WebMO Job Summary

557330: C7H13(+1) 1-cyclopentylethylium, 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 -274.434868124 Hartree
Dipole Moment 3.4207 Debye
Server batch (570393)
CPU time 959 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.0964021 0.16999767553
b 1.8950535 0.06321218061
c 1.6083943 0.05365025894

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -10.29827 Ha
2 - 2 - -10.24559 Ha
3 - 2 - -10.24293 Ha
4 - 2 - -10.20902 Ha
5 - 2 - -10.19696 Ha
6 - 2 - -10.19547 Ha
7 - 2 - -10.18648 Ha
8 - 2 - -0.91649 Ha
9 - 2 - -0.82967 Ha
10 - 2 - -0.75857 Ha
11 - 2 - -0.75243 Ha
12 - 2 - -0.65663 Ha
13 - 2 - -0.62074 Ha
14 - 2 - -0.6001 Ha
15 - 2 - -0.53007 Ha
16 - 2 - -0.5114 Ha
17 - 2 - -0.48912 Ha
18 - 2 - -0.47526 Ha
19 - 2 - -0.46729 Ha
20 - 2 - -0.44458 Ha
21 - 2 - -0.42387 Ha
22 - 2 - -0.39861 Ha
23 - 2 - -0.39066 Ha
24 - 2 - -0.37492 Ha
25 - 2 - -0.36941 Ha
26 - 2 - -0.3661 Ha
27 - 2 - -0.35289 Ha
28 - 0 - -0.10769 Ha
29 - 0 - -0.0012 Ha
30 - 0 - 0.00738 Ha
31 - 0 - 0.01222 Ha
32 - 0 - 0.01997 Ha
33 - 0 - 0.03691 Ha
34 - 0 - 0.04247 Ha
35 - 0 - 0.04584 Ha
36 - 0 - 0.04766 Ha
37 - 0 - 0.05338 Ha
38 - 0 - 0.06147 Ha
39 - 0 - 0.07327 Ha
40 - 0 - 0.07902 Ha
41 - 0 - 0.08239 Ha
42 - 0 - 0.08674 Ha
43 - 0 - 0.08961 Ha
44 - 0 - 0.10195 Ha
45 - 0 - 0.10633 Ha
46 - 0 - 0.10899 Ha
47 - 0 - 0.11926 Ha
48 - 0 - 0.12929 Ha
49 - 0 - 0.13345 Ha
50 - 0 - 0.14031 Ha
51 - 0 - 0.14485 Ha
52 - 0 - 0.15042 Ha
53 - 0 - 0.15706 Ha
54 - 0 - 0.16228 Ha
55 - 0 - 0.17713 Ha
56 - 0 - 0.18264 Ha
57 - 0 - 0.18338 Ha
58 - 0 - 0.18882 Ha
59 - 0 - 0.19981 Ha
60 - 0 - 0.20233 Ha
61 - 0 - 0.21109 Ha
62 - 0 - 0.21402 Ha
63 - 0 - 0.21767 Ha
64 - 0 - 0.2276 Ha
65 - 0 - 0.23906 Ha
66 - 0 - 0.24575 Ha
67 - 0 - 0.24907 Ha
68 - 0 - 0.25701 Ha
69 - 0 - 0.26398 Ha
70 - 0 - 0.2839 Ha
71 - 0 - 0.2894 Ha
72 - 0 - 0.29992 Ha
73 - 0 - 0.30037 Ha
74 - 0 - 0.31253 Ha
75 - 0 - 0.3247 Ha
76 - 0 - 0.3342 Ha
77 - 0 - 0.36895 Ha
78 - 0 - 0.3837 Ha
79 - 0 - 0.3885 Ha
80 - 0 - 0.41299 Ha
81 - 0 - 0.42631 Ha
82 - 0 - 0.43712 Ha
83 - 0 - 0.44464 Ha
84 - 0 - 0.46801 Ha
85 - 0 - 0.47964 Ha
86 - 0 - 0.48306 Ha
87 - 0 - 0.5037 Ha
88 - 0 - 0.50811 Ha
89 - 0 - 0.5353 Ha
90 - 0 - 0.54372 Ha
91 - 0 - 0.54936 Ha
92 - 0 - 0.56072 Ha
93 - 0 - 0.56499 Ha
94 - 0 - 0.56793 Ha
95 - 0 - 0.58002 Ha
96 - 0 - 0.5918 Ha
97 - 0 - 0.60735 Ha
98 - 0 - 0.61324 Ha
99 - 0 - 0.6217 Ha
100 - 0 - 0.62994 Ha
101 - 0 - 0.63614 Ha
102 - 0 - 0.64995 Ha
103 - 0 - 0.66416 Ha
104 - 0 - 0.66517 Ha
105 - 0 - 0.67776 Ha
106 - 0 - 0.68923 Ha
107 - 0 - 0.6939 Ha
108 - 0 - 0.71314 Ha
109 - 0 - 0.71987 Ha
110 - 0 - 0.72796 Ha
111 - 0 - 0.74003 Ha
112 - 0 - 0.75569 Ha
113 - 0 - 0.77427 Ha
114 - 0 - 0.81581 Ha
115 - 0 - 0.82578 Ha
116 - 0 - 0.8447 Ha
117 - 0 - 0.86217 Ha
118 - 0 - 0.88615 Ha
119 - 0 - 0.91113 Ha
120 - 0 - 0.93218 Ha
121 - 0 - 0.95105 Ha
122 - 0 - 0.99821 Ha
123 - 0 - 1.00994 Ha
124 - 0 - 1.0233 Ha
125 - 0 - 1.04833 Ha
126 - 0 - 1.05532 Ha
127 - 0 - 1.06731 Ha
128 - 0 - 1.08364 Ha
129 - 0 - 1.09488 Ha
130 - 0 - 1.12374 Ha
131 - 0 - 1.14496 Ha
132 - 0 - 1.16827 Ha
133 - 0 - 1.18335 Ha
134 - 0 - 1.22161 Ha
135 - 0 - 1.23902 Ha
136 - 0 - 1.25159 Ha
137 - 0 - 1.25726 Ha
138 - 0 - 1.27239 Ha
139 - 0 - 1.28853 Ha
140 - 0 - 1.29564 Ha
141 - 0 - 1.30304 Ha
142 - 0 - 1.32485 Ha
143 - 0 - 1.3548 Ha
144 - 0 - 1.3739 Ha
145 - 0 - 1.37907 Ha
146 - 0 - 1.40714 Ha
147 - 0 - 1.42129 Ha
148 - 0 - 1.43545 Ha
149 - 0 - 1.46005 Ha
150 - 0 - 1.48236 Ha
151 - 0 - 1.50423 Ha
152 - 0 - 1.54199 Ha
153 - 0 - 1.55869 Ha
154 - 0 - 1.66737 Ha
155 - 0 - 1.69042 Ha
156 - 0 - 1.73296 Ha
157 - 0 - 1.77597 Ha
158 - 0 - 1.80041 Ha
159 - 0 - 1.80534 Ha
160 - 0 - 1.83655 Ha
161 - 0 - 1.85744 Ha
162 - 0 - 1.86332 Ha
163 - 0 - 1.88986 Ha
164 - 0 - 1.91513 Ha
165 - 0 - 1.92175 Ha
166 - 0 - 2.01774 Ha
167 - 0 - 2.03878 Ha
168 - 0 - 2.08459 Ha
169 - 0 - 2.12919 Ha
170 - 0 - 2.13674 Ha
171 - 0 - 2.15424 Ha
172 - 0 - 2.17187 Ha
173 - 0 - 2.20209 Ha
174 - 0 - 2.2096 Ha
175 - 0 - 2.22892 Ha
176 - 0 - 2.23694 Ha
177 - 0 - 2.25749 Ha
178 - 0 - 2.26971 Ha
179 - 0 - 2.31055 Ha
180 - 0 - 2.31959 Ha
181 - 0 - 2.32301 Ha
182 - 0 - 2.34232 Ha
183 - 0 - 2.35201 Ha
184 - 0 - 2.40032 Ha
185 - 0 - 2.4148 Ha
186 - 0 - 2.44889 Ha
187 - 0 - 2.47306 Ha
188 - 0 - 2.49301 Ha
189 - 0 - 2.53594 Ha
190 - 0 - 2.5596 Ha
191 - 0 - 2.58531 Ha
192 - 0 - 2.61525 Ha
193 - 0 - 2.6489 Ha
194 - 0 - 2.682 Ha
195 - 0 - 2.70828 Ha
196 - 0 - 2.71681 Ha
197 - 0 - 2.75293 Ha
198 - 0 - 2.77116 Ha
199 - 0 - 2.78248 Ha
200 - 0 - 2.80916 Ha
201 - 0 - 2.81737 Ha
202 - 0 - 2.83826 Ha
203 - 0 - 2.87859 Ha
204 - 0 - 2.88313 Ha
205 - 0 - 2.91202 Ha
206 - 0 - 2.95131 Ha
207 - 0 - 2.96334 Ha
208 - 0 - 3.08076 Ha
209 - 0 - 3.12071 Ha
210 - 0 - 3.1348 Ha
211 - 0 - 3.1508 Ha
212 - 0 - 3.1936 Ha
213 - 0 - 3.21773 Ha
214 - 0 - 3.23632 Ha
215 - 0 - 3.26575 Ha
216 - 0 - 3.31362 Ha
217 - 0 - 3.32457 Ha
218 - 0 - 3.33716 Ha
219 - 0 - 3.3726 Ha
220 - 0 - 3.39215 Ha
221 - 0 - 3.39894 Ha
222 - 0 - 3.42661 Ha
223 - 0 - 3.45246 Ha
224 - 0 - 3.49215 Ha
225 - 0 - 3.49681 Ha
226 - 0 - 3.51324 Ha
227 - 0 - 3.51894 Ha
228 - 0 - 3.54749 Ha
229 - 0 - 3.56343 Ha
230 - 0 - 3.57691 Ha
231 - 0 - 3.59731 Ha
232 - 0 - 3.61421 Ha
233 - 0 - 3.61917 Ha
234 - 0 - 3.63052 Ha
235 - 0 - 3.64402 Ha
236 - 0 - 3.66428 Ha
237 - 0 - 3.67713 Ha
238 - 0 - 3.70176 Ha
239 - 0 - 3.73271 Ha
240 - 0 - 3.74542 Ha
241 - 0 - 3.78563 Ha
242 - 0 - 3.81069 Ha
243 - 0 - 3.86711 Ha
244 - 0 - 3.90831 Ha
245 - 0 - 3.93692 Ha
246 - 0 - 3.98434 Ha
247 - 0 - 4.02467 Ha
248 - 0 - 4.1016 Ha
249 - 0 - 4.1652 Ha
250 - 0 - 4.18737 Ha
251 - 0 - 4.23354 Ha
252 - 0 - 4.26804 Ha
253 - 0 - 4.29717 Ha
254 - 0 - 4.33527 Ha
255 - 0 - 4.36326 Ha
256 - 0 - 4.44436 Ha
257 - 0 - 4.49073 Ha
258 - 0 - 4.49974 Ha
259 - 0 - 4.57125 Ha
260 - 0 - 4.85321 Ha
261 - 0 - 23.78106 Ha
262 - 0 - 23.84651 Ha
263 - 0 - 23.88023 Ha
264 - 0 - 23.99597 Ha
265 - 0 - 24.02347 Ha
266 - 0 - 24.04634 Ha
267 - 0 - 24.09999 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.39323  
2 C -0.38834  
3 C -0.38849  
4 C -0.31452  
5 C -0.22235  
6 C 0.20143  
7 C -0.65351  
8 H 0.28736  
9 H 0.25794  
10 H 0.24167  
11 H 0.24147  
12 H 0.26197  
13 H 0.26384  
14 H 0.25951  
15 H 0.23071  
16 H 0.22136  
17 H 0.20664  
18 H 0.22657  
19 H 0.22659  
20 H 0.23338  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999985185 - -10.195361738 Hartree
2 C1 Val(2s) 1.031121356 - -0.170494353 Hartree
3 C1 Ryd(3s) 0.000599429 - 1.605910753 Hartree
4 C1 Ryd(4s) 0.000151577 - 4.400096893 Hartree
5 C1 Ryd(5s) 0.000004121 - 19.016095988 Hartree
6 C1 Val(2p) 1.023750858 - -0.085785175 Hartree
7 C1 Ryd(4p) 0.002224327 - 0.596143675 Hartree
8 C1 Ryd(3p) 0.000218622 - 0.605925552 Hartree
9 C1 Ryd(5p) 0.000084211 - 3.178951841 Hartree
10 C1 Val(2p) 1.143102571 - -0.102534131 Hartree
11 C1 Ryd(4p) 0.002796846 - 0.640535321 Hartree
12 C1 Ryd(3p) 0.000148252 - 0.578688639 Hartree
13 C1 Ryd(5p) 0.000046192 - 3.335300011 Hartree
14 C1 Val(2p) 1.178766254 - -0.103129465 Hartree
15 C1 Ryd(4p) 0.004508089 - 0.713970012 Hartree
16 C1 Ryd(3p) 0.000095020 - 0.354616898 Hartree
17 C1 Ryd(5p) 0.000059340 - 3.337334885 Hartree
18 C1 Ryd(3d) 0.001138123 - 1.593099184 Hartree
19 C1 Ryd(4d) 0.000124725 - 3.490913193 Hartree
20 C1 Ryd(3d) 0.000851015 - 1.593921183 Hartree
21 C1 Ryd(4d) 0.000238722 - 3.414364894 Hartree
22 C1 Ryd(3d) 0.001110577 - 1.620783888 Hartree
23 C1 Ryd(4d) 0.000176282 - 3.484922425 Hartree
24 C1 Ryd(3d) 0.000507391 - 1.545702123 Hartree
25 C1 Ryd(4d) 0.000193239 - 3.460934696 Hartree
26 C1 Ryd(3d) 0.001123890 - 1.550333526 Hartree
27 C1 Ryd(4d) 0.000101870 - 3.400651772 Hartree
28 C2 Cor(1s) 1.999986076 - -10.186385144 Hartree
29 C2 Val(2s) 1.035361200 - -0.165402580 Hartree
30 C2 Ryd(3s) 0.000583994 - 1.655168891 Hartree
31 C2 Ryd(4s) 0.000202795 - 9.669493502 Hartree
32 C2 Ryd(5s) 0.000005454 - 11.807511555 Hartree
33 C2 Val(2p) 1.183006052 - -0.099552887 Hartree
34 C2 Ryd(4p) 0.004451186 - 0.734782146 Hartree
35 C2 Ryd(3p) 0.000209531 - 0.581477775 Hartree
36 C2 Ryd(5p) 0.000033268 - 3.394572685 Hartree
37 C2 Val(2p) 1.008882517 - -0.074490639 Hartree
38 C2 Ryd(4p) 0.001651399 - 0.595446416 Hartree
39 C2 Ryd(3p) 0.000166942 - 0.442919082 Hartree
40 C2 Ryd(5p) 0.000101057 - 3.170810351 Hartree
41 C2 Val(2p) 1.146700597 - -0.094482030 Hartree
42 C2 Ryd(4p) 0.001321982 - 0.590307806 Hartree
43 C2 Ryd(3p) 0.000134995 - 0.533950711 Hartree
44 C2 Ryd(5p) 0.000045520 - 3.338017316 Hartree
45 C2 Ryd(3d) 0.000641227 - 1.636054779 Hartree
46 C2 Ryd(4d) 0.000125994 - 3.303931101 Hartree
47 C2 Ryd(3d) 0.001586398 - 1.624530244 Hartree
48 C2 Ryd(4d) 0.000175634 - 3.340509821 Hartree
49 C2 Ryd(3d) 0.000792597 - 1.625572938 Hartree
50 C2 Ryd(4d) 0.000109478 - 3.292245544 Hartree
51 C2 Ryd(3d) 0.000905146 - 1.714284091 Hartree
52 C2 Ryd(4d) 0.000133725 - 3.452356712 Hartree
53 C2 Ryd(3d) 0.000812267 - 1.707424253 Hartree
54 C2 Ryd(4d) 0.000214174 - 3.458427696 Hartree
55 C3 Cor(1s) 1.999985467 - -10.196860914 Hartree
56 C3 Val(2s) 1.037031073 - -0.175901041 Hartree
57 C3 Ryd(3s) 0.000773344 - 1.265091081 Hartree
58 C3 Ryd(4s) 0.000172541 - 5.899492328 Hartree
59 C3 Ryd(5s) 0.000001719 - 20.470164666 Hartree
60 C3 Val(2p) 1.016837453 - -0.093384668 Hartree
61 C3 Ryd(4p) 0.001764435 - 0.565286491 Hartree
62 C3 Ryd(3p) 0.000200487 - 0.868343764 Hartree
63 C3 Ryd(5p) 0.000084073 - 3.186638002 Hartree
64 C3 Val(2p) 1.120703972 - -0.096161080 Hartree
65 C3 Ryd(4p) 0.002996934 - 0.634498236 Hartree
66 C3 Ryd(3p) 0.000173431 - 0.577367115 Hartree
67 C3 Ryd(5p) 0.000058318 - 3.299911340 Hartree
68 C3 Val(2p) 1.198191465 - -0.105658143 Hartree
69 C3 Ryd(4p) 0.003729251 - 0.699713338 Hartree
70 C3 Ryd(3p) 0.000057648 - 0.386073041 Hartree
71 C3 Ryd(5p) 0.000037551 - 3.336185300 Hartree
72 C3 Ryd(3d) 0.000183364 - 1.577293036 Hartree
73 C3 Ryd(4d) 0.000257885 - 3.290639165 Hartree
74 C3 Ryd(3d) 0.000486167 - 1.632255982 Hartree
75 C3 Ryd(4d) 0.000213721 - 3.296018533 Hartree
76 C3 Ryd(3d) 0.001167466 - 1.676873601 Hartree
77 C3 Ryd(4d) 0.000110775 - 3.402048365 Hartree
78 C3 Ryd(3d) 0.001558307 - 1.691033406 Hartree
79 C3 Ryd(4d) 0.000066708 - 3.517196320 Hartree
80 C3 Ryd(3d) 0.001557837 - 1.625365472 Hartree
81 C3 Ryd(4d) 0.000093296 - 3.342535966 Hartree
82 C4 Cor(1s) 1.999984684 - -10.245482840 Hartree
83 C4 Val(2s) 1.084582057 - -0.255598827 Hartree
84 C4 Ryd(3s) 0.001568739 - 1.121785293 Hartree
85 C4 Ryd(4s) 0.000276106 - 7.859930870 Hartree
86 C4 Ryd(5s) 0.000007001 - 12.432851939 Hartree
87 C4 Val(2p) 1.055218299 - -0.127676994 Hartree
88 C4 Ryd(4p) 0.001310540 - 0.551110449 Hartree
89 C4 Ryd(3p) 0.000391362 - 0.417327822 Hartree
90 C4 Ryd(5p) 0.000055522 - 3.392735426 Hartree
91 C4 Val(2p) 0.937265962 - -0.132835297 Hartree
92 C4 Ryd(4p) 0.002912354 - 0.550332030 Hartree
93 C4 Ryd(3p) 0.000358634 - 0.831503390 Hartree
94 C4 Ryd(5p) 0.000038367 - 3.352451322 Hartree
95 C4 Val(2p) 1.221918291 - -0.143651611 Hartree
96 C4 Ryd(4p) 0.002005974 - 0.634060206 Hartree
97 C4 Ryd(3p) 0.000107526 - 0.318929231 Hartree
98 C4 Ryd(5p) 0.000041612 - 3.500240619 Hartree
99 C4 Ryd(3d) 0.000790141 - 1.442884787 Hartree
100 C4 Ryd(4d) 0.000250104 - 3.493595178 Hartree
101 C4 Ryd(3d) 0.001486363 - 1.457042347 Hartree
102 C4 Ryd(4d) 0.000135173 - 3.526745425 Hartree
103 C4 Ryd(3d) 0.000484216 - 1.479555903 Hartree
104 C4 Ryd(4d) 0.000136969 - 3.508288387 Hartree
105 C4 Ryd(3d) 0.001252624 - 1.446468398 Hartree
106 C4 Ryd(4d) 0.000051875 - 3.574182270 Hartree
107 C4 Ryd(3d) 0.001767703 - 1.473299862 Hartree
108 C4 Ryd(4d) 0.000123899 - 3.513555769 Hartree
109 C5 Cor(1s) 1.999983942 - -10.242820484 Hartree
110 C5 Val(2s) 0.993120336 - -0.184040433 Hartree
111 C5 Ryd(3s) 0.001462633 - 1.110846482 Hartree
112 C5 Ryd(4s) 0.000553461 - 7.269237535 Hartree
113 C5 Ryd(5s) 0.000008684 - 15.165968161 Hartree
114 C5 Val(2p) 1.086605202 - -0.116911066 Hartree
115 C5 Ryd(4p) 0.005466616 - 0.708276267 Hartree
116 C5 Ryd(3p) 0.000505405 - 0.608773414 Hartree
117 C5 Ryd(5p) 0.000094465 - 3.450259119 Hartree
118 C5 Val(2p) 0.921773578 - -0.134954691 Hartree
119 C5 Ryd(4p) 0.001796474 - 0.570423330 Hartree
120 C5 Ryd(3p) 0.000406755 - 0.523457387 Hartree
121 C5 Ryd(5p) 0.000061569 - 3.163821219 Hartree
122 C5 Val(2p) 1.196917379 - -0.136291748 Hartree
123 C5 Ryd(4p) 0.005745774 - 0.752690608 Hartree
124 C5 Ryd(3p) 0.000164518 - 0.597826569 Hartree
125 C5 Ryd(5p) 0.000110032 - 3.549430600 Hartree
126 C5 Ryd(3d) 0.000367469 - 1.426755921 Hartree
127 C5 Ryd(4d) 0.000167458 - 3.437260914 Hartree
128 C5 Ryd(3d) 0.002044938 - 1.725357400 Hartree
129 C5 Ryd(4d) 0.000162301 - 3.696849964 Hartree
130 C5 Ryd(3d) 0.001720965 - 1.336431596 Hartree
131 C5 Ryd(4d) 0.000207725 - 3.333440477 Hartree
132 C5 Ryd(3d) 0.001366119 - 1.477316306 Hartree
133 C5 Ryd(4d) 0.000329187 - 3.536089496 Hartree
134 C5 Ryd(3d) 0.000806043 - 1.635514295 Hartree
135 C5 Ryd(4d) 0.000397815 - 3.624562357 Hartree
136 C6 Cor(1s) 1.999986503 - -10.298173327 Hartree
137 C6 Val(2s) 1.020055151 - -0.228565614 Hartree
138 C6 Ryd(3s) 0.001337076 - 1.616400854 Hartree
139 C6 Ryd(4s) 0.000463944 - 1.617454407 Hartree
140 C6 Ryd(5s) 0.000003727 - 22.377799198 Hartree
141 C6 Val(2p) 0.972574530 - -0.099871780 Hartree
142 C6 Ryd(3p) 0.003260860 - 0.687978634 Hartree
143 C6 Ryd(4p) 0.000291965 - 1.188037433 Hartree
144 C6 Ryd(5p) 0.000041631 - 3.287356246 Hartree
145 C6 Val(2p) 0.623552837 - -0.170334877 Hartree
146 C6 Ryd(3p) 0.001163515 - 0.503582894 Hartree
147 C6 Ryd(4p) 0.000202303 - 0.591312099 Hartree
148 C6 Ryd(5p) 0.000027102 - 2.759687825 Hartree
149 C6 Val(2p) 1.166592836 - -0.119930177 Hartree
150 C6 Ryd(3p) 0.003489082 - 0.678131490 Hartree
151 C6 Ryd(4p) 0.000176901 - 0.756789888 Hartree
152 C6 Ryd(5p) 0.000058596 - 3.298853174 Hartree
153 C6 Ryd(3d) 0.000977294 - 1.756557973 Hartree
154 C6 Ryd(4d) 0.000126510 - 3.169909204 Hartree
155 C6 Ryd(3d) 0.001618551 - 1.961239034 Hartree
156 C6 Ryd(4d) 0.000185595 - 3.416719519 Hartree
157 C6 Ryd(3d) 0.000492617 - 1.628234582 Hartree
158 C6 Ryd(4d) 0.000048338 - 2.901585769 Hartree
159 C6 Ryd(3d) 0.000596757 - 1.864529643 Hartree
160 C6 Ryd(4d) 0.000106569 - 3.218316393 Hartree
161 C6 Ryd(3d) 0.000857806 - 2.055745835 Hartree
162 C6 Ryd(4d) 0.000281738 - 3.371779958 Hartree
163 C7 Cor(1s) 1.999985349 - -10.208893989 Hartree
164 C7 Val(2s) 1.102389444 - -0.215473694 Hartree
165 C7 Ryd(3s) 0.001117750 - 1.048251295 Hartree
166 C7 Ryd(4s) 0.000043149 - 10.797376547 Hartree
167 C7 Ryd(5s) 0.000003170 - 11.040417584 Hartree
168 C7 Val(2p) 1.073666256 - -0.126613218 Hartree
169 C7 Ryd(3p) 0.001820381 - 0.568299739 Hartree
170 C7 Ryd(4p) 0.000218833 - 1.406398501 Hartree
171 C7 Ryd(5p) 0.000071683 - 3.072715390 Hartree
172 C7 Val(2p) 1.218662665 - -0.149044299 Hartree
173 C7 Ryd(3p) 0.001074026 - 0.531198641 Hartree
174 C7 Ryd(4p) 0.000076866 - 0.895373037 Hartree
175 C7 Ryd(5p) 0.000014207 - 2.656211556 Hartree
176 C7 Val(2p) 1.244285982 - -0.139295019 Hartree
177 C7 Ryd(3p) 0.003891239 - 0.578868843 Hartree
178 C7 Ryd(4p) 0.000016561 - 0.935716118 Hartree
179 C7 Ryd(5p) 0.000009327 - 2.756044469 Hartree
180 C7 Ryd(3d) 0.000679182 - 1.540737365 Hartree
181 C7 Ryd(4d) 0.000038668 - 3.229508077 Hartree
182 C7 Ryd(3d) 0.000369794 - 1.523452861 Hartree
183 C7 Ryd(4d) 0.000208875 - 3.146107472 Hartree
184 C7 Ryd(3d) 0.001469933 - 1.527656170 Hartree
185 C7 Ryd(4d) 0.000031173 - 3.198574425 Hartree
186 C7 Ryd(3d) 0.001497668 - 1.627618749 Hartree
187 C7 Ryd(4d) 0.000040012 - 3.290686923 Hartree
188 C7 Ryd(3d) 0.001798996 - 1.688766996 Hartree
189 C7 Ryd(4d) 0.000028767 - 3.350329257 Hartree
190 H8 Val(1s) 0.711526639 - 0.020729989 Hartree
191 H8 Ryd(2s) 0.000522239 - 0.728184921 Hartree
192 H8 Ryd(3s) 0.000052813 - 2.061175042 Hartree
193 H8 Ryd(2p) 0.000214422 - 2.050669460 Hartree
194 H8 Ryd(2p) 0.000267359 - 2.309894963 Hartree
195 H8 Ryd(2p) 0.000055377 - 1.881879049 Hartree
196 H9 Val(1s) 0.740874385 - 0.032290548 Hartree
197 H9 Ryd(2s) 0.000642468 - 0.539489878 Hartree
198 H9 Ryd(3s) 0.000048933 - 2.242579812 Hartree
199 H9 Ryd(2p) 0.000111717 - 1.996907530 Hartree
200 H9 Ryd(2p) 0.000182703 - 2.186856643 Hartree
201 H9 Ryd(2p) 0.000202907 - 2.140733527 Hartree
202 H10 Val(1s) 0.757010122 - 0.032350132 Hartree
203 H10 Ryd(2s) 0.000763234 - 0.611225778 Hartree
204 H10 Ryd(3s) 0.000047658 - 2.164443514 Hartree
205 H10 Ryd(2p) 0.000075492 - 1.964662524 Hartree
206 H10 Ryd(2p) 0.000050876 - 1.909543469 Hartree
207 H10 Ryd(2p) 0.000386795 - 2.440055363 Hartree
208 H11 Val(1s) 0.756546996 - 0.028631520 Hartree
209 H11 Ryd(2s) 0.000634377 - 0.686756755 Hartree
210 H11 Ryd(3s) 0.000099754 - 2.230049546 Hartree
211 H11 Ryd(2p) 0.000169744 - 2.060599687 Hartree
212 H11 Ryd(2p) 0.000072779 - 1.806642989 Hartree
213 H11 Ryd(2p) 0.001007364 - 2.429831148 Hartree
214 H12 Val(1s) 0.736305040 - 0.048986441 Hartree
215 H12 Ryd(2s) 0.000672899 - 0.537857757 Hartree
216 H12 Ryd(3s) 0.000124305 - 2.400468918 Hartree
217 H12 Ryd(2p) 0.000152372 - 2.128936619 Hartree
218 H12 Ryd(2p) 0.000097176 - 1.967203990 Hartree
219 H12 Ryd(2p) 0.000681037 - 2.479504837 Hartree
220 H13 Val(1s) 0.734508968 - 0.019622076 Hartree
221 H13 Ryd(2s) 0.000528648 - 0.661961129 Hartree
222 H13 Ryd(3s) 0.000062110 - 2.275569888 Hartree
223 H13 Ryd(2p) 0.000156550 - 2.048619691 Hartree
224 H13 Ryd(2p) 0.000379434 - 2.057450725 Hartree
225 H13 Ryd(2p) 0.000520112 - 2.237055553 Hartree
226 H14 Val(1s) 0.739145527 - 0.046526015 Hartree
227 H14 Ryd(2s) 0.000368174 - 0.511098481 Hartree
228 H14 Ryd(3s) 0.000099600 - 2.416296235 Hartree
229 H14 Ryd(2p) 0.000100230 - 2.054362325 Hartree
230 H14 Ryd(2p) 0.000262440 - 2.086009388 Hartree
231 H14 Ryd(2p) 0.000516930 - 2.289146858 Hartree
232 H15 Val(1s) 0.767719071 - 0.052159746 Hartree
233 H15 Ryd(2s) 0.000825056 - 0.457662873 Hartree
234 H15 Ryd(3s) 0.000048702 - 2.410019394 Hartree
235 H15 Ryd(2p) 0.000130213 - 2.046196920 Hartree
236 H15 Ryd(2p) 0.000351337 - 2.335557466 Hartree
237 H15 Ryd(2p) 0.000216007 - 2.177279016 Hartree
238 H16 Val(1s) 0.776787225 - 0.045182767 Hartree
239 H16 Ryd(2s) 0.001088143 - 0.591459280 Hartree
240 H16 Ryd(3s) 0.000049145 - 2.310239544 Hartree
241 H16 Ryd(2p) 0.000198864 - 2.124315779 Hartree
242 H16 Ryd(2p) 0.000065412 - 2.035057862 Hartree
243 H16 Ryd(2p) 0.000449127 - 2.375636002 Hartree
244 H17 Val(1s) 0.791477322 - 0.045374573 Hartree
245 H17 Ryd(2s) 0.001106275 - 0.552288199 Hartree
246 H17 Ryd(3s) 0.000034752 - 2.358208602 Hartree
247 H17 Ryd(2p) 0.000101560 - 2.048627759 Hartree
248 H17 Ryd(2p) 0.000091730 - 2.006710845 Hartree
249 H17 Ryd(2p) 0.000546518 - 2.527214610 Hartree
250 H18 Val(1s) 0.771761836 - 0.056392392 Hartree
251 H18 Ryd(2s) 0.000874048 - 0.440207164 Hartree
252 H18 Ryd(3s) 0.000062333 - 2.407559166 Hartree
253 H18 Ryd(2p) 0.000557931 - 2.536576111 Hartree
254 H18 Ryd(2p) 0.000130974 - 2.048467644 Hartree
255 H18 Ryd(2p) 0.000040649 - 2.036623800 Hartree
256 H19 Val(1s) 0.771773255 - 0.048918827 Hartree
257 H19 Ryd(2s) 0.000820073 - 0.595202322 Hartree
258 H19 Ryd(3s) 0.000048011 - 2.344424712 Hartree
259 H19 Ryd(2p) 0.000223736 - 2.108506839 Hartree
260 H19 Ryd(2p) 0.000088569 - 2.090784233 Hartree
261 H19 Ryd(2p) 0.000454110 - 2.396713300 Hartree
262 H20 Val(1s) 0.765078461 - 0.050103856 Hartree
263 H20 Ryd(2s) 0.000717553 - 0.474330808 Hartree
264 H20 Ryd(3s) 0.000051332 - 2.422630346 Hartree
265 H20 Ryd(2p) 0.000109131 - 2.024966926 Hartree
266 H20 Ryd(2p) 0.000506533 - 2.469088727 Hartree
267 H20 Ryd(2p) 0.000153101 - 2.127195268 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999985185 - -10.195361738 Hartree
2 CR(1)C2 s(100.00%) 1.999986076 - -10.186385144 Hartree
3 CR(1)C3 s(100.00%) 1.999985467 - -10.196860914 Hartree
4 CR(1)C4 s(100.00%) 1.999984684 - -10.245482840 Hartree
5 CR(1)C5 s(100.00%) 1.999983942 - -10.242820484 Hartree
6 CR(1)C6 s(100.00%) 1.999986503 - -10.298173327 Hartree
7 CR(1)C7 s(100.00%) 1.999985349 - -10.208893989 Hartree
8 BD(1)C1(C2) 1s(27.90%)p2.58(71.97%)d0.00(0.12%) 1.010011996 - -0.090069563 Hartree
9 BD(1)C2(C1) 2s(26.87%)p2.72(73.00%)d0.00(0.13%) 0.980333415 - -0.083008129 Hartree
10 BD(1)C1(C5) 1s(26.18%)p2.81(73.68%)d0.01(0.13%) 0.934369187 - -0.081151067 Hartree
11 BD(1)C5(C1) 5s(30.56%)p2.27(69.36%)d0.00(0.08%) 1.056661120 - -0.130703470 Hartree
12 BD(1)C1(H19) 1s(22.40%)p3.46(77.52%)d0.00(0.09%) 1.217264813 - -0.136438898 Hartree
13 BD(1)H19(C1) 19s(99.93%)p0.00(0.07%) 0.772316119 - 0.049466028 Hartree
14 BD(1)C1(H20) 1s(23.44%)p3.26(76.49%)d0.00(0.07%) 1.222726034 - -0.140789131 Hartree
15 BD(1)H20(C1) 20s(99.93%)p0.00(0.07%) 0.765642800 - 0.050779140 Hartree
16 BD(1)C2(C3) 2s(26.94%)p2.71(72.93%)d0.00(0.13%) 0.980915045 - -0.081916429 Hartree
17 BD(1)C3(C2) 3s(28.07%)p2.56(71.80%)d0.00(0.13%) 1.009523814 - -0.090376624 Hartree
18 BD(1)C2(H17) 2s(22.51%)p3.44(77.39%)d0.00(0.10%) 1.202117870 - -0.128259342 Hartree
19 BD(1)H17(C2) 17s(99.93%)p0.00(0.07%) 0.792006323 - 0.046485503 Hartree
20 BD(1)C2(H18) 2s(23.59%)p3.24(76.34%)d0.00(0.06%) 1.218808725 - -0.129077080 Hartree
21 BD(1)H18(C2) 18s(99.93%)p0.00(0.07%) 0.772293720 - 0.057264920 Hartree
22 BD(1)C3(C4) 3s(25.97%)p2.85(73.89%)d0.01(0.14%) 0.942264038 - -0.092691671 Hartree
23 BD(1)C4(C3) 4s(29.03%)p2.44(70.83%)d0.00(0.14%) 1.029991455 - -0.124637298 Hartree
24 BD(1)C3(H15) 3s(23.55%)p3.24(76.37%)d0.00(0.07%) 1.218929998 - -0.137790685 Hartree
25 BD(1)H15(C3) 15s(99.94%)p0.00(0.06%) 0.768219169 - 0.052908862 Hartree
26 BD(1)C3(H16) 3s(22.36%)p3.47(77.55%)d0.00(0.10%) 1.210453053 - -0.136714076 Hartree
27 BD(1)H16(C3) 16s(99.94%)p0.00(0.06%) 0.777292014 - 0.046177823 Hartree
28 BD(1)C4(C5) 4s(19.95%)p4.00(79.87%)d0.01(0.19%) 0.844880122 - -0.159774008 Hartree
29 BD(1)C5(C4) 5s(14.42%)p5.92(85.31%)d0.02(0.27%) 0.891632770 - -0.147814900 Hartree
30 BD(1)C4(H13) 4s(27.47%)p2.64(72.41%)d0.00(0.12%) 1.196551351 - -0.193324183 Hartree
31 BD(1)H13(C4) 13s(99.89%)p0.00(0.11%) 0.735355132 - 0.020632491 Hartree
32 BD(1)C4(H14) 4s(23.40%)p3.27(76.51%)d0.00(0.08%) 1.236086543 - -0.173312802 Hartree
33 BD(1)H14(C4) 14s(99.91%)p0.00(0.09%) 0.739840521 - 0.047399920 Hartree
34 BD(1)C5(C6) 5s(30.00%)p2.33(69.84%)d0.01(0.16%) 1.007063571 - -0.104471192 Hartree
35 BD(1)C6(C5) 6s(35.86%)p1.79(64.02%)d0.00(0.13%) 0.994593603 - -0.100665359 Hartree
36 BD(1)C5(H12) 5s(24.84%)p3.02(75.09%)d0.00(0.07%) 1.254676441 - -0.175996548 Hartree
37 BD(1)H12(C5) 12s(99.92%)p0.00(0.08%) 0.736924991 - 0.050028511 Hartree
38 BD(1)C6(C7) 6s(35.02%)p1.85(64.91%)d0.00(0.08%) 1.027222128 - -0.139715214 Hartree
39 BD(1)C7(C6) 7s(30.33%)p2.29(69.51%)d0.01(0.16%) 0.968857031 - -0.108064662 Hartree
40 BD(1)C6(H11) 6s(27.72%)p2.60(72.21%)d0.00(0.07%) 1.239690262 - -0.196095727 Hartree
41 BD(1)H11(C6) 11s(99.88%)p0.00(0.12%) 0.757509196 - 0.030694034 Hartree
42 BD(1)C7(H8) 7s(21.34%)p3.68(78.54%)d0.01(0.13%) 1.212569313 - -0.171667430 Hartree
43 BD(1)H8(C7) 8s(99.95%)p0.00(0.05%) 0.711900633 - 0.021260020 Hartree
44 BD(1)C7(H9) 7s(23.56%)p3.24(76.34%)d0.00(0.10%) 1.232397798 - -0.167658405 Hartree
45 BD(1)H9(C7) 9s(99.95%)p0.00(0.05%) 0.741224963 - 0.032983341 Hartree
46 BD(1)C7(H10) 7s(24.83%)p3.02(75.08%)d0.00(0.09%) 1.233765828 - -0.167813063 Hartree
47 BD(1)H10(C7) 10s(99.95%)p0.00(0.05%) 0.757381614 - 0.033281847 Hartree
48 RY(1)C1 s(0.04%)p99.99(95.50%)d99.99(4.46%) 0.527760320 - -0.166036720 Hartree
49 RY(2)C1 s(1.66%)p48.32(80.39%)d10.79(17.95%) 0.005033096 - 0.850204499 Hartree
50 RY(3)C1 s(5.64%)p14.55(82.03%)d2.19(12.34%) 0.001864061 - 1.060452166 Hartree
51 RY(4)C1 s(45.03%)p0.28(12.40%)d0.95(42.57%) 0.000686828 - 1.242637082 Hartree
52 RY(5)C1 s(1.69%)p40.81(69.08%)d17.26(29.22%) 0.000475870 - 1.723998305 Hartree
53 RY(6)C1 s(39.34%)p0.58(22.69%)d0.97(37.96%) 0.000230714 - 1.618704262 Hartree
54 RY(7)C1 s(16.70%)p1.41(23.52%)d3.58(59.78%) 0.000189077 - 2.721630005 Hartree
55 RY(8)C1 s(3.54%)p8.26(29.27%)d18.96(67.19%) 0.000130479 - 2.084627390 Hartree
56 RY(9)C1 s(3.20%)p5.87(18.79%)d24.38(78.01%) 0.000110954 - 1.684017048 Hartree
57 RY(10)C1 s(1.02%)p62.18(63.38%)d34.94(35.61%) 0.000050591 - 2.588172270 Hartree
58 RY(11)C1 s(12.44%)p2.36(29.38%)d4.68(58.18%) 0.000042061 - 1.859965159 Hartree
59 RY(12)C1 s(3.82%)p8.87(33.87%)d16.31(62.31%) 0.000022685 - 1.932254061 Hartree
60 RY(13)C1 s(12.75%)p3.49(44.54%)d3.35(42.70%) 0.000016136 - 2.576045555 Hartree
61 RY(14)C1 s(29.42%)p0.56(16.51%)d1.84(54.06%) 0.000008716 - 2.611884763 Hartree
62 RY(15)C1 s(13.34%)p4.22(56.27%)d2.28(30.39%) 0.000005781 - 2.397205304 Hartree
63 RY(16)C1 s(1.45%)p29.49(42.86%)d38.31(55.68%) 0.000001323 - 1.368740377 Hartree
64 RY(17)C1 s(20.11%)p0.96(19.23%)d3.02(60.67%) 0.000001793 - 2.009122173 Hartree
65 RY(18)C1 s(28.05%)p0.58(16.18%)d1.99(55.77%) 0.000000074 - 4.836806037 Hartree
66 RY(19)C1 s(20.55%)p1.60(32.80%)d2.27(46.66%) 0.000000187 - 7.919677678 Hartree
67 RY(20)C1 s(1.77%)p38.71(68.55%)d16.76(29.68%) 0.000000373 - 5.486913570 Hartree
68 RY(21)C1 s(33.68%)p0.34(11.51%)d1.63(54.80%) 0.000000040 - 3.683604579 Hartree
69 RY(22)C1 s(4.82%)p6.55(31.59%)d13.19(63.59%) 0.000000026 - 7.910140134 Hartree
70 RY(1)C2 s(3.46%)p25.76(89.16%)d2.13(7.38%) 0.000000004 - 3.338900466 Hartree
71 RY(2)C2 s(1.13%)p64.69(72.98%)d22.95(25.89%) 0.003465921 - 0.839197659 Hartree
72 RY(3)C2 s(0.24%)p99.99(91.00%)d35.89(8.76%) 0.001274069 - 1.307491513 Hartree
73 RY(4)C2 s(41.12%)p0.87(35.79%)d0.56(23.08%) 0.000442702 - 1.372371445 Hartree
74 RY(5)C2 s(14.34%)p2.82(40.49%)d3.15(45.17%) 0.000265054 - 4.448122685 Hartree
75 RY(6)C2 s(0.98%)p6.34(6.22%)d94.65(92.80%) 0.000241818 - 2.418202888 Hartree
76 RY(7)C2 s(5.12%)p9.00(46.08%)d9.53(48.80%) 0.000157335 - 3.069378607 Hartree
77 RY(8)C2 s(27.49%)p1.02(27.92%)d1.62(44.59%) 0.000117115 - 1.471973568 Hartree
78 RY(9)C2 s(13.29%)p3.12(41.41%)d3.41(45.30%) 0.000090170 - 2.304208826 Hartree
79 RY(10)C2 s(1.77%)p37.96(67.35%)d17.40(30.87%) 0.000061130 - 2.567312233 Hartree
80 RY(11)C2 s(0.21%)p99.99(35.34%)d99.99(64.45%) 0.000030803 - 2.386112256 Hartree
81 RY(12)C2 s(28.61%)p0.66(18.88%)d1.84(52.51%) 0.000020457 - 1.422130069 Hartree
82 RY(13)C2 s(52.80%)p0.41(21.64%)d0.48(25.56%) 0.000005754 - 3.659749657 Hartree
83 RY(14)C2 s(14.94%)p1.03(15.38%)d4.66(69.68%) 0.000003648 - 2.006061888 Hartree
84 RY(15)C2 s(5.55%)p7.04(39.09%)d9.97(55.36%) 0.000001454 - 1.841616513 Hartree
85 RY(16)C2 s(20.31%)p1.64(33.37%)d2.28(46.31%) 0.000001551 - 2.259341758 Hartree
86 RY(17)C2 s(2.75%)p13.62(37.41%)d21.79(59.84%) 0.000000324 - 5.526094408 Hartree
87 RY(18)C2 s(14.08%)p1.68(23.72%)d4.42(62.21%) 0.000000041 - 2.704343835 Hartree
88 RY(19)C2 s(3.86%)p11.91(45.98%)d12.99(50.15%) 0.000000002 - 5.723211669 Hartree
89 RY(20)C2 s(10.51%)p3.33(34.95%)d5.19(54.55%) 0.000000198 - 1.764838842 Hartree
90 RY(21)C2 s(27.03%)p1.30(35.05%)d1.40(37.92%) 0.000000000 - 4.761147517 Hartree
91 RY(22)C2 s(10.47%)p3.93(41.13%)d4.62(48.40%) 0.000000054 - 5.443272030 Hartree
92 RY(1)C3 s(2.29%)p39.49(90.34%)d3.22(7.37%) 0.000000471 - 2.361948395 Hartree
93 RY(2)C3 s(0.20%)p99.99(81.73%)d89.48(18.07%) 0.004102548 - 0.837257723 Hartree
94 RY(3)C3 s(0.26%)p99.99(86.72%)d49.22(13.02%) 0.001606425 - 1.040035128 Hartree
95 RY(4)C3 s(43.99%)p0.72(31.54%)d0.56(24.47%) 0.000565023 - 1.441970451 Hartree
96 RY(5)C3 s(12.00%)p3.62(43.48%)d3.71(44.53%) 0.000323637 - 1.640645578 Hartree
97 RY(6)C3 s(36.86%)p0.41(15.06%)d1.30(48.07%) 0.000272552 - 2.042240245 Hartree
98 RY(7)C3 s(1.16%)p31.58(36.78%)d53.27(62.05%) 0.000211063 - 4.141210069 Hartree
99 RY(8)C3 s(17.76%)p0.98(17.32%)d3.66(64.93%) 0.000102065 - 1.350035854 Hartree
100 RY(9)C3 s(18.44%)p0.98(18.00%)d3.45(63.56%) 0.000074088 - 1.953423618 Hartree
101 RY(10)C3 s(8.16%)p4.40(35.87%)d6.86(55.98%) 0.000039734 - 2.128977136 Hartree
102 RY(11)C3 s(20.77%)p0.84(17.42%)d2.98(61.81%) 0.000022074 - 2.742362456 Hartree
103 RY(12)C3 s(12.45%)p2.63(32.72%)d4.41(54.83%) 0.000007153 - 2.785572736 Hartree
104 RY(13)C3 s(1.79%)p45.95(82.34%)d8.85(15.86%) 0.000005452 - 1.888784774 Hartree
105 RY(14)C3 s(11.40%)p5.11(58.27%)d2.66(30.34%) 0.000002627 - 0.995071740 Hartree
106 RY(15)C3 s(1.43%)p35.55(50.97%)d33.20(47.60%) 0.000001621 - 1.989351329 Hartree
107 RY(16)C3 s(6.08%)p2.37(14.40%)d13.07(79.51%) 0.000000002 - 3.454866247 Hartree
108 RY(17)C3 s(35.97%)p0.54(19.57%)d1.24(44.46%) 0.000000003 - 3.108460786 Hartree
109 RY(18)C3 s(1.16%)p32.20(37.37%)d52.98(61.47%) 0.000000509 - 9.553015693 Hartree
110 RY(19)C3 s(59.69%)p0.37(22.12%)d0.30(18.19%) 0.000001190 - 2.618775456 Hartree
111 RY(20)C3 s(3.52%)p12.69(44.63%)d14.75(51.85%) 0.000000008 - 12.531956604 Hartree
112 RY(21)C3 s(0.73%)p27.04(19.72%)d99.99(79.55%) 0.000000185 - 2.383208829 Hartree
113 RY(22)C3 s(3.94%)p11.18(44.03%)d13.21(52.03%) 0.000000036 - 3.201157421 Hartree
114 RY(1)C4 s(23.03%)p3.11(71.55%)d0.24(5.43%) 0.000000321 - 2.398112802 Hartree
115 RY(2)C4 s(17.13%)p4.18(71.57%)d0.66(11.30%) 0.003026667 - 1.015127796 Hartree
116 RY(3)C4 s(0.59%)p99.99(65.42%)d57.84(33.99%) 0.001872921 - 0.843432941 Hartree
117 RY(4)C4 s(32.71%)p1.19(38.82%)d0.87(28.48%) 0.000665912 - 1.318239091 Hartree
118 RY(5)C4 s(10.49%)p3.96(41.58%)d4.57(47.93%) 0.000403969 - 1.574547720 Hartree
119 RY(6)C4 s(10.44%)p4.49(46.89%)d4.09(42.67%) 0.000367258 - 1.118095895 Hartree
120 RY(7)C4 s(28.18%)p0.74(20.76%)d1.81(51.06%) 0.000283155 - 2.454296147 Hartree
121 RY(8)C4 s(4.91%)p9.46(46.42%)d9.91(48.67%) 0.000127476 - 4.363332290 Hartree
122 RY(9)C4 s(5.79%)p2.36(13.65%)d13.91(80.56%) 0.000082336 - 2.263677182 Hartree
123 RY(10)C4 s(3.21%)p2.59(8.30%)d27.57(88.49%) 0.000073841 - 3.228754692 Hartree
124 RY(11)C4 s(1.40%)p24.95(34.88%)d45.57(63.72%) 0.000057924 - 1.643929979 Hartree
125 RY(12)C4 s(35.89%)p0.62(22.23%)d1.17(41.89%) 0.000023630 - 2.480219924 Hartree
126 RY(13)C4 s(14.98%)p2.22(33.25%)d3.46(51.77%) 0.000017302 - 3.663137970 Hartree
127 RY(14)C4 s(19.22%)p2.69(51.63%)d1.52(29.15%) 0.000009801 - 4.179183752 Hartree
128 RY(15)C4 s(9.43%)p5.68(53.60%)d3.92(36.97%) 0.000008277 - 3.604666722 Hartree
129 RY(16)C4 s(4.90%)p13.56(66.41%)d5.86(28.69%) 0.000003304 - 4.239329151 Hartree
130 RY(17)C4 s(1.94%)p21.97(42.56%)d28.65(55.50%) 0.000002669 - 1.529245268 Hartree
131 RY(18)C4 s(10.58%)p3.35(35.40%)d5.11(54.02%) 0.000000441 - 1.964594954 Hartree
132 RY(19)C4 s(28.14%)p0.95(26.84%)d1.60(45.03%) 0.000000118 - 2.418979772 Hartree
133 RY(20)C4 s(19.29%)p2.40(46.29%)d1.78(34.42%) 0.000000008 - 5.564708822 Hartree
134 RY(21)C4 s(5.08%)p8.19(41.57%)d10.51(53.35%) 0.000000020 - 4.953352120 Hartree
135 RY(22)C4 s(12.84%)p1.62(20.78%)d5.17(66.38%) 0.000000001 - 2.698253185 Hartree
136 RY(1)C5 s(4.22%)p20.86(87.98%)d1.85(7.80%) 0.000000912 - 2.751057114 Hartree
137 RY(2)C5 s(1.02%)p88.14(89.49%)d9.35(9.50%) 0.006704204 - 0.971064449 Hartree
138 RY(3)C5 s(33.56%)p1.52(51.16%)d0.46(15.28%) 0.001799929 - 1.012974275 Hartree
139 RY(4)C5 s(23.98%)p2.06(49.47%)d1.11(26.55%) 0.001061480 - 1.323445407 Hartree
140 RY(5)C5 s(34.95%)p1.06(37.13%)d0.80(27.92%) 0.000814433 - 2.331932767 Hartree
141 RY(6)C5 s(14.26%)p3.62(51.62%)d2.39(34.12%) 0.000595974 - 2.570314849 Hartree
142 RY(7)C5 s(28.30%)p1.44(40.84%)d1.09(30.86%) 0.000469060 - 1.321384581 Hartree
143 RY(8)C5 s(1.05%)p45.45(47.68%)d48.87(51.27%) 0.000301958 - 3.807890322 Hartree
144 RY(9)C5 s(5.66%)p4.26(24.09%)d12.42(70.25%) 0.000152353 - 2.762840709 Hartree
145 RY(10)C5 s(1.16%)p11.89(13.74%)d73.60(85.10%) 0.000136336 - 3.169562238 Hartree
146 RY(11)C5 s(8.46%)p2.82(23.81%)d8.01(67.74%) 0.000098684 - 2.604384587 Hartree
147 RY(12)C5 s(5.85%)p4.58(26.79%)d11.51(67.36%) 0.000071179 - 3.083633327 Hartree
148 RY(13)C5 s(3.82%)p5.57(21.27%)d19.61(74.91%) 0.000049480 - 2.339239007 Hartree
149 RY(14)C5 s(15.53%)p1.72(26.76%)d3.71(57.70%) 0.000044376 - 1.634583593 Hartree
150 RY(15)C5 s(11.59%)p5.87(68.11%)d1.75(20.30%) 0.000019713 - 2.719242384 Hartree
151 RY(16)C5 s(16.59%)p1.20(19.98%)d3.82(63.43%) 0.000006925 - 3.710679624 Hartree
152 RY(17)C5 s(55.89%)p0.29(15.96%)d0.50(28.15%) 0.000000562 - 3.993076672 Hartree
153 RY(18)C5 s(2.09%)p14.83(31.00%)d32.02(66.91%) 0.000000003 - 10.199581629 Hartree
154 RY(19)C5 s(2.56%)p21.19(54.21%)d16.90(43.23%) 0.000000490 - 2.011074003 Hartree
155 RY(20)C5 s(12.50%)p4.57(57.17%)d2.43(30.33%) 0.000000089 - 2.020949390 Hartree
156 RY(21)C5 s(10.57%)p2.38(25.13%)d6.08(64.30%) 0.000000032 - 4.705139968 Hartree
157 RY(22)C5 s(6.58%)p5.62(37.02%)d8.57(56.40%) 0.000000528 - 2.327829689 Hartree
158 RY(1)C6 s(6.80%)p12.93(87.89%)d0.78(5.31%) 0.000001209 - 2.066554119 Hartree
159 RY(2)C6 s(0.96%)p97.57(93.29%)d6.02(5.76%) 0.004792320 - 0.934297626 Hartree
160 RY(3)C6 s(12.52%)p2.80(35.08%)d4.18(52.40%) 0.001560554 - 0.852232819 Hartree
161 RY(4)C6 s(60.00%)p0.26(15.33%)d0.41(24.67%) 0.001026212 - 1.416686749 Hartree
162 RY(5)C6 s(20.37%)p1.42(28.92%)d2.49(50.71%) 0.000623210 - 1.854450008 Hartree
163 RY(6)C6 s(5.05%)p8.57(43.24%)d10.25(51.71%) 0.000433245 - 1.810711509 Hartree
164 RY(7)C6 s(4.40%)p8.51(37.42%)d13.22(58.18%) 0.000339207 - 2.396056959 Hartree
165 RY(8)C6 s(32.72%)p0.75(24.50%)d1.31(42.78%) 0.000171706 - 1.446314493 Hartree
166 RY(9)C6 s(15.58%)p1.94(30.28%)d3.48(54.14%) 0.000156893 - 1.793665387 Hartree
167 RY(10)C6 s(17.51%)p2.17(38.00%)d2.54(44.48%) 0.000080474 - 1.662860045 Hartree
168 RY(11)C6 s(0.65%)p94.45(61.07%)d59.20(38.28%) 0.000061386 - 2.198720358 Hartree
169 RY(12)C6 s(2.45%)p15.70(38.48%)d24.10(59.07%) 0.000038728 - 1.702104917 Hartree
170 RY(13)C6 s(2.74%)p14.66(40.24%)d20.77(57.02%) 0.000015203 - 2.289707155 Hartree
171 RY(14)C6 s(7.20%)p5.90(42.50%)d6.98(50.30%) 0.000008755 - 1.888745005 Hartree
172 RY(15)C6 s(2.47%)p6.08(15.00%)d33.46(82.53%) 0.000004449 - 2.491688850 Hartree
173 RY(16)C6 s(20.63%)p2.83(58.48%)d1.01(20.89%) 0.000002964 - 2.475240819 Hartree
174 RY(17)C6 s(16.75%)p3.22(54.01%)d1.75(29.24%) 0.000000108 - 6.588953660 Hartree
175 RY(18)C6 s(4.03%)p0.73(2.95%)d23.06(93.02%) 0.000000824 - 5.553721213 Hartree
176 RY(19)C6 s(46.69%)p0.53(24.76%)d0.61(28.55%) 0.000001122 - 2.169901427 Hartree
177 RY(20)C6 s(2.01%)p31.61(63.56%)d17.12(34.43%) 0.000000004 - 12.267518516 Hartree
178 RY(21)C6 s(8.13%)p1.25(10.16%)d10.05(81.72%) 0.000000118 - 3.567260831 Hartree
179 RY(22)C6 s(10.43%)p5.29(55.14%)d3.30(34.43%) 0.000000003 - 3.985309001 Hartree
180 RY(1)C7 s(1.25%)p74.23(92.71%)d4.84(6.04%) 0.000000033 - 3.345665274 Hartree
181 RY(2)C7 s(8.86%)p9.18(81.31%)d1.11(9.83%) 0.004022596 - 0.747725073 Hartree
182 RY(3)C7 s(23.29%)p2.65(61.65%)d0.65(15.06%) 0.001153251 - 0.777424820 Hartree
183 RY(4)C7 s(10.93%)p1.38(15.12%)d6.77(73.95%) 0.000442026 - 2.464522787 Hartree
184 RY(5)C7 s(12.64%)p2.55(32.27%)d4.36(55.10%) 0.000161606 - 1.485173084 Hartree
185 RY(6)C7 s(6.42%)p11.46(73.53%)d3.13(20.06%) 0.000062953 - 3.907913032 Hartree
186 RY(7)C7 s(53.04%)p0.63(33.61%)d0.25(13.34%) 0.000036581 - 1.921253216 Hartree
187 RY(8)C7 s(45.43%)p0.68(30.93%)d0.52(23.64%) 0.000027861 - 2.248992949 Hartree
188 RY(9)C7 s(1.90%)p4.30(8.17%)d47.31(89.93%) 0.000011593 - 3.429063030 Hartree
189 RY(10)C7 s(30.75%)p1.34(41.13%)d0.91(28.12%) 0.000006913 - 1.507278905 Hartree
190 RY(11)C7 s(4.59%)p9.48(43.52%)d11.31(51.89%) 0.000002946 - 2.864502519 Hartree
191 RY(12)C7 s(12.23%)p2.38(29.10%)d4.80(58.67%) 0.000001662 - 1.063241185 Hartree
192 RY(13)C7 s(5.08%)p8.39(42.59%)d10.31(52.33%) 0.000002354 - 2.503709252 Hartree
193 RY(14)C7 s(3.13%)p9.23(28.90%)d21.71(67.97%) 0.000000425 - 4.033125324 Hartree
194 RY(15)C7 s(2.00%)p28.35(56.61%)d20.73(41.39%) 0.000000006 - 2.394878223 Hartree
195 RY(16)C7 s(36.24%)p1.22(44.08%)d0.54(19.68%) 0.000000311 - 2.415634491 Hartree
196 RY(17)C7 s(7.67%)p4.32(33.13%)d7.72(59.20%) 0.000000219 - 6.522527186 Hartree
197 RY(18)C7 s(4.72%)p4.52(21.31%)d15.67(73.97%) 0.000001163 - 2.009686809 Hartree
198 RY(19)C7 s(22.90%)p1.28(29.32%)d2.09(47.79%) 0.000000000 - 3.631132363 Hartree
199 RY(20)C7 s(3.81%)p12.61(48.01%)d12.66(48.18%) 0.000000139 - 5.279628320 Hartree
200 RY(21)C7 s(2.30%)p8.31(19.14%)d34.10(78.56%) 0.000000019 - 2.768934005 Hartree
201 RY(22)C7 s(0.78%)p44.17(34.39%)d83.25(64.83%) 0.000000010 - 2.920769017 Hartree
202 RY(1)H8 s(92.51%)p0.08(7.49%) 0.000000001 - 3.497971755 Hartree
203 RY(2)H8 s(40.39%)p1.48(59.61%) 0.000563302 - 0.841396612 Hartree
204 RY(3)H8 s(0.62%)p99.99(99.38%) 0.000110960 - 2.104683174 Hartree
205 RY(4)H8 s(57.92%)p0.73(42.08%) 0.000041250 - 1.862018067 Hartree
206 RY(5)H8 s(8.61%)p10.61(91.39%) 0.000014087 - 2.054566264 Hartree
207 RY(1)H9 s(95.62%)p0.05(4.38%) 0.000008616 - 2.168609287 Hartree
208 RY(2)H9 s(40.05%)p1.50(59.95%) 0.000671274 - 0.614398986 Hartree
209 RY(3)H9 s(6.15%)p15.27(93.85%) 0.000092732 - 2.360463087 Hartree
210 RY(4)H9 s(45.91%)p1.18(54.09%) 0.000043275 - 1.999621191 Hartree
211 RY(5)H9 s(12.32%)p7.11(87.68%) 0.000018572 - 2.038928159 Hartree
212 RY(1)H10 s(96.37%)p0.04(3.63%) 0.000012298 - 2.092463176 Hartree
213 RY(2)H10 s(44.73%)p1.24(55.27%) 0.000791978 - 0.663465154 Hartree
214 RY(3)H10 s(2.85%)p34.08(97.15%) 0.000096332 - 2.455348974 Hartree
215 RY(4)H10 s(6.61%)p14.12(93.39%) 0.000037956 - 1.948341211 Hartree
216 RY(5)H10 s(49.48%)p1.02(50.52%) 0.000019535 - 2.027943237 Hartree
217 RY(1)H11 s(98.25%)p0.02(1.75%) 0.000006763 - 1.993900357 Hartree
218 RY(2)H11 s(37.18%)p1.69(62.82%) 0.000649102 - 0.697487319 Hartree
219 RY(3)H11 s(0.21%)p99.99(99.79%) 0.000222368 - 2.564782833 Hartree
220 RY(4)H11 s(35.69%)p1.80(64.31%) 0.000093240 - 2.060508339 Hartree
221 RY(5)H11 s(28.79%)p2.47(71.21%) 0.000041811 - 1.878355641 Hartree
222 RY(1)H12 s(91.27%)p0.10(8.73%) 0.000015297 - 2.010683480 Hartree
223 RY(2)H12 s(63.64%)p0.57(36.36%) 0.000730300 - 0.678459018 Hartree
224 RY(3)H12 s(0.02%)p99.99(99.98%) 0.000186073 - 2.713929948 Hartree
225 RY(4)H12 s(4.20%)p22.79(95.80%) 0.000092489 - 2.070002068 Hartree
226 RY(5)H12 s(40.96%)p1.44(59.04%) 0.000069989 - 1.952421373 Hartree
227 RY(1)H13 s(95.60%)p0.05(4.40%) 0.000028987 - 2.098117644 Hartree
228 RY(2)H13 s(4.66%)p20.47(95.34%) 0.000551551 - 0.702007597 Hartree
229 RY(3)H13 s(54.13%)p0.85(45.87%) 0.000111344 - 1.950860713 Hartree
230 RY(4)H13 s(38.65%)p1.59(61.35%) 0.000082335 - 2.288853024 Hartree
231 RY(5)H13 s(7.07%)p13.15(92.93%) 0.000035866 - 2.117717930 Hartree
232 RY(1)H14 s(96.13%)p0.04(3.87%) 0.000019594 - 2.220207307 Hartree
233 RY(2)H14 s(66.01%)p0.51(33.99%) 0.000382518 - 0.569329280 Hartree
234 RY(3)H14 s(11.43%)p7.75(88.57%) 0.000120381 - 2.370595721 Hartree
235 RY(4)H14 s(23.44%)p3.27(76.56%) 0.000088095 - 2.216490058 Hartree
236 RY(5)H14 s(3.09%)p31.33(96.91%) 0.000048184 - 2.109523471 Hartree
237 RY(1)H15 s(96.81%)p0.03(3.19%) 0.000013203 - 2.090100852 Hartree
238 RY(2)H15 s(7.71%)p11.96(92.29%) 0.000851744 - 0.532305759 Hartree
239 RY(3)H15 s(42.19%)p1.37(57.81%) 0.000100724 - 2.038866401 Hartree
240 RY(4)H15 s(4.62%)p20.63(95.38%) 0.000076740 - 2.337433135 Hartree
241 RY(5)H15 s(48.73%)p1.05(51.27%) 0.000024510 - 2.332116524 Hartree
242 RY(1)H16 s(97.88%)p0.02(2.12%) 0.000017497 - 2.185244734 Hartree
243 RY(2)H16 s(0.20%)p99.99(99.80%) 0.001113542 - 0.602828822 Hartree
244 RY(3)H16 s(44.30%)p1.26(55.70%) 0.000104509 - 1.980666779 Hartree
245 RY(4)H16 s(32.55%)p2.07(67.45%) 0.000080279 - 2.335684142 Hartree
246 RY(5)H16 s(25.14%)p2.98(74.86%) 0.000026935 - 2.345829861 Hartree
247 RY(1)H17 s(98.60%)p0.01(1.40%) 0.000020637 - 2.170703807 Hartree
248 RY(2)H17 s(5.26%)p18.02(94.74%) 0.001124241 - 0.560364079 Hartree
249 RY(3)H17 s(13.81%)p6.24(86.19%) 0.000096145 - 2.038129810 Hartree
250 RY(4)H17 s(26.35%)p2.80(73.65%) 0.000081479 - 2.121000569 Hartree
251 RY(5)H17 s(56.05%)p0.78(43.95%) 0.000030591 - 2.644250612 Hartree
252 RY(1)H18 s(97.36%)p0.03(2.64%) 0.000019378 - 2.128194017 Hartree
253 RY(2)H18 s(0.19%)p99.99(99.81%) 0.000897222 - 0.499309179 Hartree
254 RY(3)H18 s(61.26%)p0.63(38.74%) 0.000101261 - 2.014106265 Hartree
255 RY(4)H18 s(2.46%)p39.73(97.54%) 0.000089792 - 2.448649675 Hartree
256 RY(5)H18 s(38.79%)p1.58(61.21%) 0.000026400 - 2.343866871 Hartree
257 RY(1)H19 s(96.60%)p0.04(3.40%) 0.000019375 - 2.162629366 Hartree
258 RY(2)H19 s(3.32%)p29.16(96.68%) 0.000848501 - 0.636010592 Hartree
259 RY(3)H19 s(36.88%)p1.71(63.12%) 0.000115346 - 2.055030340 Hartree
260 RY(4)H19 s(58.17%)p0.72(41.83%) 0.000078905 - 2.169246150 Hartree
261 RY(5)H19 s(5.11%)p18.57(94.89%) 0.000025648 - 2.292479777 Hartree
262 RY(1)H20 s(97.82%)p0.02(2.18%) 0.000023236 - 2.382317346 Hartree
263 RY(2)H20 s(17.84%)p4.61(82.16%) 0.000733185 - 0.526786981 Hartree
264 RY(3)H20 s(30.95%)p2.23(69.05%) 0.000118263 - 2.106018598 Hartree
265 RY(4)H20 s(1.73%)p56.83(98.27%) 0.000068756 - 2.328491419 Hartree
266 RY(5)H20 s(51.74%)p0.93(48.26%) 0.000034985 - 2.389944985 Hartree
267 0.000018121 - 2.166294808 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 799 1.999985185 - -10.195361738 Hartree
2 CR(1)C2 800 1.999986076 - -10.186385144 Hartree
3 CR(1)C3 801 1.999985467 - -10.196860914 Hartree
4 CR(1)C4 802 1.999984684 - -10.245482840 Hartree
5 CR(1)C5 803 1.999983942 - -10.242820484 Hartree
6 CR(1)C6 804 1.999986503 - -10.298173327 Hartree
7 CR(1)C7 805 1.999985349 - -10.208893989 Hartree
8 BD(1)C1-C2 806, 807 1.980166517 - -0.534509232 Hartree
9 BD(1)C1-C5 808, 809 1.972274594 - -0.563771019 Hartree
10 BD(1)C1-H19 810, 811 1.978682092 - -0.479609932 Hartree
11 BD(1)C1-H20 812, 813 1.978365688 - -0.485255492 Hartree
12 BD(1)C2-C3 814, 815 1.980384545 - -0.536308450 Hartree
13 BD(1)C2-H17 816, 817 1.979327063 - -0.475859461 Hartree
14 BD(1)C2-H18 818, 819 1.980716999 - -0.477409484 Hartree
15 BD(1)C3-C4 820, 821 1.960618221 - -0.560188158 Hartree
16 BD(1)C3-H15 822, 823 1.976511417 - -0.484033960 Hartree
17 BD(1)C3-H16 824, 825 1.974154913 - -0.479628721 Hartree
18 BD(1)C4-C5 826, 827 1.706274866 - -0.469106828 Hartree
19 BD(1)C4-H13 828, 829 1.916923411 - -0.524137166 Hartree
20 BD(1)C4-H14 830, 831 1.966338909 - -0.514962837 Hartree
21 BD(1)C5-C6 832, 833 1.982128605 - -0.656927193 Hartree
22 BD(1)C5-H12 834, 835 1.971556305 - -0.518089856 Hartree
23 BD(1)C6-C7 836, 837 1.988122202 - -0.636080340 Hartree
24 BD(1)C6-H11 838, 839 1.977692140 - -0.555987949 Hartree
25 BD(1)C7-H8 840, 841 1.920254685 - -0.498128275 Hartree
26 BD(1)C7-H9 842, 843 1.967808285 - -0.504174042 Hartree
27 BD(1)C7-H10 844, 845 1.984494341 - -0.507621109 Hartree
28 LV(1)C6 844, 845 0.527760320 - -0.166036720 Hartree
29 BD*(1)C1-C2 0.010178893 - 0.361431541 Hartree
30 BD*(1)C1-C5 0.018755713 - 0.351916482 Hartree
31 BD*(1)C1-H19 0.010898840 - 0.392637062 Hartree
32 BD*(1)C1-H20 0.010003146 - 0.395245502 Hartree
33 BD*(1)C2-C3 0.010054315 - 0.364015397 Hartree
34 BD*(1)C2-H17 0.014797130 - 0.394085622 Hartree
35 BD*(1)C2-H18 0.010385446 - 0.405597324 Hartree
36 BD*(1)C3-C4 0.011637272 - 0.342859188 Hartree
37 BD*(1)C3-H15 0.010637751 - 0.399152136 Hartree
38 BD*(1)C3-H16 0.013590154 - 0.389092469 Hartree
39 BD*(1)C4-C5 0.030238027 - 0.161517919 Hartree
40 BD*(1)C4-H13 0.014983072 - 0.351445475 Hartree
41 BD*(1)C4-H14 0.009588155 - 0.389049955 Hartree
42 BD*(1)C5-C6 0.019528570 - 0.451790642 Hartree
43 BD*(1)C5-H12 0.020045127 - 0.392121819 Hartree
44 BD*(1)C6-C7 0.007956958 - 0.388300464 Hartree
45 BD*(1)C6-H11 0.019507319 - 0.390586256 Hartree
46 BD*(1)C7-H8 0.004215261 - 0.347720865 Hartree
47 BD*(1)C7-H9 0.005814476 - 0.369498978 Hartree
48 BD*(1)C7-H10 0.006653101 - 0.373089893 Hartree
49 RY(1)C1 846 0.005033096 - 0.850204499 Hartree
50 RY(2)C1 847 0.001864061 - 1.060452166 Hartree
51 RY(3)C1 848 0.000686828 - 1.242637082 Hartree
52 RY(4)C1 849 0.000475870 - 1.723998305 Hartree
53 RY(5)C1 850 0.000230714 - 1.618704262 Hartree
54 RY(6)C1 851 0.000189077 - 2.721630005 Hartree
55 RY(7)C1 852 0.000130479 - 2.084627390 Hartree
56 RY(8)C1 853 0.000110954 - 1.684017048 Hartree
57 RY(9)C1 854 0.000050591 - 2.588172270 Hartree
58 RY(10)C1 855 0.000042061 - 1.859965159 Hartree
59 RY(11)C1 856 0.000022685 - 1.932254061 Hartree
60 RY(12)C1 857 0.000016136 - 2.576045555 Hartree
61 RY(13)C1 858 0.000008716 - 2.611884763 Hartree
62 RY(14)C1 859 0.000005781 - 2.397205304 Hartree
63 RY(15)C1 860 0.000001323 - 1.368740377 Hartree
64 RY(16)C1 861 0.000001793 - 2.009122173 Hartree
65 RY(17)C1 862 0.000000074 - 4.836806037 Hartree
66 RY(18)C1 863 0.000000187 - 7.919677678 Hartree
67 RY(19)C1 864 0.000000373 - 5.486913570 Hartree
68 RY(20)C1 865 0.000000040 - 3.683604579 Hartree
69 RY(21)C1 866 0.000000026 - 7.910140134 Hartree
70 RY(22)C1 867 0.000000004 - 3.338900466 Hartree
71 RY(1)C2 868 0.003465921 - 0.839197659 Hartree
72 RY(2)C2 869 0.001274069 - 1.307491513 Hartree
73 RY(3)C2 870 0.000442702 - 1.372371445 Hartree
74 RY(4)C2 871 0.000265054 - 4.448122685 Hartree
75 RY(5)C2 872 0.000241818 - 2.418202888 Hartree
76 RY(6)C2 873 0.000157335 - 3.069378607 Hartree
77 RY(7)C2 874 0.000117115 - 1.471973568 Hartree
78 RY(8)C2 875 0.000090170 - 2.304208826 Hartree
79 RY(9)C2 876 0.000061130 - 2.567312233 Hartree
80 RY(10)C2 877 0.000030803 - 2.386112256 Hartree
81 RY(11)C2 878 0.000020457 - 1.422130069 Hartree
82 RY(12)C2 879 0.000005754 - 3.659749657 Hartree
83 RY(13)C2 880 0.000003648 - 2.006061888 Hartree
84 RY(14)C2 881 0.000001454 - 1.841616513 Hartree
85 RY(15)C2 882 0.000001551 - 2.259341758 Hartree
86 RY(16)C2 883 0.000000324 - 5.526094408 Hartree
87 RY(17)C2 884 0.000000041 - 2.704343835 Hartree
88 RY(18)C2 885 0.000000002 - 5.723211669 Hartree
89 RY(19)C2 886 0.000000198 - 1.764838842 Hartree
90 RY(20)C2 887 0.000000000 - 4.761147517 Hartree
91 RY(21)C2 888 0.000000054 - 5.443272030 Hartree
92 RY(22)C2 889 0.000000471 - 2.361948395 Hartree
93 RY(1)C3 890 0.004102548 - 0.837257723 Hartree
94 RY(2)C3 891 0.001606425 - 1.040035128 Hartree
95 RY(3)C3 892 0.000565023 - 1.441970451 Hartree
96 RY(4)C3 893 0.000323637 - 1.640645578 Hartree
97 RY(5)C3 894 0.000272552 - 2.042240245 Hartree
98 RY(6)C3 895 0.000211063 - 4.141210069 Hartree
99 RY(7)C3 896 0.000102065 - 1.350035854 Hartree
100 RY(8)C3 897 0.000074088 - 1.953423618 Hartree
101 RY(9)C3 898 0.000039734 - 2.128977136 Hartree
102 RY(10)C3 899 0.000022074 - 2.742362456 Hartree
103 RY(11)C3 900 0.000007153 - 2.785572736 Hartree
104 RY(12)C3 901 0.000005452 - 1.888784774 Hartree
105 RY(13)C3 902 0.000002627 - 0.995071740 Hartree
106 RY(14)C3 903 0.000001621 - 1.989351329 Hartree
107 RY(15)C3 904 0.000000002 - 3.454866247 Hartree
108 RY(16)C3 905 0.000000003 - 3.108460786 Hartree
109 RY(17)C3 906 0.000000509 - 9.553015693 Hartree
110 RY(18)C3 907 0.000001190 - 2.618775456 Hartree
111 RY(19)C3 908 0.000000008 - 12.531956604 Hartree
112 RY(20)C3 909 0.000000185 - 2.383208829 Hartree
113 RY(21)C3 910 0.000000036 - 3.201157421 Hartree
114 RY(22)C3 911 0.000000321 - 2.398112802 Hartree
115 RY(1)C4 912 0.003026667 - 1.015127796 Hartree
116 RY(2)C4 913 0.001872921 - 0.843432941 Hartree
117 RY(3)C4 914 0.000665912 - 1.318239091 Hartree
118 RY(4)C4 915 0.000403969 - 1.574547720 Hartree
119 RY(5)C4 916 0.000367258 - 1.118095895 Hartree
120 RY(6)C4 917 0.000283155 - 2.454296147 Hartree
121 RY(7)C4 918 0.000127476 - 4.363332290 Hartree
122 RY(8)C4 919 0.000082336 - 2.263677182 Hartree
123 RY(9)C4 920 0.000073841 - 3.228754692 Hartree
124 RY(10)C4 921 0.000057924 - 1.643929979 Hartree
125 RY(11)C4 922 0.000023630 - 2.480219924 Hartree
126 RY(12)C4 923 0.000017302 - 3.663137970 Hartree
127 RY(13)C4 924 0.000009801 - 4.179183752 Hartree
128 RY(14)C4 925 0.000008277 - 3.604666722 Hartree
129 RY(15)C4 926 0.000003304 - 4.239329151 Hartree
130 RY(16)C4 927 0.000002669 - 1.529245268 Hartree
131 RY(17)C4 928 0.000000441 - 1.964594954 Hartree
132 RY(18)C4 929 0.000000118 - 2.418979772 Hartree
133 RY(19)C4 930 0.000000008 - 5.564708822 Hartree
134 RY(20)C4 931 0.000000020 - 4.953352120 Hartree
135 RY(21)C4 932 0.000000001 - 2.698253185 Hartree
136 RY(22)C4 933 0.000000912 - 2.751057114 Hartree
137 RY(1)C5 934 0.006704204 - 0.971064449 Hartree
138 RY(2)C5 935 0.001799929 - 1.012974275 Hartree
139 RY(3)C5 936 0.001061480 - 1.323445407 Hartree
140 RY(4)C5 937 0.000814433 - 2.331932767 Hartree
141 RY(5)C5 938 0.000595974 - 2.570314849 Hartree
142 RY(6)C5 939 0.000469060 - 1.321384581 Hartree
143 RY(7)C5 940 0.000301958 - 3.807890322 Hartree
144 RY(8)C5 941 0.000152353 - 2.762840709 Hartree
145 RY(9)C5 942 0.000136336 - 3.169562238 Hartree
146 RY(10)C5 943 0.000098684 - 2.604384587 Hartree
147 RY(11)C5 944 0.000071179 - 3.083633327 Hartree
148 RY(12)C5 945 0.000049480 - 2.339239007 Hartree
149 RY(13)C5 946 0.000044376 - 1.634583593 Hartree
150 RY(14)C5 947 0.000019713 - 2.719242384 Hartree
151 RY(15)C5 948 0.000006925 - 3.710679624 Hartree
152 RY(16)C5 949 0.000000562 - 3.993076672 Hartree
153 RY(17)C5 950 0.000000003 - 10.199581629 Hartree
154 RY(18)C5 951 0.000000490 - 2.011074003 Hartree
155 RY(19)C5 952 0.000000089 - 2.020949390 Hartree
156 RY(20)C5 953 0.000000032 - 4.705139968 Hartree
157 RY(21)C5 954 0.000000528 - 2.327829689 Hartree
158 RY(22)C5 955 0.000001209 - 2.066554119 Hartree
159 RY(1)C6 956 0.004792320 - 0.934297626 Hartree
160 RY(2)C6 957 0.001560554 - 0.852232819 Hartree
161 RY(3)C6 958 0.001026212 - 1.416686749 Hartree
162 RY(4)C6 959 0.000623210 - 1.854450008 Hartree
163 RY(5)C6 960 0.000433245 - 1.810711509 Hartree
164 RY(6)C6 961 0.000339207 - 2.396056959 Hartree
165 RY(7)C6 962 0.000171706 - 1.446314493 Hartree
166 RY(8)C6 963 0.000156893 - 1.793665387 Hartree
167 RY(9)C6 964 0.000080474 - 1.662860045 Hartree
168 RY(10)C6 965 0.000061386 - 2.198720358 Hartree
169 RY(11)C6 966 0.000038728 - 1.702104917 Hartree
170 RY(12)C6 967 0.000015203 - 2.289707155 Hartree
171 RY(13)C6 968 0.000008755 - 1.888745005 Hartree
172 RY(14)C6 969 0.000004449 - 2.491688850 Hartree
173 RY(15)C6 970 0.000002964 - 2.475240819 Hartree
174 RY(16)C6 971 0.000000108 - 6.588953660 Hartree
175 RY(17)C6 972 0.000000824 - 5.553721213 Hartree
176 RY(18)C6 973 0.000001122 - 2.169901427 Hartree
177 RY(19)C6 974 0.000000004 - 12.267518516 Hartree
178 RY(20)C6 975 0.000000118 - 3.567260831 Hartree
179 RY(21)C6 976 0.000000003 - 3.985309001 Hartree
180 RY(22)C6 977 0.000000033 - 3.345665274 Hartree
181 RY(1)C7 978 0.004022596 - 0.747725073 Hartree
182 RY(2)C7 979 0.001153251 - 0.777424820 Hartree
183 RY(3)C7 980 0.000442026 - 2.464522787 Hartree
184 RY(4)C7 981 0.000161606 - 1.485173084 Hartree
185 RY(5)C7 982 0.000062953 - 3.907913032 Hartree
186 RY(6)C7 983 0.000036581 - 1.921253216 Hartree
187 RY(7)C7 984 0.000027861 - 2.248992949 Hartree
188 RY(8)C7 985 0.000011593 - 3.429063030 Hartree
189 RY(9)C7 986 0.000006913 - 1.507278905 Hartree
190 RY(10)C7 987 0.000002946 - 2.864502519 Hartree
191 RY(11)C7 988 0.000001662 - 1.063241185 Hartree
192 RY(12)C7 989 0.000002354 - 2.503709252 Hartree
193 RY(13)C7 990 0.000000425 - 4.033125324 Hartree
194 RY(14)C7 991 0.000000006 - 2.394878223 Hartree
195 RY(15)C7 992 0.000000311 - 2.415634491 Hartree
196 RY(16)C7 993 0.000000219 - 6.522527186 Hartree
197 RY(17)C7 994 0.000001163 - 2.009686809 Hartree
198 RY(18)C7 995 0.000000000 - 3.631132363 Hartree
199 RY(19)C7 996 0.000000139 - 5.279628320 Hartree
200 RY(20)C7 997 0.000000019 - 2.768934005 Hartree
201 RY(21)C7 998 0.000000010 - 2.920769017 Hartree
202 RY(22)C7 999 0.000000001 - 3.497971755 Hartree
203 RY(1)H8 1000 0.000563302 - 0.841396612 Hartree
204 RY(2)H8 1001 0.000110960 - 2.104683174 Hartree
205 RY(3)H8 1002 0.000041250 - 1.862018067 Hartree
206 RY(4)H8 1003 0.000014087 - 2.054566264 Hartree
207 RY(5)H8 1004 0.000008616 - 2.168609287 Hartree
208 RY(1)H9 1005 0.000671274 - 0.614398986 Hartree
209 RY(2)H9 1006 0.000092732 - 2.360463087 Hartree
210 RY(3)H9 1007 0.000043275 - 1.999621191 Hartree
211 RY(4)H9 1008 0.000018572 - 2.038928159 Hartree
212 RY(5)H9 1009 0.000012298 - 2.092463176 Hartree
213 RY(1)H10 1010 0.000791978 - 0.663465154 Hartree
214 RY(2)H10 1011 0.000096332 - 2.455348974 Hartree
215 RY(3)H10 1012 0.000037956 - 1.948341211 Hartree
216 RY(4)H10 1013 0.000019535 - 2.027943237 Hartree
217 RY(5)H10 1014 0.000006763 - 1.993900357 Hartree
218 RY(1)H11 1015 0.000649102 - 0.697487319 Hartree
219 RY(2)H11 1016 0.000222368 - 2.564782833 Hartree
220 RY(3)H11 1017 0.000093240 - 2.060508339 Hartree
221 RY(4)H11 1018 0.000041811 - 1.878355641 Hartree
222 RY(5)H11 1019 0.000015297 - 2.010683480 Hartree
223 RY(1)H12 1020 0.000730300 - 0.678459018 Hartree
224 RY(2)H12 1021 0.000186073 - 2.713929948 Hartree
225 RY(3)H12 1022 0.000092489 - 2.070002068 Hartree
226 RY(4)H12 1023 0.000069989 - 1.952421373 Hartree
227 RY(5)H12 1024 0.000028987 - 2.098117644 Hartree
228 RY(1)H13 1025 0.000551551 - 0.702007597 Hartree
229 RY(2)H13 1026 0.000111344 - 1.950860713 Hartree
230 RY(3)H13 1027 0.000082335 - 2.288853024 Hartree
231 RY(4)H13 1028 0.000035866 - 2.117717930 Hartree
232 RY(5)H13 1029 0.000019594 - 2.220207307 Hartree
233 RY(1)H14 1030 0.000382518 - 0.569329280 Hartree
234 RY(2)H14 1031 0.000120381 - 2.370595721 Hartree
235 RY(3)H14 1032 0.000088095 - 2.216490058 Hartree
236 RY(4)H14 1033 0.000048184 - 2.109523471 Hartree
237 RY(5)H14 1034 0.000013203 - 2.090100852 Hartree
238 RY(1)H15 1035 0.000851744 - 0.532305759 Hartree
239 RY(2)H15 1036 0.000100724 - 2.038866401 Hartree
240 RY(3)H15 1037 0.000076740 - 2.337433135 Hartree
241 RY(4)H15 1038 0.000024510 - 2.332116524 Hartree
242 RY(5)H15 1039 0.000017497 - 2.185244734 Hartree
243 RY(1)H16 1040 0.001113542 - 0.602828822 Hartree
244 RY(2)H16 1041 0.000104509 - 1.980666779 Hartree
245 RY(3)H16 1042 0.000080279 - 2.335684142 Hartree
246 RY(4)H16 1043 0.000026935 - 2.345829861 Hartree
247 RY(5)H16 1044 0.000020637 - 2.170703807 Hartree
248 RY(1)H17 1045 0.001124241 - 0.560364079 Hartree
249 RY(2)H17 1046 0.000096145 - 2.038129810 Hartree
250 RY(3)H17 1047 0.000081479 - 2.121000569 Hartree
251 RY(4)H17 1048 0.000030591 - 2.644250612 Hartree
252 RY(5)H17 1049 0.000019378 - 2.128194017 Hartree
253 RY(1)H18 1050 0.000897222 - 0.499309179 Hartree
254 RY(2)H18 1051 0.000101261 - 2.014106265 Hartree
255 RY(3)H18 1052 0.000089792 - 2.448649675 Hartree
256 RY(4)H18 1053 0.000026400 - 2.343866871 Hartree
257 RY(5)H18 1054 0.000019375 - 2.162629366 Hartree
258 RY(1)H19 1055 0.000848501 - 0.636010592 Hartree
259 RY(2)H19 1056 0.000115346 - 2.055030340 Hartree
260 RY(3)H19 1057 0.000078905 - 2.169246150 Hartree
261 RY(4)H19 1058 0.000025648 - 2.292479777 Hartree
262 RY(5)H19 1059 0.000023236 - 2.382317346 Hartree
263 RY(1)H20 1060 0.000733185 - 0.526786981 Hartree
264 RY(2)H20 1061 0.000118263 - 2.106018598 Hartree
265 RY(3)H20 1062 0.000068756 - 2.328491419 Hartree
266 RY(4)H20 1063 0.000034985 - 2.389944985 Hartree
267 RY(5)H20 1064 0.000018121 - 2.166294808 Hartree

Quote

E PUR SI MUOVE -- GALILEO GALILEI