WebMO Job Summary

515469: C14H12 cis stilbene, 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 C14H12
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -540.701936646 Hartree
Dipole Moment 0.1962 Debye
Server batch (528509)
CPU time 598 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.6245230 0.05418825446
b 0.3850215 0.01284293483
c 0.3363586 0.01121971521

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -10.19711 Ha
2 - 2 - -10.19711 Ha
3 - 2 - -10.19207 Ha
4 - 2 - -10.1913 Ha
5 - 2 - -10.18868 Ha
6 - 2 - -10.18868 Ha
7 - 2 - -10.18821 Ha
8 - 2 - -10.18821 Ha
9 - 2 - -10.18768 Ha
10 - 2 - -10.18768 Ha
11 - 2 - -10.18758 Ha
12 - 2 - -10.18758 Ha
13 - 2 - -10.18568 Ha
14 - 2 - -10.18568 Ha
15 - 2 - -0.85717 Ha
16 - 2 - -0.84966 Ha
17 - 2 - -0.79334 Ha
18 - 2 - -0.75368 Ha
19 - 2 - -0.74239 Ha
20 - 2 - -0.73983 Ha
21 - 2 - -0.71066 Ha
22 - 2 - -0.62976 Ha
23 - 2 - -0.60505 Ha
24 - 2 - -0.59743 Ha
25 - 2 - -0.59169 Ha
26 - 2 - -0.54903 Ha
27 - 2 - -0.51805 Ha
28 - 2 - -0.49149 Ha
29 - 2 - -0.4731 Ha
30 - 2 - -0.46116 Ha
31 - 2 - -0.44921 Ha
32 - 2 - -0.43857 Ha
33 - 2 - -0.42583 Ha
34 - 2 - -0.41707 Ha
35 - 2 - -0.41676 Ha
36 - 2 - -0.40895 Ha
37 - 2 - -0.38164 Ha
38 - 2 - -0.36679 Ha
39 - 2 - -0.36405 Ha
40 - 2 - -0.34812 Ha
41 - 2 - -0.34137 Ha
42 - 2 - -0.3352 Ha
43 - 2 - -0.32942 Ha
44 - 2 - -0.2964 Ha
45 - 2 - -0.2555 Ha
46 - 2 - -0.25004 Ha
47 - 2 - -0.24491 Ha
48 - 2 - -0.20803 Ha
49 - 0 - -0.04229 Ha
50 - 0 - -0.00312 Ha
51 - 0 - 0.00841 Ha
52 - 0 - 0.01201 Ha
53 - 0 - 0.06587 Ha
54 - 0 - 0.09388 Ha
55 - 0 - 0.09978 Ha
56 - 0 - 0.11387 Ha
57 - 0 - 0.14057 Ha
58 - 0 - 0.15039 Ha
59 - 0 - 0.16167 Ha
60 - 0 - 0.16184 Ha
61 - 0 - 0.16575 Ha
62 - 0 - 0.17564 Ha
63 - 0 - 0.177 Ha
64 - 0 - 0.18946 Ha
65 - 0 - 0.19069 Ha
66 - 0 - 0.20313 Ha
67 - 0 - 0.21296 Ha
68 - 0 - 0.24712 Ha
69 - 0 - 0.28075 Ha
70 - 0 - 0.30252 Ha
71 - 0 - 0.30399 Ha
72 - 0 - 0.31148 Ha
73 - 0 - 0.31588 Ha
74 - 0 - 0.32771 Ha
75 - 0 - 0.33177 Ha
76 - 0 - 0.3438 Ha
77 - 0 - 0.40507 Ha
78 - 0 - 0.42699 Ha
79 - 0 - 0.43901 Ha
80 - 0 - 0.49952 Ha
81 - 0 - 0.51654 Ha
82 - 0 - 0.52762 Ha
83 - 0 - 0.52873 Ha
84 - 0 - 0.54276 Ha
85 - 0 - 0.54604 Ha
86 - 0 - 0.55286 Ha
87 - 0 - 0.56653 Ha
88 - 0 - 0.5701 Ha
89 - 0 - 0.57458 Ha
90 - 0 - 0.57921 Ha
91 - 0 - 0.58401 Ha
92 - 0 - 0.58842 Ha
93 - 0 - 0.59626 Ha
94 - 0 - 0.6021 Ha
95 - 0 - 0.60851 Ha
96 - 0 - 0.61402 Ha
97 - 0 - 0.61414 Ha
98 - 0 - 0.61774 Ha
99 - 0 - 0.62084 Ha
100 - 0 - 0.62493 Ha
101 - 0 - 0.63665 Ha
102 - 0 - 0.64156 Ha
103 - 0 - 0.65591 Ha
104 - 0 - 0.67086 Ha
105 - 0 - 0.6793 Ha
106 - 0 - 0.7025 Ha
107 - 0 - 0.7117 Ha
108 - 0 - 0.74525 Ha
109 - 0 - 0.77341 Ha
110 - 0 - 0.80144 Ha
111 - 0 - 0.83009 Ha
112 - 0 - 0.8332 Ha
113 - 0 - 0.83711 Ha
114 - 0 - 0.84036 Ha
115 - 0 - 0.84363 Ha
116 - 0 - 0.84653 Ha
117 - 0 - 0.84863 Ha
118 - 0 - 0.8638 Ha
119 - 0 - 0.8822 Ha
120 - 0 - 0.88962 Ha
121 - 0 - 0.89269 Ha
122 - 0 - 0.9109 Ha
123 - 0 - 0.91254 Ha
124 - 0 - 0.93711 Ha
125 - 0 - 0.93771 Ha
126 - 0 - 0.95237 Ha
127 - 0 - 0.98176 Ha
128 - 0 - 0.99053 Ha
129 - 0 - 0.99562 Ha
130 - 0 - 1.02635 Ha
131 - 0 - 1.02909 Ha
132 - 0 - 1.03129 Ha
133 - 0 - 1.06101 Ha
134 - 0 - 1.12567 Ha
135 - 0 - 1.1284 Ha
136 - 0 - 1.13203 Ha
137 - 0 - 1.15087 Ha
138 - 0 - 1.1646 Ha
139 - 0 - 1.19118 Ha
140 - 0 - 1.19472 Ha
141 - 0 - 1.20138 Ha
142 - 0 - 1.25985 Ha
143 - 0 - 1.26212 Ha
144 - 0 - 1.28433 Ha
145 - 0 - 1.29559 Ha
146 - 0 - 1.36502 Ha
147 - 0 - 1.4249 Ha
148 - 0 - 1.43138 Ha
149 - 0 - 1.44269 Ha
150 - 0 - 1.45193 Ha
151 - 0 - 1.45959 Ha
152 - 0 - 1.4671 Ha
153 - 0 - 1.48704 Ha
154 - 0 - 1.49033 Ha
155 - 0 - 1.49569 Ha
156 - 0 - 1.49675 Ha
157 - 0 - 1.51565 Ha
158 - 0 - 1.52022 Ha
159 - 0 - 1.55008 Ha
160 - 0 - 1.56362 Ha
161 - 0 - 1.64317 Ha
162 - 0 - 1.73077 Ha
163 - 0 - 1.76748 Ha
164 - 0 - 1.80394 Ha
165 - 0 - 1.81179 Ha
166 - 0 - 1.82731 Ha
167 - 0 - 1.8714 Ha
168 - 0 - 1.87788 Ha
169 - 0 - 1.89851 Ha
170 - 0 - 1.91127 Ha
171 - 0 - 1.9125 Ha
172 - 0 - 1.95085 Ha
173 - 0 - 1.96058 Ha
174 - 0 - 1.97541 Ha
175 - 0 - 1.99016 Ha
176 - 0 - 1.99019 Ha
177 - 0 - 2.01504 Ha
178 - 0 - 2.04746 Ha
179 - 0 - 2.05262 Ha
180 - 0 - 2.09149 Ha
181 - 0 - 2.1142 Ha
182 - 0 - 2.14468 Ha
183 - 0 - 2.14804 Ha
184 - 0 - 2.15239 Ha
185 - 0 - 2.15303 Ha
186 - 0 - 2.15847 Ha
187 - 0 - 2.20042 Ha
188 - 0 - 2.20721 Ha
189 - 0 - 2.2575 Ha
190 - 0 - 2.27938 Ha
191 - 0 - 2.29427 Ha
192 - 0 - 2.31453 Ha
193 - 0 - 2.31489 Ha
194 - 0 - 2.32165 Ha
195 - 0 - 2.32627 Ha
196 - 0 - 2.33542 Ha
197 - 0 - 2.46201 Ha
198 - 0 - 2.52933 Ha
199 - 0 - 2.55014 Ha
200 - 0 - 2.58271 Ha
201 - 0 - 2.58559 Ha
202 - 0 - 2.59613 Ha
203 - 0 - 2.5999 Ha
204 - 0 - 2.65391 Ha
205 - 0 - 2.65861 Ha
206 - 0 - 2.68448 Ha
207 - 0 - 2.72328 Ha
208 - 0 - 2.74052 Ha
209 - 0 - 2.74224 Ha
210 - 0 - 2.75132 Ha
211 - 0 - 2.75292 Ha
212 - 0 - 2.77546 Ha
213 - 0 - 2.79919 Ha
214 - 0 - 2.85681 Ha
215 - 0 - 2.89934 Ha
216 - 0 - 3.04664 Ha
217 - 0 - 3.07045 Ha
218 - 0 - 3.22114 Ha
219 - 0 - 3.41123 Ha
220 - 0 - 3.42977 Ha
221 - 0 - 4.09248 Ha
222 - 0 - 4.09281 Ha
223 - 0 - 4.10962 Ha
224 - 0 - 4.11999 Ha
225 - 0 - 4.12763 Ha
226 - 0 - 4.14831 Ha
227 - 0 - 4.18482 Ha
228 - 0 - 4.27784 Ha
229 - 0 - 4.33014 Ha
230 - 0 - 4.34905 Ha
231 - 0 - 4.38668 Ha
232 - 0 - 4.48493 Ha
233 - 0 - 4.6851 Ha
234 - 0 - 4.75527 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.21490  
2 C -0.21490  
3 C -0.08204  
4 C -0.21574  
5 C -0.23499  
6 C -0.23483  
7 C -0.23429  
8 C -0.21510  
9 H 0.24726  
10 H 0.23871  
11 H 0.23729  
12 H 0.23815  
13 H 0.23516  
14 H 0.23531  
15 C -0.08204  
16 C -0.21574  
17 C -0.23499  
18 C -0.23483  
19 C -0.23429  
20 C -0.21510  
21 H 0.24726  
22 H 0.23871  
23 H 0.23729  
24 H 0.23815  
25 H 0.23516  
26 H 0.23531  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999996292 - -10.191660409 Hartree
2 C1 Val(2s) 0.955852455 - -0.085301781 Hartree
3 C1 Ryd(3s) 0.001034948 - 1.142460179 Hartree
4 C1 Ryd(4s) 0.000065726 - 4.110408222 Hartree
5 C1 Val(2p) 1.010740607 - -0.091656840 Hartree
6 C1 Ryd(3p) 0.001400960 - 0.640555379 Hartree
7 C1 Val(2p) 1.090638287 - 0.002902284 Hartree
8 C1 Ryd(3p) 0.003529381 - 0.805689872 Hartree
9 C1 Val(2p) 1.143596070 - -0.032834356 Hartree
10 C1 Ryd(3p) 0.004548893 - 1.036867127 Hartree
11 C1 Ryd(3d) 0.000737112 - 2.079717039 Hartree
12 C1 Ryd(3d) 0.000176060 - 1.890735212 Hartree
13 C1 Ryd(3d) 0.000946779 - 2.337285488 Hartree
14 C1 Ryd(3d) 0.000669998 - 2.295253008 Hartree
15 C1 Ryd(3d) 0.000968106 - 2.242106270 Hartree
16 C2 Cor(1s) 1.999996292 - -10.191660409 Hartree
17 C2 Val(2s) 0.955852455 - -0.085301781 Hartree
18 C2 Ryd(3s) 0.001034948 - 1.142460179 Hartree
19 C2 Ryd(4s) 0.000065726 - 4.110408221 Hartree
20 C2 Val(2p) 1.010740607 - -0.091656840 Hartree
21 C2 Ryd(3p) 0.001400960 - 0.640555379 Hartree
22 C2 Val(2p) 1.090638287 - 0.002902284 Hartree
23 C2 Ryd(3p) 0.003529381 - 0.805689872 Hartree
24 C2 Val(2p) 1.143596070 - -0.032834356 Hartree
25 C2 Ryd(3p) 0.004548893 - 1.036867127 Hartree
26 C2 Ryd(3d) 0.000737112 - 2.079717039 Hartree
27 C2 Ryd(3d) 0.000176060 - 1.890735212 Hartree
28 C2 Ryd(3d) 0.000946779 - 2.337285488 Hartree
29 C2 Ryd(3d) 0.000669998 - 2.295253008 Hartree
30 C2 Ryd(3d) 0.000968106 - 2.242106270 Hartree
31 C3 Cor(1s) 1.999996278 - -10.197061794 Hartree
32 C3 Val(2s) 0.889376498 - -0.052559824 Hartree
33 C3 Ryd(3s) 0.000323137 - 1.059598884 Hartree
34 C3 Ryd(4s) 0.000075849 - 4.308075472 Hartree
35 C3 Val(2p) 1.026199002 - -0.075009817 Hartree
36 C3 Ryd(3p) 0.001174520 - 0.775452326 Hartree
37 C3 Val(2p) 1.082806834 - -0.008430228 Hartree
38 C3 Ryd(3p) 0.005065905 - 1.103940750 Hartree
39 C3 Val(2p) 1.069689659 - -0.018309958 Hartree
40 C3 Ryd(3p) 0.004111923 - 1.072358181 Hartree
41 C3 Ryd(3d) 0.000605788 - 2.049101581 Hartree
42 C3 Ryd(3d) 0.000602038 - 2.209183932 Hartree
43 C3 Ryd(3d) 0.000742763 - 2.365926691 Hartree
44 C3 Ryd(3d) 0.000638004 - 2.292591957 Hartree
45 C3 Ryd(3d) 0.000629174 - 2.251490540 Hartree
46 C4 Cor(1s) 1.999996433 - -10.187757258 Hartree
47 C4 Val(2s) 0.958128392 - -0.081240713 Hartree
48 C4 Ryd(3s) 0.000498315 - 1.233312926 Hartree
49 C4 Ryd(4s) 0.000065793 - 4.070970919 Hartree
50 C4 Val(2p) 1.033882157 - -0.087002016 Hartree
51 C4 Ryd(3p) 0.001434425 - 0.736168963 Hartree
52 C4 Val(2p) 1.062397054 - 0.004411282 Hartree
53 C4 Ryd(3p) 0.003291757 - 0.761041976 Hartree
54 C4 Val(2p) 1.148651599 - -0.045081184 Hartree
55 C4 Ryd(3p) 0.003984046 - 1.024041188 Hartree
56 C4 Ryd(3d) 0.000590078 - 2.046343796 Hartree
57 C4 Ryd(3d) 0.000723009 - 2.045282300 Hartree
58 C4 Ryd(3d) 0.000761955 - 2.340673729 Hartree
59 C4 Ryd(3d) 0.000604892 - 2.273392616 Hartree
60 C4 Ryd(3d) 0.000729068 - 2.103581752 Hartree
61 C5 Cor(1s) 1.999996363 - -10.188353222 Hartree
62 C5 Val(2s) 0.966291642 - -0.087646823 Hartree
63 C5 Ryd(3s) 0.000496191 - 1.311691425 Hartree
64 C5 Ryd(4s) 0.000051609 - 3.964988342 Hartree
65 C5 Val(2p) 1.018033535 - -0.078839522 Hartree
66 C5 Ryd(3p) 0.001360439 - 0.665347524 Hartree
67 C5 Val(2p) 1.184665254 - -0.036681865 Hartree
68 C5 Ryd(3p) 0.004941596 - 1.097003752 Hartree
69 C5 Val(2p) 1.052143638 - -0.010503412 Hartree
70 C5 Ryd(3p) 0.003532393 - 0.695402197 Hartree
71 C5 Ryd(3d) 0.000517597 - 1.935721755 Hartree
72 C5 Ryd(3d) 0.000614375 - 2.193226479 Hartree
73 C5 Ryd(3d) 0.000723654 - 2.286515137 Hartree
74 C5 Ryd(3d) 0.000871864 - 2.133320609 Hartree
75 C5 Ryd(3d) 0.000747419 - 2.206909821 Hartree
76 C6 Cor(1s) 1.999996380 - -10.188235699 Hartree
77 C6 Val(2s) 0.969086000 - -0.089806069 Hartree
78 C6 Ryd(3s) 0.000434778 - 1.302961097 Hartree
79 C6 Ryd(4s) 0.000049166 - 3.971050559 Hartree
80 C6 Val(2p) 1.017797317 - -0.078032597 Hartree
81 C6 Ryd(3p) 0.001512216 - 0.663539690 Hartree
82 C6 Val(2p) 1.116905932 - -0.013983287 Hartree
83 C6 Ryd(3p) 0.004313221 - 0.883719192 Hartree
84 C6 Val(2p) 1.117418004 - -0.033867049 Hartree
85 C6 Ryd(3p) 0.003855782 - 0.903542580 Hartree
86 C6 Ryd(3d) 0.000528010 - 2.018249994 Hartree
87 C6 Ryd(3d) 0.000595308 - 2.114331925 Hartree
88 C6 Ryd(3d) 0.000991945 - 2.250955255 Hartree
89 C6 Ryd(3d) 0.000702298 - 2.219134464 Hartree
90 C6 Ryd(3d) 0.000643489 - 2.137198762 Hartree
91 C7 Cor(1s) 1.999996370 - -10.187652915 Hartree
92 C7 Val(2s) 0.966662366 - -0.087333835 Hartree
93 C7 Ryd(3s) 0.000496607 - 1.294129210 Hartree
94 C7 Ryd(4s) 0.000054747 - 3.985793141 Hartree
95 C7 Val(2p) 1.041130915 - -0.084148518 Hartree
96 C7 Ryd(3p) 0.001598407 - 0.739602130 Hartree
97 C7 Val(2p) 1.070823247 - 0.002946599 Hartree
98 C7 Ryd(3p) 0.004047173 - 0.748320057 Hartree
99 C7 Val(2p) 1.141799171 - -0.042228504 Hartree
100 C7 Ryd(3p) 0.004200071 - 0.980076655 Hartree
101 C7 Ryd(3d) 0.000628242 - 2.051110670 Hartree
102 C7 Ryd(3d) 0.000761372 - 2.062329581 Hartree
103 C7 Ryd(3d) 0.000790055 - 2.299293751 Hartree
104 C7 Ryd(3d) 0.000599841 - 2.256516538 Hartree
105 C7 Ryd(3d) 0.000700217 - 2.093278903 Hartree
106 C8 Cor(1s) 1.999996128 - -10.185696179 Hartree
107 C8 Val(2s) 0.958978483 - -0.078000332 Hartree
108 C8 Ryd(3s) 0.000603616 - 1.227826103 Hartree
109 C8 Ryd(4s) 0.000062290 - 4.130212228 Hartree
110 C8 Val(2p) 1.014247703 - -0.074825258 Hartree
111 C8 Ryd(3p) 0.001452152 - 0.720108003 Hartree
112 C8 Val(2p) 1.190885552 - -0.037146468 Hartree
113 C8 Ryd(3p) 0.004562309 - 1.137793327 Hartree
114 C8 Val(2p) 1.037998604 - -0.007480841 Hartree
115 C8 Ryd(3p) 0.002876476 - 0.726926794 Hartree
116 C8 Ryd(3d) 0.000559558 - 1.966320777 Hartree
117 C8 Ryd(3d) 0.000615998 - 2.214232287 Hartree
118 C8 Ryd(3d) 0.000695755 - 2.308359247 Hartree
119 C8 Ryd(3d) 0.000843281 - 2.137654799 Hartree
120 C8 Ryd(3d) 0.000721466 - 2.206182457 Hartree
121 H9 Val(1s) 0.751805708 - 0.122025116 Hartree
122 H9 Ryd(2s) 0.000930929 - 0.655524207 Hartree
123 H10 Val(1s) 0.760449346 - 0.111560474 Hartree
124 H10 Ryd(2s) 0.000839510 - 0.579948704 Hartree
125 H11 Val(1s) 0.761902626 - 0.110199401 Hartree
126 H11 Ryd(2s) 0.000810672 - 0.577754071 Hartree
127 H12 Val(1s) 0.761003315 - 0.109972216 Hartree
128 H12 Ryd(2s) 0.000845981 - 0.578110306 Hartree
129 H13 Val(1s) 0.763781712 - 0.106321990 Hartree
130 H13 Ryd(2s) 0.001055883 - 0.588773161 Hartree
131 H14 Val(1s) 0.763432205 - 0.102607669 Hartree
132 H14 Ryd(2s) 0.001258506 - 0.626752956 Hartree
133 C15 Cor(1s) 1.999996278 - -10.197061794 Hartree
134 C15 Val(2s) 0.889376498 - -0.052559824 Hartree
135 C15 Ryd(3s) 0.000323137 - 1.059598884 Hartree
136 C15 Ryd(4s) 0.000075849 - 4.308075472 Hartree
137 C15 Val(2p) 1.026199002 - -0.075009817 Hartree
138 C15 Ryd(3p) 0.001174520 - 0.775452326 Hartree
139 C15 Val(2p) 1.082806834 - -0.008430228 Hartree
140 C15 Ryd(3p) 0.005065905 - 1.103940750 Hartree
141 C15 Val(2p) 1.069689659 - -0.018309958 Hartree
142 C15 Ryd(3p) 0.004111923 - 1.072358181 Hartree
143 C15 Ryd(3d) 0.000605788 - 2.049101581 Hartree
144 C15 Ryd(3d) 0.000602038 - 2.209183932 Hartree
145 C15 Ryd(3d) 0.000742763 - 2.365926691 Hartree
146 C15 Ryd(3d) 0.000638004 - 2.292591957 Hartree
147 C15 Ryd(3d) 0.000629174 - 2.251490540 Hartree
148 C16 Cor(1s) 1.999996433 - -10.187757258 Hartree
149 C16 Val(2s) 0.958128392 - -0.081240713 Hartree
150 C16 Ryd(3s) 0.000498315 - 1.233312926 Hartree
151 C16 Ryd(4s) 0.000065793 - 4.070970918 Hartree
152 C16 Val(2p) 1.033882157 - -0.087002016 Hartree
153 C16 Ryd(3p) 0.001434425 - 0.736168963 Hartree
154 C16 Val(2p) 1.062397054 - 0.004411282 Hartree
155 C16 Ryd(3p) 0.003291757 - 0.761041976 Hartree
156 C16 Val(2p) 1.148651599 - -0.045081184 Hartree
157 C16 Ryd(3p) 0.003984046 - 1.024041188 Hartree
158 C16 Ryd(3d) 0.000590078 - 2.046343796 Hartree
159 C16 Ryd(3d) 0.000723009 - 2.045282300 Hartree
160 C16 Ryd(3d) 0.000761955 - 2.340673729 Hartree
161 C16 Ryd(3d) 0.000604892 - 2.273392616 Hartree
162 C16 Ryd(3d) 0.000729068 - 2.103581752 Hartree
163 C17 Cor(1s) 1.999996363 - -10.188353222 Hartree
164 C17 Val(2s) 0.966291642 - -0.087646823 Hartree
165 C17 Ryd(3s) 0.000496191 - 1.311691425 Hartree
166 C17 Ryd(4s) 0.000051609 - 3.964988342 Hartree
167 C17 Val(2p) 1.018033535 - -0.078839522 Hartree
168 C17 Ryd(3p) 0.001360439 - 0.665347524 Hartree
169 C17 Val(2p) 1.184665254 - -0.036681865 Hartree
170 C17 Ryd(3p) 0.004941596 - 1.097003752 Hartree
171 C17 Val(2p) 1.052143638 - -0.010503412 Hartree
172 C17 Ryd(3p) 0.003532393 - 0.695402197 Hartree
173 C17 Ryd(3d) 0.000517597 - 1.935721755 Hartree
174 C17 Ryd(3d) 0.000614375 - 2.193226479 Hartree
175 C17 Ryd(3d) 0.000723654 - 2.286515137 Hartree
176 C17 Ryd(3d) 0.000871864 - 2.133320609 Hartree
177 C17 Ryd(3d) 0.000747419 - 2.206909821 Hartree
178 C18 Cor(1s) 1.999996380 - -10.188235699 Hartree
179 C18 Val(2s) 0.969086000 - -0.089806069 Hartree
180 C18 Ryd(3s) 0.000434778 - 1.302961097 Hartree
181 C18 Ryd(4s) 0.000049166 - 3.971050558 Hartree
182 C18 Val(2p) 1.017797317 - -0.078032597 Hartree
183 C18 Ryd(3p) 0.001512216 - 0.663539690 Hartree
184 C18 Val(2p) 1.116905932 - -0.013983287 Hartree
185 C18 Ryd(3p) 0.004313221 - 0.883719192 Hartree
186 C18 Val(2p) 1.117418004 - -0.033867049 Hartree
187 C18 Ryd(3p) 0.003855782 - 0.903542580 Hartree
188 C18 Ryd(3d) 0.000528010 - 2.018249994 Hartree
189 C18 Ryd(3d) 0.000595308 - 2.114331925 Hartree
190 C18 Ryd(3d) 0.000991945 - 2.250955255 Hartree
191 C18 Ryd(3d) 0.000702298 - 2.219134464 Hartree
192 C18 Ryd(3d) 0.000643489 - 2.137198762 Hartree
193 C19 Cor(1s) 1.999996370 - -10.187652915 Hartree
194 C19 Val(2s) 0.966662366 - -0.087333835 Hartree
195 C19 Ryd(3s) 0.000496607 - 1.294129210 Hartree
196 C19 Ryd(4s) 0.000054747 - 3.985793141 Hartree
197 C19 Val(2p) 1.041130915 - -0.084148518 Hartree
198 C19 Ryd(3p) 0.001598407 - 0.739602130 Hartree
199 C19 Val(2p) 1.070823247 - 0.002946599 Hartree
200 C19 Ryd(3p) 0.004047173 - 0.748320057 Hartree
201 C19 Val(2p) 1.141799171 - -0.042228504 Hartree
202 C19 Ryd(3p) 0.004200071 - 0.980076655 Hartree
203 C19 Ryd(3d) 0.000628242 - 2.051110670 Hartree
204 C19 Ryd(3d) 0.000761372 - 2.062329581 Hartree
205 C19 Ryd(3d) 0.000790055 - 2.299293751 Hartree
206 C19 Ryd(3d) 0.000599841 - 2.256516538 Hartree
207 C19 Ryd(3d) 0.000700217 - 2.093278903 Hartree
208 C20 Cor(1s) 1.999996128 - -10.185696179 Hartree
209 C20 Val(2s) 0.958978483 - -0.078000332 Hartree
210 C20 Ryd(3s) 0.000603616 - 1.227826103 Hartree
211 C20 Ryd(4s) 0.000062290 - 4.130212228 Hartree
212 C20 Val(2p) 1.014247703 - -0.074825258 Hartree
213 C20 Ryd(3p) 0.001452152 - 0.720108003 Hartree
214 C20 Val(2p) 1.190885552 - -0.037146468 Hartree
215 C20 Ryd(3p) 0.004562309 - 1.137793327 Hartree
216 C20 Val(2p) 1.037998604 - -0.007480841 Hartree
217 C20 Ryd(3p) 0.002876476 - 0.726926794 Hartree
218 C20 Ryd(3d) 0.000559558 - 1.966320777 Hartree
219 C20 Ryd(3d) 0.000615998 - 2.214232287 Hartree
220 C20 Ryd(3d) 0.000695755 - 2.308359247 Hartree
221 C20 Ryd(3d) 0.000843281 - 2.137654799 Hartree
222 C20 Ryd(3d) 0.000721466 - 2.206182457 Hartree
223 H21 Val(1s) 0.751805708 - 0.122025116 Hartree
224 H21 Ryd(2s) 0.000930929 - 0.655524207 Hartree
225 H22 Val(1s) 0.760449346 - 0.111560474 Hartree
226 H22 Ryd(2s) 0.000839510 - 0.579948704 Hartree
227 H23 Val(1s) 0.761902626 - 0.110199401 Hartree
228 H23 Ryd(2s) 0.000810672 - 0.577754071 Hartree
229 H24 Val(1s) 0.761003315 - 0.109972216 Hartree
230 H24 Ryd(2s) 0.000845981 - 0.578110306 Hartree
231 H25 Val(1s) 0.763781712 - 0.106321990 Hartree
232 H25 Ryd(2s) 0.001055883 - 0.588773161 Hartree
233 H26 Val(1s) 0.763432205 - 0.102607669 Hartree
234 H26 Ryd(2s) 0.001258506 - 0.626752956 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999996292 - -10.191660409 Hartree
2 CR(1)C2 s(100.00%) 1.999996292 - -10.191660409 Hartree
3 CR(1)C3 s(100.00%) 1.999996278 - -10.197061794 Hartree
4 CR(1)C4 s(100.00%) 1.999996433 - -10.187757258 Hartree
5 CR(1)C5 s(100.00%) 1.999996363 - -10.188353222 Hartree
6 CR(1)C6 s(100.00%) 1.999996380 - -10.188235699 Hartree
7 CR(1)C7 s(100.00%) 1.999996370 - -10.187652915 Hartree
8 CR(1)C8 s(100.00%) 1.999996128 - -10.185696179 Hartree
9 CR(1)C15 s(100.00%) 1.999996278 - -10.197061794 Hartree
10 CR(1)C16 s(100.00%) 1.999996433 - -10.187757258 Hartree
11 CR(1)C17 s(100.00%) 1.999996363 - -10.188353222 Hartree
12 CR(1)C18 s(100.00%) 1.999996380 - -10.188235699 Hartree
13 CR(1)C19 s(100.00%) 1.999996370 - -10.187652915 Hartree
14 CR(1)C20 s(100.00%) 1.999996128 - -10.185696179 Hartree
15 BD(1)C1(C2) 1s(39.21%)p1.55(60.73%)d0.00(0.06%) 0.997889725 - 0.031082506 Hartree
16 BD(1)C2(C1) 2s(39.21%)p1.55(60.73%)d0.00(0.06%) 0.997889725 - 0.031082506 Hartree
17 BD(2)C1(C2) 1s(0.00%)p1.00(99.94%)d0.00(0.05%) 1.004972907 - -0.099415888 Hartree
18 BD(2)C2(C1) 2s(0.00%)p1.00(99.94%)d0.00(0.05%) 1.004972907 - -0.099415888 Hartree
19 BD(1)C1(C15) 1s(34.02%)p1.94(65.92%)d0.00(0.06%) 0.979450725 - -0.020149067 Hartree
20 BD(1)C15(C1) 15s(32.13%)p2.11(67.83%)d0.00(0.05%) 1.022952214 - -0.036361623 Hartree
21 BD(1)C1(H26) 1s(26.73%)p2.74(73.19%)d0.00(0.08%) 1.222900604 - -0.101615126 Hartree
22 BD(1)H26(C1) 26s(100.00%) 0.763429290 - 0.103687973 Hartree
23 BD(1)C2(C3) 2s(34.02%)p1.94(65.92%)d0.00(0.06%) 0.979450725 - -0.020149067 Hartree
24 BD(1)C3(C2) 3s(32.13%)p2.11(67.83%)d0.00(0.05%) 1.022952214 - -0.036361623 Hartree
25 BD(1)C2(H14) 2s(26.73%)p2.74(73.19%)d0.00(0.08%) 1.222900604 - -0.101615126 Hartree
26 BD(1)H14(C2) 14s(100.00%) 0.763429290 - 0.103687973 Hartree
27 BD(1)C3(C4) 3s(33.57%)p1.98(66.38%)d0.00(0.05%) 1.018666148 - -0.007941427 Hartree
28 BD(1)C4(C3) 4s(35.38%)p1.82(64.56%)d0.00(0.07%) 0.977530139 - 0.010697470 Hartree
29 BD(2)C3(C4) 3s(0.01%)p1.00(99.96%)d0.00(0.03%) 1.007164250 - -0.093066994 Hartree
30 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.998026730 - -0.098997778 Hartree
31 BD(1)C3(C8) 3s(34.23%)p1.92(65.72%)d0.00(0.05%) 1.021276300 - -0.009673595 Hartree
32 BD(1)C8(C3) 8s(35.01%)p1.85(64.92%)d0.00(0.07%) 0.976327906 - 0.014043681 Hartree
33 BD(1)C4(C5) 4s(35.85%)p1.79(64.08%)d0.00(0.06%) 1.000160353 - 0.005808675 Hartree
34 BD(1)C5(C4) 5s(35.48%)p1.82(64.45%)d0.00(0.07%) 0.993976723 - 0.008791539 Hartree
35 BD(1)C4(H13) 4s(28.69%)p2.48(71.23%)d0.00(0.08%) 1.231773606 - -0.109583697 Hartree
36 BD(1)H13(C4) 13s(100.00%) 0.763778860 - 0.107357548 Hartree
37 BD(1)C5(C6) 5s(35.40%)p1.82(64.54%)d0.00(0.06%) 0.999493506 - 0.004191689 Hartree
38 BD(1)C6(C5) 6s(35.36%)p1.83(64.58%)d0.00(0.06%) 0.996472506 - 0.005883004 Hartree
39 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.998623332 - -0.098654042 Hartree
40 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.998752497 - -0.098838114 Hartree
41 BD(1)C5(H12) 5s(29.05%)p2.44(70.87%)d0.00(0.08%) 1.234456161 - -0.110163470 Hartree
42 BD(1)H12(C5) 12s(100.00%) 0.761001621 - 0.110778718 Hartree
43 BD(1)C6(C7) 6s(35.32%)p1.83(64.61%)d0.00(0.06%) 0.997387960 - 0.005151065 Hartree
44 BD(1)C7(C6) 7s(35.33%)p1.83(64.60%)d0.00(0.06%) 0.998828599 - 0.003975372 Hartree
45 BD(1)C6(H11) 6s(29.25%)p2.42(70.68%)d0.00(0.08%) 1.234060898 - -0.110036748 Hartree
46 BD(1)H11(C6) 11s(100.00%) 0.761900975 - 0.110995926 Hartree
47 BD(1)C7(C8) 7s(35.61%)p1.81(64.32%)d0.00(0.07%) 0.994574622 - 0.009909947 Hartree
48 BD(1)C8(C7) 8s(35.77%)p1.79(64.17%)d0.00(0.06%) 0.999492327 - 0.008749956 Hartree
49 BD(2)C7(C8) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.997578639 - -0.097891047 Hartree
50 BD(2)C8(C7) 8s(0.00%)p1.00(99.95%)d0.00(0.04%) 0.988442223 - -0.096261727 Hartree
51 BD(1)C7(H10) 7s(28.99%)p2.45(70.94%)d0.00(0.08%) 1.234810312 - -0.109009178 Hartree
52 BD(1)H10(C7) 10s(100.00%) 0.760447647 - 0.112369230 Hartree
53 BD(1)C8(H9) 8s(29.15%)p2.43(70.78%)d0.00(0.07%) 1.242618070 - -0.106689185 Hartree
54 BD(1)H9(C8) 9s(100.00%) 0.751803117 - 0.123046219 Hartree
55 BD(1)C15(C16) 15s(33.57%)p1.98(66.38%)d0.00(0.05%) 1.018666148 - -0.007941427 Hartree
56 BD(1)C16(C15) 16s(35.38%)p1.82(64.56%)d0.00(0.07%) 0.977530139 - 0.010697470 Hartree
57 BD(2)C15(C16) 15s(0.01%)p1.00(99.96%)d0.00(0.03%) 1.007164250 - -0.093066994 Hartree
58 BD(2)C16(C15) 16s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.998026730 - -0.098997778 Hartree
59 BD(1)C15(C20) 15s(34.23%)p1.92(65.72%)d0.00(0.05%) 1.021276300 - -0.009673595 Hartree
60 BD(1)C20(C15) 20s(35.01%)p1.85(64.92%)d0.00(0.07%) 0.976327906 - 0.014043681 Hartree
61 BD(1)C16(C17) 16s(35.85%)p1.79(64.08%)d0.00(0.06%) 1.000160353 - 0.005808675 Hartree
62 BD(1)C17(C16) 17s(35.48%)p1.82(64.45%)d0.00(0.07%) 0.993976723 - 0.008791539 Hartree
63 BD(1)C16(H25) 16s(28.69%)p2.48(71.23%)d0.00(0.08%) 1.231773606 - -0.109583697 Hartree
64 BD(1)H25(C16) 25s(100.00%) 0.763778860 - 0.107357548 Hartree
65 BD(1)C17(C18) 17s(35.40%)p1.82(64.54%)d0.00(0.06%) 0.999493506 - 0.004191689 Hartree
66 BD(1)C18(C17) 18s(35.36%)p1.83(64.58%)d0.00(0.06%) 0.996472506 - 0.005883004 Hartree
67 BD(2)C17(C18) 17s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.998623332 - -0.098654042 Hartree
68 BD(2)C18(C17) 18s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.998752497 - -0.098838114 Hartree
69 BD(1)C17(H24) 17s(29.05%)p2.44(70.87%)d0.00(0.08%) 1.234456161 - -0.110163470 Hartree
70 BD(1)H24(C17) 24s(100.00%) 0.761001621 - 0.110778718 Hartree
71 BD(1)C18(C19) 18s(35.32%)p1.83(64.61%)d0.00(0.06%) 0.997387960 - 0.005151065 Hartree
72 BD(1)C19(C18) 19s(35.33%)p1.83(64.60%)d0.00(0.06%) 0.998828599 - 0.003975372 Hartree
73 BD(1)C18(H23) 18s(29.25%)p2.42(70.68%)d0.00(0.08%) 1.234060898 - -0.110036748 Hartree
74 BD(1)H23(C18) 23s(100.00%) 0.761900975 - 0.110995926 Hartree
75 BD(1)C19(C20) 19s(35.61%)p1.81(64.32%)d0.00(0.07%) 0.994574622 - 0.009909947 Hartree
76 BD(1)C20(C19) 20s(35.77%)p1.79(64.17%)d0.00(0.06%) 0.999492327 - 0.008749956 Hartree
77 BD(2)C19(C20) 19s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.997578639 - -0.097891047 Hartree
78 BD(2)C20(C19) 20s(0.00%)p1.00(99.95%)d0.00(0.04%) 0.988442223 - -0.096261727 Hartree
79 BD(1)C19(H22) 19s(28.99%)p2.45(70.94%)d0.00(0.08%) 1.234810312 - -0.109009178 Hartree
80 BD(1)H22(C19) 22s(100.00%) 0.760447647 - 0.112369230 Hartree
81 BD(1)C20(H21) 20s(29.15%)p2.43(70.78%)d0.00(0.07%) 1.242618070 - -0.106689185 Hartree
82 BD(1)H21(C20) 21s(100.00%) 0.751803117 - 0.123046219 Hartree
83 RY(1)C1 s(1.10%)p85.69(94.04%)d4.43(4.86%) 0.005236128 - 1.128225242 Hartree
84 RY(2)C1 s(1.49%)p62.64(93.41%)d3.42(5.10%) 0.002700536 - 0.856112298 Hartree
85 RY(3)C1 s(0.82%)p98.85(80.68%)d22.67(18.50%) 0.000897340 - 0.969172288 Hartree
86 RY(4)C1 s(30.90%)p0.28(8.73%)d1.95(60.38%) 0.000501263 - 1.681973068 Hartree
87 RY(5)C1 s(62.36%)p0.11(6.64%)d0.50(31.00%) 0.000228989 - 1.342552029 Hartree
88 RY(6)C1 s(9.27%)p0.92(8.56%)d8.86(82.17%) 0.000078997 - 2.170334281 Hartree
89 RY(7)C1 s(90.40%)p0.02(1.52%)d0.09(8.08%) 0.000033134 - 4.015720741 Hartree
90 RY(8)C1 s(2.38%)p0.56(1.32%)d40.45(96.30%) 0.000008702 - 2.006986376 Hartree
91 RY(9)C1 s(0.27%)p14.25(3.89%)d99.99(95.83%) 0.000003723 - 2.385704681 Hartree
92 RY(10)C1 s(1.06%)p1.34(1.42%)d92.34(97.53%) 0.000002609 - 2.007503677 Hartree
93 RY(1)C2 s(1.10%)p85.69(94.04%)d4.43(4.86%) 0.005236128 - 1.128225242 Hartree
94 RY(2)C2 s(1.49%)p62.64(93.41%)d3.42(5.10%) 0.002700536 - 0.856112298 Hartree
95 RY(3)C2 s(0.82%)p98.85(80.68%)d22.67(18.50%) 0.000897340 - 0.969172288 Hartree
96 RY(4)C2 s(30.90%)p0.28(8.73%)d1.95(60.38%) 0.000501263 - 1.681973069 Hartree
97 RY(5)C2 s(62.36%)p0.11(6.64%)d0.50(31.00%) 0.000228989 - 1.342552028 Hartree
98 RY(6)C2 s(9.27%)p0.92(8.56%)d8.86(82.17%) 0.000078997 - 2.170334280 Hartree
99 RY(7)C2 s(90.40%)p0.02(1.52%)d0.09(8.08%) 0.000033134 - 4.015720741 Hartree
100 RY(8)C2 s(2.38%)p0.56(1.32%)d40.45(96.30%) 0.000008702 - 2.006986376 Hartree
101 RY(9)C2 s(0.27%)p14.25(3.89%)d99.99(95.83%) 0.000003723 - 2.385704677 Hartree
102 RY(10)C2 s(1.06%)p1.34(1.42%)d92.34(97.53%) 0.000002609 - 2.007503682 Hartree
103 RY(1)C3 s(1.09%)p86.16(93.59%)d4.90(5.32%) 0.005128200 - 1.262724927 Hartree
104 RY(2)C3 s(0.41%)p99.99(95.03%)d10.97(4.55%) 0.004371072 - 1.141988622 Hartree
105 RY(3)C3 s(0.04%)p99.99(77.31%)d99.99(22.66%) 0.000886494 - 1.048750757 Hartree
106 RY(4)C3 s(2.08%)p0.63(1.30%)d46.45(96.62%) 0.000675432 - 1.914654611 Hartree
107 RY(5)C3 s(9.06%)p2.03(18.44%)d8.00(72.49%) 0.000472587 - 1.755986402 Hartree
108 RY(6)C3 s(83.15%)p0.05(4.26%)d0.15(12.59%) 0.000195397 - 1.176164663 Hartree
109 RY(7)C3 s(15.70%)p0.20(3.15%)d5.17(81.16%) 0.000157739 - 2.469041978 Hartree
110 RY(8)C3 s(71.52%)p0.02(1.16%)d0.38(27.32%) 0.000071743 - 3.748797427 Hartree
111 RY(9)C3 s(14.91%)p0.39(5.86%)d5.31(79.23%) 0.000019269 - 2.626607231 Hartree
112 RY(10)C3 s(2.10%)p0.00(0.01%)d46.62(97.89%) 0.000004247 - 2.335737506 Hartree
113 RY(1)C4 s(0.02%)p99.99(93.17%)d99.99(6.81%) 0.004753738 - 1.274129858 Hartree
114 RY(2)C4 s(0.17%)p99.99(96.80%)d18.18(3.04%) 0.002053700 - 0.799878699 Hartree
115 RY(3)C4 s(0.01%)p1.00(15.02%)d5.66(84.97%) 0.000652531 - 1.752389799 Hartree
116 RY(4)C4 s(0.25%)p99.99(77.73%)d88.04(22.02%) 0.000466712 - 0.894589257 Hartree
117 RY(5)C4 s(86.92%)p0.01(1.10%)d0.14(11.99%) 0.000188083 - 1.179674677 Hartree
118 RY(6)C4 s(16.91%)p0.13(2.13%)d4.79(80.96%) 0.000081935 - 2.378855314 Hartree
119 RY(7)C4 s(80.85%)p0.02(1.35%)d0.22(17.80%) 0.000037418 - 3.755227500 Hartree
120 RY(8)C4 s(5.92%)p0.94(5.56%)d14.96(88.52%) 0.000013514 - 2.004233137 Hartree
121 RY(9)C4 s(7.45%)p0.89(6.66%)d11.53(85.89%) 0.000003552 - 2.233244567 Hartree
122 RY(10)C4 s(1.58%)p0.41(0.65%)d61.71(97.76%) 0.000000529 - 2.345750058 Hartree
123 RY(1)C5 s(0.07%)p99.99(92.68%)d99.99(7.25%) 0.004664645 - 1.269882127 Hartree
124 RY(2)C5 s(0.31%)p99.99(98.63%)d3.40(1.06%) 0.002413589 - 0.718919420 Hartree
125 RY(3)C5 s(0.02%)p13.74(0.25%)d99.99(99.73%) 0.000658767 - 1.948213083 Hartree
126 RY(4)C5 s(0.14%)p99.99(89.17%)d77.19(10.69%) 0.000396271 - 0.721834504 Hartree
127 RY(5)C5 s(97.87%)p0.00(0.34%)d0.02(1.79%) 0.000143709 - 1.028007775 Hartree
128 RY(6)C5 s(0.63%)p1.91(1.20%)d99.99(98.18%) 0.000115569 - 2.349546791 Hartree
129 RY(7)C5 s(98.48%)p0.00(0.03%)d0.02(1.50%) 0.000044100 - 4.223134986 Hartree
130 RY(8)C5 s(0.29%)p25.59(7.36%)d99.99(92.35%) 0.000003294 - 2.145604951 Hartree
131 RY(9)C5 s(0.15%)p53.18(7.85%)d99.99(92.00%) 0.000001170 - 1.849027178 Hartree
132 RY(10)C5 s(2.13%)p1.25(2.67%)d44.76(95.21%) 0.000000370 - 2.218118886 Hartree
133 RY(1)C6 s(0.16%)p99.99(92.20%)d46.86(7.63%) 0.004539211 - 1.274166117 Hartree
134 RY(2)C6 s(0.00%)p1.00(98.89%)d0.01(1.11%) 0.002197363 - 0.715322410 Hartree
135 RY(3)C6 s(0.00%)p1.00(7.67%)d12.04(92.33%) 0.000631905 - 1.843886988 Hartree
136 RY(4)C6 s(0.00%)p1.00(83.44%)d0.20(16.56%) 0.000520223 - 0.806697079 Hartree
137 RY(5)C6 s(20.83%)p0.05(0.99%)d3.75(78.18%) 0.000116827 - 2.069939400 Hartree
138 RY(6)C6 s(77.45%)p0.00(0.27%)d0.29(22.28%) 0.000110590 - 1.290481299 Hartree
139 RY(7)C6 s(98.55%)p0.00(0.01%)d0.01(1.44%) 0.000039803 - 4.226487708 Hartree
140 RY(8)C6 s(0.12%)p60.98(7.51%)d99.99(92.37%) 0.000003056 - 2.154062031 Hartree
141 RY(9)C6 s(0.10%)p92.66(8.85%)d99.99(91.06%) 0.000000547 - 1.737038015 Hartree
142 RY(10)C6 s(2.85%)p0.13(0.36%)d34.00(96.79%) 0.000000080 - 2.328754261 Hartree
143 RY(1)C7 s(0.12%)p99.99(92.75%)d58.08(7.13%) 0.004749579 - 1.271608425 Hartree
144 RY(2)C7 s(0.23%)p99.99(98.70%)d4.62(1.07%) 0.002386026 - 0.725334445 Hartree
145 RY(3)C7 s(0.09%)p0.55(0.05%)d99.99(99.86%) 0.000651798 - 1.955391872 Hartree
146 RY(4)C7 s(0.63%)p99.99(89.28%)d16.01(10.09%) 0.000390667 - 0.720380596 Hartree
147 RY(5)C7 s(97.38%)p0.01(0.73%)d0.02(1.89%) 0.000152335 - 1.014900437 Hartree
148 RY(6)C7 s(0.65%)p1.81(1.17%)d99.99(98.18%) 0.000117708 - 2.352311249 Hartree
149 RY(7)C7 s(98.29%)p0.00(0.04%)d0.02(1.67%) 0.000045065 - 4.225379791 Hartree
150 RY(8)C7 s(0.28%)p28.92(8.17%)d99.99(91.55%) 0.000003995 - 2.019553499 Hartree
151 RY(9)C7 s(0.15%)p54.91(8.17%)d99.99(91.69%) 0.000002452 - 1.926658745 Hartree
152 RY(10)C7 s(2.24%)p0.50(1.13%)d43.08(96.63%) 0.000000633 - 2.281182225 Hartree
153 RY(1)C8 s(0.02%)p99.99(92.92%)d99.99(7.06%) 0.004545192 - 1.281062886 Hartree
154 RY(2)C8 s(0.08%)p99.99(97.81%)d24.94(2.11%) 0.002092078 - 0.799962750 Hartree
155 RY(3)C8 s(0.24%)p99.99(29.60%)d99.99(70.16%) 0.000613975 - 1.564171779 Hartree
156 RY(4)C8 s(4.42%)p14.68(64.95%)d6.92(30.63%) 0.000574082 - 1.086310822 Hartree
157 RY(5)C8 s(86.73%)p0.02(1.65%)d0.13(11.62%) 0.000212013 - 1.203656083 Hartree
158 RY(6)C8 s(11.27%)p0.16(1.84%)d7.71(86.88%) 0.000090975 - 2.346151281 Hartree
159 RY(7)C8 s(15.47%)p0.12(1.84%)d5.34(82.69%) 0.000041265 - 2.275523791 Hartree
160 RY(8)C8 s(67.38%)p0.03(2.23%)d0.45(30.39%) 0.000038277 - 3.496244392 Hartree
161 RY(9)C8 s(13.57%)p0.44(6.00%)d5.93(80.42%) 0.000013304 - 2.439391894 Hartree
162 RY(10)C8 s(0.87%)p1.56(1.35%)d99.99(97.79%) 0.000001556 - 2.265844720 Hartree
163 RY(1)H9 s(100.00%) 0.000933520 - 0.654503104 Hartree
164 RY(1)H10 s(100.00%) 0.000841210 - 0.579139948 Hartree
165 RY(1)H11 s(100.00%) 0.000812323 - 0.576957546 Hartree
166 RY(1)H12 s(100.00%) 0.000847675 - 0.577303804 Hartree
167 RY(1)H13 s(100.00%) 0.001058735 - 0.587737603 Hartree
168 RY(1)H14 s(100.00%) 0.001261420 - 0.625672651 Hartree
169 RY(1)C15 s(1.09%)p86.16(93.59%)d4.90(5.32%) 0.005128200 - 1.262724927 Hartree
170 RY(2)C15 s(0.41%)p99.99(95.03%)d10.97(4.55%) 0.004371072 - 1.141988622 Hartree
171 RY(3)C15 s(0.04%)p99.99(77.31%)d99.99(22.66%) 0.000886494 - 1.048750757 Hartree
172 RY(4)C15 s(2.08%)p0.63(1.30%)d46.45(96.62%) 0.000675432 - 1.914654611 Hartree
173 RY(5)C15 s(9.06%)p2.03(18.44%)d8.00(72.49%) 0.000472587 - 1.755986402 Hartree
174 RY(6)C15 s(83.15%)p0.05(4.26%)d0.15(12.59%) 0.000195397 - 1.176164664 Hartree
175 RY(7)C15 s(15.70%)p0.20(3.15%)d5.17(81.16%) 0.000157739 - 2.469041977 Hartree
176 RY(8)C15 s(71.52%)p0.02(1.16%)d0.38(27.32%) 0.000071743 - 3.748797427 Hartree
177 RY(9)C15 s(14.91%)p0.39(5.86%)d5.31(79.23%) 0.000019269 - 2.626607231 Hartree
178 RY(10)C15 s(2.10%)p0.00(0.01%)d46.62(97.89%) 0.000004247 - 2.335737507 Hartree
179 RY(1)C16 s(0.02%)p99.99(93.17%)d99.99(6.81%) 0.004753738 - 1.274129858 Hartree
180 RY(2)C16 s(0.17%)p99.99(96.80%)d18.18(3.04%) 0.002053700 - 0.799878699 Hartree
181 RY(3)C16 s(0.01%)p1.00(15.02%)d5.66(84.97%) 0.000652531 - 1.752389799 Hartree
182 RY(4)C16 s(0.25%)p99.99(77.73%)d88.04(22.02%) 0.000466712 - 0.894589257 Hartree
183 RY(5)C16 s(86.92%)p0.01(1.10%)d0.14(11.99%) 0.000188083 - 1.179674677 Hartree
184 RY(6)C16 s(16.91%)p0.13(2.13%)d4.79(80.96%) 0.000081935 - 2.378855313 Hartree
185 RY(7)C16 s(80.85%)p0.02(1.35%)d0.22(17.80%) 0.000037418 - 3.755227501 Hartree
186 RY(8)C16 s(5.92%)p0.94(5.56%)d14.96(88.52%) 0.000013514 - 2.004233136 Hartree
187 RY(9)C16 s(7.45%)p0.89(6.66%)d11.53(85.89%) 0.000003552 - 2.233244568 Hartree
188 RY(10)C16 s(1.58%)p0.41(0.65%)d61.71(97.76%) 0.000000529 - 2.345750057 Hartree
189 RY(1)C17 s(0.07%)p99.99(92.68%)d99.99(7.25%) 0.004664645 - 1.269882127 Hartree
190 RY(2)C17 s(0.31%)p99.99(98.63%)d3.40(1.06%) 0.002413589 - 0.718919420 Hartree
191 RY(3)C17 s(0.02%)p13.74(0.25%)d99.99(99.73%) 0.000658767 - 1.948213083 Hartree
192 RY(4)C17 s(0.14%)p99.99(89.17%)d77.19(10.69%) 0.000396271 - 0.721834504 Hartree
193 RY(5)C17 s(97.87%)p0.00(0.34%)d0.02(1.79%) 0.000143709 - 1.028007776 Hartree
194 RY(6)C17 s(0.63%)p1.91(1.20%)d99.99(98.18%) 0.000115569 - 2.349546791 Hartree
195 RY(7)C17 s(98.48%)p0.00(0.03%)d0.02(1.50%) 0.000044100 - 4.223134986 Hartree
196 RY(8)C17 s(0.29%)p25.59(7.36%)d99.99(92.35%) 0.000003294 - 2.145604951 Hartree
197 RY(9)C17 s(0.15%)p53.18(7.85%)d99.99(92.00%) 0.000001170 - 1.849027168 Hartree
198 RY(10)C17 s(2.13%)p1.25(2.67%)d44.76(95.21%) 0.000000370 - 2.218118895 Hartree
199 RY(1)C18 s(0.16%)p99.99(92.20%)d46.86(7.63%) 0.004539211 - 1.274166117 Hartree
200 RY(2)C18 s(0.00%)p1.00(98.89%)d0.01(1.11%) 0.002197363 - 0.715322410 Hartree
201 RY(3)C18 s(0.00%)p1.00(7.67%)d12.04(92.33%) 0.000631905 - 1.843886988 Hartree
202 RY(4)C18 s(0.00%)p1.00(83.44%)d0.20(16.56%) 0.000520223 - 0.806697079 Hartree
203 RY(5)C18 s(20.83%)p0.05(0.99%)d3.75(78.18%) 0.000116827 - 2.069939407 Hartree
204 RY(6)C18 s(77.45%)p0.00(0.27%)d0.29(22.28%) 0.000110590 - 1.290481291 Hartree
205 RY(7)C18 s(98.55%)p0.00(0.01%)d0.01(1.44%) 0.000039803 - 4.226487708 Hartree
206 RY(8)C18 s(0.12%)p60.98(7.51%)d99.99(92.37%) 0.000003056 - 2.154062031 Hartree
207 RY(9)C18 s(0.10%)p92.66(8.85%)d99.99(91.06%) 0.000000547 - 1.737038015 Hartree
208 RY(10)C18 s(2.85%)p0.13(0.36%)d34.00(96.79%) 0.000000080 - 2.328754262 Hartree
209 RY(1)C19 s(0.12%)p99.99(92.75%)d58.08(7.13%) 0.004749579 - 1.271608425 Hartree
210 RY(2)C19 s(0.23%)p99.99(98.70%)d4.62(1.07%) 0.002386026 - 0.725334445 Hartree
211 RY(3)C19 s(0.09%)p0.55(0.05%)d99.99(99.86%) 0.000651798 - 1.955391872 Hartree
212 RY(4)C19 s(0.63%)p99.99(89.28%)d16.01(10.09%) 0.000390667 - 0.720380596 Hartree
213 RY(5)C19 s(97.38%)p0.01(0.73%)d0.02(1.89%) 0.000152335 - 1.014900437 Hartree
214 RY(6)C19 s(0.65%)p1.81(1.17%)d99.99(98.18%) 0.000117708 - 2.352311249 Hartree
215 RY(7)C19 s(98.29%)p0.00(0.04%)d0.02(1.67%) 0.000045065 - 4.225379790 Hartree
216 RY(8)C19 s(0.28%)p28.92(8.17%)d99.99(91.55%) 0.000003995 - 2.019553499 Hartree
217 RY(9)C19 s(0.15%)p54.91(8.17%)d99.99(91.69%) 0.000002452 - 1.926658746 Hartree
218 RY(10)C19 s(2.24%)p0.50(1.13%)d43.08(96.63%) 0.000000633 - 2.281182224 Hartree
219 RY(1)C20 s(0.02%)p99.99(92.92%)d99.99(7.06%) 0.004545192 - 1.281062885 Hartree
220 RY(2)C20 s(0.08%)p99.99(97.81%)d24.94(2.11%) 0.002092078 - 0.799962750 Hartree
221 RY(3)C20 s(0.24%)p99.99(29.60%)d99.99(70.16%) 0.000613975 - 1.564171779 Hartree
222 RY(4)C20 s(4.42%)p14.68(64.95%)d6.92(30.63%) 0.000574082 - 1.086310823 Hartree
223 RY(5)C20 s(86.73%)p0.02(1.65%)d0.13(11.62%) 0.000212013 - 1.203656083 Hartree
224 RY(6)C20 s(11.27%)p0.16(1.84%)d7.71(86.88%) 0.000090975 - 2.346151281 Hartree
225 RY(7)C20 s(15.47%)p0.12(1.84%)d5.34(82.69%) 0.000041265 - 2.275523799 Hartree
226 RY(8)C20 s(67.38%)p0.03(2.23%)d0.45(30.39%) 0.000038277 - 3.496244387 Hartree
227 RY(9)C20 s(13.57%)p0.44(6.00%)d5.93(80.42%) 0.000013304 - 2.439391891 Hartree
228 RY(10)C20 s(0.87%)p1.56(1.35%)d99.99(97.79%) 0.000001556 - 2.265844721 Hartree
229 RY(1)H21 s(100.00%) 0.000933520 - 0.654503104 Hartree
230 RY(1)H22 s(100.00%) 0.000841210 - 0.579139948 Hartree
231 RY(1)H23 s(100.00%) 0.000812323 - 0.576957546 Hartree
232 RY(1)H24 s(100.00%) 0.000847675 - 0.577303804 Hartree
233 RY(1)H25 s(100.00%) 0.001058735 - 0.587737603 Hartree
234 RY(1)H26 s(100.00%) 0.001261420 - 0.625672651 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 235 1.999996292 - -10.191660409 Hartree
2 CR(1)C2 236 1.999996292 - -10.191660409 Hartree
3 CR(1)C3 237 1.999996278 - -10.197061794 Hartree
4 CR(1)C4 238 1.999996433 - -10.187757258 Hartree
5 CR(1)C5 239 1.999996363 - -10.188353222 Hartree
6 CR(1)C6 240 1.999996380 - -10.188235699 Hartree
7 CR(1)C7 241 1.999996370 - -10.187652915 Hartree
8 CR(1)C8 242 1.999996128 - -10.185696179 Hartree
9 CR(1)C15 243 1.999996278 - -10.197061794 Hartree
10 CR(1)C16 244 1.999996433 - -10.187757258 Hartree
11 CR(1)C17 245 1.999996363 - -10.188353222 Hartree
12 CR(1)C18 246 1.999996380 - -10.188235699 Hartree
13 CR(1)C19 247 1.999996370 - -10.187652915 Hartree
14 CR(1)C20 248 1.999996128 - -10.185696179 Hartree
15 BD(1)C1-C2 249, 250 1.983111329 - -0.605590847 Hartree
16 BD(2)C1-C2 251, 252 1.903396370 - -0.257795833 Hartree
17 BD(1)C1-C15 253, 254 1.977048404 - -0.549364619 Hartree
18 BD(1)C1-H26 255, 256 1.973578616 - -0.468998145 Hartree
19 BD(1)C2-C3 257, 258 1.977048404 - -0.549364619 Hartree
20 BD(1)C2-H14 259, 260 1.973578616 - -0.468998145 Hartree
21 BD(1)C3-C4 261, 262 1.975262818 - -0.572540688 Hartree
22 BD(2)C3-C4 263, 264 1.635463641 - -0.235357292 Hartree
23 BD(1)C3-C8 265, 266 1.974300575 - -0.572849980 Hartree
24 BD(1)C4-C5 267, 268 1.980883332 - -0.578754298 Hartree
25 BD(1)C4-H13 269, 270 1.982953892 - -0.478956424 Hartree
26 BD(1)C5-C6 271, 272 1.981319296 - -0.578016761 Hartree
27 BD(2)C5-C6 273, 274 1.661156328 - -0.239042697 Hartree
28 BD(1)C5-H12 275, 276 1.983346339 - -0.480538656 Hartree
29 BD(1)C6-C7 277, 278 1.981489131 - -0.577058145 Hartree
30 BD(1)C6-H11 279, 280 1.983878829 - -0.481164141 Hartree
31 BD(1)C7-C8 281, 282 1.980622504 - -0.577807550 Hartree
32 BD(2)C7-C8 283, 284 1.673663306 - -0.238998873 Hartree
33 BD(1)C7-H10 285, 286 1.983164067 - -0.479065044 Hartree
34 BD(1)C8-H9 287, 288 1.982022772 - -0.474806826 Hartree
35 BD(1)C15-C16 289, 290 1.975262818 - -0.572540688 Hartree
36 BD(2)C15-C16 291, 292 1.635463641 - -0.235357292 Hartree
37 BD(1)C15-C20 293, 294 1.974300575 - -0.572849980 Hartree
38 BD(1)C16-C17 295, 296 1.980883332 - -0.578754298 Hartree
39 BD(1)C16-H25 297, 298 1.982953892 - -0.478956424 Hartree
40 BD(1)C17-C18 299, 300 1.981319296 - -0.578016761 Hartree
41 BD(2)C17-C18 301, 302 1.661156328 - -0.239042697 Hartree
42 BD(1)C17-H24 303, 304 1.983346339 - -0.480538656 Hartree
43 BD(1)C18-C19 305, 306 1.981489131 - -0.577058145 Hartree
44 BD(1)C18-H23 307, 308 1.983878829 - -0.481164141 Hartree
45 BD(1)C19-C20 309, 310 1.980622504 - -0.577807550 Hartree
46 BD(2)C19-C20 311, 312 1.673663306 - -0.238998873 Hartree
47 BD(1)C19-H22 313, 314 1.983164067 - -0.479065044 Hartree
48 BD(1)C20-H21 315, 316 1.982022772 - -0.474806826 Hartree
49 BD*(1)C1-C2 0.012668120 - 0.667755858 Hartree
50 BD*(2)C1-C2 0.106549445 - 0.058964057 Hartree
51 BD*(1)C1-C15 0.025354535 - 0.492853930 Hartree
52 BD*(1)C1-H26 0.012751278 - 0.471070993 Hartree
53 BD*(1)C2-C3 0.025354535 - 0.492853930 Hartree
54 BD*(1)C2-H14 0.012751278 - 0.471070993 Hartree
55 BD*(1)C3-C4 0.020933469 - 0.575296731 Hartree
56 BD*(2)C3-C4 0.369727338 β 0.043292520 Hartree
57 BD*(1)C3-C8 0.023303631 β 0.577220066 Hartree
58 BD*(1)C4-C5 0.013253744 β 0.593354511 Hartree
59 BD*(1)C4-H13 0.012598575 β 0.476730275 Hartree
60 BD*(1)C5-C6 0.014646716 β 0.588091454 Hartree
61 BD*(2)C5-C6 0.336219501 β 0.041550541 Hartree
62 BD*(1)C5-H12 0.012111444 β 0.481153904 Hartree
63 BD*(1)C6-C7 0.014727428 β 0.586184583 Hartree
64 BD*(1)C6-H11 0.012083044 β 0.482123320 Hartree
65 BD*(1)C7-C8 0.013444445 β 0.596467452 Hartree
66 BD*(2)C7-C8 0.312357556 β 0.044846098 Hartree
67 BD*(1)C7-H10 0.012093892 β 0.482425095 Hartree
68 BD*(1)C8-H9 0.012398415 β 0.491163861 Hartree
69 BD*(1)C15-C16 0.020933469 β 0.575296731 Hartree
70 BD*(2)C15-C16 0.369727338 β 0.043292520 Hartree
71 BD*(1)C15-C20 0.023303631 β 0.577220066 Hartree
72 BD*(1)C16-C17 0.013253744 β 0.593354511 Hartree
73 BD*(1)C16-H25 0.012598575 β 0.476730275 Hartree
74 BD*(1)C17-C18 0.014646716 β 0.588091454 Hartree
75 BD*(2)C17-C18 0.336219501 β 0.041550541 Hartree
76 BD*(1)C17-H24 0.012111444 β 0.481153904 Hartree
77 BD*(1)C18-C19 0.014727428 β 0.586184583 Hartree
78 BD*(1)C18-H23 0.012083044 β 0.482123320 Hartree
79 BD*(1)C19-C20 0.013444445 β 0.596467452 Hartree
80 BD*(2)C19-C20 0.312357556 β 0.044846098 Hartree
81 BD*(1)C19-H22 0.012093892 β 0.482425095 Hartree
82 BD*(1)C20-H21 0.012398415 β 0.491163861 Hartree
83 RY(1)C1 317 0.005236128 β 1.128225242 Hartree
84 RY(2)C1 318 0.002700536 β 0.856112298 Hartree
85 RY(3)C1 319 0.000897340 β 0.969172288 Hartree
86 RY(4)C1 320 0.000501263 β 1.681973068 Hartree
87 RY(5)C1 321 0.000228989 β 1.342552029 Hartree
88 RY(6)C1 322 0.000078997 β 2.170334281 Hartree
89 RY(7)C1 323 0.000033134 β 4.015720741 Hartree
90 RY(8)C1 324 0.000008702 β 2.006986376 Hartree
91 RY(9)C1 325 0.000003723 β 2.385704681 Hartree
92 RY(10)C1 326 0.000002609 β 2.007503677 Hartree
93 RY(1)C2 327 0.005236128 β 1.128225242 Hartree
94 RY(2)C2 328 0.002700536 β 0.856112298 Hartree
95 RY(3)C2 329 0.000897340 β 0.969172288 Hartree
96 RY(4)C2 330 0.000501263 β 1.681973069 Hartree
97 RY(5)C2 331 0.000228989 β 1.342552028 Hartree
98 RY(6)C2 332 0.000078997 β 2.170334280 Hartree
99 RY(7)C2 333 0.000033134 β 4.015720741 Hartree
100 RY(8)C2 334 0.000008702 β 2.006986376 Hartree
101 RY(9)C2 335 0.000003723 β 2.385704677 Hartree
102 RY(10)C2 336 0.000002609 β 2.007503682 Hartree
103 RY(1)C3 337 0.005128200 β 1.262724927 Hartree
104 RY(2)C3 338 0.004371072 β 1.141988622 Hartree
105 RY(3)C3 339 0.000886494 β 1.048750757 Hartree
106 RY(4)C3 340 0.000675432 β 1.914654611 Hartree
107 RY(5)C3 341 0.000472587 β 1.755986402 Hartree
108 RY(6)C3 342 0.000195397 β 1.176164663 Hartree
109 RY(7)C3 343 0.000157739 β 2.469041978 Hartree
110 RY(8)C3 344 0.000071743 β 3.748797427 Hartree
111 RY(9)C3 345 0.000019269 β 2.626607231 Hartree
112 RY(10)C3 346 0.000004247 β 2.335737506 Hartree
113 RY(1)C4 347 0.004753738 β 1.274129858 Hartree
114 RY(2)C4 348 0.002053700 β 0.799878699 Hartree
115 RY(3)C4 349 0.000652531 β 1.752389799 Hartree
116 RY(4)C4 350 0.000466712 β 0.894589257 Hartree
117 RY(5)C4 351 0.000188083 β 1.179674677 Hartree
118 RY(6)C4 352 0.000081935 β 2.378855314 Hartree
119 RY(7)C4 353 0.000037418 β 3.755227500 Hartree
120 RY(8)C4 354 0.000013514 β 2.004233137 Hartree
121 RY(9)C4 355 0.000003552 β 2.233244567 Hartree
122 RY(10)C4 356 0.000000529 β 2.345750058 Hartree
123 RY(1)C5 357 0.004664645 β 1.269882127 Hartree
124 RY(2)C5 358 0.002413589 β 0.718919420 Hartree
125 RY(3)C5 359 0.000658767 β 1.948213083 Hartree
126 RY(4)C5 360 0.000396271 β 0.721834504 Hartree
127 RY(5)C5 361 0.000143709 β 1.028007775 Hartree
128 RY(6)C5 362 0.000115569 β 2.349546791 Hartree
129 RY(7)C5 363 0.000044100 β 4.223134986 Hartree
130 RY(8)C5 364 0.000003294 β 2.145604951 Hartree
131 RY(9)C5 365 0.000001170 β 1.849027178 Hartree
132 RY(10)C5 366 0.000000370 β 2.218118886 Hartree
133 RY(1)C6 367 0.004539211 β 1.274166117 Hartree
134 RY(2)C6 368 0.002197363 β 0.715322410 Hartree
135 RY(3)C6 369 0.000631905 β 1.843886988 Hartree
136 RY(4)C6 370 0.000520223 β 0.806697079 Hartree
137 RY(5)C6 371 0.000116827 β 2.069939400 Hartree
138 RY(6)C6 372 0.000110590 β 1.290481299 Hartree
139 RY(7)C6 373 0.000039803 β 4.226487708 Hartree
140 RY(8)C6 374 0.000003056 β 2.154062031 Hartree
141 RY(9)C6 375 0.000000547 β 1.737038015 Hartree
142 RY(10)C6 376 0.000000080 β 2.328754261 Hartree
143 RY(1)C7 377 0.004749579 β 1.271608425 Hartree
144 RY(2)C7 378 0.002386026 β 0.725334445 Hartree
145 RY(3)C7 379 0.000651798 β 1.955391872 Hartree
146 RY(4)C7 380 0.000390667 β 0.720380596 Hartree
147 RY(5)C7 381 0.000152335 β 1.014900437 Hartree
148 RY(6)C7 382 0.000117708 β 2.352311249 Hartree
149 RY(7)C7 383 0.000045065 β 4.225379791 Hartree
150 RY(8)C7 384 0.000003995 β 2.019553499 Hartree
151 RY(9)C7 385 0.000002452 β 1.926658745 Hartree
152 RY(10)C7 386 0.000000633 β 2.281182225 Hartree
153 RY(1)C8 387 0.004545192 β 1.281062886 Hartree
154 RY(2)C8 388 0.002092078 β 0.799962750 Hartree
155 RY(3)C8 389 0.000613975 β 1.564171779 Hartree
156 RY(4)C8 390 0.000574082 β 1.086310822 Hartree
157 RY(5)C8 391 0.000212013 β 1.203656083 Hartree
158 RY(6)C8 392 0.000090975 β 2.346151281 Hartree
159 RY(7)C8 393 0.000041265 β 2.275523791 Hartree
160 RY(8)C8 394 0.000038277 β 3.496244392 Hartree
161 RY(9)C8 395 0.000013304 β 2.439391894 Hartree
162 RY(10)C8 396 0.000001556 β 2.265844720 Hartree
163 RY(1)H9 397 0.000933520 β 0.654503104 Hartree
164 RY(1)H10 398 0.000841210 β 0.579139948 Hartree
165 RY(1)H11 399 0.000812323 β 0.576957546 Hartree
166 RY(1)H12 400 0.000847675 β 0.577303804 Hartree
167 RY(1)H13 401 0.001058735 β 0.587737603 Hartree
168 RY(1)H14 402 0.001261420 β 0.625672651 Hartree
169 RY(1)C15 403 0.005128200 β 1.262724927 Hartree
170 RY(2)C15 404 0.004371072 β 1.141988622 Hartree
171 RY(3)C15 405 0.000886494 β 1.048750757 Hartree
172 RY(4)C15 406 0.000675432 β 1.914654611 Hartree
173 RY(5)C15 407 0.000472587 β 1.755986402 Hartree
174 RY(6)C15 408 0.000195397 β 1.176164664 Hartree
175 RY(7)C15 409 0.000157739 β 2.469041977 Hartree
176 RY(8)C15 410 0.000071743 β 3.748797427 Hartree
177 RY(9)C15 411 0.000019269 β 2.626607231 Hartree
178 RY(10)C15 412 0.000004247 β 2.335737507 Hartree
179 RY(1)C16 413 0.004753738 β 1.274129858 Hartree
180 RY(2)C16 414 0.002053700 β 0.799878699 Hartree
181 RY(3)C16 415 0.000652531 β 1.752389799 Hartree
182 RY(4)C16 416 0.000466712 β 0.894589257 Hartree
183 RY(5)C16 417 0.000188083 β 1.179674677 Hartree
184 RY(6)C16 418 0.000081935 β 2.378855313 Hartree
185 RY(7)C16 419 0.000037418 β 3.755227501 Hartree
186 RY(8)C16 420 0.000013514 β 2.004233136 Hartree
187 RY(9)C16 421 0.000003552 β 2.233244568 Hartree
188 RY(10)C16 422 0.000000529 β 2.345750057 Hartree
189 RY(1)C17 423 0.004664645 β 1.269882127 Hartree
190 RY(2)C17 424 0.002413589 β 0.718919420 Hartree
191 RY(3)C17 425 0.000658767 β 1.948213083 Hartree
192 RY(4)C17 426 0.000396271 β 0.721834504 Hartree
193 RY(5)C17 427 0.000143709 β 1.028007776 Hartree
194 RY(6)C17 428 0.000115569 β 2.349546791 Hartree
195 RY(7)C17 429 0.000044100 β 4.223134986 Hartree
196 RY(8)C17 430 0.000003294 β 2.145604951 Hartree
197 RY(9)C17 431 0.000001170 β 1.849027168 Hartree
198 RY(10)C17 432 0.000000370 β 2.218118895 Hartree
199 RY(1)C18 433 0.004539211 β 1.274166117 Hartree
200 RY(2)C18 434 0.002197363 β 0.715322410 Hartree
201 RY(3)C18 435 0.000631905 β 1.843886988 Hartree
202 RY(4)C18 436 0.000520223 β 0.806697079 Hartree
203 RY(5)C18 437 0.000116827 β 2.069939407 Hartree
204 RY(6)C18 438 0.000110590 β 1.290481291 Hartree
205 RY(7)C18 439 0.000039803 β 4.226487708 Hartree
206 RY(8)C18 440 0.000003056 β 2.154062031 Hartree
207 RY(9)C18 441 0.000000547 β 1.737038015 Hartree
208 RY(10)C18 442 0.000000080 β 2.328754262 Hartree
209 RY(1)C19 443 0.004749579 β 1.271608425 Hartree
210 RY(2)C19 444 0.002386026 β 0.725334445 Hartree
211 RY(3)C19 445 0.000651798 β 1.955391872 Hartree
212 RY(4)C19 446 0.000390667 β 0.720380596 Hartree
213 RY(5)C19 447 0.000152335 β 1.014900437 Hartree
214 RY(6)C19 448 0.000117708 β 2.352311249 Hartree
215 RY(7)C19 449 0.000045065 β 4.225379790 Hartree
216 RY(8)C19 450 0.000003995 β 2.019553499 Hartree
217 RY(9)C19 451 0.000002452 β 1.926658746 Hartree
218 RY(10)C19 452 0.000000633 β 2.281182224 Hartree
219 RY(1)C20 453 0.004545192 β 1.281062885 Hartree
220 RY(2)C20 454 0.002092078 β 0.799962750 Hartree
221 RY(3)C20 455 0.000613975 β 1.564171779 Hartree
222 RY(4)C20 456 0.000574082 β 1.086310823 Hartree
223 RY(5)C20 457 0.000212013 β 1.203656083 Hartree
224 RY(6)C20 458 0.000090975 β 2.346151281 Hartree
225 RY(7)C20 459 0.000041265 β 2.275523799 Hartree
226 RY(8)C20 460 0.000038277 β 3.496244387 Hartree
227 RY(9)C20 461 0.000013304 β 2.439391891 Hartree
228 RY(10)C20 462 0.000001556 β 2.265844721 Hartree
229 RY(1)H21 463 0.000933520 β 0.654503104 Hartree
230 RY(1)H22 464 0.000841210 β 0.579139948 Hartree
231 RY(1)H23 465 0.000812323 β 0.576957546 Hartree
232 RY(1)H24 466 0.000847675 β 0.577303804 Hartree
233 RY(1)H25 467 0.001058735 β 0.587737603 Hartree
234 RY(1)H26 468 0.001261420 β 0.625672651 Hartree

Quote

EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET