WebMO Job Summary

557329: C7H13(+1) 1-ethylcyclopentylium, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C7H13(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -274.452508549 Hartree
Dipole Moment 1.4469 Debye
Server batch (570392)
CPU time 871.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.6586404 0.18875192651
b 1.7112143 0.05707996497
c 1.3974283 0.04661319065

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -10.31335 Ha
2 - 2 - -10.22338 Ha
3 - 2 - -10.22007 Ha
4 - 2 - -10.21951 Ha
5 - 2 - -10.19418 Ha
6 - 2 - -10.19377 Ha
7 - 2 - -10.18369 Ha
8 - 2 - -0.92107 Ha
9 - 2 - -0.82683 Ha
10 - 2 - -0.77168 Ha
11 - 2 - -0.74181 Ha
12 - 2 - -0.67208 Ha
13 - 2 - -0.62139 Ha
14 - 2 - -0.57452 Ha
15 - 2 - -0.53336 Ha
16 - 2 - -0.52228 Ha
17 - 2 - -0.48954 Ha
18 - 2 - -0.458 Ha
19 - 2 - -0.4522 Ha
20 - 2 - -0.43259 Ha
21 - 2 - -0.42469 Ha
22 - 2 - -0.39679 Ha
23 - 2 - -0.38785 Ha
24 - 2 - -0.38301 Ha
25 - 2 - -0.3789 Ha
26 - 2 - -0.37504 Ha
27 - 2 - -0.35745 Ha
28 - 0 - -0.14218 Ha
29 - 0 - -0.0045 Ha
30 - 0 - 0.01395 Ha
31 - 0 - 0.01887 Ha
32 - 0 - 0.0231 Ha
33 - 0 - 0.03596 Ha
34 - 0 - 0.04 Ha
35 - 0 - 0.04232 Ha
36 - 0 - 0.05023 Ha
37 - 0 - 0.05821 Ha
38 - 0 - 0.06932 Ha
39 - 0 - 0.07546 Ha
40 - 0 - 0.08641 Ha
41 - 0 - 0.08839 Ha
42 - 0 - 0.09147 Ha
43 - 0 - 0.0992 Ha
44 - 0 - 0.10839 Ha
45 - 0 - 0.10912 Ha
46 - 0 - 0.11623 Ha
47 - 0 - 0.12025 Ha
48 - 0 - 0.12613 Ha
49 - 0 - 0.13028 Ha
50 - 0 - 0.13631 Ha
51 - 0 - 0.14684 Ha
52 - 0 - 0.15273 Ha
53 - 0 - 0.15727 Ha
54 - 0 - 0.17341 Ha
55 - 0 - 0.17914 Ha
56 - 0 - 0.18045 Ha
57 - 0 - 0.18495 Ha
58 - 0 - 0.19133 Ha
59 - 0 - 0.19437 Ha
60 - 0 - 0.20467 Ha
61 - 0 - 0.21376 Ha
62 - 0 - 0.21648 Ha
63 - 0 - 0.22247 Ha
64 - 0 - 0.23055 Ha
65 - 0 - 0.23271 Ha
66 - 0 - 0.24215 Ha
67 - 0 - 0.25138 Ha
68 - 0 - 0.25714 Ha
69 - 0 - 0.25923 Ha
70 - 0 - 0.26397 Ha
71 - 0 - 0.27275 Ha
72 - 0 - 0.28161 Ha
73 - 0 - 0.28511 Ha
74 - 0 - 0.30426 Ha
75 - 0 - 0.31393 Ha
76 - 0 - 0.3269 Ha
77 - 0 - 0.37483 Ha
78 - 0 - 0.38018 Ha
79 - 0 - 0.41142 Ha
80 - 0 - 0.42197 Ha
81 - 0 - 0.42955 Ha
82 - 0 - 0.44637 Ha
83 - 0 - 0.46467 Ha
84 - 0 - 0.469 Ha
85 - 0 - 0.47792 Ha
86 - 0 - 0.48672 Ha
87 - 0 - 0.50061 Ha
88 - 0 - 0.50781 Ha
89 - 0 - 0.51522 Ha
90 - 0 - 0.52053 Ha
91 - 0 - 0.54691 Ha
92 - 0 - 0.55757 Ha
93 - 0 - 0.56815 Ha
94 - 0 - 0.57919 Ha
95 - 0 - 0.58996 Ha
96 - 0 - 0.5949 Ha
97 - 0 - 0.60767 Ha
98 - 0 - 0.61521 Ha
99 - 0 - 0.6245 Ha
100 - 0 - 0.6282 Ha
101 - 0 - 0.63734 Ha
102 - 0 - 0.63992 Ha
103 - 0 - 0.64268 Ha
104 - 0 - 0.6511 Ha
105 - 0 - 0.67334 Ha
106 - 0 - 0.68341 Ha
107 - 0 - 0.68976 Ha
108 - 0 - 0.6973 Ha
109 - 0 - 0.70453 Ha
110 - 0 - 0.7197 Ha
111 - 0 - 0.72771 Ha
112 - 0 - 0.73606 Ha
113 - 0 - 0.77082 Ha
114 - 0 - 0.80157 Ha
115 - 0 - 0.84154 Ha
116 - 0 - 0.86729 Ha
117 - 0 - 0.88216 Ha
118 - 0 - 0.89116 Ha
119 - 0 - 0.91206 Ha
120 - 0 - 0.9363 Ha
121 - 0 - 0.94685 Ha
122 - 0 - 0.9523 Ha
123 - 0 - 0.96525 Ha
124 - 0 - 0.99118 Ha
125 - 0 - 0.99532 Ha
126 - 0 - 1.04364 Ha
127 - 0 - 1.05421 Ha
128 - 0 - 1.07932 Ha
129 - 0 - 1.11228 Ha
130 - 0 - 1.13519 Ha
131 - 0 - 1.14262 Ha
132 - 0 - 1.15791 Ha
133 - 0 - 1.18103 Ha
134 - 0 - 1.19941 Ha
135 - 0 - 1.20564 Ha
136 - 0 - 1.21452 Ha
137 - 0 - 1.2322 Ha
138 - 0 - 1.24012 Ha
139 - 0 - 1.25628 Ha
140 - 0 - 1.27176 Ha
141 - 0 - 1.31169 Ha
142 - 0 - 1.32557 Ha
143 - 0 - 1.34259 Ha
144 - 0 - 1.35616 Ha
145 - 0 - 1.37392 Ha
146 - 0 - 1.38837 Ha
147 - 0 - 1.40976 Ha
148 - 0 - 1.41407 Ha
149 - 0 - 1.42661 Ha
150 - 0 - 1.47632 Ha
151 - 0 - 1.54729 Ha
152 - 0 - 1.61832 Ha
153 - 0 - 1.65761 Ha
154 - 0 - 1.68022 Ha
155 - 0 - 1.69665 Ha
156 - 0 - 1.72209 Ha
157 - 0 - 1.74027 Ha
158 - 0 - 1.79004 Ha
159 - 0 - 1.81397 Ha
160 - 0 - 1.82182 Ha
161 - 0 - 1.83207 Ha
162 - 0 - 1.84266 Ha
163 - 0 - 1.87965 Ha
164 - 0 - 1.91571 Ha
165 - 0 - 1.93511 Ha
166 - 0 - 1.99959 Ha
167 - 0 - 2.01016 Ha
168 - 0 - 2.0793 Ha
169 - 0 - 2.10304 Ha
170 - 0 - 2.12446 Ha
171 - 0 - 2.12907 Ha
172 - 0 - 2.14779 Ha
173 - 0 - 2.16978 Ha
174 - 0 - 2.18371 Ha
175 - 0 - 2.21013 Ha
176 - 0 - 2.25938 Ha
177 - 0 - 2.27253 Ha
178 - 0 - 2.28005 Ha
179 - 0 - 2.30607 Ha
180 - 0 - 2.32182 Ha
181 - 0 - 2.33778 Ha
182 - 0 - 2.35036 Ha
183 - 0 - 2.35974 Ha
184 - 0 - 2.37809 Ha
185 - 0 - 2.38874 Ha
186 - 0 - 2.43082 Ha
187 - 0 - 2.46336 Ha
188 - 0 - 2.47313 Ha
189 - 0 - 2.49176 Ha
190 - 0 - 2.51533 Ha
191 - 0 - 2.60525 Ha
192 - 0 - 2.64409 Ha
193 - 0 - 2.67454 Ha
194 - 0 - 2.68343 Ha
195 - 0 - 2.69882 Ha
196 - 0 - 2.72199 Ha
197 - 0 - 2.73542 Ha
198 - 0 - 2.76757 Ha
199 - 0 - 2.77553 Ha
200 - 0 - 2.7942 Ha
201 - 0 - 2.82953 Ha
202 - 0 - 2.83094 Ha
203 - 0 - 2.83736 Ha
204 - 0 - 2.86194 Ha
205 - 0 - 2.90579 Ha
206 - 0 - 2.9188 Ha
207 - 0 - 2.98957 Ha
208 - 0 - 3.01504 Ha
209 - 0 - 3.11656 Ha
210 - 0 - 3.16711 Ha
211 - 0 - 3.19844 Ha
212 - 0 - 3.20957 Ha
213 - 0 - 3.23499 Ha
214 - 0 - 3.273 Ha
215 - 0 - 3.27814 Ha
216 - 0 - 3.29239 Ha
217 - 0 - 3.31603 Ha
218 - 0 - 3.34426 Ha
219 - 0 - 3.36277 Ha
220 - 0 - 3.37804 Ha
221 - 0 - 3.3914 Ha
222 - 0 - 3.43794 Ha
223 - 0 - 3.45214 Ha
224 - 0 - 3.47098 Ha
225 - 0 - 3.47756 Ha
226 - 0 - 3.49569 Ha
227 - 0 - 3.52303 Ha
228 - 0 - 3.52614 Ha
229 - 0 - 3.53784 Ha
230 - 0 - 3.54451 Ha
231 - 0 - 3.55561 Ha
232 - 0 - 3.57585 Ha
233 - 0 - 3.57948 Ha
234 - 0 - 3.58133 Ha
235 - 0 - 3.60158 Ha
236 - 0 - 3.62899 Ha
237 - 0 - 3.6599 Ha
238 - 0 - 3.68459 Ha
239 - 0 - 3.68903 Ha
240 - 0 - 3.70594 Ha
241 - 0 - 3.72325 Ha
242 - 0 - 3.80909 Ha
243 - 0 - 3.83605 Ha
244 - 0 - 3.87796 Ha
245 - 0 - 3.91618 Ha
246 - 0 - 4.00456 Ha
247 - 0 - 4.05851 Ha
248 - 0 - 4.13627 Ha
249 - 0 - 4.17298 Ha
250 - 0 - 4.19252 Ha
251 - 0 - 4.22308 Ha
252 - 0 - 4.24235 Ha
253 - 0 - 4.26494 Ha
254 - 0 - 4.32103 Ha
255 - 0 - 4.39635 Ha
256 - 0 - 4.44654 Ha
257 - 0 - 4.48396 Ha
258 - 0 - 4.52724 Ha
259 - 0 - 4.67563 Ha
260 - 0 - 4.73255 Ha
261 - 0 - 23.72157 Ha
262 - 0 - 23.85278 Ha
263 - 0 - 23.86937 Ha
264 - 0 - 23.91273 Ha
265 - 0 - 24.03816 Ha
266 - 0 - 24.12049 Ha
267 - 0 - 24.14482 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.50157  
2 C -0.37974  
3 C -0.38195  
4 C -0.51448  
5 C 0.56037  
6 C -0.50976  
7 C -0.58123  
8 H 0.22689  
9 H 0.21587  
10 H 0.21752  
11 H 0.27230  
12 H 0.31009  
13 H 0.31298  
14 H 0.28092  
15 H 0.22870  
16 H 0.21623  
17 H 0.21550  
18 H 0.22899  
19 H 0.30886  
20 H 0.27352  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999984737 - -10.219400575 Hartree
2 C1 Val(2s) 1.044795179 - -0.199569432 Hartree
3 C1 Ryd(3s) 0.000954667 - 1.213784346 Hartree
4 C1 Ryd(4s) 0.000100689 - 7.565935182 Hartree
5 C1 Ryd(5s) 0.000002812 - 15.804599699 Hartree
6 C1 Val(2p) 1.061392268 - -0.118128768 Hartree
7 C1 Ryd(4p) 0.003081939 - 0.650416893 Hartree
8 C1 Ryd(3p) 0.000271277 - 0.645018611 Hartree
9 C1 Ryd(5p) 0.000099129 - 2.940111945 Hartree
10 C1 Val(2p) 1.187562348 - -0.138241638 Hartree
11 C1 Ryd(4p) 0.004559688 - 0.684613964 Hartree
12 C1 Ryd(3p) 0.000344834 - 0.534518945 Hartree
13 C1 Ryd(5p) 0.000041244 - 3.284744847 Hartree
14 C1 Val(2p) 1.189203044 - -0.153957738 Hartree
15 C1 Ryd(4p) 0.001278258 - 0.587707819 Hartree
16 C1 Ryd(3p) 0.000091174 - 0.430430597 Hartree
17 C1 Ryd(5p) 0.000039851 - 3.126247469 Hartree
18 C1 Ryd(3d) 0.002450623 - 1.639165177 Hartree
19 C1 Ryd(4d) 0.000089959 - 3.605427696 Hartree
20 C1 Ryd(3d) 0.000617331 - 1.276974402 Hartree
21 C1 Ryd(4d) 0.000088712 - 3.215345808 Hartree
22 C1 Ryd(3d) 0.000865620 - 1.385545378 Hartree
23 C1 Ryd(4d) 0.000161134 - 3.412640181 Hartree
24 C1 Ryd(3d) 0.000542063 - 1.499001984 Hartree
25 C1 Ryd(4d) 0.000333072 - 3.602297488 Hartree
26 C1 Ryd(3d) 0.002586161 - 1.542301145 Hartree
27 C1 Ryd(4d) 0.000034932 - 3.636975546 Hartree
28 C2 Cor(1s) 1.999985776 - -10.194047254 Hartree
29 C2 Val(2s) 1.039791668 - -0.176998843 Hartree
30 C2 Ryd(3s) 0.000586344 - 1.097451602 Hartree
31 C2 Ryd(4s) 0.000131402 - 4.384336244 Hartree
32 C2 Ryd(5s) 0.000001312 - 19.781611057 Hartree
33 C2 Val(2p) 1.102025237 - -0.096956520 Hartree
34 C2 Ryd(4p) 0.003339130 - 0.645979435 Hartree
35 C2 Ryd(3p) 0.000220760 - 0.322341415 Hartree
36 C2 Ryd(5p) 0.000052907 - 3.296058309 Hartree
37 C2 Val(2p) 1.021867163 - -0.083169147 Hartree
38 C2 Ryd(4p) 0.001789486 - 0.611440056 Hartree
39 C2 Ryd(3p) 0.000211512 - 0.297965994 Hartree
40 C2 Ryd(5p) 0.000096053 - 3.166648944 Hartree
41 C2 Val(2p) 1.201500044 - -0.106391101 Hartree
42 C2 Ryd(4p) 0.002455729 - 0.696526712 Hartree
43 C2 Ryd(3p) 0.000066807 - 0.284893092 Hartree
44 C2 Ryd(5p) 0.000036727 - 3.321599245 Hartree
45 C2 Ryd(3d) 0.000954779 - 1.604111888 Hartree
46 C2 Ryd(4d) 0.000158420 - 3.464580518 Hartree
47 C2 Ryd(3d) 0.000782194 - 1.598366058 Hartree
48 C2 Ryd(4d) 0.000239297 - 3.382228361 Hartree
49 C2 Ryd(3d) 0.000397135 - 1.520199317 Hartree
50 C2 Ryd(4d) 0.000133424 - 3.204425586 Hartree
51 C2 Ryd(3d) 0.000715357 - 1.607899608 Hartree
52 C2 Ryd(4d) 0.000194928 - 3.458149660 Hartree
53 C2 Ryd(3d) 0.001936444 - 1.651088099 Hartree
54 C2 Ryd(4d) 0.000065015 - 3.551971709 Hartree
55 C3 Cor(1s) 1.999985686 - -10.193708172 Hartree
56 C3 Val(2s) 1.039331047 - -0.176795472 Hartree
57 C3 Ryd(3s) 0.000622440 - 1.116879618 Hartree
58 C3 Ryd(4s) 0.000134264 - 3.966647420 Hartree
59 C3 Ryd(5s) 0.000001172 - 20.618779317 Hartree
60 C3 Val(2p) 1.026558682 - -0.085957321 Hartree
61 C3 Ryd(4p) 0.002230603 - 0.622860659 Hartree
62 C3 Ryd(3p) 0.000198844 - 0.327709820 Hartree
63 C3 Ryd(5p) 0.000082558 - 3.226631361 Hartree
64 C3 Val(2p) 1.097072377 - -0.093395147 Hartree
65 C3 Ryd(4p) 0.002857706 - 0.641936232 Hartree
66 C3 Ryd(3p) 0.000208367 - 0.316072854 Hartree
67 C3 Ryd(5p) 0.000062989 - 3.258304616 Hartree
68 C3 Val(2p) 1.204442782 - -0.106409613 Hartree
69 C3 Ryd(4p) 0.002556697 - 0.704018615 Hartree
70 C3 Ryd(3p) 0.000062776 - 0.281551350 Hartree
71 C3 Ryd(5p) 0.000033659 - 3.330258053 Hartree
72 C3 Ryd(3d) 0.000346746 - 1.580688858 Hartree
73 C3 Ryd(4d) 0.000284434 - 3.412664462 Hartree
74 C3 Ryd(3d) 0.000392725 - 1.548711932 Hartree
75 C3 Ryd(4d) 0.000179681 - 3.260010470 Hartree
76 C3 Ryd(3d) 0.000736844 - 1.577754449 Hartree
77 C3 Ryd(4d) 0.000205823 - 3.328031092 Hartree
78 C3 Ryd(3d) 0.001282400 - 1.648664425 Hartree
79 C3 Ryd(4d) 0.000077055 - 3.522637485 Hartree
80 C3 Ryd(3d) 0.001935497 - 1.652493675 Hartree
81 C3 Ryd(4d) 0.000070210 - 3.543033646 Hartree
82 C4 Cor(1s) 1.999984553 - -10.219954505 Hartree
83 C4 Val(2s) 1.045397655 - -0.199114956 Hartree
84 C4 Ryd(3s) 0.000892091 - 1.246620392 Hartree
85 C4 Ryd(4s) 0.000145345 - 10.419761104 Hartree
86 C4 Ryd(5s) 0.000005104 - 11.840752248 Hartree
87 C4 Val(2p) 1.112436662 - -0.122119740 Hartree
88 C4 Ryd(4p) 0.003348716 - 0.699516601 Hartree
89 C4 Ryd(3p) 0.000269075 - 0.669406417 Hartree
90 C4 Ryd(5p) 0.000096654 - 3.016532517 Hartree
91 C4 Val(2p) 1.138436527 - -0.137075343 Hartree
92 C4 Ryd(4p) 0.002812792 - 0.611995749 Hartree
93 C4 Ryd(3p) 0.000403117 - 0.670804730 Hartree
94 C4 Ryd(5p) 0.000045902 - 3.191539758 Hartree
95 C4 Val(2p) 1.200557246 - -0.154448183 Hartree
96 C4 Ryd(4p) 0.001582845 - 0.603261815 Hartree
97 C4 Ryd(3p) 0.000115768 - 0.462138040 Hartree
98 C4 Ryd(5p) 0.000031018 - 3.109128498 Hartree
99 C4 Ryd(3d) 0.001500768 - 1.529607399 Hartree
100 C4 Ryd(4d) 0.000235116 - 3.621248187 Hartree
101 C4 Ryd(3d) 0.000883252 - 1.340661635 Hartree
102 C4 Ryd(4d) 0.000134727 - 3.348941426 Hartree
103 C4 Ryd(3d) 0.000544265 - 1.333078615 Hartree
104 C4 Ryd(4d) 0.000132513 - 3.355640875 Hartree
105 C4 Ryd(3d) 0.001488331 - 1.585055954 Hartree
106 C4 Ryd(4d) 0.000175784 - 3.558027804 Hartree
107 C4 Ryd(3d) 0.002786736 - 1.531898228 Hartree
108 C4 Ryd(4d) 0.000037131 - 3.622126123 Hartree
109 C5 Cor(1s) 1.999988685 - -10.313265139 Hartree
110 C5 Val(2s) 0.962577188 - -0.198068072 Hartree
111 C5 Ryd(4s) 0.000905347 - 1.079773602 Hartree
112 C5 Ryd(3s) 0.000728870 - 0.871735394 Hartree
113 C5 Ryd(5s) 0.000002941 - 22.285992739 Hartree
114 C5 Val(2p) 1.014548929 - -0.073606261 Hartree
115 C5 Ryd(3p) 0.004835543 - 0.913322846 Hartree
116 C5 Ryd(4p) 0.000271500 - 1.184437894 Hartree
117 C5 Ryd(5p) 0.000036694 - 2.840485182 Hartree
118 C5 Val(2p) 1.000045005 - -0.085396563 Hartree
119 C5 Ryd(3p) 0.003655200 - 0.753786966 Hartree
120 C5 Ryd(4p) 0.000392356 - 1.176175397 Hartree
121 C5 Ryd(5p) 0.000015290 - 2.909902101 Hartree
122 C5 Val(2p) 0.446415898 - -0.166413381 Hartree
123 C5 Ryd(3p) 0.000609620 - 0.436968795 Hartree
124 C5 Ryd(4p) 0.000121792 - 0.827581896 Hartree
125 C5 Ryd(5p) 0.000005309 - 2.613142205 Hartree
126 C5 Ryd(3d) 0.000898130 - 2.237878577 Hartree
127 C5 Ryd(4d) 0.000298700 - 3.480045200 Hartree
128 C5 Ryd(3d) 0.000322239 - 2.032275870 Hartree
129 C5 Ryd(4d) 0.000085913 - 2.773607947 Hartree
130 C5 Ryd(3d) 0.000415469 - 2.015930059 Hartree
131 C5 Ryd(4d) 0.000064502 - 2.678573333 Hartree
132 C5 Ryd(3d) 0.000757894 - 2.217487343 Hartree
133 C5 Ryd(4d) 0.000340827 - 3.499160890 Hartree
134 C5 Ryd(3d) 0.000914714 - 2.153121272 Hartree
135 C5 Ryd(4d) 0.000373651 - 2.927250353 Hartree
136 C6 Cor(1s) 1.999984835 - -10.223265439 Hartree
137 C6 Val(2s) 1.036160644 - -0.202655219 Hartree
138 C6 Ryd(3s) 0.001926308 - 1.162639867 Hartree
139 C6 Ryd(4s) 0.000086276 - 2.933430340 Hartree
140 C6 Ryd(5s) 0.000005890 - 21.383530403 Hartree
141 C6 Val(2p) 1.073788172 - -0.118493299 Hartree
142 C6 Ryd(3p) 0.001869163 - 0.635739191 Hartree
143 C6 Ryd(4p) 0.000362289 - 1.337565999 Hartree
144 C6 Ryd(5p) 0.000108949 - 2.475860513 Hartree
145 C6 Val(2p) 1.179058493 - -0.138402296 Hartree
146 C6 Ryd(3p) 0.005164499 - 0.590457909 Hartree
147 C6 Ryd(4p) 0.000157849 - 1.113766545 Hartree
148 C6 Ryd(5p) 0.000051400 - 2.592673484 Hartree
149 C6 Val(2p) 1.203213676 - -0.155189723 Hartree
150 C6 Ryd(3p) 0.001443482 - 0.582682944 Hartree
151 C6 Ryd(4p) 0.000050526 - 1.029868987 Hartree
152 C6 Ryd(5p) 0.000018614 - 2.431440800 Hartree
153 C6 Ryd(3d) 0.000875662 - 1.747342867 Hartree
154 C6 Ryd(4d) 0.000223141 - 3.446017855 Hartree
155 C6 Ryd(3d) 0.000386434 - 1.437750678 Hartree
156 C6 Ryd(4d) 0.000111934 - 3.097740398 Hartree
157 C6 Ryd(3d) 0.001196867 - 1.600995686 Hartree
158 C6 Ryd(4d) 0.000062181 - 3.361851865 Hartree
159 C6 Ryd(3d) 0.001469810 - 1.703610877 Hartree
160 C6 Ryd(4d) 0.000206186 - 3.501174622 Hartree
161 C6 Ryd(3d) 0.001753637 - 1.663508865 Hartree
162 C6 Ryd(4d) 0.000023737 - 3.367504897 Hartree
163 C7 Cor(1s) 1.999986060 - -10.183580026 Hartree
164 C7 Val(2s) 1.094938400 - -0.196886772 Hartree
165 C7 Ryd(3s) 0.000501823 - 0.981018218 Hartree
166 C7 Ryd(5s) 0.000018115 - 16.893276437 Hartree
167 C7 Ryd(4s) 0.000003357 - 5.583443515 Hartree
168 C7 Val(2p) 1.132482207 - -0.103962331 Hartree
169 C7 Ryd(3p) 0.002472244 - 0.625070617 Hartree
170 C7 Ryd(4p) 0.000187635 - 0.944333859 Hartree
171 C7 Ryd(5p) 0.000021180 - 2.887805007 Hartree
172 C7 Val(2p) 1.127696492 - -0.098000026 Hartree
173 C7 Ryd(3p) 0.001249683 - 0.533343576 Hartree
174 C7 Ryd(4p) 0.000051717 - 0.915821976 Hartree
175 C7 Ryd(5p) 0.000049733 - 2.834368673 Hartree
176 C7 Val(2p) 1.215763892 - -0.111712690 Hartree
177 C7 Ryd(3p) 0.000844967 - 0.544345793 Hartree
178 C7 Ryd(4p) 0.000012405 - 0.825625411 Hartree
179 C7 Ryd(5p) 0.000006179 - 2.833989280 Hartree
180 C7 Ryd(3d) 0.001339649 - 1.836882613 Hartree
181 C7 Ryd(4d) 0.000010937 - 3.243191386 Hartree
182 C7 Ryd(3d) 0.000265885 - 1.605455284 Hartree
183 C7 Ryd(4d) 0.000047699 - 2.930697565 Hartree
184 C7 Ryd(3d) 0.001287352 - 1.792666393 Hartree
185 C7 Ryd(4d) 0.000033899 - 3.187578833 Hartree
186 C7 Ryd(3d) 0.000359193 - 1.687209564 Hartree
187 C7 Ryd(4d) 0.000082944 - 3.044699519 Hartree
188 C7 Ryd(3d) 0.001500089 - 1.790492808 Hartree
189 C7 Ryd(4d) 0.000017383 - 3.181538682 Hartree
190 H8 Val(1s) 0.772147396 - 0.048059801 Hartree
191 H8 Ryd(2s) 0.000379824 - 0.435363993 Hartree
192 H8 Ryd(3s) 0.000026066 - 2.359402714 Hartree
193 H8 Ryd(2p) 0.000396218 - 2.454123039 Hartree
194 H8 Ryd(2p) 0.000117982 - 2.029612428 Hartree
195 H8 Ryd(2p) 0.000046468 - 1.906486375 Hartree
196 H9 Val(1s) 0.782884493 - 0.042204008 Hartree
197 H9 Ryd(2s) 0.000621887 - 0.439366467 Hartree
198 H9 Ryd(3s) 0.000045197 - 2.327888848 Hartree
199 H9 Ryd(2p) 0.000065321 - 1.939513768 Hartree
200 H9 Ryd(2p) 0.000299529 - 2.289473038 Hartree
201 H9 Ryd(2p) 0.000215803 - 2.173245685 Hartree
202 H10 Val(1s) 0.781159838 - 0.042447268 Hartree
203 H10 Ryd(2s) 0.000698776 - 0.459755434 Hartree
204 H10 Ryd(3s) 0.000048660 - 2.326288566 Hartree
205 H10 Ryd(2p) 0.000060655 - 1.938241177 Hartree
206 H10 Ryd(2p) 0.000111512 - 2.004442250 Hartree
207 H10 Ryd(2p) 0.000396971 - 2.457211806 Hartree
208 H11 Val(1s) 0.725715390 - 0.027248120 Hartree
209 H11 Ryd(2s) 0.001238553 - 0.604833894 Hartree
210 H11 Ryd(3s) 0.000040315 - 2.258458690 Hartree
211 H11 Ryd(2p) 0.000097919 - 1.979680706 Hartree
212 H11 Ryd(2p) 0.000420242 - 2.306060849 Hartree
213 H11 Ryd(2p) 0.000191110 - 2.112798816 Hartree
214 H12 Val(1s) 0.688016085 - 0.011497073 Hartree
215 H12 Ryd(2s) 0.001091221 - 0.842770750 Hartree
216 H12 Ryd(3s) 0.000046465 - 2.067176953 Hartree
217 H12 Ryd(2p) 0.000115317 - 1.957910447 Hartree
218 H12 Ryd(2p) 0.000170578 - 2.030523249 Hartree
219 H12 Ryd(2p) 0.000468658 - 2.382411239 Hartree
220 H13 Val(1s) 0.685170005 - 0.013441676 Hartree
221 H13 Ryd(2s) 0.001116023 - 0.859384168 Hartree
222 H13 Ryd(3s) 0.000031808 - 2.047416233 Hartree
223 H13 Ryd(2p) 0.000102835 - 2.009426981 Hartree
224 H13 Ryd(2p) 0.000115221 - 1.977859185 Hartree
225 H13 Ryd(2p) 0.000484281 - 2.433794425 Hartree
226 H14 Val(1s) 0.717573982 - 0.038978138 Hartree
227 H14 Ryd(2s) 0.000773222 - 0.674312814 Hartree
228 H14 Ryd(3s) 0.000060173 - 2.210666417 Hartree
229 H14 Ryd(2p) 0.000193637 - 2.168619538 Hartree
230 H14 Ryd(2p) 0.000338822 - 2.244355753 Hartree
231 H14 Ryd(2p) 0.000138400 - 2.110020186 Hartree
232 H15 Val(1s) 0.769847151 - 0.053591988 Hartree
233 H15 Ryd(2s) 0.000655276 - 0.460192912 Hartree
234 H15 Ryd(3s) 0.000051022 - 2.410132768 Hartree
235 H15 Ryd(2p) 0.000243948 - 2.171909128 Hartree
236 H15 Ryd(2p) 0.000332911 - 2.298569552 Hartree
237 H15 Ryd(2p) 0.000173570 - 2.138963081 Hartree
238 H16 Val(1s) 0.781923147 - 0.044449305 Hartree
239 H16 Ryd(2s) 0.001050863 - 0.532157538 Hartree
240 H16 Ryd(3s) 0.000046036 - 2.353730690 Hartree
241 H16 Ryd(2p) 0.000100715 - 2.033805966 Hartree
242 H16 Ryd(2p) 0.000081583 - 2.048442966 Hartree
243 H16 Ryd(2p) 0.000572214 - 2.477848444 Hartree
244 H17 Val(1s) 0.782684620 - 0.044222302 Hartree
245 H17 Ryd(2s) 0.001020407 - 0.528231052 Hartree
246 H17 Ryd(3s) 0.000043287 - 2.348111487 Hartree
247 H17 Ryd(2p) 0.000081110 - 2.068625521 Hartree
248 H17 Ryd(2p) 0.000090398 - 2.008723240 Hartree
249 H17 Ryd(2p) 0.000581097 - 2.483969701 Hartree
250 H18 Val(1s) 0.769594384 - 0.053620343 Hartree
251 H18 Ryd(2s) 0.000613731 - 0.461788003 Hartree
252 H18 Ryd(3s) 0.000051578 - 2.404589674 Hartree
253 H18 Ryd(2p) 0.000430012 - 2.392671844 Hartree
254 H18 Ryd(2p) 0.000152004 - 2.078387347 Hartree
255 H18 Ryd(2p) 0.000166710 - 2.131958475 Hartree
256 H19 Val(1s) 0.689111338 - 0.009830627 Hartree
257 H19 Ryd(2s) 0.001274736 - 0.849361690 Hartree
258 H19 Ryd(3s) 0.000031011 - 2.058008107 Hartree
259 H19 Ryd(2p) 0.000107068 - 1.947559534 Hartree
260 H19 Ryd(2p) 0.000097662 - 2.011277900 Hartree
261 H19 Ryd(2p) 0.000514871 - 2.442170655 Hartree
262 H20 Val(1s) 0.724743924 - 0.038672953 Hartree
263 H20 Ryd(2s) 0.000974794 - 0.609355034 Hartree
264 H20 Ryd(3s) 0.000084598 - 2.251085129 Hartree
265 H20 Ryd(2p) 0.000064400 - 2.006935137 Hartree
266 H20 Ryd(2p) 0.000503023 - 2.435726518 Hartree
267 H20 Ryd(2p) 0.000110408 - 2.068318623 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999984737 - -10.219400575 Hartree
2 CR(1)C2 s(100.00%) 1.999985776 - -10.194047254 Hartree
3 CR(1)C3 s(100.00%) 1.999985686 - -10.193708172 Hartree
4 CR(1)C4 s(100.00%) 1.999984553 - -10.219954505 Hartree
5 CR(1)C5 s(100.00%) 1.999988685 - -10.313265139 Hartree
6 CR(1)C6 s(100.00%) 1.999984835 - -10.223265439 Hartree
7 CR(1)C7 s(100.00%) 1.999986060 - -10.183580026 Hartree
8 BD(1)C1(C2) 1s(28.37%)p2.52(71.50%)d0.00(0.13%) 1.038292942 - -0.119967100 Hartree
9 BD(1)C2(C1) 2s(25.77%)p2.88(74.10%)d0.00(0.13%) 0.945807521 - -0.087431474 Hartree
10 BD(1)C1(C5) 1s(28.86%)p2.46(70.92%)d0.01(0.22%) 1.008529954 - -0.119695186 Hartree
11 BD(1)C5(C1) 5s(32.03%)p2.12(67.90%)d0.00(0.07%) 0.991325320 - -0.113990076 Hartree
12 BD(1)C1(H19) 1s(18.53%)p4.39(81.29%)d0.01(0.17%) 1.198389108 - -0.178724600 Hartree
13 BD(1)H19(C1) 19s(99.93%)p0.00(0.07%) 0.689596806 - 0.010797621 Hartree
14 BD(1)C1(H20) 1s(24.15%)p3.14(75.77%)d0.00(0.07%) 1.248031788 - -0.177688020 Hartree
15 BD(1)H20(C1) 20s(99.94%)p0.00(0.06%) 0.725213338 - 0.039692181 Hartree
16 BD(1)C2(C3) 2s(27.22%)p2.67(72.63%)d0.01(0.14%) 0.994861208 - -0.091138691 Hartree
17 BD(1)C3(C2) 3s(27.25%)p2.66(72.61%)d0.01(0.14%) 0.994876025 - -0.090998787 Hartree
18 BD(1)C2(H17) 2s(22.85%)p3.37(77.06%)d0.00(0.10%) 1.210462996 - -0.136572880 Hartree
19 BD(1)H17(C2) 17s(99.93%)p0.00(0.07%) 0.783240968 - 0.045259502 Hartree
20 BD(1)C2(H18) 2s(24.05%)p3.16(75.89%)d0.00(0.06%) 1.221981651 - -0.136986661 Hartree
21 BD(1)H18(C2) 18s(99.93%)p0.00(0.07%) 0.770151727 - 0.054250831 Hartree
22 BD(1)C3(C4) 3s(25.88%)p2.86(73.99%)d0.00(0.13%) 0.947475883 - -0.087154657 Hartree
23 BD(1)C4(C3) 4s(28.55%)p2.50(71.32%)d0.00(0.13%) 1.040251048 - -0.120150942 Hartree
24 BD(1)C3(H15) 3s(24.02%)p3.16(75.91%)d0.00(0.06%) 1.222231375 - -0.136775175 Hartree
25 BD(1)H15(C3) 15s(99.93%)p0.00(0.07%) 0.770406530 - 0.054214546 Hartree
26 BD(1)C3(H16) 3s(22.74%)p3.39(77.17%)d0.00(0.09%) 1.210685143 - -0.136210848 Hartree
27 BD(1)H16(C3) 16s(99.93%)p0.00(0.07%) 0.782476045 - 0.045441522 Hartree
28 BD(1)C4(C5) 4s(28.82%)p2.46(70.95%)d0.01(0.23%) 1.013400421 - -0.121706689 Hartree
29 BD(1)C5(C4) 5s(31.91%)p2.13(68.03%)d0.00(0.06%) 0.989684863 - -0.114213997 Hartree
30 BD(1)C4(H13) 4s(18.90%)p4.28(80.94%)d0.01(0.17%) 1.206007248 - -0.179154187 Hartree
31 BD(1)H13(C4) 13s(99.93%)p0.00(0.07%) 0.685639899 - 0.014341544 Hartree
32 BD(1)C4(H14) 4s(23.66%)p3.22(76.26%)d0.00(0.08%) 1.247100552 - -0.178100271 Hartree
33 BD(1)H14(C4) 14s(99.94%)p0.00(0.06%) 0.718033191 - 0.039917318 Hartree
34 BD(1)C5(C6) 5s(35.97%)p1.78(63.98%)d0.00(0.05%) 1.001303310 - -0.118037604 Hartree
35 BD(1)C6(C5) 6s(30.19%)p2.31(69.63%)d0.01(0.18%) 1.008157625 - -0.116646863 Hartree
36 BD(1)C6(C7) 6s(30.24%)p2.31(69.70%)d0.00(0.06%) 1.055733945 - -0.128861535 Hartree
37 BD(1)C7(C6) 7s(28.52%)p2.50(71.36%)d0.00(0.12%) 0.936252256 - -0.080763192 Hartree
38 BD(1)C6(H11) 6s(21.33%)p3.68(78.57%)d0.00(0.09%) 1.232861856 - -0.174451811 Hartree
39 BD(1)H11(C6) 11s(99.93%)p0.00(0.07%) 0.726216214 - 0.028538286 Hartree
40 BD(1)C6(H12) 6s(18.33%)p4.45(81.54%)d0.01(0.13%) 1.204006329 - -0.179160021 Hartree
41 BD(1)H12(C6) 12s(99.93%)p0.00(0.07%) 0.688539168 - 0.012554270 Hartree
42 BD(1)C7(H8) 7s(23.57%)p3.24(76.34%)d0.00(0.09%) 1.218068096 - -0.136783953 Hartree
43 BD(1)H8(C7) 8s(99.95%)p0.00(0.05%) 0.772567499 - 0.048650687 Hartree
44 BD(1)C7(H9) 7s(24.01%)p3.16(75.89%)d0.00(0.10%) 1.211025025 - -0.138985802 Hartree
45 BD(1)H9(C7) 9s(99.94%)p0.00(0.06%) 0.783322100 - 0.043089282 Hartree
46 BD(1)C7(H10) 7s(23.87%)p3.19(76.03%)d0.00(0.10%) 1.211810057 - -0.139496900 Hartree
47 BD(1)H10(C7) 10s(99.95%)p0.00(0.05%) 0.781584944 - 0.043420792 Hartree
48 RY(1)C1 s(0.43%)p99.99(93.88%)d13.38(5.69%) 0.445577748 - -0.165372591 Hartree
49 RY(2)C1 s(15.26%)p4.09(62.51%)d1.46(22.23%) 0.004753462 - 0.829443106 Hartree
50 RY(3)C1 s(0.77%)p86.53(66.96%)d41.70(32.27%) 0.001731673 - 1.030532076 Hartree
51 RY(4)C1 s(27.10%)p1.77(47.93%)d0.92(24.97%) 0.000626927 - 1.275376482 Hartree
52 RY(5)C1 s(29.00%)p1.51(43.70%)d0.94(27.29%) 0.000295931 - 1.242069812 Hartree
53 RY(6)C1 s(8.83%)p2.94(25.96%)d7.38(65.21%) 0.000238373 - 1.790652985 Hartree
54 RY(7)C1 s(14.14%)p2.23(31.46%)d3.85(54.40%) 0.000192610 - 1.667420280 Hartree
55 RY(8)C1 s(10.49%)p4.03(42.24%)d4.51(47.28%) 0.000181034 - 2.679146874 Hartree
56 RY(9)C1 s(4.24%)p6.87(29.12%)d15.72(66.64%) 0.000119723 - 2.016284741 Hartree
57 RY(10)C1 s(22.00%)p2.38(52.30%)d1.17(25.71%) 0.000072753 - 1.585820842 Hartree
58 RY(11)C1 s(1.76%)p20.15(35.47%)d35.66(62.77%) 0.000071193 - 3.171024133 Hartree
59 RY(12)C1 s(20.78%)p2.89(60.02%)d0.92(19.20%) 0.000030540 - 1.785183299 Hartree
60 RY(13)C1 s(17.21%)p2.07(35.68%)d2.74(47.11%) 0.000015586 - 2.420719953 Hartree
61 RY(14)C1 s(15.99%)p2.76(44.10%)d2.50(39.91%) 0.000006962 - 1.977537239 Hartree
62 RY(15)C1 s(9.30%)p2.53(23.53%)d7.22(67.17%) 0.000003627 - 2.225224780 Hartree
63 RY(16)C1 s(1.82%)p16.28(29.60%)d37.72(68.58%) 0.000001617 - 4.079606753 Hartree
64 RY(17)C1 s(14.31%)p1.23(17.58%)d4.76(68.12%) 0.000001523 - 2.264306778 Hartree
65 RY(18)C1 s(22.91%)p1.72(39.31%)d1.65(37.78%) 0.000000447 - 2.568408572 Hartree
66 RY(19)C1 s(8.63%)p1.95(16.81%)d8.64(74.56%) 0.000000034 - 4.712998629 Hartree
67 RY(20)C1 s(25.72%)p1.97(50.78%)d0.91(23.50%) 0.000000000 - 4.722697950 Hartree
68 RY(21)C1 s(7.72%)p5.52(42.59%)d6.44(49.69%) 0.000000063 - 6.260485331 Hartree
69 RY(22)C1 s(21.68%)p0.41(8.97%)d3.20(69.34%) 0.000000009 - 4.760773660 Hartree
70 RY(1)C2 s(5.88%)p14.63(86.12%)d1.36(8.00%) 0.000000131 - 7.204268176 Hartree
71 RY(2)C2 s(0.15%)p99.99(76.41%)d99.99(23.44%) 0.003845204 - 0.842562238 Hartree
72 RY(3)C2 s(0.54%)p99.99(87.19%)d22.91(12.27%) 0.001314635 - 1.258749505 Hartree
73 RY(4)C2 s(30.06%)p1.20(36.00%)d1.13(33.94%) 0.000523595 - 1.266826234 Hartree
74 RY(5)C2 s(29.97%)p1.39(41.79%)d0.94(28.24%) 0.000306797 - 1.874751470 Hartree
75 RY(6)C2 s(1.79%)p14.08(25.18%)d40.86(73.04%) 0.000218960 - 2.204544610 Hartree
76 RY(7)C2 s(20.26%)p0.79(15.95%)d3.15(63.79%) 0.000148231 - 2.818334278 Hartree
77 RY(8)C2 s(10.58%)p2.49(26.32%)d5.96(63.10%) 0.000114876 - 1.911407534 Hartree
78 RY(9)C2 s(2.34%)p26.72(62.42%)d15.08(35.24%) 0.000070325 - 1.579237141 Hartree
79 RY(10)C2 s(11.42%)p3.93(44.95%)d3.82(43.62%) 0.000052907 - 2.302707055 Hartree
80 RY(11)C2 s(4.91%)p2.89(14.20%)d16.47(80.89%) 0.000021852 - 1.609111587 Hartree
81 RY(12)C2 s(21.17%)p1.81(38.31%)d1.91(40.52%) 0.000010804 - 2.004602357 Hartree
82 RY(13)C2 s(7.95%)p5.38(42.81%)d6.19(49.24%) 0.000003762 - 1.098159389 Hartree
83 RY(14)C2 s(6.86%)p4.23(29.03%)d9.34(64.10%) 0.000000044 - 4.211168065 Hartree
84 RY(15)C2 s(64.64%)p0.07(4.56%)d0.48(30.80%) 0.000000679 - 2.863754891 Hartree
85 RY(16)C2 s(32.11%)p0.90(29.03%)d1.21(38.85%) 0.000000005 - 15.242654534 Hartree
86 RY(17)C2 s(19.81%)p1.02(20.29%)d3.02(59.89%) 0.000000928 - 2.844219629 Hartree
87 RY(18)C2 s(2.30%)p18.57(42.71%)d23.91(54.99%) 0.000001748 - 2.686963370 Hartree
88 RY(19)C2 s(8.88%)p6.72(59.68%)d3.54(31.45%) 0.000000211 - 1.975461687 Hartree
89 RY(20)C2 s(5.94%)p4.12(24.51%)d11.70(69.55%) 0.000000011 - 2.284621288 Hartree
90 RY(21)C2 s(2.21%)p20.43(45.15%)d23.82(52.64%) 0.000000001 - 3.279945558 Hartree
91 RY(22)C2 s(10.31%)p4.63(47.71%)d4.07(41.98%) 0.000000264 - 1.456299136 Hartree
92 RY(1)C3 s(5.61%)p15.39(86.37%)d1.43(8.01%) 0.000000063 - 5.322405447 Hartree
93 RY(2)C3 s(0.14%)p99.99(79.17%)d99.99(20.69%) 0.003774718 - 0.853363386 Hartree
94 RY(3)C3 s(1.51%)p56.45(85.39%)d8.66(13.10%) 0.001438193 - 1.184609249 Hartree
95 RY(4)C3 s(42.81%)p0.75(31.97%)d0.59(25.23%) 0.000518546 - 1.333836932 Hartree
96 RY(5)C3 s(16.98%)p2.45(41.68%)d2.43(41.34%) 0.000301194 - 1.769311315 Hartree
97 RY(6)C3 s(10.54%)p2.77(29.15%)d5.72(60.32%) 0.000213700 - 2.058439508 Hartree
98 RY(7)C3 s(16.61%)p1.06(17.56%)d3.96(65.83%) 0.000170065 - 2.636085933 Hartree
99 RY(8)C3 s(15.46%)p1.56(24.11%)d3.91(60.43%) 0.000123578 - 1.937342746 Hartree
100 RY(9)C3 s(2.96%)p20.44(60.48%)d12.36(36.56%) 0.000072409 - 1.628602279 Hartree
101 RY(10)C3 s(1.42%)p24.85(35.38%)d44.38(63.19%) 0.000045166 - 2.565199328 Hartree
102 RY(11)C3 s(7.10%)p2.15(15.29%)d10.93(77.61%) 0.000024982 - 1.474493412 Hartree
103 RY(12)C3 s(19.16%)p1.61(30.77%)d2.61(50.07%) 0.000009667 - 2.043853576 Hartree
104 RY(13)C3 s(6.00%)p9.66(57.96%)d6.01(36.04%) 0.000002930 - 2.387291439 Hartree
105 RY(14)C3 s(32.25%)p1.70(54.80%)d0.40(12.96%) 0.000000074 - 2.512753509 Hartree
106 RY(15)C3 s(8.22%)p4.34(35.67%)d6.83(56.11%) 0.000000008 - 9.090995532 Hartree
107 RY(16)C3 s(21.14%)p2.58(54.52%)d1.15(24.34%) 0.000000178 - 2.010297927 Hartree
108 RY(17)C3 s(23.48%)p0.95(22.25%)d2.31(54.27%) 0.000001067 - 3.192067376 Hartree
109 RY(18)C3 s(14.21%)p3.03(43.12%)d3.00(42.67%) 0.000001479 - 2.255033669 Hartree
110 RY(19)C3 s(19.46%)p1.66(32.37%)d2.47(48.16%) 0.000001622 - 1.658587892 Hartree
111 RY(20)C3 s(16.24%)p1.82(29.56%)d3.34(54.20%) 0.000000018 - 6.139247879 Hartree
112 RY(21)C3 s(13.09%)p1.35(17.62%)d5.29(69.29%) 0.000000239 - 5.962441704 Hartree
113 RY(22)C3 s(5.72%)p2.65(15.13%)d13.85(79.16%) 0.000000000 - 5.491352046 Hartree
114 RY(1)C4 s(0.07%)p99.99(92.63%)d99.99(7.30%) 0.000000117 - 3.289715686 Hartree
115 RY(2)C4 s(11.71%)p6.25(73.12%)d1.30(15.18%) 0.003586556 - 0.821285168 Hartree
116 RY(3)C4 s(3.05%)p23.74(72.46%)d8.02(24.49%) 0.001974213 - 0.944260948 Hartree
117 RY(4)C4 s(36.81%)p1.45(53.37%)d0.27(9.82%) 0.000643165 - 1.332226835 Hartree
118 RY(5)C4 s(12.37%)p2.18(26.97%)d4.90(60.66%) 0.000384968 - 1.280082686 Hartree
119 RY(6)C4 s(10.67%)p4.12(43.96%)d4.25(45.37%) 0.000318224 - 2.506381023 Hartree
120 RY(7)C4 s(13.05%)p4.45(58.00%)d2.22(28.95%) 0.000220104 - 1.622178736 Hartree
121 RY(8)C4 s(14.72%)p2.37(34.95%)d3.42(50.33%) 0.000176427 - 2.636813917 Hartree
122 RY(9)C4 s(26.75%)p1.22(32.66%)d1.52(40.59%) 0.000163741 - 1.470938321 Hartree
123 RY(10)C4 s(18.18%)p2.48(45.01%)d2.03(36.82%) 0.000094840 - 4.559376847 Hartree
124 RY(11)C4 s(4.61%)p8.08(37.29%)d12.59(58.10%) 0.000079648 - 2.278756990 Hartree
125 RY(12)C4 s(11.73%)p2.75(32.30%)d4.77(55.97%) 0.000054124 - 2.389160076 Hartree
126 RY(13)C4 s(4.10%)p10.03(41.10%)d13.37(54.80%) 0.000017960 - 2.353152460 Hartree
127 RY(14)C4 s(11.78%)p2.87(33.87%)d4.61(54.35%) 0.000010847 - 1.445433704 Hartree
128 RY(15)C4 s(16.01%)p2.26(36.14%)d2.99(47.84%) 0.000005725 - 3.890717764 Hartree
129 RY(16)C4 s(25.27%)p0.95(24.03%)d2.01(50.70%) 0.000003049 - 3.305564625 Hartree
130 RY(17)C4 s(8.20%)p3.45(28.30%)d7.74(63.50%) 0.000000108 - 3.365227675 Hartree
131 RY(18)C4 s(2.34%)p15.25(35.63%)d26.54(62.03%) 0.000000987 - 3.157311938 Hartree
132 RY(19)C4 s(7.19%)p2.79(20.04%)d10.12(72.78%) 0.000000027 - 3.585555330 Hartree
133 RY(20)C4 s(34.84%)p0.28(9.81%)d1.59(55.35%) 0.000000003 - 3.554382987 Hartree
134 RY(21)C4 s(22.64%)p1.19(26.99%)d2.22(50.37%) 0.000000750 - 6.526325758 Hartree
135 RY(22)C4 s(4.00%)p10.48(41.91%)d13.53(54.09%) 0.000000404 - 4.628008112 Hartree
136 RY(1)C5 s(3.66%)p23.73(86.85%)d2.59(9.49%) 0.000000005 - 3.700956084 Hartree
137 RY(2)C5 s(3.00%)p30.51(91.55%)d1.82(5.45%) 0.003874791 - 1.142077988 Hartree
138 RY(3)C5 s(45.92%)p0.19(8.63%)d0.99(45.46%) 0.003363283 - 0.883067661 Hartree
139 RY(4)C5 s(1.91%)p23.03(44.06%)d28.24(54.03%) 0.001549912 - 1.172614596 Hartree
140 RY(5)C5 s(73.70%)p0.10(7.07%)d0.26(19.23%) 0.000732172 - 2.376305382 Hartree
141 RY(6)C5 s(13.84%)p1.78(24.64%)d4.45(61.52%) 0.000678688 - 1.178958424 Hartree
142 RY(7)C5 s(2.56%)p7.49(19.17%)d30.59(78.27%) 0.000476498 - 2.183483048 Hartree
143 RY(8)C5 s(1.30%)p33.57(43.48%)d42.64(55.23%) 0.000318426 - 2.488247620 Hartree
144 RY(9)C5 s(12.12%)p1.47(17.83%)d5.78(70.05%) 0.000226762 - 1.556721297 Hartree
145 RY(10)C5 s(1.64%)p34.73(57.04%)d25.16(41.32%) 0.000183469 - 2.154935484 Hartree
146 RY(11)C5 s(15.51%)p2.11(32.73%)d3.34(51.76%) 0.000163036 - 1.495662230 Hartree
147 RY(12)C5 s(0.20%)p99.99(20.69%)d99.99(79.10%) 0.000085824 - 2.012539390 Hartree
148 RY(13)C5 s(5.81%)p5.56(32.27%)d10.66(61.92%) 0.000046992 - 1.799187861 Hartree
149 RY(14)C5 s(5.48%)p3.39(18.56%)d13.86(75.96%) 0.000027778 - 1.747526451 Hartree
150 RY(15)C5 s(8.68%)p6.59(57.22%)d3.93(34.10%) 0.000014873 - 1.946235551 Hartree
151 RY(16)C5 s(5.21%)p4.48(23.35%)d13.70(71.44%) 0.000002923 - 3.219773729 Hartree
152 RY(17)C5 s(77.68%)p0.15(11.54%)d0.14(10.78%) 0.000001293 - 2.854579445 Hartree
153 RY(18)C5 s(1.10%)p72.89(80.22%)d16.97(18.67%) 0.000000001 - 17.777631387 Hartree
154 RY(19)C5 s(0.02%)p99.99(99.57%)d18.41(0.41%) 0.000000078 - 2.331401872 Hartree
155 RY(20)C5 s(8.65%)p6.60(57.06%)d3.96(34.29%) 0.000000000 - 2.894168917 Hartree
156 RY(21)C5 s(7.99%)p7.28(58.16%)d4.24(33.85%) 0.000000425 - 2.511571653 Hartree
157 RY(22)C5 s(4.10%)p2.05(8.41%)d21.32(87.48%) 0.000000153 - 3.935356674 Hartree
158 RY(1)C6 s(1.17%)p81.23(94.74%)d3.51(4.09%) 0.000000899 - 4.234719189 Hartree
159 RY(2)C6 s(1.40%)p56.29(78.76%)d14.18(19.84%) 0.005872499 - 0.769270992 Hartree
160 RY(3)C6 s(34.79%)p0.87(30.18%)d1.01(35.03%) 0.001200107 - 0.982091471 Hartree
161 RY(4)C6 s(38.08%)p1.39(52.91%)d0.24(9.00%) 0.000822181 - 1.478383754 Hartree
162 RY(5)C6 s(11.05%)p6.61(73.06%)d1.44(15.89%) 0.000390841 - 1.997451466 Hartree
163 RY(6)C6 s(2.59%)p13.54(35.08%)d24.05(62.33%) 0.000281140 - 2.137149068 Hartree
164 RY(7)C6 s(15.20%)p1.76(26.71%)d3.82(58.10%) 0.000144064 - 1.255040615 Hartree
165 RY(8)C6 s(2.83%)p4.70(13.28%)d29.68(83.89%) 0.000112102 - 2.098615335 Hartree
166 RY(9)C6 s(33.77%)p0.31(10.61%)d1.65(55.62%) 0.000098923 - 1.890672345 Hartree
167 RY(10)C6 s(17.13%)p2.65(45.33%)d2.19(37.53%) 0.000042922 - 1.033686320 Hartree
168 RY(11)C6 s(17.64%)p2.60(45.94%)d2.06(36.42%) 0.000023186 - 2.562680273 Hartree
169 RY(12)C6 s(1.17%)p57.25(67.09%)d27.08(31.74%) 0.000012252 - 2.175087679 Hartree
170 RY(13)C6 s(1.87%)p11.89(22.26%)d40.52(75.87%) 0.000006836 - 1.869073216 Hartree
171 RY(14)C6 s(10.47%)p3.77(39.49%)d4.78(50.03%) 0.000003690 - 1.993134216 Hartree
172 RY(15)C6 s(2.86%)p22.77(65.06%)d11.23(32.08%) 0.000002598 - 2.382826139 Hartree
173 RY(16)C6 s(40.72%)p0.44(17.95%)d1.02(41.33%) 0.000000747 - 1.549702276 Hartree
174 RY(17)C6 s(1.09%)p23.55(25.78%)d66.80(73.13%) 0.000000446 - 9.977860686 Hartree
175 RY(18)C6 s(22.66%)p1.81(41.04%)d1.60(36.31%) 0.000001227 - 2.797107249 Hartree
176 RY(19)C6 s(32.42%)p0.64(20.75%)d1.44(46.83%) 0.000000214 - 5.816521409 Hartree
177 RY(20)C6 s(3.71%)p2.74(10.17%)d23.21(86.12%) 0.000000075 - 7.728742551 Hartree
178 RY(21)C6 s(2.86%)p21.78(62.19%)d12.24(34.95%) 0.000000001 - 4.150499065 Hartree
179 RY(22)C6 s(4.43%)p5.00(22.17%)d16.57(73.40%) 0.000000010 - 2.544088310 Hartree
180 RY(1)C7 s(9.57%)p9.21(88.11%)d0.24(2.32%) 0.000000001 - 3.991850846 Hartree
181 RY(2)C7 s(0.08%)p99.99(85.75%)d99.99(14.16%) 0.002646941 - 0.767945988 Hartree
182 RY(3)C7 s(9.95%)p7.24(72.06%)d1.81(17.99%) 0.000959417 - 0.851487811 Hartree
183 RY(4)C7 s(25.90%)p1.37(35.53%)d1.49(38.58%) 0.000243395 - 2.060077262 Hartree
184 RY(5)C7 s(7.46%)p4.21(31.40%)d8.19(61.13%) 0.000111011 - 1.960033384 Hartree
185 RY(6)C7 s(19.35%)p2.03(39.28%)d2.14(41.38%) 0.000044741 - 1.484752636 Hartree
186 RY(7)C7 s(11.62%)p2.10(24.46%)d5.50(63.93%) 0.000044319 - 1.494817266 Hartree
187 RY(8)C7 s(11.58%)p1.33(15.37%)d6.31(73.05%) 0.000017239 - 1.771102021 Hartree
188 RY(9)C7 s(13.89%)p2.90(40.31%)d3.30(45.80%) 0.000009349 - 2.201483995 Hartree
189 RY(10)C7 s(9.02%)p4.43(39.92%)d5.66(51.06%) 0.000005171 - 1.387097038 Hartree
190 RY(11)C7 s(3.07%)p10.40(31.94%)d21.15(64.99%) 0.000002330 - 1.726025445 Hartree
191 RY(12)C7 s(18.29%)p2.23(40.71%)d2.24(41.00%) 0.000003112 - 1.987044695 Hartree
192 RY(13)C7 s(11.15%)p5.04(56.20%)d2.93(32.66%) 0.000000179 - 5.503477826 Hartree
193 RY(14)C7 s(50.61%)p0.47(23.59%)d0.51(25.80%) 0.000000635 - 1.891033352 Hartree
194 RY(15)C7 s(7.19%)p5.02(36.05%)d7.90(56.76%) 0.000001142 - 4.717478137 Hartree
195 RY(16)C7 s(2.79%)p24.73(69.06%)d10.08(28.15%) 0.000000001 - 3.444985239 Hartree
196 RY(17)C7 s(1.29%)p24.21(31.14%)d52.54(67.58%) 0.000000411 - 2.316661772 Hartree
197 RY(18)C7 s(13.94%)p2.69(37.43%)d3.49(48.64%) 0.000000003 - 3.458963396 Hartree
198 RY(19)C7 s(6.39%)p2.41(15.37%)d12.24(78.24%) 0.000000041 - 2.505881232 Hartree
199 RY(20)C7 s(7.19%)p0.47(3.38%)d12.44(89.43%) 0.000000008 - 3.611768555 Hartree
200 RY(21)C7 s(56.26%)p0.36(20.14%)d0.42(23.60%) 0.000000001 - 4.640047018 Hartree
201 RY(22)C7 s(3.45%)p18.32(63.17%)d9.68(33.38%) 0.000000161 - 8.661130589 Hartree
202 RY(1)H8 s(92.83%)p0.08(7.17%) 0.000000020 - 2.245028380 Hartree
203 RY(2)H8 s(20.69%)p3.83(79.31%) 0.000408028 - 0.600024799 Hartree
204 RY(3)H8 s(0.03%)p99.99(99.97%) 0.000076221 - 2.077776343 Hartree
205 RY(4)H8 s(78.12%)p0.28(21.88%) 0.000039213 - 1.891854724 Hartree
206 RY(5)H8 s(8.37%)p10.95(91.63%) 0.000013525 - 2.220605907 Hartree
207 RY(1)H9 s(97.94%)p0.02(2.06%) 0.000009468 - 2.394135890 Hartree
208 RY(2)H9 s(31.35%)p2.19(68.65%) 0.000634908 - 0.475995033 Hartree
209 RY(3)H9 s(28.06%)p2.56(71.94%) 0.000074481 - 2.155878227 Hartree
210 RY(4)H9 s(6.83%)p13.65(93.17%) 0.000062547 - 2.126420953 Hartree
211 RY(5)H9 s(35.88%)p1.79(64.12%) 0.000029800 - 2.287753115 Hartree
212 RY(1)H10 s(97.02%)p0.03(2.98%) 0.000008393 - 2.122555204 Hartree
213 RY(2)H10 s(41.50%)p1.41(58.50%) 0.000720162 - 0.507198502 Hartree
214 RY(3)H10 s(12.26%)p7.15(87.74%) 0.000087123 - 2.222289933 Hartree
215 RY(4)H10 s(14.74%)p5.79(85.26%) 0.000047801 - 1.993735280 Hartree
216 RY(5)H10 s(34.53%)p1.90(65.47%) 0.000025167 - 2.316932311 Hartree
217 RY(1)H11 s(97.91%)p0.02(2.09%) 0.000011214 - 2.144809683 Hartree
218 RY(2)H11 s(33.50%)p1.98(66.50%) 0.001267491 - 0.634867340 Hartree
219 RY(3)H11 s(5.27%)p17.99(94.73%) 0.000097110 - 2.264998911 Hartree
220 RY(4)H11 s(1.52%)p64.81(98.48%) 0.000069664 - 2.352185240 Hartree
221 RY(5)H11 s(61.87%)p0.62(38.13%) 0.000045607 - 1.984443661 Hartree
222 RY(1)H12 s(97.94%)p0.02(2.06%) 0.000007443 - 2.024047637 Hartree
223 RY(2)H12 s(22.31%)p3.48(77.69%) 0.001115388 - 0.855248606 Hartree
224 RY(3)H12 s(9.73%)p9.28(90.27%) 0.000127057 - 2.054666082 Hartree
225 RY(4)H12 s(6.16%)p15.22(93.84%) 0.000072645 - 2.014483657 Hartree
226 RY(5)H12 s(63.94%)p0.56(36.06%) 0.000039079 - 2.252773456 Hartree
227 RY(1)H13 s(98.64%)p0.01(1.36%) 0.000014986 - 2.102563639 Hartree
228 RY(2)H13 s(5.80%)p16.24(94.20%) 0.001132951 - 0.857928661 Hartree
229 RY(3)H13 s(13.43%)p6.44(86.57%) 0.000111945 - 2.091073605 Hartree
230 RY(4)H13 s(5.68%)p16.61(94.32%) 0.000085640 - 2.150805081 Hartree
231 RY(5)H13 s(76.51%)p0.31(23.49%) 0.000033496 - 2.183667591 Hartree
232 RY(1)H14 s(97.03%)p0.03(2.97%) 0.000016241 - 2.043506185 Hartree
233 RY(2)H14 s(42.35%)p1.36(57.65%) 0.000795792 - 0.722439314 Hartree
234 RY(3)H14 s(2.85%)p34.14(97.15%) 0.000120502 - 2.629749817 Hartree
235 RY(4)H14 s(0.85%)p99.99(99.15%) 0.000069456 - 2.066430230 Hartree
236 RY(5)H14 s(56.99%)p0.75(43.01%) 0.000042909 - 2.011343415 Hartree
237 RY(1)H15 s(96.85%)p0.03(3.15%) 0.000016388 - 1.977072751 Hartree
238 RY(2)H15 s(4.94%)p19.25(95.06%) 0.000675782 - 0.537445489 Hartree
239 RY(3)H15 s(44.32%)p1.26(55.68%) 0.000094280 - 2.040824140 Hartree
240 RY(4)H15 s(14.41%)p5.94(85.59%) 0.000082436 - 2.249603784 Hartree
241 RY(5)H15 s(39.55%)p1.53(60.45%) 0.000027294 - 2.310483864 Hartree
242 RY(1)H16 s(98.32%)p0.02(1.68%) 0.000017556 - 2.340787607 Hartree
243 RY(2)H16 s(1.02%)p96.69(98.98%) 0.001070550 - 0.544032926 Hartree
244 RY(3)H16 s(38.67%)p1.59(61.33%) 0.000100045 - 2.001986180 Hartree
245 RY(4)H16 s(28.40%)p2.52(71.60%) 0.000080584 - 2.346204835 Hartree
246 RY(5)H16 s(33.66%)p1.97(66.34%) 0.000029947 - 2.396757013 Hartree
247 RY(1)H17 s(98.47%)p0.02(1.53%) 0.000017388 - 2.156012433 Hartree
248 RY(2)H17 s(0.14%)p99.99(99.86%) 0.001038203 - 0.537990067 Hartree
249 RY(3)H17 s(37.71%)p1.65(62.29%) 0.000096392 - 1.996981320 Hartree
250 RY(4)H17 s(18.14%)p4.51(81.86%) 0.000082313 - 2.338262865 Hartree
251 RY(5)H17 s(45.61%)p1.19(54.39%) 0.000025675 - 2.434305185 Hartree
252 RY(1)H18 s(96.31%)p0.04(3.69%) 0.000017368 - 2.129084363 Hartree
253 RY(2)H18 s(6.09%)p15.41(93.91%) 0.000636234 - 0.551259427 Hartree
254 RY(3)H18 s(43.92%)p1.28(56.08%) 0.000094005 - 2.027631836 Hartree
255 RY(4)H18 s(15.66%)p5.39(84.34%) 0.000082614 - 2.228541893 Hartree
256 RY(5)H18 s(38.09%)p1.63(61.91%) 0.000026500 - 2.299951485 Hartree
257 RY(1)H19 s(98.91%)p0.01(1.09%) 0.000017341 - 2.361380216 Hartree
258 RY(2)H19 s(7.85%)p11.74(92.15%) 0.001291011 - 0.845847628 Hartree
259 RY(3)H19 s(12.06%)p7.29(87.94%) 0.000113719 - 2.096519655 Hartree
260 RY(4)H19 s(5.17%)p18.36(94.83%) 0.000089748 - 2.055778877 Hartree
261 RY(5)H19 s(76.09%)p0.31(23.91%) 0.000032233 - 2.225921499 Hartree
262 RY(1)H20 s(97.33%)p0.03(2.67%) 0.000013171 - 2.083343232 Hartree
263 RY(2)H20 s(53.52%)p0.87(46.48%) 0.001000982 - 0.656542301 Hartree
264 RY(3)H20 s(2.20%)p44.53(97.80%) 0.000147376 - 2.604408585 Hartree
265 RY(4)H20 s(0.35%)p99.99(99.65%) 0.000061427 - 2.083661787 Hartree
266 RY(5)H20 s(46.66%)p1.14(53.34%) 0.000044032 - 2.003700367 Hartree
267 0.000013991 - 2.022088173 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 533 1.999984737 - -10.219400575 Hartree
2 CR(1)C2 534 1.999985776 - -10.194047254 Hartree
3 CR(1)C3 535 1.999985686 - -10.193708172 Hartree
4 CR(1)C4 536 1.999984553 - -10.219954505 Hartree
5 CR(1)C5 537 1.999988685 - -10.313265139 Hartree
6 CR(1)C6 538 1.999984835 - -10.223265439 Hartree
7 CR(1)C7 539 1.999986060 - -10.183580026 Hartree
8 BD(1)C1-C2 540, 541 1.972929300 - -0.546468981 Hartree
9 BD(1)C1-C5 542, 543 1.978258625 - -0.632142649 Hartree
10 BD(1)C1-H19 544, 545 1.874685616 - -0.492274811 Hartree
11 BD(1)C1-H20 546, 547 1.960037779 - -0.509281334 Hartree
12 BD(1)C2-C3 548, 549 1.982691549 - -0.534763076 Hartree
13 BD(1)C2-H17 550, 551 1.980268031 - -0.480745157 Hartree
14 BD(1)C2-H18 552, 553 1.982973904 - -0.484745630 Hartree
15 BD(1)C3-C4 554, 555 1.976137199 - -0.547044770 Hartree
16 BD(1)C3-H15 556, 557 1.983517696 - -0.484510187 Hartree
17 BD(1)C3-H16 558, 559 1.980143413 - -0.480287204 Hartree
18 BD(1)C4-C5 560, 561 1.977614225 - -0.633196123 Hartree
19 BD(1)C4-H13 562, 563 1.879146234 - -0.494381533 Hartree
20 BD(1)C4-H14 564, 565 1.951857385 - -0.509040508 Hartree
21 BD(1)C5-C6 566, 567 1.985191660 - -0.649823740 Hartree
22 BD(1)C6-C7 568, 569 1.984351690 - -0.562389099 Hartree
23 BD(1)C6-H11 570, 571 1.943314797 - -0.499457770 Hartree
24 BD(1)C6-H12 572, 573 1.878948815 - -0.491504214 Hartree
25 BD(1)C7-H8 574, 575 1.986835353 - -0.481730834 Hartree
26 BD(1)C7-H9 576, 577 1.988571395 - -0.485705837 Hartree
27 BD(1)C7-H10 578, 579 1.987259248 - -0.484072171 Hartree
28 LV(1)C5 578, 579 0.445577748 - -0.165372591 Hartree
29 BD*(1)C1-C2 0.011171164 - 0.339070407 Hartree
30 BD*(1)C1-C5 0.021596649 - 0.398457388 Hartree
31 BD*(1)C1-H19 0.013300297 - 0.324347832 Hartree
32 BD*(1)C1-H20 0.013207347 - 0.371285494 Hartree
33 BD*(1)C2-C3 0.007045684 - 0.352625598 Hartree
34 BD*(1)C2-H17 0.013435933 - 0.389431778 Hartree
35 BD*(1)C2-H18 0.009159473 - 0.402009799 Hartree
36 BD*(1)C3-C4 0.011589732 - 0.339739171 Hartree
37 BD*(1)C3-H15 0.009120209 - 0.401949558 Hartree
38 BD*(1)C3-H16 0.013017775 - 0.389517878 Hartree
39 BD*(1)C4-C5 0.025471059 - 0.397275437 Hartree
40 BD*(1)C4-H13 0.012500913 - 0.329568890 Hartree
41 BD*(1)C4-H14 0.013276357 - 0.370857555 Hartree
42 BD*(1)C5-C6 0.024269275 - 0.415139273 Hartree
43 BD*(1)C6-C7 0.007634512 - 0.352764372 Hartree
44 BD*(1)C6-H11 0.015763274 - 0.353544245 Hartree
45 BD*(1)C6-H12 0.013596682 - 0.324898463 Hartree
46 BD*(1)C7-H8 0.003800242 - 0.393597569 Hartree
47 BD*(1)C7-H9 0.005775730 - 0.389809317 Hartree
48 BD*(1)C7-H10 0.006135752 - 0.387996064 Hartree
49 RY(1)C1 580 0.004753462 - 0.829443106 Hartree
50 RY(2)C1 581 0.001731673 - 1.030532076 Hartree
51 RY(3)C1 582 0.000626927 - 1.275376482 Hartree
52 RY(4)C1 583 0.000295931 - 1.242069812 Hartree
53 RY(5)C1 584 0.000238373 - 1.790652985 Hartree
54 RY(6)C1 585 0.000192610 - 1.667420280 Hartree
55 RY(7)C1 586 0.000181034 - 2.679146874 Hartree
56 RY(8)C1 587 0.000119723 - 2.016284741 Hartree
57 RY(9)C1 588 0.000072753 - 1.585820842 Hartree
58 RY(10)C1 589 0.000071193 - 3.171024133 Hartree
59 RY(11)C1 590 0.000030540 - 1.785183299 Hartree
60 RY(12)C1 591 0.000015586 - 2.420719953 Hartree
61 RY(13)C1 592 0.000006962 - 1.977537239 Hartree
62 RY(14)C1 593 0.000003627 - 2.225224780 Hartree
63 RY(15)C1 594 0.000001617 - 4.079606753 Hartree
64 RY(16)C1 595 0.000001523 - 2.264306778 Hartree
65 RY(17)C1 596 0.000000447 - 2.568408572 Hartree
66 RY(18)C1 597 0.000000034 - 4.712998629 Hartree
67 RY(19)C1 598 0.000000000 - 4.722697950 Hartree
68 RY(20)C1 599 0.000000063 - 6.260485331 Hartree
69 RY(21)C1 600 0.000000009 - 4.760773660 Hartree
70 RY(22)C1 601 0.000000131 - 7.204268176 Hartree
71 RY(1)C2 602 0.003845204 - 0.842562238 Hartree
72 RY(2)C2 603 0.001314635 - 1.258749505 Hartree
73 RY(3)C2 604 0.000523595 - 1.266826234 Hartree
74 RY(4)C2 605 0.000306797 - 1.874751470 Hartree
75 RY(5)C2 606 0.000218960 - 2.204544610 Hartree
76 RY(6)C2 607 0.000148231 - 2.818334278 Hartree
77 RY(7)C2 608 0.000114876 - 1.911407534 Hartree
78 RY(8)C2 609 0.000070325 - 1.579237141 Hartree
79 RY(9)C2 610 0.000052907 - 2.302707055 Hartree
80 RY(10)C2 611 0.000021852 - 1.609111587 Hartree
81 RY(11)C2 612 0.000010804 - 2.004602357 Hartree
82 RY(12)C2 613 0.000003762 - 1.098159389 Hartree
83 RY(13)C2 614 0.000000044 - 4.211168065 Hartree
84 RY(14)C2 615 0.000000679 - 2.863754891 Hartree
85 RY(15)C2 616 0.000000005 - 15.242654534 Hartree
86 RY(16)C2 617 0.000000928 - 2.844219629 Hartree
87 RY(17)C2 618 0.000001748 - 2.686963370 Hartree
88 RY(18)C2 619 0.000000211 - 1.975461687 Hartree
89 RY(19)C2 620 0.000000011 - 2.284621288 Hartree
90 RY(20)C2 621 0.000000001 - 3.279945558 Hartree
91 RY(21)C2 622 0.000000264 - 1.456299136 Hartree
92 RY(22)C2 623 0.000000063 - 5.322405447 Hartree
93 RY(1)C3 624 0.003774718 - 0.853363386 Hartree
94 RY(2)C3 625 0.001438193 - 1.184609249 Hartree
95 RY(3)C3 626 0.000518546 - 1.333836932 Hartree
96 RY(4)C3 627 0.000301194 - 1.769311315 Hartree
97 RY(5)C3 628 0.000213700 - 2.058439508 Hartree
98 RY(6)C3 629 0.000170065 - 2.636085933 Hartree
99 RY(7)C3 630 0.000123578 - 1.937342746 Hartree
100 RY(8)C3 631 0.000072409 - 1.628602279 Hartree
101 RY(9)C3 632 0.000045166 - 2.565199328 Hartree
102 RY(10)C3 633 0.000024982 - 1.474493412 Hartree
103 RY(11)C3 634 0.000009667 - 2.043853576 Hartree
104 RY(12)C3 635 0.000002930 - 2.387291439 Hartree
105 RY(13)C3 636 0.000000074 - 2.512753509 Hartree
106 RY(14)C3 637 0.000000008 - 9.090995532 Hartree
107 RY(15)C3 638 0.000000178 - 2.010297927 Hartree
108 RY(16)C3 639 0.000001067 - 3.192067376 Hartree
109 RY(17)C3 640 0.000001479 - 2.255033669 Hartree
110 RY(18)C3 641 0.000001622 - 1.658587892 Hartree
111 RY(19)C3 642 0.000000018 - 6.139247879 Hartree
112 RY(20)C3 643 0.000000239 - 5.962441704 Hartree
113 RY(21)C3 644 0.000000000 - 5.491352046 Hartree
114 RY(22)C3 645 0.000000117 - 3.289715686 Hartree
115 RY(1)C4 646 0.003586556 - 0.821285168 Hartree
116 RY(2)C4 647 0.001974213 - 0.944260948 Hartree
117 RY(3)C4 648 0.000643165 - 1.332226835 Hartree
118 RY(4)C4 649 0.000384968 - 1.280082686 Hartree
119 RY(5)C4 650 0.000318224 - 2.506381023 Hartree
120 RY(6)C4 651 0.000220104 - 1.622178736 Hartree
121 RY(7)C4 652 0.000176427 - 2.636813917 Hartree
122 RY(8)C4 653 0.000163741 - 1.470938321 Hartree
123 RY(9)C4 654 0.000094840 - 4.559376847 Hartree
124 RY(10)C4 655 0.000079648 - 2.278756990 Hartree
125 RY(11)C4 656 0.000054124 - 2.389160076 Hartree
126 RY(12)C4 657 0.000017960 - 2.353152460 Hartree
127 RY(13)C4 658 0.000010847 - 1.445433704 Hartree
128 RY(14)C4 659 0.000005725 - 3.890717764 Hartree
129 RY(15)C4 660 0.000003049 - 3.305564625 Hartree
130 RY(16)C4 661 0.000000108 - 3.365227675 Hartree
131 RY(17)C4 662 0.000000987 - 3.157311938 Hartree
132 RY(18)C4 663 0.000000027 - 3.585555330 Hartree
133 RY(19)C4 664 0.000000003 - 3.554382987 Hartree
134 RY(20)C4 665 0.000000750 - 6.526325758 Hartree
135 RY(21)C4 666 0.000000404 - 4.628008112 Hartree
136 RY(22)C4 667 0.000000005 - 3.700956084 Hartree
137 RY(1)C5 668 0.003874791 - 1.142077988 Hartree
138 RY(2)C5 669 0.003363283 - 0.883067661 Hartree
139 RY(3)C5 670 0.001549912 - 1.172614596 Hartree
140 RY(4)C5 671 0.000732172 - 2.376305382 Hartree
141 RY(5)C5 672 0.000678688 - 1.178958424 Hartree
142 RY(6)C5 673 0.000476498 - 2.183483048 Hartree
143 RY(7)C5 674 0.000318426 - 2.488247620 Hartree
144 RY(8)C5 675 0.000226762 - 1.556721297 Hartree
145 RY(9)C5 676 0.000183469 - 2.154935484 Hartree
146 RY(10)C5 677 0.000163036 - 1.495662230 Hartree
147 RY(11)C5 678 0.000085824 - 2.012539390 Hartree
148 RY(12)C5 679 0.000046992 - 1.799187861 Hartree
149 RY(13)C5 680 0.000027778 - 1.747526451 Hartree
150 RY(14)C5 681 0.000014873 - 1.946235551 Hartree
151 RY(15)C5 682 0.000002923 - 3.219773729 Hartree
152 RY(16)C5 683 0.000001293 - 2.854579445 Hartree
153 RY(17)C5 684 0.000000001 - 17.777631387 Hartree
154 RY(18)C5 685 0.000000078 - 2.331401872 Hartree
155 RY(19)C5 686 0.000000000 - 2.894168917 Hartree
156 RY(20)C5 687 0.000000425 - 2.511571653 Hartree
157 RY(21)C5 688 0.000000153 - 3.935356674 Hartree
158 RY(22)C5 689 0.000000899 - 4.234719189 Hartree
159 RY(1)C6 690 0.005872499 - 0.769270992 Hartree
160 RY(2)C6 691 0.001200107 - 0.982091471 Hartree
161 RY(3)C6 692 0.000822181 - 1.478383754 Hartree
162 RY(4)C6 693 0.000390841 - 1.997451466 Hartree
163 RY(5)C6 694 0.000281140 - 2.137149068 Hartree
164 RY(6)C6 695 0.000144064 - 1.255040615 Hartree
165 RY(7)C6 696 0.000112102 - 2.098615335 Hartree
166 RY(8)C6 697 0.000098923 - 1.890672345 Hartree
167 RY(9)C6 698 0.000042922 - 1.033686320 Hartree
168 RY(10)C6 699 0.000023186 - 2.562680273 Hartree
169 RY(11)C6 700 0.000012252 - 2.175087679 Hartree
170 RY(12)C6 701 0.000006836 - 1.869073216 Hartree
171 RY(13)C6 702 0.000003690 - 1.993134216 Hartree
172 RY(14)C6 703 0.000002598 - 2.382826139 Hartree
173 RY(15)C6 704 0.000000747 - 1.549702276 Hartree
174 RY(16)C6 705 0.000000446 - 9.977860686 Hartree
175 RY(17)C6 706 0.000001227 - 2.797107249 Hartree
176 RY(18)C6 707 0.000000214 - 5.816521409 Hartree
177 RY(19)C6 708 0.000000075 - 7.728742551 Hartree
178 RY(20)C6 709 0.000000001 - 4.150499065 Hartree
179 RY(21)C6 710 0.000000010 - 2.544088310 Hartree
180 RY(22)C6 711 0.000000001 - 3.991850846 Hartree
181 RY(1)C7 712 0.002646941 - 0.767945988 Hartree
182 RY(2)C7 713 0.000959417 - 0.851487811 Hartree
183 RY(3)C7 714 0.000243395 - 2.060077262 Hartree
184 RY(4)C7 715 0.000111011 - 1.960033384 Hartree
185 RY(5)C7 716 0.000044741 - 1.484752636 Hartree
186 RY(6)C7 717 0.000044319 - 1.494817266 Hartree
187 RY(7)C7 718 0.000017239 - 1.771102021 Hartree
188 RY(8)C7 719 0.000009349 - 2.201483995 Hartree
189 RY(9)C7 720 0.000005171 - 1.387097038 Hartree
190 RY(10)C7 721 0.000002330 - 1.726025445 Hartree
191 RY(11)C7 722 0.000003112 - 1.987044695 Hartree
192 RY(12)C7 723 0.000000179 - 5.503477826 Hartree
193 RY(13)C7 724 0.000000635 - 1.891033352 Hartree
194 RY(14)C7 725 0.000001142 - 4.717478137 Hartree
195 RY(15)C7 726 0.000000001 - 3.444985239 Hartree
196 RY(16)C7 727 0.000000411 - 2.316661772 Hartree
197 RY(17)C7 728 0.000000003 - 3.458963396 Hartree
198 RY(18)C7 729 0.000000041 - 2.505881232 Hartree
199 RY(19)C7 730 0.000000008 - 3.611768555 Hartree
200 RY(20)C7 731 0.000000001 - 4.640047018 Hartree
201 RY(21)C7 732 0.000000161 - 8.661130589 Hartree
202 RY(22)C7 733 0.000000020 - 2.245028380 Hartree
203 RY(1)H8 734 0.000408028 - 0.600024799 Hartree
204 RY(2)H8 735 0.000076221 - 2.077776343 Hartree
205 RY(3)H8 736 0.000039213 - 1.891854724 Hartree
206 RY(4)H8 737 0.000013525 - 2.220605907 Hartree
207 RY(5)H8 738 0.000009468 - 2.394135890 Hartree
208 RY(1)H9 739 0.000634908 - 0.475995033 Hartree
209 RY(2)H9 740 0.000074481 - 2.155878227 Hartree
210 RY(3)H9 741 0.000062547 - 2.126420953 Hartree
211 RY(4)H9 742 0.000029800 - 2.287753115 Hartree
212 RY(5)H9 743 0.000008393 - 2.122555204 Hartree
213 RY(1)H10 744 0.000720162 - 0.507198502 Hartree
214 RY(2)H10 745 0.000087123 - 2.222289933 Hartree
215 RY(3)H10 746 0.000047801 - 1.993735280 Hartree
216 RY(4)H10 747 0.000025167 - 2.316932311 Hartree
217 RY(5)H10 748 0.000011214 - 2.144809683 Hartree
218 RY(1)H11 749 0.001267491 - 0.634867340 Hartree
219 RY(2)H11 750 0.000097110 - 2.264998911 Hartree
220 RY(3)H11 751 0.000069664 - 2.352185240 Hartree
221 RY(4)H11 752 0.000045607 - 1.984443661 Hartree
222 RY(5)H11 753 0.000007443 - 2.024047637 Hartree
223 RY(1)H12 754 0.001115388 - 0.855248606 Hartree
224 RY(2)H12 755 0.000127057 - 2.054666082 Hartree
225 RY(3)H12 756 0.000072645 - 2.014483657 Hartree
226 RY(4)H12 757 0.000039079 - 2.252773456 Hartree
227 RY(5)H12 758 0.000014986 - 2.102563639 Hartree
228 RY(1)H13 759 0.001132951 - 0.857928661 Hartree
229 RY(2)H13 760 0.000111945 - 2.091073605 Hartree
230 RY(3)H13 761 0.000085640 - 2.150805081 Hartree
231 RY(4)H13 762 0.000033496 - 2.183667591 Hartree
232 RY(5)H13 763 0.000016241 - 2.043506185 Hartree
233 RY(1)H14 764 0.000795792 - 0.722439314 Hartree
234 RY(2)H14 765 0.000120502 - 2.629749817 Hartree
235 RY(3)H14 766 0.000069456 - 2.066430230 Hartree
236 RY(4)H14 767 0.000042909 - 2.011343415 Hartree
237 RY(5)H14 768 0.000016388 - 1.977072751 Hartree
238 RY(1)H15 769 0.000675782 - 0.537445489 Hartree
239 RY(2)H15 770 0.000094280 - 2.040824140 Hartree
240 RY(3)H15 771 0.000082436 - 2.249603784 Hartree
241 RY(4)H15 772 0.000027294 - 2.310483864 Hartree
242 RY(5)H15 773 0.000017556 - 2.340787607 Hartree
243 RY(1)H16 774 0.001070550 - 0.544032926 Hartree
244 RY(2)H16 775 0.000100045 - 2.001986180 Hartree
245 RY(3)H16 776 0.000080584 - 2.346204835 Hartree
246 RY(4)H16 777 0.000029947 - 2.396757013 Hartree
247 RY(5)H16 778 0.000017388 - 2.156012433 Hartree
248 RY(1)H17 779 0.001038203 - 0.537990067 Hartree
249 RY(2)H17 780 0.000096392 - 1.996981320 Hartree
250 RY(3)H17 781 0.000082313 - 2.338262865 Hartree
251 RY(4)H17 782 0.000025675 - 2.434305185 Hartree
252 RY(5)H17 783 0.000017368 - 2.129084363 Hartree
253 RY(1)H18 784 0.000636234 - 0.551259427 Hartree
254 RY(2)H18 785 0.000094005 - 2.027631836 Hartree
255 RY(3)H18 786 0.000082614 - 2.228541893 Hartree
256 RY(4)H18 787 0.000026500 - 2.299951485 Hartree
257 RY(5)H18 788 0.000017341 - 2.361380216 Hartree
258 RY(1)H19 789 0.001291011 - 0.845847628 Hartree
259 RY(2)H19 790 0.000113719 - 2.096519655 Hartree
260 RY(3)H19 791 0.000089748 - 2.055778877 Hartree
261 RY(4)H19 792 0.000032233 - 2.225921499 Hartree
262 RY(5)H19 793 0.000013171 - 2.083343232 Hartree
263 RY(1)H20 794 0.001000982 - 0.656542301 Hartree
264 RY(2)H20 795 0.000147376 - 2.604408585 Hartree
265 RY(3)H20 796 0.000061427 - 2.083661787 Hartree
266 RY(4)H20 797 0.000044032 - 2.003700367 Hartree
267 RY(5)H20 798 0.000013991 - 2.022088173 Hartree

Quote

WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION.