - 1.977371719 Hartree
129 RY(8)C6 s(2.40%)p0.55(1.31%)d40.20(96.30%) 0.000017579 - 2.064470051 Hartree
130 RY(9)C6 s(7.75%)p0.89(6.90%)d11.01(85.35%) 0.000007509 - 2.214611733 Hartree
131 RY(10)C6 s(83.87%)p0.05(3.92%)d0.15(12.21%) 0.000001290 - 3.678128130 Hartree
132 RY(1)C7 s(0.09%)p99.99(90.45%)d99.99(9.46%) 0.003044602 - 1.189766792 Hartree
133 RY(2)C7 s(1.30%)p65.24(84.63%)d10.85(14.07%) 0.001655603 - 0.890529829 Hartree
134 RY(3)C7 s(40.81%)p1.24(50.43%)d0.21(8.75%) 0.000843215 - 1.213730432 Hartree
135 RY(4)C7 s(55.94%)p0.57(31.82%)d0.22(12.24%) 0.000513808 - 1.462406722 Hartree
136 RY(5)C7 s(0.00%)p1.00(0.61%)d99.99(99.39%) 0.000248968 - 1.897934292 Hartree
137 RY(6)C7 s(7.34%)p2.61(19.20%)d10.00(73.46%) 0.000054092 - 1.983206472 Hartree
138 RY(7)C7 s(2.98%)p2.36(7.03%)d30.24(90.00%) 0.000034623 - 2.146331650 Hartree
139 RY(8)C7 s(0.67%)p1.40(0.94%)d99.99(98.39%) 0.000020075 - 2.092723246 Hartree
140 RY(9)C7 s(0.64%)p20.83(13.27%)d99.99(86.09%) 0.000011887 - 1.926826948 Hartree
141 RY(10)C7 s(90.37%)p0.02(1.77%)d0.09(7.86%) 0.000001775 - 3.932774622 Hartree
142 RY(1)H8 s(100.00%) 0.001107830 - 0.685399231 Hartree
143 RY(1)H9 s(100.00%) 0.001159195 - 0.659418491 Hartree
144 RY(1)H10 s(100.00%) 0.000894338 - 0.679902455 Hartree
145 RY(1)H11 s(100.00%) 0.001075985 - 0.663344539 Hartree
146 RY(1)H12 s(100.00%) 0.001245292 - 0.613758008 Hartree
147 RY(1)H13 s(100.00%) 0.000946382 - 0.685031280 Hartree
148 RY(1)H14 s(100.00%) 0.001068801 - 0.668948594 Hartree
149 RY(1)O15 s(0.04%)p99.99(99.29%)d17.40(0.67%) 0.003080148 - 1.162856020 Hartree
150 RY(2)O15 s(82.89%)p0.12(9.86%)d0.09(7.25%) 0.000376938 - 2.475818436 Hartree
151 RY(3)O15 s(0.28%)p99.99(94.10%)d20.41(5.62%) 0.000127450 - 1.094584552 Hartree
152 RY(4)O15 s(49.88%)p0.65(32.21%)d0.36(17.91%) 0.000064011 - 2.166536986 Hartree
153 RY(5)O15 s(20.28%)p1.87(37.91%)d2.06(41.81%) 0.000018677 - 1.775598935 Hartree
154 RY(6)O15 s(8.01%)p1.19(9.51%)d10.29(82.47%) 0.000013703 - 2.243757455 Hartree
155 RY(7)O15 s(1.69%)p0.65(1.10%)d57.42(97.20%) 0.000006018 - 1.904274437 Hartree
156 RY(8)O15 s(5.92%)p0.57(3.36%)d15.32(90.72%) 0.000004541 - 2.153191610 Hartree
157 RY(9)O15 s(6.06%)p1.60(9.71%)d13.90(84.23%) 0.000002478 - 2.019455037 Hartree
158 RY(10)O15 s(24.97%)p0.15(3.76%)d2.85(71.27%) 0.000001359 - 2.964205333 Hartree
159 RY(1)C16 s(1.01%)p94.84(95.36%)d3.61(3.63%) 0.003844387 - 0.804015589 Hartree
160 RY(2)C16 s(0.02%)p99.99(92.01%)d99.99(7.97%) 0.002416904 - 0.847968528 Hartree
161 RY(3)C16 s(28.98%)p2.33(67.51%)d0.12(3.51%) 0.000702502 - 0.870836816 Hartree
162 RY(4)C16 s(35.57%)p0.29(10.41%)d1.52(54.02%) 0.000103992 - 1.801742460 Hartree
163 RY(5)C16 s(36.43%)p0.53(19.47%)d1.21(44.10%) 0.000038389 - 2.010606928 Hartree
164 RY(6)C16 s(8.93%)p0.29(2.63%)d9.91(88.44%) 0.000012274 - 2.118892228 Hartree
165 RY(7)C16 s(20.15%)p0.32(6.37%)d3.65(73.48%) 0.000009808 - 2.188600176 Hartree
166 RY(8)C16 s(33.50%)p0.02(0.66%)d1.97(65.83%) 0.000008603 - 2.645900281 Hartree
167 RY(9)C16 s(2.11%)p0.77(1.63%)d45.55(96.25%) 0.000005083 - 1.991977953 Hartree
168 RY(10)C16 s(33.34%)p0.13(4.21%)d1.87(62.45%) 0.000002195 - 2.757631257 Hartree
169 RY(1)H17 s(100.00%) 0.001589301 - 0.686963622 Hartree
170 RY(1)H18 s(100.00%) 0.000968646 - 0.707048388 Hartree
171 RY(1)H19 s(100.00%) 0.000857533 - 0.700023283 Hartree
172 RY(1)C20 s(0.39%)p99.99(91.60%)d20.67(8.01%) 0.002628534 - 0.897185473 Hartree
173 RY(2)C20 s(0.08%)p99.99(89.45%)d99.99(10.47%) 0.002089202 - 0.907265037 Hartree
174 RY(3)C20 s(48.03%)p1.04(49.79%)d0.05(2.18%) 0.000839227 - 1.063155407 Hartree
175 RY(4)C20 s(49.95%)p0.95(47.51%)d0.05(2.54%) 0.000109206 - 1.262581072 Hartree
176 RY(5)C20 s(0.24%)p34.52(8.36%)d99.99(91.40%) 0.000025528 - 1.842885092 Hartree
177 RY(6)C20 s(7.12%)p0.91(6.48%)d12.13(86.40%) 0.000016549 - 1.980441069 Hartree
178 RY(7)C20 s(2.65%)p0.82(2.16%)d35.97(95.19%) 0.000011506 - 2.086892342 Hartree
179 RY(8)C20 s(12.72%)p0.02(0.26%)d6.84(87.02%) 0.000006795 - 2.342633100 Hartree
180 RY(9)C20 s(1.08%)p1.64(1.76%)d90.38(97.16%) 0.000006992 - 2.013226826 Hartree
181 RY(10)C20 s(77.82%)p0.04(2.87%)d0.25(19.31%) 0.000001364 - 3.636955333 Hartree
182 RY(1)H21 s(100.00%) 0.000918566 - 0.698571308 Hartree
183 RY(1)H22 s(100.00%) 0.001052473 - 0.677292808 Hartree
184 RY(1)H23 s(100.00%) 0.000728293 - 0.740697282 Hartree
185 RY(1)C24 s(0.25%)p99.99(92.02%)d30.90(7.73%) 0.002617633 - 0.892361581 Hartree
186 RY(2)C24 s(0.02%)p99.99(88.49%)d99.99(11.49%) 0.001945163 - 0.929300227 Hartree
187 RY(3)C24 s(56.68%)p0.72(40.87%)d0.04(2.44%) 0.000777863 - 1.144696572 Hartree
188 RY(4)C24 s(41.32%)p1.33(54.79%)d0.09(3.89%) 0.000091738 - 1.238118131 Hartree
189 RY(5)C24 s(0.69%)p13.09(9.05%)d99.99(90.26%) 0.000025742 - 1.845140157 Hartree
190 RY(6)C24 s(4.07%)p1.48(6.01%)d22.10(89.93%) 0.000014401 - 1.931700895 Hartree
191 RY(7)C24 s(0.92%)p1.90(1.74%)d99.99(97.35%) 0.000009993 - 2.044086798 Hartree
192 RY(8)C24 s(1.37%)p1.02(1.40%)d70.92(97.23%) 0.000007638 - 2.108230430 Hartree
193 RY(9)C24 s(3.87%)p0.72(2.78%)d24.13(93.36%) 0.000004848 - 2.067812759 Hartree
194 RY(10)C24 s(90.88%)p0.03(3.11%)d0.07(6.01%) 0.000001276 - 3.830231919 Hartree
195 RY(1)H25 s(100.00%) 0.000987778 - 0.675243541 Hartree
196 RY(1)H26 s(100.00%) 0.000913845 - 0.702016707 Hartree
197 RY(1)H27 s(100.00%) 0.000705563 - 0.741805731 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999993703 - -10.202913831 Hartree
2 CR(1)C2 2 1.999993024 - -10.195621645 Hartree
3 CR(1)C3 3 1.999994616 - -10.263875413 Hartree
4 CR(1)C4 4 1.999993857 - -10.186766318 Hartree
5 CR(1)C5 5 1.999992934 - -10.193534196 Hartree
6 CR(1)C6 6 1.999993982 - -10.186468851 Hartree
7 CR(1)C7 7 1.999993984 - -10.190080861 Hartree
8 CR(1)O15 8 1.999997732 - -19.133022136 Hartree
9 CR(1)C16 9 1.999994342 - -10.173629507 Hartree
10 CR(1)C20 10 1.999994368 - -10.178978868 Hartree
11 CR(1)C24 11 1.999994390 - -10.178808858 Hartree
12 LP(1)O15 12 1.975444241 - -0.526836805 Hartree
13 LP(2)O15 13 1.872005055 - -0.247092523 Hartree
14 BD(1)C1-C2 14, 15 1.949588580 - -0.482705925 Hartree
15 BD(1)C1-C5 16, 17 1.961479696 - -0.482780159 Hartree
16 BD(1)C1-C20 18, 19 1.980232652 - -0.510216961 Hartree
17 BD(1)C1-C24 20, 21 1.980341094 - -0.508958878 Hartree
18 BD(1)C2-C3 22, 23 1.972006998 - -0.525031940 Hartree
19 BD(1)C2-C7 24, 25 1.952515180 - -0.488463335 Hartree
20 BD(1)C2-C16 26, 27 1.982561920 - -0.520484154 Hartree
21 BD(1)C3-C4 28, 29 1.984521016 - -0.530233076 Hartree
22 BD(1)C3-O15 30, 31 1.997503579 - -0.909238973 Hartree
23 BD(2)C3-O15 32, 33 1.989321735 - -0.365853224 Hartree
24 BD(1)C4-C5 34, 35 1.974925392 - -0.501555443 Hartree
25 BD(1)C4-H13 36, 37 1.968856796 - -0.471627907 Hartree
26 BD(1)C4-H14 38, 39 1.973704625 - -0.471827064 Hartree
27 BD(1)C5-C6 40, 41 1.978387441 - -0.495198891 Hartree
28 BD(1)C5-H12 42, 43 1.983720912 - -0.470749334 Hartree
29 BD(1)C6-C7 44, 45 1.985167311 - -0.495284415 Hartree
30 BD(1)C6-H10 46, 47 1.985798735 - -0.465244657 Hartree
31 BD(1)C6-H11 48, 49 1.987224890 - -0.465316043 Hartree
32 BD(1)C7-H8 50, 51 1.981684445 - -0.465505681 Hartree
33 BD(1)C7-H9 52, 53 1.986556520 - -0.466806407 Hartree
34 BD(1)C16-H17 54, 55 1.986715155 - -0.453594627 Hartree
35 BD(1)C16-H18 56, 57 1.987962416 - -0.456635530 Hartree
36 BD(1)C16-H19 58, 59 1.988649584 - -0.459309403 Hartree
37 BD(1)C20-H21 60, 61 1.988799722 - -0.463243941 Hartree
38 BD(1)C20-H22 62, 63 1.987880180 - -0.462701955 Hartree
39 BD(1)C20-H23 64, 65 1.990233047 - -0.468402378 Hartree
40 BD(1)C24-H25 66, 67 1.988855803 - -0.463146557 Hartree
41 BD(1)C24-H26 68, 69 1.988489385 - -0.462779198 Hartree
42 BD(1)C24-H27 70, 71 1.988705150 - -0.467820086 Hartree
43 BD*(1)C1-C2 0.041817719 - 0.343574790 Hartree
44 BD*(1)C1-C5 0.032141562 - 0.343756279 Hartree
45 BD*(1)C1-C20 0.020240851 - 0.380828445 Hartree
46 BD*(1)C1-C24 0.019385637 - 0.377364303 Hartree
47 BD*(1)C2-C3 0.081250583 - 0.385335110 Hartree
48 BD*(1)C2-C7 0.024690981 - 0.347008001 Hartree
49 BD*(1)C2-C16 0.018937951 - 0.412773939 Hartree
50 BD*(1)C3-C4 0.069481637 - 0.377062457 Hartree
51 BD*(1)C3-O15 0.012762432 - 0.617473611 Hartree
52 BD*(2)C3-O15 0.082314332 - 0.034587276 Hartree
53 BD*(1)C4-C5 0.014556074 - 0.370675428 Hartree
54 BD*(1)C4-H13 0.009958959 - 0.456315397 Hartree
55 BD*(1)C4-H14 0.010764773 - 0.456708398 Hartree
56 BD*(1)C5-C6 0.015126898 - 0.366246908 Hartree
57 BD*(1)C5-H12 0.017769950 - 0.479302112 Hartree
58 BD*(1)C6-C7 0.010447846 - 0.358810362 Hartree
59 BD*(1)C6-H10 0.010412643 - 0.465666805 Hartree
60 BD*(1)C6-H11 0.010521096 - 0.465351347 Hartree
61 BD*(1)C7-H8 0.011721060 - 0.462466876 Hartree
62 BD*(1)C7-H9 0.010187798 - 0.468068832 Hartree
63 BD*(1)C16-H17 0.006941339 - 0.464590562 Hartree
64 BD*(1)C16-H18 0.006036828 - 0.459698153 Hartree
65 BD*(1)C16-H19 0.005968406 - 0.453701340 Hartree
66 BD*(1)C20-H21 0.006239008 - 0.450304965 Hartree
67 BD*(1)C20-H22 0.006352769 - 0.447046189 Hartree
68 BD*(1)C20-H23 0.006483402 - 0.461176681 Hartree
69 BD*(1)C24-H25 0.006219969 - 0.448759936 Hartree
70 BD*(1)C24-H26 0.006370725 - 0.451636760 Hartree
71 BD*(1)C24-H27 0.006390996 - 0.459657218 Hartree
72 RY(1)C1 72 0.002985468 - 1.238073225 Hartree
73 RY(2)C1 73 0.002478972 - 1.080622369 Hartree
74 RY(3)C1 74 0.001741064 - 1.112445956 Hartree
75 RY(4)C1 75 0.000714103 - 1.813216674 Hartree
76 RY(5)C1 76 0.000425717 - 1.968237744 Hartree
77 RY(6)C1 77 0.000380919 - 2.057355169 Hartree
78 RY(7)C1 78 0.000243873 - 2.165087258 Hartree
79 RY(8)C1 79 0.000232055 - 2.147271534 Hartree
80 RY(9)C1 80 0.000145346 - 2.453001331 Hartree
81 RY(10)C1 81 0.000007655 - 3.921163726 Hartree
82 RY(1)C2 82 0.003856801 - 1.057596149 Hartree
83 RY(2)C2 83 0.002138055 - 1.380330554 Hartree
84 RY(3)C2 84 0.001765420 - 1.114402843 Hartree
85 RY(4)C2 85 0.000823948 - 1.943433722 Hartree
86 RY(5)C2 86 0.000424020 - 2.057475374 Hartree
87 RY(6)C2 87 0.000318555 - 1.995983078 Hartree
88 RY(7)C2 88 0.000251108 - 2.141559683 Hartree
89 RY(8)C2 89 0.000194269 - 2.153520735 Hartree
90 RY(9)C2 90 0.000151593 - 2.188687528 Hartree
91 RY(10)C2 91 0.000032896 - 4.248462775 Hartree
92 RY(1)C3 92 0.019718632 - 0.768851160 Hartree
93 RY(2)C3 93 0.005803487 - 1.633459551 Hartree
94 RY(3)C3 94 0.003455036 - 1.119574052 Hartree
95 RY(4)C3 95 0.002085941 - 1.512613858 Hartree
96 RY(5)C3 96 0.001365292 - 1.733650692 Hartree
97 RY(6)C3 97 0.000403060 - 2.428991947 Hartree
98 RY(7)C3 98 0.000293917 - 1.953117798 Hartree
99 RY(8)C3 99 0.000051550 - 3.402345175 Hartree
100 RY(9)C3 100 0.000045890 - 2.179338279 Hartree
101 RY(10)C3 101 0.000013968 - 2.477307429 Hartree
102 RY(1)C4 102 0.002776852 - 1.126379232 Hartree
103 RY(2)C4 103 0.001950105 - 0.799872096 Hartree
104 RY(3)C4 104 0.001740031 - 1.030290263 Hartree
105 RY(4)C4 105 0.000498734 - 1.676761355 Hartree
106 RY(5)C4 106 0.000159576 - 1.866668279 Hartree
107 RY(6)C4 107 0.000106639 - 2.224901104 Hartree
108 RY(7)C4 108 0.000042759 - 2.029769846 Hartree
109 RY(8)C4 109 0.000023141 - 2.124665289 Hartree
110 RY(9)C4 110 0.000018242 - 2.235158112 Hartree
111 RY(10)C4 111 0.000004397 - 3.605384353 Hartree
112 RY(1)C5 112 0.002763465 - 1.304223988 Hartree
113 RY(2)C5 113 0.002178579 - 0.857812109 Hartree
114 RY(3)C5 114 0.001034619 - 1.062000452 Hartree
115 RY(4)C5 115 0.000654447 - 2.138258186 Hartree
116 RY(5)C5 116 0.000302656 - 1.961196794 Hartree
117 RY(6)C5 117 0.000283145 - 1.970207954 Hartree
118 RY(7)C5 118 0.000111481 - 2.167124930 Hartree
119 RY(8)C5 119 0.000072536 - 1.938862033 Hartree
120 RY(9)C5 120 0.000030105 - 2.438079211 Hartree
121 RY(10)C5 121 0.000006273 - 3.675907235 Hartree
122 RY(1)C6 122 0.003776437 - 1.185141477 Hartree
123 RY(2)C6 123 0.001422368 - 0.961087477 Hartree
124 RY(3)C6 124 0.000620051 - 1.131979966 Hartree
125 RY(4)C6 125 0.000545306 - 1.438851589 Hartree
126 RY(5)C6 126 0.000214758 - 1.872178985 Hartree
127 RY(6)C6 127 0.000057428 - 2.179332878 Hartree
128 RY(7)C6 128 0.000041343 - 1.977371719 Hartree
129 RY(8)C6 129 0.000017579 - 2.064470051 Hartree
130 RY(9)C6 130 0.000007509 - 2.214611733 Hartree
131 RY(10)C6 131 0.000001290 - 3.678128130 Hartree
132 RY(1)C7 132 0.003044602 - 1.189766792 Hartree
133 RY(2)C7 133 0.001655603 - 0.890529829 Hartree
134 RY(3)C7 134 0.000843215 - 1.213730432 Hartree
135 RY(4)C7 135 0.000513808 - 1.462406722 Hartree
136 RY(5)C7 136 0.000248968 - 1.897934292 Hartree
137 RY(6)C7 137 0.000054092 - 1.983206472 Hartree
138 RY(7)C7 138 0.000034623 - 2.146331650 Hartree
139 RY(8)C7 139 0.000020075 - 2.092723246 Hartree
140 RY(9)C7 140 0.000011887 - 1.926826948 Hartree
141 RY(10)C7 141 0.000001775 - 3.932774622 Hartree
142 RY(1)H8 142 0.001107830 - 0.685399231 Hartree
143 RY(1)H9 143 0.001159195 - 0.659418491 Hartree
144 RY(1)H10 144 0.000894338 - 0.679902455 Hartree
145 RY(1)H11 145 0.001075985 - 0.663344539 Hartree
146 RY(1)H12 146 0.001245292 - 0.613758008 Hartree
147 RY(1)H13 147 0.000946382 - 0.685031280 Hartree
148 RY(1)H14 148 0.001068801 - 0.668948594 Hartree
149 RY(1)O15 149 0.003080148 - 1.162856020 Hartree
150 RY(2)O15 150 0.000376938 - 2.475818436 Hartree
151 RY(3)O15 151 0.000127450 - 1.094584552 Hartree
152 RY(4)O15 152 0.000064011 - 2.166536986 Hartree
153 RY(5)O15 153 0.000018677 - 1.775598935 Hartree
154 RY(6)O15 154 0.000013703 - 2.243757455 Hartree
155 RY(7)O15 155 0.000006018 - 1.904274437 Hartree
156 RY(8)O15 156 0.000004541 - 2.153191610 Hartree
157 RY(9)O15 157 0.000002478 - 2.019455037 Hartree
158 RY(10)O15 158 0.000001359 - 2.964205333 Hartree
159 RY(1)C16 159 0.003844387 - 0.804015589 Hartree
160 RY(2)C16 160 0.002416904 - 0.847968528 Hartree
161 RY(3)C16 161 0.000702502 - 0.870836816 Hartree
162 RY(4)C16 162 0.000103992 - 1.801742460 Hartree
163 RY(5)C16 163 0.000038389 - 2.010606928 Hartree
164 RY(6)C16 164 0.000012274 - 2.118892228 Hartree
165 RY(7)C16 165 0.000009808 - 2.188600176 Hartree
166 RY(8)C16 166 0.000008603 - 2.645900281 Hartree
167 RY(9)C16 167 0.000005083 - 1.991977953 Hartree
168 RY(10)C16 168 0.000002195 - 2.757631257 Hartree
169 RY(1)H17 169 0.001589301 - 0.686963622 Hartree
170 RY(1)H18 170 0.000968646 - 0.707048388 Hartree
171 RY(1)H19 171 0.000857533 - 0.700023283 Hartree
172 RY(1)C20 172 0.002628534 - 0.897185473 Hartree
173 RY(2)C20 173 0.002089202 - 0.907265037 Hartree
174 RY(3)C20 174 0.000839227 - 1.063155407 Hartree
175 RY(4)C20 175 0.000109206 - 1.262581072 Hartree
176 RY(5)C20 176 0.000025528 - 1.842885092 Hartree
177 RY(6)C20 177 0.000016549 - 1.980441069 Hartree
178 RY(7)C20 178 0.000011506 - 2.086892342 Hartree
179 RY(8)C20 179 0.000006795 - 2.342633100 Hartree
180 RY(9)C20 180 0.000006992 - 2.013226826 Hartree
181 RY(10)C20 181 0.000001364 - 3.636955333 Hartree
182 RY(1)H21 182 0.000918566 - 0.698571308 Hartree
183 RY(1)H22 183 0.001052473 - 0.677292808 Hartree
184 RY(1)H23 184 0.000728293 - 0.740697282 Hartree
185 RY(1)C24 185 0.002617633 - 0.892361581 Hartree
186 RY(2)C24 186 0.001945163 - 0.929300227 Hartree
187 RY(3)C24 187 0.000777863 - 1.144696572 Hartree
188 RY(4)C24 188 0.000091738 - 1.238118131 Hartree
189 RY(5)C24 189 0.000025742 - 1.845140157 Hartree
190 RY(6)C24 190 0.000014401 - 1.931700895 Hartree
191 RY(7)C24 191 0.000009993 - 2.044086798 Hartree
192 RY(8)C24 192 0.000007638 - 2.108230430 Hartree
193 RY(9)C24 193 0.000004848 - 2.067812759 Hartree
194 RY(10)C24 194 0.000001276 - 3.830231919 Hartree
195 RY(1)H25 195 0.000987778 - 0.675243541 Hartree
196 RY(1)H26 196 0.000913845 - 0.702016707 Hartree
197 RY(1)H27 197 0.000705563 - 0.741805731 Hartree

Quote

SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976