WebMO Job Summary

672901: C5H11(+1) UW-Bootcamp tert-butyl cation, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry C5H11(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -196.929603446 Hartree
Dipole Moment 1.6495 Debye
Server batch (686238)
CPU time 287.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 7.8736044 0.26263517276
b 3.5020495 0.11681579728
c 2.5745564 0.08587795761

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -10.48654 Ha
2 - 2 - -10.38721 Ha
3 - 2 - -10.37988 Ha
4 - 2 - -10.37917 Ha
5 - 2 - -10.33502 Ha
6 - 2 - -1.06498 Ha
7 - 2 - -0.95262 Ha
8 - 2 - -0.92627 Ha
9 - 2 - -0.84382 Ha
10 - 2 - -0.74514 Ha
11 - 2 - -0.68329 Ha
12 - 2 - -0.67762 Ha
13 - 2 - -0.65661 Ha
14 - 2 - -0.61864 Ha
15 - 2 - -0.60204 Ha
16 - 2 - -0.59459 Ha
17 - 2 - -0.58712 Ha
18 - 2 - -0.55989 Ha
19 - 2 - -0.54343 Ha
20 - 2 - -0.54138 Ha
21 - 0 - -0.31299 Ha
22 - 0 - -0.15825 Ha
23 - 0 - -0.12154 Ha
24 - 0 - -0.11656 Ha
25 - 0 - -0.10974 Ha
26 - 0 - -0.09578 Ha
27 - 0 - -0.09079 Ha
28 - 0 - -0.08397 Ha
29 - 0 - -0.08155 Ha
30 - 0 - -0.07783 Ha
31 - 0 - -0.05999 Ha
32 - 0 - -0.04873 Ha
33 - 0 - -0.04406 Ha
34 - 0 - -0.04019 Ha
35 - 0 - -0.03824 Ha
36 - 0 - -0.02679 Ha
37 - 0 - -0.01197 Ha
38 - 0 - -0.00877 Ha
39 - 0 - 4e-05 Ha
40 - 0 - 0.00495 Ha
41 - 0 - 0.01079 Ha
42 - 0 - 0.02681 Ha
43 - 0 - 0.03086 Ha
44 - 0 - 0.05018 Ha
45 - 0 - 0.05553 Ha
46 - 0 - 0.06282 Ha
47 - 0 - 0.06624 Ha
48 - 0 - 0.07023 Ha
49 - 0 - 0.08319 Ha
50 - 0 - 0.08774 Ha
51 - 0 - 0.09409 Ha
52 - 0 - 0.11243 Ha
53 - 0 - 0.12152 Ha
54 - 0 - 0.1359 Ha
55 - 0 - 0.14647 Ha
56 - 0 - 0.16334 Ha
57 - 0 - 0.22625 Ha
58 - 0 - 0.2295 Ha
59 - 0 - 0.24493 Ha
60 - 0 - 0.2574 Ha
61 - 0 - 0.27773 Ha
62 - 0 - 0.29218 Ha
63 - 0 - 0.30935 Ha
64 - 0 - 0.31641 Ha
65 - 0 - 0.32861 Ha
66 - 0 - 0.34528 Ha
67 - 0 - 0.34947 Ha
68 - 0 - 0.36061 Ha
69 - 0 - 0.36887 Ha
70 - 0 - 0.37688 Ha
71 - 0 - 0.39323 Ha
72 - 0 - 0.40068 Ha
73 - 0 - 0.41231 Ha
74 - 0 - 0.43293 Ha
75 - 0 - 0.44561 Ha
76 - 0 - 0.4587 Ha
77 - 0 - 0.46012 Ha
78 - 0 - 0.46537 Ha
79 - 0 - 0.47366 Ha
80 - 0 - 0.49322 Ha
81 - 0 - 0.50642 Ha
82 - 0 - 0.53703 Ha
83 - 0 - 0.54234 Ha
84 - 0 - 0.55013 Ha
85 - 0 - 0.57145 Ha
86 - 0 - 0.62195 Ha
87 - 0 - 0.66441 Ha
88 - 0 - 0.67328 Ha
89 - 0 - 0.69404 Ha
90 - 0 - 0.73164 Ha
91 - 0 - 0.76796 Ha
92 - 0 - 0.7769 Ha
93 - 0 - 0.79315 Ha
94 - 0 - 0.80922 Ha
95 - 0 - 0.8398 Ha
96 - 0 - 0.87489 Ha
97 - 0 - 0.93499 Ha
98 - 0 - 0.95093 Ha
99 - 0 - 0.96468 Ha
100 - 0 - 0.97616 Ha
101 - 0 - 1.00251 Ha
102 - 0 - 1.02977 Ha
103 - 0 - 1.05866 Ha
104 - 0 - 1.08819 Ha
105 - 0 - 1.10666 Ha
106 - 0 - 1.12667 Ha
107 - 0 - 1.12748 Ha
108 - 0 - 1.14186 Ha
109 - 0 - 1.19172 Ha
110 - 0 - 1.26023 Ha
111 - 0 - 1.27461 Ha
112 - 0 - 1.29069 Ha
113 - 0 - 1.3158 Ha
114 - 0 - 1.36136 Ha
115 - 0 - 1.44998 Ha
116 - 0 - 1.48674 Ha
117 - 0 - 1.52295 Ha
118 - 0 - 1.54955 Ha
119 - 0 - 1.56626 Ha
120 - 0 - 1.61581 Ha
121 - 0 - 1.64412 Ha
122 - 0 - 1.69983 Ha
123 - 0 - 1.72486 Ha
124 - 0 - 1.75621 Ha
125 - 0 - 1.81993 Ha
126 - 0 - 1.85195 Ha
127 - 0 - 1.86909 Ha
128 - 0 - 1.93745 Ha
129 - 0 - 1.95069 Ha
130 - 0 - 1.98628 Ha
131 - 0 - 1.99095 Ha
132 - 0 - 2.0352 Ha
133 - 0 - 2.04846 Ha
134 - 0 - 2.07079 Ha
135 - 0 - 2.10314 Ha
136 - 0 - 2.12138 Ha
137 - 0 - 2.13741 Ha
138 - 0 - 2.15382 Ha
139 - 0 - 2.18619 Ha
140 - 0 - 2.19412 Ha
141 - 0 - 2.20417 Ha
142 - 0 - 2.2401 Ha
143 - 0 - 2.26651 Ha
144 - 0 - 2.28328 Ha
145 - 0 - 2.34137 Ha
146 - 0 - 2.41345 Ha
147 - 0 - 2.46003 Ha
148 - 0 - 2.47065 Ha
149 - 0 - 2.49896 Ha
150 - 0 - 2.53705 Ha
151 - 0 - 2.54951 Ha
152 - 0 - 2.58638 Ha
153 - 0 - 2.60489 Ha
154 - 0 - 2.61502 Ha
155 - 0 - 2.65731 Ha
156 - 0 - 2.70494 Ha
157 - 0 - 2.73679 Ha
158 - 0 - 2.80647 Ha
159 - 0 - 2.89201 Ha
160 - 0 - 2.92558 Ha
161 - 0 - 2.93319 Ha
162 - 0 - 2.98491 Ha
163 - 0 - 3.03727 Ha
164 - 0 - 3.08147 Ha
165 - 0 - 3.08564 Ha
166 - 0 - 3.1207 Ha
167 - 0 - 3.13376 Ha
168 - 0 - 3.18307 Ha
169 - 0 - 3.19828 Ha
170 - 0 - 3.22352 Ha
171 - 0 - 3.24768 Ha
172 - 0 - 3.25084 Ha
173 - 0 - 3.31361 Ha
174 - 0 - 3.31932 Ha
175 - 0 - 3.33861 Ha
176 - 0 - 3.36932 Ha
177 - 0 - 3.38906 Ha
178 - 0 - 3.40406 Ha
179 - 0 - 3.43175 Ha
180 - 0 - 3.44509 Ha
181 - 0 - 3.46567 Ha
182 - 0 - 3.52755 Ha
183 - 0 - 3.64003 Ha
184 - 0 - 3.69209 Ha
185 - 0 - 3.71699 Ha
186 - 0 - 3.85049 Ha
187 - 0 - 3.96546 Ha
188 - 0 - 3.9826 Ha
189 - 0 - 3.98716 Ha
190 - 0 - 4.05837 Ha
191 - 0 - 4.07354 Ha
192 - 0 - 4.08964 Ha
193 - 0 - 4.12156 Ha
194 - 0 - 4.27084 Ha
195 - 0 - 4.48974 Ha
196 - 0 - 4.54627 Ha
197 - 0 - 23.48678 Ha
198 - 0 - 23.71891 Ha
199 - 0 - 23.78247 Ha
200 - 0 - 23.88796 Ha
201 - 0 - 23.94597 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.69633  
2 C 0.53196  
3 C -0.68493  
4 H 0.24865  
5 H 0.29758  
6 H 0.28646  
7 C -0.51468  
8 C -0.58959  
9 H 0.24384  
10 H 0.21946  
11 H 0.22114  
12 H 0.29023  
13 H 0.30238  
14 H 0.29489  
15 H 0.29789  
16 H 0.25104  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1S) 1.999121070 - -10.230120463 Hartree
2 C1 Val(2S) 1.099737660 - -0.474042796 Hartree
3 C1 Ryd(4S) 0.000982664 - 0.831467847 Hartree
4 C1 Ryd(3S) 0.000140081 - 0.515410787 Hartree
5 C1 Ryd(5S) 0.000002182 - 22.988007958 Hartree
6 C1 Val(2p) 1.261206526 - -0.317809826 Hartree
7 C1 Ryd(4p) 0.005015701 - 0.512483895 Hartree
8 C1 Ryd(3p) 0.000213973 - 0.186851745 Hartree
9 C1 Ryd(5p) 0.000026866 - 3.072338179 Hartree
10 C1 Val(2p) 1.100998466 - -0.321859416 Hartree
11 C1 Ryd(4p) 0.001899176 - 0.395369153 Hartree
12 C1 Ryd(3p) 0.000319036 - 0.191099230 Hartree
13 C1 Ryd(5p) 0.000064425 - 2.888521761 Hartree
14 C1 Val(2p) 1.218164533 - -0.328287014 Hartree
15 C1 Ryd(4p) 0.000359842 - 0.331037254 Hartree
16 C1 Ryd(3p) 0.000057138 - 0.121655586 Hartree
17 C1 Ryd(5p) 0.000021881 - 2.912885764 Hartree
18 C1 Ryd(3d) 0.000397948 - 1.259506153 Hartree
19 C1 Ryd(4d) 0.000230908 - 3.069446858 Hartree
20 C1 Ryd(3d) 0.002443824 - 1.268440429 Hartree
21 C1 Ryd(4d) 0.000021040 - 3.028821784 Hartree
22 C1 Ryd(3d) 0.000045563 - 1.094605204 Hartree
23 C1 Ryd(4d) 0.000128779 - 2.834024168 Hartree
24 C1 Ryd(3d) 0.002894005 - 1.467305112 Hartree
25 C1 Ryd(4d) 0.000030044 - 3.146349313 Hartree
26 C1 Ryd(3d) 0.001768564 - 1.328770454 Hartree
27 C1 Ryd(4d) 0.000034975 - 3.074231237 Hartree
28 C2 Cor(1S) 1.999208780 - -10.344442347 Hartree
29 C2 Val(2S) 0.967610194 - -0.457415658 Hartree
30 C2 Ryd(4S) 0.000564922 - 1.281050885 Hartree
31 C2 Ryd(3S) 0.000184250 - 0.992929185 Hartree
32 C2 Ryd(5S) 0.000002787 - 21.589660222 Hartree
33 C2 Val(2p) 1.019873161 - -0.287590910 Hartree
34 C2 Ryd(3p) 0.003927396 - 0.516228941 Hartree
35 C2 Ryd(4p) 0.000586469 - 0.758237688 Hartree
36 C2 Ryd(5p) 0.000034439 - 2.767147204 Hartree
37 C2 Val(2p) 1.017418547 - -0.287825832 Hartree
38 C2 Ryd(3p) 0.004491695 - 0.550746536 Hartree
39 C2 Ryd(4p) 0.000615832 - 0.696399260 Hartree
40 C2 Ryd(5p) 0.000008176 - 2.848045053 Hartree
41 C2 Val(2p) 0.448439038 - -0.338106066 Hartree
42 C2 Ryd(3p) 0.000088494 - 0.307051375 Hartree
43 C2 Ryd(4p) 0.000383043 - 0.632306891 Hartree
44 C2 Ryd(5p) 0.000014114 - 2.201541323 Hartree
45 C2 Ryd(4d) 0.000796232 - 2.573865359 Hartree
46 C2 Ryd(3d) 0.000551111 - 2.333320134 Hartree
47 C2 Ryd(4d) 0.000334353 - 2.493590124 Hartree
48 C2 Ryd(3d) 0.000032924 - 1.704670945 Hartree
49 C2 Ryd(4d) 0.000350329 - 2.483236895 Hartree
50 C2 Ryd(3d) 0.000099239 - 1.701423304 Hartree
51 C2 Ryd(4d) 0.000746626 - 2.578282210 Hartree
52 C2 Ryd(3d) 0.000814085 - 2.372650723 Hartree
53 C2 Ryd(4d) 0.000356545 - 2.587323391 Hartree
54 C2 Ryd(3d) 0.000507525 - 1.752532917 Hartree
55 C3 Cor(1S) 1.999132229 - -10.229873607 Hartree
56 C3 Val(2S) 1.100524872 - -0.473857598 Hartree
57 C3 Ryd(4S) 0.000967861 - 0.798075498 Hartree
58 C3 Ryd(3S) 0.000088270 - 0.482744686 Hartree
59 C3 Ryd(5S) 0.000001869 - 23.084065324 Hartree
60 C3 Val(2p) 1.123338910 - -0.319899890 Hartree
61 C3 Ryd(4p) 0.002598259 - 0.384070640 Hartree
62 C3 Ryd(3p) 0.000245799 - 0.129824889 Hartree
63 C3 Ryd(5p) 0.000063747 - 2.970364947 Hartree
64 C3 Val(2p) 1.226765241 - -0.316963010 Hartree
65 C3 Ryd(4p) 0.005038848 - 0.446012384 Hartree
66 C3 Ryd(3p) 0.000242545 - 0.130369985 Hartree
67 C3 Ryd(5p) 0.000043421 - 3.127857237 Hartree
68 C3 Val(2p) 1.217784260 - -0.326754068 Hartree
69 C3 Ryd(4p) 0.000336738 - 0.334257077 Hartree
70 C3 Ryd(3p) 0.000060027 - 0.091950109 Hartree
71 C3 Ryd(5p) 0.000021511 - 2.953363310 Hartree
72 C3 Ryd(3d) 0.001876420 - 1.383108998 Hartree
73 C3 Ryd(4d) 0.000076411 - 3.062077618 Hartree
74 C3 Ryd(3d) 0.000542019 - 1.269379048 Hartree
75 C3 Ryd(4d) 0.000070536 - 2.956327635 Hartree
76 C3 Ryd(3d) 0.001810631 - 1.131722457 Hartree
77 C3 Ryd(4d) 0.000049223 - 2.834233989 Hartree
78 C3 Ryd(3d) 0.001292701 - 1.403246055 Hartree
79 C3 Ryd(4d) 0.000203744 - 3.115371405 Hartree
80 C3 Ryd(3d) 0.001720890 - 1.361594596 Hartree
81 C3 Ryd(4d) 0.000035060 - 3.059238130 Hartree
82 H4 Val(1S) 0.749933668 - -0.146920389 Hartree
83 H4 Ryd(2S) 0.000867152 - 0.676496649 Hartree
84 H4 Ryd(3S) 0.000089367 - 1.747839571 Hartree
85 H4 Ryd(2p) 0.000085402 - 1.953051931 Hartree
86 H4 Ryd(2p) 0.000258412 - 2.658790843 Hartree
87 H4 Ryd(2p) 0.000113623 - 1.762933102 Hartree
88 H5 Val(1S) 0.700946248 - -0.163064468 Hartree
89 H5 Ryd(2S) 0.000913144 - 0.749290913 Hartree
90 H5 Ryd(3S) 0.000075285 - 1.704073344 Hartree
91 H5 Ryd(2p) 0.000167903 - 1.993794807 Hartree
92 H5 Ryd(2p) 0.000112409 - 1.825418551 Hartree
93 H5 Ryd(2p) 0.000200131 - 2.375082957 Hartree
94 H6 Val(1S) 0.712029071 - -0.157656682 Hartree
95 H6 Ryd(2S) 0.000956301 - 0.742382072 Hartree
96 H6 Ryd(3S) 0.000080178 - 1.707031031 Hartree
97 H6 Ryd(2p) 0.000186175 - 2.137160228 Hartree
98 H6 Ryd(2p) 0.000118465 - 1.898891324 Hartree
99 H6 Ryd(2p) 0.000165776 - 2.207789059 Hartree
100 C7 Cor(1S) 1.999041106 - -10.240015414 Hartree
101 C7 Val(2S) 1.036977962 - -0.451780783 Hartree
102 C7 Ryd(3S) 0.001663172 - 0.847681454 Hartree
103 C7 Ryd(4S) 0.000274619 - 1.005899935 Hartree
104 C7 Ryd(5S) 0.000003580 - 22.599198013 Hartree
105 C7 Val(2p) 1.087307346 - -0.310196008 Hartree
106 C7 Ryd(4p) 0.003023174 - 0.542603432 Hartree
107 C7 Ryd(3p) 0.000495309 - 0.475294348 Hartree
108 C7 Ryd(5p) 0.000165219 - 2.885138721 Hartree
109 C7 Val(2p) 1.169548495 - -0.317191246 Hartree
110 C7 Ryd(4p) 0.003405316 - 0.373891364 Hartree
111 C7 Ryd(3p) 0.000332540 - 0.312102654 Hartree
112 C7 Ryd(5p) 0.000083582 - 2.952546993 Hartree
113 C7 Val(2p) 1.203816006 - -0.320702936 Hartree
114 C7 Ryd(4p) 0.000997375 - 0.420168019 Hartree
115 C7 Ryd(3p) 0.000167507 - 0.228607443 Hartree
116 C7 Ryd(5p) 0.000032772 - 2.911451739 Hartree
117 C7 Ryd(3d) 0.002008236 - 1.572621288 Hartree
118 C7 Ryd(4d) 0.000128059 - 3.255520253 Hartree
119 C7 Ryd(3d) 0.001027124 - 1.147515973 Hartree
120 C7 Ryd(4d) 0.000137269 - 2.813563315 Hartree
121 C7 Ryd(3d) 0.001460566 - 1.364062200 Hartree
122 C7 Ryd(4d) 0.000051373 - 3.148462063 Hartree
123 C7 Ryd(3d) 0.000602197 - 1.384266249 Hartree
124 C7 Ryd(4d) 0.000384622 - 3.204821404 Hartree
125 C7 Ryd(3d) 0.001509444 - 1.373910020 Hartree
126 C7 Ryd(4d) 0.000035334 - 3.068896366 Hartree
127 C8 Cor(1S) 1.999356358 - -10.194234596 Hartree
128 C8 Val(2S) 1.088257798 - -0.421826332 Hartree
129 C8 Ryd(4S) 0.000629720 - 0.775188068 Hartree
130 C8 Ryd(3S) 0.000185229 - 0.584301875 Hartree
131 C8 Ryd(5S) 0.000000939 - 22.996444826 Hartree
132 C8 Val(2p) 1.076814941 - -0.258805154 Hartree
133 C8 Ryd(4p) 0.002417390 - 0.445877301 Hartree
134 C8 Ryd(3p) 0.000370307 - 0.119875826 Hartree
135 C8 Ryd(5p) 0.000089227 - 3.009441494 Hartree
136 C8 Val(2p) 1.192095576 - -0.264303480 Hartree
137 C8 Ryd(4p) 0.002014536 - 0.439174778 Hartree
138 C8 Ryd(3p) 0.000167111 - 0.112745416 Hartree
139 C8 Ryd(5p) 0.000058076 - 3.105282462 Hartree
140 C8 Val(2p) 1.220610224 - -0.265254894 Hartree
141 C8 Ryd(4p) 0.000985319 - 0.408979634 Hartree
142 C8 Ryd(3p) 0.000075104 - 0.092306956 Hartree
143 C8 Ryd(5p) 0.000013422 - 3.027260075 Hartree
144 C8 Ryd(3d) 0.001229605 - 1.638398042 Hartree
145 C8 Ryd(4d) 0.000044341 - 3.005555462 Hartree
146 C8 Ryd(3d) 0.000065111 - 1.349215768 Hartree
147 C8 Ryd(4d) 0.000152963 - 2.601805662 Hartree
148 C8 Ryd(3d) 0.001785949 - 1.581940872 Hartree
149 C8 Ryd(4d) 0.000029109 - 2.954457317 Hartree
150 C8 Ryd(3d) 0.000464430 - 1.456918526 Hartree
151 C8 Ryd(4d) 0.000083195 - 2.756121681 Hartree
152 C8 Ryd(3d) 0.001558949 - 1.552282564 Hartree
153 C8 Ryd(4d) 0.000031987 - 2.901143201 Hartree
154 H9 Val(1S) 0.755373816 - -0.106024107 Hartree
155 H9 Ryd(2S) 0.000245602 - 0.844855605 Hartree
156 H9 Ryd(3S) 0.000084727 - 1.655286874 Hartree
157 H9 Ryd(2p) 0.000197473 - 2.375333328 Hartree
158 H9 Ryd(2p) 0.000136558 - 2.225809368 Hartree
159 H9 Ryd(2p) 0.000121300 - 1.800531994 Hartree
160 H10 Val(1S) 0.779391014 - -0.124580252 Hartree
161 H10 Ryd(2S) 0.000542183 - 0.586298345 Hartree
162 H10 Ryd(3S) 0.000094259 - 1.929219160 Hartree
163 H10 Ryd(2p) 0.000154677 - 1.937755297 Hartree
164 H10 Ryd(2p) 0.000168065 - 2.161933755 Hartree
165 H10 Ryd(2p) 0.000190326 - 2.292439957 Hartree
166 H11 Val(1S) 0.777714369 - -0.124085697 Hartree
167 H11 Ryd(2S) 0.000549976 - 0.609619045 Hartree
168 H11 Ryd(3S) 0.000092455 - 1.914814081 Hartree
169 H11 Ryd(2p) 0.000143474 - 1.933145617 Hartree
170 H11 Ryd(2p) 0.000145614 - 2.025809716 Hartree
171 H11 Ryd(2p) 0.000212705 - 2.437002916 Hartree
172 H12 Val(1S) 0.708075122 - -0.158234416 Hartree
173 H12 Ryd(2S) 0.001061366 - 0.762236016 Hartree
174 H12 Ryd(3S) 0.000102581 - 1.765361023 Hartree
175 H12 Ryd(2p) 0.000121574 - 1.989870675 Hartree
176 H12 Ryd(2p) 0.000246093 - 2.275998266 Hartree
177 H12 Ryd(2p) 0.000167051 - 2.259900286 Hartree
178 H13 Val(1S) 0.695885957 - -0.165436300 Hartree
179 H13 Ryd(2S) 0.001082475 - 0.764269241 Hartree
180 H13 Ryd(3S) 0.000093779 - 1.760686973 Hartree
181 H13 Ryd(2p) 0.000134780 - 1.969680140 Hartree
182 H13 Ryd(2p) 0.000221244 - 2.121727456 Hartree
183 H13 Ryd(2p) 0.000203082 - 2.392963352 Hartree
184 H14 Val(1S) 0.703653544 - -0.159443140 Hartree
185 H14 Ryd(2S) 0.000896311 - 0.635131429 Hartree
186 H14 Ryd(3S) 0.000068642 - 1.840904926 Hartree
187 H14 Ryd(2p) 0.000164669 - 2.022643894 Hartree
188 H14 Ryd(2p) 0.000139710 - 1.974562334 Hartree
189 H14 Ryd(2p) 0.000185160 - 2.275727809 Hartree
190 H15 Val(1S) 0.700657623 - -0.161401051 Hartree
191 H15 Ryd(2S) 0.000897873 - 0.637489301 Hartree
192 H15 Ryd(3S) 0.000070656 - 1.847959399 Hartree
193 H15 Ryd(2p) 0.000159362 - 1.974489930 Hartree
194 H15 Ryd(2p) 0.000134917 - 1.976083656 Hartree
195 H15 Ryd(2p) 0.000193542 - 2.336670446 Hartree
196 H16 Val(1S) 0.747526744 - -0.144452048 Hartree
197 H16 Ryd(2S) 0.000894782 - 0.799724539 Hartree
198 H16 Ryd(3S) 0.000087659 - 1.648071240 Hartree
199 H16 Ryd(2p) 0.000206481 - 2.504587494 Hartree
200 H16 Ryd(2p) 0.000132210 - 2.147362424 Hartree
201 H16 Ryd(2p) 0.000112274 - 1.769354231 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 BD(1)C1(C2) 1s(31.15%)p2.20(68.62%)d0.01(0.23%) 1.000972481 - -0.334208889 Hartree
2 BD(1)C2(C1) 2s(32.94%)p2.03(67.01%)d0.00(0.05%) 1.002450412 - -0.344903041 Hartree
3 BD(1)C1(H14) 1s(21.82%)p3.58(78.04%)d0.01(0.14%) 1.223627485 - -0.364620490 Hartree
4 BD(1)H14(C1) 14s(99.97%)p0.00(0.03%) 0.703855504 - -0.157700303 Hartree
5 BD(1)C1(H15) 1s(21.55%)p3.63(78.31%)d0.01(0.15%) 1.221041546 - -0.364825361 Hartree
6 BD(1)H15(C1) 15s(99.97%)p0.00(0.03%) 0.700854678 - -0.159750087 Hartree
7 BD(1)C1(H16) 1s(25.48%)p2.92(74.42%)d0.00(0.10%) 1.244888939 - -0.360258566 Hartree
8 BD(1)H16(C1) 16s(99.98%)p0.00(0.02%) 0.747708758 - -0.142666239 Hartree
9 BD(1)C2(C3) 2s(33.02%)p2.03(66.92%)d0.00(0.05%) 1.005880136 - -0.345965329 Hartree
10 BD(1)C3(C2) 3s(31.20%)p2.20(68.58%)d0.01(0.22%) 0.993937363 - -0.332137257 Hartree
11 BD(1)C2(C7) 2s(33.99%)p1.94(65.96%)d0.00(0.05%) 0.998162032 - -0.330883724 Hartree
12 BD(1)C7(C2) 7s(29.72%)p2.36(70.09%)d0.01(0.19%) 1.011150231 - -0.333340835 Hartree
13 BD(1)C3(H4) 3s(25.34%)p2.94(74.56%)d0.00(0.10%) 1.241899798 - -0.360443165 Hartree
14 BD(1)H4(C3) 4s(99.98%)p0.00(0.02%) 0.750122795 - -0.145157902 Hartree
15 BD(1)C3(H5) 3s(21.27%)p3.69(78.58%)d0.01(0.15%) 1.216993391 - -0.363632185 Hartree
16 BD(1)H5(C3) 5s(99.97%)p0.00(0.03%) 0.701146615 - -0.161497710 Hartree
17 BD(1)C3(H6) 3s(22.21%)p3.50(77.65%)d0.01(0.13%) 1.225896336 - -0.363026969 Hartree
18 BD(1)H6(C3) 6s(99.97%)p0.00(0.03%) 0.712228257 - -0.155946314 Hartree
19 BD(1)C7(C8) 7s(31.08%)p2.22(68.87%)d0.00(0.05%) 1.067435844 - -0.336403616 Hartree
20 BD(1)C8(C7) 8s(28.23%)p2.54(71.66%)d0.00(0.10%) 0.929032368 - -0.272130873 Hartree
21 BD(1)C7(H12) 7s(20.20%)p3.94(79.66%)d0.01(0.14%) 1.219963094 - -0.356654187 Hartree
22 BD(1)H12(C7) 12s(99.97%)p0.00(0.03%) 0.708302645 - -0.156041971 Hartree
23 BD(1)C7(H13) 7s(19.07%)p4.24(80.78%)d0.01(0.15%) 1.208258892 - -0.357561657 Hartree
24 BD(1)H13(C7) 13s(99.97%)p0.00(0.03%) 0.696117874 - -0.163336652 Hartree
25 BD(1)C8(H9) 8s(23.87%)p3.19(76.03%)d0.00(0.10%) 1.232411425 - -0.305050545 Hartree
26 BD(1)H9(C8) 9s(99.98%)p0.00(0.02%) 0.755568162 - -0.104875991 Hartree
27 BD(1)C8(H10) 8s(23.98%)p3.17(75.91%)d0.00(0.11%) 1.211649136 - -0.308744988 Hartree
28 BD(1)H10(C8) 10s(99.97%)p0.00(0.03%) 0.779613536 - -0.123131563 Hartree
29 BD(1)C8(H11) 8s(23.91%)p3.18(75.98%)d0.00(0.11%) 1.212362481 - -0.308990822 Hartree
30 BD(1)H11(C8) 11s(99.97%)p0.00(0.03%) 0.777928152 - -0.122619116 Hartree
31 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999119116 - -10.230388205 Hartree
32 CR(1)C2 s(100.00%) 1.999208877 - -10.344415042 Hartree
33 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999130033 - -10.230097331 Hartree
34 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999037530 - -10.240342561 Hartree
35 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999354228 - -10.194145125 Hartree
36 LP*(1)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.448891216 - -0.336313422 Hartree
37 RY*(1)C1 s(3.57%)p26.16(93.29%)d0.88(3.15%) 0.004480916 - 0.617689689 Hartree
38 RY*(2)C1 s(30.43%)p1.85(56.43%)d0.43(13.15%) 0.000757656 - 0.970705948 Hartree
39 RY*(3)C1 s(0.13%)p99.99(85.48%)d99.99(14.40%) 0.000395196 - 0.458486289 Hartree
40 RY*(4)C1 s(7.75%)p9.93(76.94%)d1.98(15.31%) 0.000279571 - 0.367085372 Hartree
41 RY*(5)C1 s(47.43%)p0.53(25.02%)d0.58(27.55%) 0.000197588 - 1.166360975 Hartree
42 RY*(6)C1 s(7.80%)p2.90(22.63%)d8.91(69.57%) 0.000194681 - 1.159462995 Hartree
43 RY*(7)C1 s(1.86%)p16.08(29.96%)d36.59(68.18%) 0.000162850 - 1.027532610 Hartree
44 RY*(8)C1 s(33.76%)p1.13(38.23%)d0.83(28.01%) 0.000094265 - 0.879757570 Hartree
45 RY*(9)C1 s(6.01%)p2.95(17.74%)d12.68(76.25%) 0.000058031 - 1.577139905 Hartree
46 RY*(10)C1 s(3.51%)p8.54(29.97%)d18.94(66.52%) 0.000027065 - 0.878539707 Hartree
47 RY*(11)C1 s(96.48%)p0.01(0.62%)d0.03(2.90%) 0.000000050 - 22.210329610 Hartree
48 RY*(12)C1 s(0.01%)p1.00(97.39%)d0.03(2.60%) 0.000000022 - 2.982042940 Hartree
49 RY*(13)C1 s(30.29%)p1.69(51.19%)d0.61(18.52%) 0.000007508 - 1.063581899 Hartree
50 RY*(14)C1 s(1.30%)p2.57(3.34%)d73.26(95.36%) 0.000000421 - 3.238374107 Hartree
51 RY*(15)C1 s(12.47%)p6.61(82.42%)d0.41(5.12%) 0.000005954 - 1.500852135 Hartree
52 RY*(16)C1 s(0.00%)p1.00(3.02%)d32.16(96.98%) 0.000000007 - 3.295478318 Hartree
53 RY*(17)C1 s(0.07%)p99.99(26.31%)d99.99(73.63%) 0.000000024 - 1.293230445 Hartree
54 RY*(18)C1 s(0.01%)p1.00(26.61%)d2.76(73.39%) 0.000000020 - 1.712321809 Hartree
55 RY*(19)C1 s(4.00%)p22.99(91.96%)d1.01(4.05%) 0.000006688 - 2.819882248 Hartree
56 RY*(20)C1 s(8.81%)p0.27(2.35%)d10.08(88.84%) 0.000000576 - 3.095730244 Hartree
57 RY*(21)C1 s(2.82%)p12.93(36.45%)d21.54(60.73%) 0.000007864 - 0.941057629 Hartree
58 RY*(22)C1 s(1.50%)p2.19(3.29%)d63.39(95.21%) 0.000000353 - 3.245169424 Hartree
59 RY*(1)C2 s(0.35%)p99.99(97.95%)d4.85(1.70%) 0.004695294 - 0.601227699 Hartree
60 RY*(2)C2 s(0.29%)p99.99(92.55%)d24.61(7.16%) 0.004026126 - 0.644749647 Hartree
61 RY*(3)C2 s(0.03%)p99.99(41.35%)d99.99(58.62%) 0.001466437 - 1.882584122 Hartree
62 RY*(4)C2 s(20.97%)p1.32(27.78%)d2.44(51.25%) 0.001100335 - 1.854127544 Hartree
63 RY*(5)C2 s(28.54%)p0.58(16.65%)d1.92(54.81%) 0.000596437 - 1.462561635 Hartree
64 RY*(6)C2 s(39.33%)p0.27(10.44%)d1.28(50.23%) 0.000425593 - 1.589838246 Hartree
65 RY*(7)C2 s(4.10%)p0.36(1.48%)d23.05(94.42%) 0.000362328 - 2.334901479 Hartree
66 RY*(8)C2 s(26.57%)p0.11(3.05%)d2.65(70.38%) 0.000283974 - 1.570829412 Hartree
67 RY*(9)C2 s(21.06%)p1.63(34.32%)d2.12(44.62%) 0.000189056 - 1.431593657 Hartree
68 RY*(10)C2 s(0.64%)p56.81(36.31%)d98.64(63.05%) 0.000118786 - 1.133047352 Hartree
69 RY*(11)C2 s(0.51%)p48.31(24.82%)d99.99(74.67%) 0.000083532 - 2.253444202 Hartree
70 RY*(12)C2 s(0.28%)p65.98(18.64%)d99.99(81.08%) 0.000074791 - 2.428565633 Hartree
71 RY*(13)C2 s(43.02%)p0.41(17.63%)d0.91(39.36%) 0.000016084 - 5.163381463 Hartree
72 RY*(14)C2 s(9.66%)p3.42(33.03%)d5.93(57.31%) 0.000007415 - 1.539030853 Hartree
73 RY*(15)C2 s(0.61%)p99.99(97.91%)d2.41(1.48%) 0.000000121 - 2.624359384 Hartree
74 RY*(16)C2 s(0.14%)p15.47(2.13%)d99.99(97.73%) 0.000000038 - 1.695403850 Hartree
75 RY*(17)C2 s(92.28%)p0.02(1.89%)d0.06(5.83%) 0.000000064 - 17.364291129 Hartree
76 RY*(18)C2 s(1.21%)p60.27(72.81%)d21.50(25.98%) 0.000000148 - 0.852266251 Hartree
77 RY*(19)C2 s(0.01%)p99.99(87.97%)d99.99(12.02%) 0.000000084 - 0.799377369 Hartree
78 RY*(20)C2 s(0.00%)p1.00(95.31%)d0.05(4.69%) 0.000000004 - 2.407208596 Hartree
79 RY*(21)C2 s(5.34%)p0.02(0.10%)d17.70(94.56%) 0.000000101 - 3.399745528 Hartree
80 RY*(22)C2 s(5.09%)p16.88(86.00%)d1.75(8.91%) 0.000000880 - 2.676805254 Hartree
81 RY*(1)C3 s(0.42%)p99.99(95.93%)d8.60(3.64%) 0.005387579 - 0.554471231 Hartree
82 RY*(2)C3 s(3.79%)p14.31(54.21%)d11.09(42.00%) 0.000397212 - 0.691572267 Hartree
83 RY*(3)C3 s(1.39%)p54.54(75.80%)d16.42(22.81%) 0.000338982 - 0.435496851 Hartree
84 RY*(4)C3 s(44.83%)p0.81(36.24%)d0.42(18.93%) 0.000257977 - 1.730730935 Hartree
85 RY*(5)C3 s(10.52%)p6.10(64.17%)d2.41(25.31%) 0.000238866 - 0.434021201 Hartree
86 RY*(6)C3 s(0.72%)p56.90(40.75%)d81.73(58.53%) 0.000186323 - 1.155090298 Hartree
87 RY*(7)C3 s(45.54%)p0.88(40.01%)d0.32(14.44%) 0.000095881 - 0.570077660 Hartree
88 RY*(8)C3 s(9.27%)p2.45(22.72%)d7.34(68.01%) 0.000075535 - 1.180202941 Hartree
89 RY*(9)C3 s(5.71%)p7.65(43.65%)d8.87(50.65%) 0.000050430 - 1.151712131 Hartree
90 RY*(10)C3 s(0.47%)p14.88(6.92%)d99.99(92.61%) 0.000025409 - 0.780564101 Hartree
91 RY*(11)C3 s(0.13%)p99.99(70.69%)d99.99(29.18%) 0.000000024 - 0.442667940 Hartree
92 RY*(12)C3 s(0.08%)p99.99(97.71%)d29.51(2.22%) 0.000000115 - 2.981173894 Hartree
93 RY*(13)C3 s(99.34%)p0.00(0.36%)d0.00(0.31%) 0.000000177 - 22.935234642 Hartree
94 RY*(14)C3 s(4.19%)p1.23(5.15%)d21.64(90.66%) 0.000002246 - 3.178894551 Hartree
95 RY*(15)C3 s(36.48%)p1.58(57.79%)d0.16(5.73%) 0.000004908 - 0.389831868 Hartree
96 RY*(16)C3 s(0.04%)p99.99(5.71%)d99.99(94.25%) 0.000000130 - 2.723602555 Hartree
97 RY*(17)C3 s(2.60%)p37.23(96.91%)d0.19(0.49%) 0.000000514 - 2.838699276 Hartree
98 RY*(18)C3 s(0.00%)p1.00(0.66%)d99.99(99.34%) 0.000000022 - 3.207767759 Hartree
99 RY*(19)C3 s(3.85%)p15.40(59.22%)d9.60(36.93%) 0.000006377 - 1.748399162 Hartree
100 RY*(20)C3 s(2.10%)p1.71(3.60%)d44.88(94.30%) 0.000000752 - 3.252375308 Hartree
101 RY*(21)C3 s(22.54%)p0.88(19.93%)d2.55(57.53%) 0.000004653 - 1.013395302 Hartree
102 RY*(22)C3 s(5.97%)p0.42(2.51%)d15.32(91.51%) 0.000001006 - 3.095262879 Hartree
103 RY*(1)H4 s(96.74%)p0.03(3.26%) 0.000895703 - 0.746831199 Hartree
104 RY*(2)H4 s(65.13%)p0.54(34.87%) 0.000114351 - 2.155041494 Hartree
105 RY*(3)H4 s(0.11%)p99.99(99.89%) 0.000113641 - 1.759299129 Hartree
106 RY*(4)H4 s(12.70%)p6.88(87.30%) 0.000072606 - 2.011944810 Hartree
107 RY*(5)H4 s(25.35%)p2.95(74.65%) 0.000028529 - 2.124232979 Hartree
108 RY*(1)H5 s(94.82%)p0.05(5.18%) 0.000960726 - 0.827219554 Hartree
109 RY*(2)H5 s(35.20%)p1.84(64.80%) 0.000123303 - 1.934382006 Hartree
110 RY*(3)H5 s(6.17%)p15.22(93.83%) 0.000103360 - 1.856643003 Hartree
111 RY*(4)H5 s(39.75%)p1.52(60.25%) 0.000054334 - 2.001821284 Hartree
112 RY*(5)H5 s(24.09%)p3.15(75.91%) 0.000026783 - 2.026027966 Hartree
113 RY*(1)H6 s(95.73%)p0.04(4.27%) 0.000997501 - 0.809647340 Hartree
114 RY*(2)H6 s(35.61%)p1.81(64.39%) 0.000125051 - 1.907511645 Hartree
115 RY*(3)H6 s(12.96%)p6.71(87.04%) 0.000100995 - 1.946371173 Hartree
116 RY*(4)H6 s(31.64%)p2.16(68.36%) 0.000058017 - 1.980663692 Hartree
117 RY*(5)H6 s(24.08%)p3.15(75.92%) 0.000026146 - 2.047349496 Hartree
118 RY*(1)C7 s(0.12%)p99.99(94.00%)d49.61(5.88%) 0.004881875 - 0.637610025 Hartree
119 RY*(2)C7 s(0.43%)p99.99(80.08%)d45.34(19.49%) 0.001146335 - 0.853134434 Hartree
120 RY*(3)C7 s(46.04%)p0.44(20.31%)d0.73(33.65%) 0.000931324 - 1.190449185 Hartree
121 RY*(4)C7 s(10.20%)p8.13(82.89%)d0.68(6.91%) 0.000650956 - 1.142378877 Hartree
122 RY*(5)C7 s(8.42%)p4.44(37.36%)d6.44(54.22%) 0.000431825 - 1.033505027 Hartree
123 RY*(6)C7 s(17.89%)p3.59(64.25%)d1.00(17.86%) 0.000252479 - 1.297923826 Hartree
124 RY*(7)C7 s(41.18%)p0.96(39.61%)d0.47(19.21%) 0.000146997 - 1.464292333 Hartree
125 RY*(8)C7 s(1.09%)p19.09(20.75%)d71.89(78.16%) 0.000146854 - 0.948495323 Hartree
126 RY*(9)C7 s(0.08%)p99.99(11.23%)d99.99(88.68%) 0.000083132 - 2.337662163 Hartree
127 RY*(10)C7 s(7.33%)p5.88(43.14%)d6.76(49.53%) 0.000087155 - 2.186086558 Hartree
128 RY*(11)C7 s(25.59%)p1.45(37.17%)d1.45(37.24%) 0.000043412 - 0.901172391 Hartree
129 RY*(12)C7 s(11.28%)p5.10(57.57%)d2.76(31.15%) 0.000020279 - 2.042931533 Hartree
130 RY*(13)C7 s(22.34%)p3.28(73.36%)d0.19(4.30%) 0.000000443 - 2.788849029 Hartree
131 RY*(14)C7 s(1.46%)p7.60(11.12%)d59.80(87.42%) 0.000006259 - 2.854990790 Hartree
132 RY*(15)C7 s(92.05%)p0.05(4.91%)d0.03(3.05%) 0.000000183 - 21.107933850 Hartree
133 RY*(16)C7 s(0.01%)p99.99(5.41%)d99.99(94.58%) 0.000000063 - 1.424044508 Hartree
134 RY*(17)C7 s(0.17%)p99.99(84.17%)d92.29(15.66%) 0.000000050 - 0.392703425 Hartree
135 RY*(18)C7 s(0.03%)p99.99(5.46%)d99.99(94.51%) 0.000000013 - 3.208687116 Hartree
136 RY*(19)C7 s(0.25%)p99.99(94.19%)d22.65(5.57%) 0.000000087 - 2.930741202 Hartree
137 RY*(20)C7 s(9.34%)p1.07(9.97%)d8.64(80.69%) 0.000000618 - 2.782786498 Hartree
138 RY*(21)C7 s(3.10%)p5.15(15.99%)d26.07(80.90%) 0.000002709 - 1.395455135 Hartree
139 RY*(22)C7 s(1.54%)p4.98(7.66%)d58.99(90.80%) 0.000000663 - 2.950806490 Hartree
140 RY*(1)C8 s(8.09%)p11.03(89.22%)d0.33(2.70%) 0.002565151 - 0.661476328 Hartree
141 RY*(2)C8 s(0.03%)p99.99(87.45%)d99.99(12.52%) 0.001131714 - 0.766691651 Hartree
142 RY*(3)C8 s(16.87%)p4.39(74.12%)d0.53(9.02%) 0.000427560 - 1.611963066 Hartree
143 RY*(4)C8 s(46.88%)p0.75(35.04%)d0.39(18.08%) 0.000287125 - 0.991168567 Hartree
144 RY*(5)C8 s(16.15%)p4.01(64.83%)d1.18(19.02%) 0.000171764 - 0.435235769 Hartree
145 RY*(6)C8 s(1.68%)p21.40(35.98%)d37.07(62.34%) 0.000080699 - 1.291658789 Hartree
146 RY*(7)C8 s(5.55%)p4.00(22.21%)d13.00(72.23%) 0.000039188 - 1.632179826 Hartree
147 RY*(8)C8 s(61.72%)p0.46(28.43%)d0.16(9.85%) 0.000009766 - 0.559538809 Hartree
148 RY*(9)C8 s(11.86%)p5.67(67.22%)d1.76(20.92%) 0.000009449 - 2.090789267 Hartree
149 RY*(10)C8 s(19.72%)p3.52(69.46%)d0.55(10.82%) 0.000007714 - 0.413557430 Hartree
150 RY*(11)C8 s(0.04%)p99.99(91.12%)d99.99(8.84%) 0.000008281 - 0.123740452 Hartree
151 RY*(12)C8 s(2.25%)p9.97(22.44%)d33.44(75.31%) 0.000011396 - 2.096855472 Hartree
152 RY*(13)C8 s(4.78%)p3.81(18.21%)d16.10(77.01%) 0.000007970 - 1.371887547 Hartree
153 RY*(14)C8 s(1.06%)p2.29(2.43%)d91.13(96.52%) 0.000005848 - 2.977694754 Hartree
154 RY*(15)C8 s(0.00%)p1.00(5.68%)d16.60(94.32%) 0.000000033 - 2.876829655 Hartree
155 RY*(16)C8 s(1.36%)p51.35(70.07%)d20.94(28.57%) 0.000005298 - 1.594016077 Hartree
156 RY*(17)C8 s(0.13%)p18.88(2.48%)d99.99(97.39%) 0.000000212 - 1.551678854 Hartree
157 RY*(18)C8 s(0.20%)p12.92(2.61%)d99.99(97.18%) 0.000000026 - 2.876646999 Hartree
158 RY*(19)C8 s(1.95%)p3.30(6.43%)d46.93(91.61%) 0.000007610 - 1.701214386 Hartree
159 RY*(20)C8 s(99.64%)p0.00(0.20%)d0.00(0.17%) 0.000000143 - 22.888923853 Hartree
160 RY*(21)C8 s(0.03%)p99.99(99.59%)d11.48(0.38%) 0.000000051 - 3.067736721 Hartree
161 RY*(22)C8 s(0.00%)p1.00(5.21%)d18.20(94.79%) 0.000000280 - 3.317871433 Hartree
162 RY*(1)H9 s(85.71%)p0.17(14.29%) 0.000282546 - 1.087633001 Hartree
163 RY*(2)H9 s(47.73%)p1.09(52.27%) 0.000121443 - 1.847628116 Hartree
164 RY*(3)H9 s(0.11%)p99.99(99.89%) 0.000121213 - 1.799298510 Hartree
165 RY*(4)H9 s(50.94%)p0.96(49.06%) 0.000056175 - 1.974981402 Hartree
166 RY*(5)H9 s(15.53%)p5.44(84.47%) 0.000009937 - 2.191128024 Hartree
167 RY*(1)H10 s(97.29%)p0.03(2.71%) 0.000556678 - 0.671164436 Hartree
168 RY*(2)H10 s(31.19%)p2.21(68.81%) 0.000144702 - 1.907673266 Hartree
169 RY*(3)H10 s(8.68%)p10.52(91.32%) 0.000124940 - 1.850857566 Hartree
170 RY*(4)H10 s(55.86%)p0.79(44.14%) 0.000066187 - 2.072957679 Hartree
171 RY*(5)H10 s(7.01%)p13.26(92.99%) 0.000034479 - 2.403544879 Hartree
172 RY*(1)H11 s(96.93%)p0.03(3.07%) 0.000566697 - 0.700179123 Hartree
173 RY*(2)H11 s(36.33%)p1.75(63.67%) 0.000142750 - 1.897867007 Hartree
174 RY*(3)H11 s(2.71%)p35.86(97.29%) 0.000124294 - 1.846396276 Hartree
175 RY*(4)H11 s(56.48%)p0.77(43.52%) 0.000063619 - 2.078473095 Hartree
176 RY*(5)H11 s(7.58%)p12.20(92.42%) 0.000033083 - 2.396009291 Hartree
177 RY*(1)H12 s(97.12%)p0.03(2.88%) 0.001094179 - 0.824771356 Hartree
178 RY*(2)H12 s(47.10%)p1.12(52.90%) 0.000160524 - 1.843991474 Hartree
179 RY*(3)H12 s(0.58%)p99.99(99.42%) 0.000117007 - 1.995061104 Hartree
180 RY*(4)H12 s(10.81%)p8.25(89.19%) 0.000053316 - 2.513851618 Hartree
181 RY*(5)H12 s(44.42%)p1.25(55.58%) 0.000046116 - 1.873498268 Hartree
182 RY*(1)H13 s(96.76%)p0.03(3.24%) 0.001119104 - 0.830270133 Hartree
183 RY*(2)H13 s(42.17%)p1.37(57.83%) 0.000159801 - 1.814441984 Hartree
184 RY*(3)H13 s(0.08%)p99.99(99.92%) 0.000130567 - 1.975008463 Hartree
185 RY*(4)H13 s(43.18%)p1.32(56.82%) 0.000050144 - 2.200112863 Hartree
186 RY*(5)H13 s(17.85%)p4.60(82.15%) 0.000043828 - 2.187394072 Hartree
187 RY*(1)H14 s(97.87%)p0.02(2.13%) 0.000915327 - 0.689183480 Hartree
188 RY*(2)H14 s(13.37%)p6.48(86.63%) 0.000118073 - 1.859110513 Hartree
189 RY*(3)H14 s(12.07%)p7.29(87.93%) 0.000118147 - 1.808628247 Hartree
190 RY*(4)H14 s(69.25%)p0.44(30.75%) 0.000054497 - 2.022825557 Hartree
191 RY*(5)H14 s(7.47%)p12.38(92.53%) 0.000046488 - 2.367479758 Hartree
192 RY*(1)H15 s(97.28%)p0.03(2.72%) 0.000922061 - 0.700486215 Hartree
193 RY*(2)H15 s(12.76%)p6.84(87.24%) 0.000120633 - 1.866706307 Hartree
194 RY*(3)H15 s(15.24%)p5.56(84.76%) 0.000121128 - 1.845323838 Hartree
195 RY*(4)H15 s(58.16%)p0.72(41.84%) 0.000054653 - 2.142260100 Hartree
196 RY*(5)H15 s(16.59%)p5.03(83.41%) 0.000040819 - 2.216265308 Hartree
197 RY*(1)H16 s(96.82%)p0.03(3.18%) 0.000923459 - 0.848511481 Hartree
198 RY*(2)H16 s(69.19%)p0.45(30.81%) 0.000114456 - 2.204796867 Hartree
199 RY*(3)H16 s(0.01%)p1.00(99.99%) 0.000112257 - 1.769000345 Hartree
200 RY*(4)H16 s(3.99%)p24.06(96.01%) 0.000076567 - 2.002439730 Hartree
201 RY*(5)H16 s(30.01%)p2.33(69.99%) 0.000024653 - 2.042565695 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 BD(1)C1-C2 1, 2 1.983449352 - -0.909438852 Hartree
2 BD(1)C1-H14 3, 4 1.920929409 - -0.700590531 Hartree
3 BD(1)C1-H15 5, 6 1.915930325 - -0.700011099 Hartree
4 BD(1)C1-H16 7, 8 1.985941151 - -0.710389130 Hartree
5 BD(1)C2-C3 9, 10 1.983675233 - -0.906083750 Hartree
6 BD(1)C2-C7 11, 12 1.980836875 - -0.904332763 Hartree
7 BD(1)C3-H4 13, 14 1.985097779 - -0.709510347 Hartree
8 BD(1)C3-H5 15, 16 1.912664199 - -0.697662953 Hartree
9 BD(1)C3-H6 17, 18 1.931889868 - -0.700826450 Hartree
10 BD(1)C7-C8 19, 20 1.988302186 - -0.808568245 Hartree
11 BD(1)C7-H12 21, 22 1.912270688 - -0.687523130 Hartree
12 BD(1)C7-H13 23, 24 1.889132802 - -0.683539651 Hartree
13 BD(1)C8-H9 25, 26 1.984352363 - -0.660202089 Hartree
14 BD(1)C8-H10 27, 28 1.985468465 - -0.668236628 Hartree
15 BD(1)C8-H11 29, 30 1.984447103 - -0.667322997 Hartree
16 CR(1)C1 31 1.999119116 - -10.230388205 Hartree
17 CR(1)C2 32 1.999208877 - -10.344415042 Hartree
18 CR(1)C3 33 1.999130033 - -10.230097331 Hartree
19 CR(1)C7 34 1.999037530 - -10.240342561 Hartree
20 CR(1)C8 35 1.999354228 - -10.194145125 Hartree
21 LP*(1)C2 36 0.448891216 - -0.336313422 Hartree
22 RY*(1)C1 37 0.004480916 - 0.617689689 Hartree
23 RY*(2)C1 38 0.000757656 - 0.970705948 Hartree
24 RY*(3)C1 39 0.000395196 - 0.458486289 Hartree
25 RY*(4)C1 40 0.000279571 - 0.367085372 Hartree
26 RY*(5)C1 41 0.000197588 - 1.166360975 Hartree
27 RY*(6)C1 42 0.000194681 - 1.159462995 Hartree
28 RY*(7)C1 43 0.000162850 - 1.027532610 Hartree
29 RY*(8)C1 44 0.000094265 - 0.879757570 Hartree
30 RY*(9)C1 45 0.000058031 - 1.577139905 Hartree
31 RY*(10)C1 46 0.000027065 - 0.878539707 Hartree
32 RY*(11)C1 47 0.000000050 - 22.210329610 Hartree
33 RY*(12)C1 48 0.000000022 - 2.982042940 Hartree
34 RY*(13)C1 49 0.000007508 - 1.063581899 Hartree
35 RY*(14)C1 50 0.000000421 - 3.238374107 Hartree
36 RY*(15)C1 51 0.000005954 - 1.500852135 Hartree
37 RY*(16)C1 52 0.000000007 - 3.295478318 Hartree
38 RY*(17)C1 53 0.000000024 - 1.293230445 Hartree
39 RY*(18)C1 54 0.000000020 - 1.712321809 Hartree
40 RY*(19)C1 55 0.000006688 - 2.819882248 Hartree
41 RY*(20)C1 56 0.000000576 - 3.095730244 Hartree
42 RY*(21)C1 57 0.000007864 - 0.941057629 Hartree
43 RY*(22)C1 58 0.000000353 - 3.245169424 Hartree
44 RY*(1)C2 59 0.004695294 - 0.601227699 Hartree
45 RY*(2)C2 60 0.004026126 - 0.644749647 Hartree
46 RY*(3)C2 61 0.001466437 - 1.882584122 Hartree
47 RY*(4)C2 62 0.001100335 - 1.854127544 Hartree
48 RY*(5)C2 63 0.000596437 - 1.462561635 Hartree
49 RY*(6)C2 64 0.000425593 - 1.589838246 Hartree
50 RY*(7)C2 65 0.000362328 - 2.334901479 Hartree
51 RY*(8)C2 66 0.000283974 - 1.570829412 Hartree
52 RY*(9)C2 67 0.000189056 - 1.431593657 Hartree
53 RY*(10)C2 68 0.000118786 - 1.133047352 Hartree
54 RY*(11)C2 69 0.000083532 - 2.253444202 Hartree
55 RY*(12)C2 70 0.000074791 - 2.428565633 Hartree
56 RY*(13)C2 71 0.000016084 - 5.163381463 Hartree
57 RY*(14)C2 72 0.000007415 - 1.539030853 Hartree
58 RY*(15)C2 73 0.000000121 - 2.624359384 Hartree
59 RY*(16)C2 74 0.000000038 - 1.695403850 Hartree
60 RY*(17)C2 75 0.000000064 - 17.364291129 Hartree
61 RY*(18)C2 76 0.000000148 - 0.852266251 Hartree
62 RY*(19)C2 77 0.000000084 - 0.799377369 Hartree
63 RY*(20)C2 78 0.000000004 - 2.407208596 Hartree
64 RY*(21)C2 79 0.000000101 - 3.399745528 Hartree
65 RY*(22)C2 80 0.000000880 - 2.676805254 Hartree
66 RY*(1)C3 81 0.005387579 - 0.554471231 Hartree
67 RY*(2)C3 82 0.000397212 - 0.691572267 Hartree
68 RY*(3)C3 83 0.000338982 - 0.435496851 Hartree
69 RY*(4)C3 84 0.000257977 - 1.730730935 Hartree
70 RY*(5)C3 85 0.000238866 - 0.434021201 Hartree
71 RY*(6)C3 86 0.000186323 - 1.155090298 Hartree
72 RY*(7)C3 87 0.000095881 - 0.570077660 Hartree
73 RY*(8)C3 88 0.000075535 - 1.180202941 Hartree
74 RY*(9)C3 89 0.000050430 - 1.151712131 Hartree
75 RY*(10)C3 90 0.000025409 - 0.780564101 Hartree
76 RY*(11)C3 91 0.000000024 - 0.442667940 Hartree
77 RY*(12)C3 92 0.000000115 - 2.981173894 Hartree
78 RY*(13)C3 93 0.000000177 - 22.935234642 Hartree
79 RY*(14)C3 94 0.000002246 - 3.178894551 Hartree
80 RY*(15)C3 95 0.000004908 - 0.389831868 Hartree
81 RY*(16)C3 96 0.000000130 - 2.723602555 Hartree
82 RY*(17)C3 97 0.000000514 - 2.838699276 Hartree
83 RY*(18)C3 98 0.000000022 - 3.207767759 Hartree
84 RY*(19)C3 99 0.000006377 - 1.748399162 Hartree
85 RY*(20)C3 100 0.000000752 - 3.252375308 Hartree
86 RY*(21)C3 101 0.000004653 - 1.013395302 Hartree
87 RY*(22)C3 102 0.000001006 - 3.095262879 Hartree
88 RY*(1)H4 103 0.000895703 - 0.746831199 Hartree
89 RY*(2)H4 104 0.000114351 - 2.155041494 Hartree
90 RY*(3)H4 105 0.000113641 - 1.759299129 Hartree
91 RY*(4)H4 106 0.000072606 - 2.011944810 Hartree
92 RY*(5)H4 107 0.000028529 - 2.124232979 Hartree
93 RY*(1)H5 108 0.000960726 - 0.827219554 Hartree
94 RY*(2)H5 109 0.000123303 - 1.934382006 Hartree
95 RY*(3)H5 110 0.000103360 - 1.856643003 Hartree
96 RY*(4)H5 111 0.000054334 - 2.001821284 Hartree
97 RY*(5)H5 112 0.000026783 - 2.026027966 Hartree
98 RY*(1)H6 113 0.000997501 - 0.809647340 Hartree
99 RY*(2)H6 114 0.000125051 - 1.907511645 Hartree
100 RY*(3)H6 115 0.000100995 - 1.946371173 Hartree
101 RY*(4)H6 116 0.000058017 - 1.980663692 Hartree
102 RY*(5)H6 117 0.000026146 - 2.047349496 Hartree
103 RY*(1)C7 118 0.004881875 - 0.637610025 Hartree
104 RY*(2)C7 119 0.001146335 - 0.853134434 Hartree
105 RY*(3)C7 120 0.000931324 - 1.190449185 Hartree
106 RY*(4)C7 121 0.000650956 - 1.142378877 Hartree
107 RY*(5)C7 122 0.000431825 - 1.033505027 Hartree
108 RY*(6)C7 123 0.000252479 - 1.297923826 Hartree
109 RY*(7)C7 124 0.000146997 - 1.464292333 Hartree
110 RY*(8)C7 125 0.000146854 - 0.948495323 Hartree
111 RY*(9)C7 126 0.000083132 - 2.337662163 Hartree
112 RY*(10)C7 127 0.000087155 - 2.186086558 Hartree
113 RY*(11)C7 128 0.000043412 - 0.901172391 Hartree
114 RY*(12)C7 129 0.000020279 - 2.042931533 Hartree
115 RY*(13)C7 130 0.000000443 - 2.788849029 Hartree
116 RY*(14)C7 131 0.000006259 - 2.854990790 Hartree
117 RY*(15)C7 132 0.000000183 - 21.107933850 Hartree
118 RY*(16)C7 133 0.000000063 - 1.424044508 Hartree
119 RY*(17)C7 134 0.000000050 - 0.392703425 Hartree
120 RY*(18)C7 135 0.000000013 - 3.208687116 Hartree
121 RY*(19)C7 136 0.000000087 - 2.930741202 Hartree
122 RY*(20)C7 137 0.000000618 - 2.782786498 Hartree
123 RY*(21)C7 138 0.000002709 - 1.395455135 Hartree
124 RY*(22)C7 139 0.000000663 - 2.950806490 Hartree
125 RY*(1)C8 140 0.002565151 - 0.661476328 Hartree
126 RY*(2)C8 141 0.001131714 - 0.766691651 Hartree
127 RY*(3)C8 142 0.000427560 - 1.611963066 Hartree
128 RY*(4)C8 143 0.000287125 - 0.991168567 Hartree
129 RY*(5)C8 144 0.000171764 - 0.435235769 Hartree
130 RY*(6)C8 145 0.000080699 - 1.291658789 Hartree
131 RY*(7)C8 146 0.000039188 - 1.632179826 Hartree
132 RY*(8)C8 147 0.000009766 - 0.559538809 Hartree
133 RY*(9)C8 148 0.000009449 - 2.090789267 Hartree
134 RY*(10)C8 149 0.000007714 - 0.413557430 Hartree
135 RY*(11)C8 150 0.000008281 - 0.123740452 Hartree
136 RY*(12)C8 151 0.000011396 - 2.096855472 Hartree
137 RY*(13)C8 152 0.000007970 - 1.371887547 Hartree
138 RY*(14)C8 153 0.000005848 - 2.977694754 Hartree
139 RY*(15)C8 154 0.000000033 - 2.876829655 Hartree
140 RY*(16)C8 155 0.000005298 - 1.594016077 Hartree
141 RY*(17)C8 156 0.000000212 - 1.551678854 Hartree
142 RY*(18)C8 157 0.000000026 - 2.876646999 Hartree
143 RY*(19)C8 158 0.000007610 - 1.701214386 Hartree
144 RY*(20)C8 159 0.000000143 - 22.888923853 Hartree
145 RY*(21)C8 160 0.000000051 - 3.067736721 Hartree
146 RY*(22)C8 161 0.000000280 - 3.317871433 Hartree
147 RY*(1)H9 162 0.000282546 - 1.087633001 Hartree
148 RY*(2)H9 163 0.000121443 - 1.847628116 Hartree
149 RY*(3)H9 164 0.000121213 - 1.799298510 Hartree
150 RY*(4)H9 165 0.000056175 - 1.974981402 Hartree
151 RY*(5)H9 166 0.000009937 - 2.191128024 Hartree
152 RY*(1)H10 167 0.000556678 - 0.671164436 Hartree
153 RY*(2)H10 168 0.000144702 - 1.907673266 Hartree
154 RY*(3)H10 169 0.000124940 - 1.850857566 Hartree
155 RY*(4)H10 170 0.000066187 - 2.072957679 Hartree
156 RY*(5)H10 171 0.000034479 - 2.403544879 Hartree
157 RY*(1)H11 172 0.000566697 - 0.700179123 Hartree
158 RY*(2)H11 173 0.000142750 - 1.897867007 Hartree
159 RY*(3)H11 174 0.000124294 - 1.846396276 Hartree
160 RY*(4)H11 175 0.000063619 - 2.078473095 Hartree
161 RY*(5)H11 176 0.000033083 - 2.396009291 Hartree
162 RY*(1)H12 177 0.001094179 - 0.824771356 Hartree
163 RY*(2)H12 178 0.000160524 - 1.843991474 Hartree
164 RY*(3)H12 179 0.000117007 - 1.995061104 Hartree
165 RY*(4)H12 180 0.000053316 - 2.513851618 Hartree
166 RY*(5)H12 181 0.000046116 - 1.873498268 Hartree
167 RY*(1)H13 182 0.001119104 - 0.830270133 Hartree
168 RY*(2)H13 183 0.000159801 - 1.814441984 Hartree
169 RY*(3)H13 184 0.000130567 - 1.975008463 Hartree
170 RY*(4)H13 185 0.000050144 - 2.200112863 Hartree
171 RY*(5)H13 186 0.000043828 - 2.187394072 Hartree
172 RY*(1)H14 187 0.000915327 - 0.689183480 Hartree
173 RY*(2)H14 188 0.000118073 - 1.859110513 Hartree
174 RY*(3)H14 189 0.000118147 - 1.808628247 Hartree
175 RY*(4)H14 190 0.000054497 - 2.022825557 Hartree
176 RY*(5)H14 191 0.000046488 - 2.367479758 Hartree
177 RY*(1)H15 192 0.000922061 - 0.700486215 Hartree
178 RY*(2)H15 193 0.000120633 - 1.866706307 Hartree
179 RY*(3)H15 194 0.000121128 - 1.845323838 Hartree
180 RY*(4)H15 195 0.000054653 - 2.142260100 Hartree
181 RY*(5)H15 196 0.000040819 - 2.216265308 Hartree
182 RY*(1)H16 197 0.000923459 - 0.848511481 Hartree
183 RY*(2)H16 198 0.000114456 - 2.204796867 Hartree
184 RY*(3)H16 199 0.000112257 - 1.769000345 Hartree
185 RY*(4)H16 200 0.000076567 - 2.002439730 Hartree
186 RY*(5)H16 201 0.000024653 - 2.042565695 Hartree
187 BD*(1)C1-C2 0.019973540 - 0.230326923 Hartree
188 BD*(1)C1-H14 0.006553580 - 0.178269737 Hartree
189 BD*(1)C1-H15 0.005965899 - 0.175435651 Hartree
190 BD*(1)C1-H16 0.006656545 - 0.207464325 Hartree
191 BD*(1)C2-C3 0.016142265 - 0.227981164 Hartree
192 BD*(1)C2-C7 0.028475387 - 0.240108204 Hartree
193 BD*(1)C3-H4 0.006924814 - 0.203909280 Hartree
194 BD*(1)C3-H5 0.005475807 - 0.172533058 Hartree
195 BD*(1)C3-H6 0.006234724 - 0.181853166 Hartree
196 BD*(1)C7-C8 0.008166025 - 0.200033757 Hartree
197 BD*(1)C7-H12 0.015995050 - 0.174826972 Hartree
198 BD*(1)C7-H13 0.015243963 - 0.162641342 Hartree
199 BD*(1)C8-H9 0.003627224 - 0.250275553 Hartree
200 BD*(1)C8-H10 0.005794207 - 0.236360078 Hartree
201 BD*(1)C8-H11 0.005843530 - 0.235713060 Hartree

Quote

KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492