WebMO Job Summary

556587: C14H15N3 butter yellow C1, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C14H15N3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -706.732507482 Hartree
Dipole Moment 4.1051 Debye
Server batch (569650)
CPU time 1915.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.0606682 0.06873649236
b 0.1572508 0.00524532208
c 0.1463738 0.00488250442

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -14.36588 Ha
2 - 2 - -14.35893 Ha
3 - 2 - -14.35355 Ha
4 - 2 - -10.23479 Ha
5 - 2 - -10.22734 Ha
6 - 2 - -10.22722 Ha
7 - 2 - -10.20398 Ha
8 - 2 - -10.19813 Ha
9 - 2 - -10.18667 Ha
10 - 2 - -10.18529 Ha
11 - 2 - -10.18525 Ha
12 - 2 - -10.18456 Ha
13 - 2 - -10.18392 Ha
14 - 2 - -10.18375 Ha
15 - 2 - -10.18314 Ha
16 - 2 - -10.18122 Ha
17 - 2 - -10.17889 Ha
18 - 2 - -1.00794 Ha
19 - 2 - -0.95722 Ha
20 - 2 - -0.85528 Ha
21 - 2 - -0.8377 Ha
22 - 2 - -0.78202 Ha
23 - 2 - -0.75226 Ha
24 - 2 - -0.7387 Ha
25 - 2 - -0.73376 Ha
26 - 2 - -0.72805 Ha
27 - 2 - -0.68731 Ha
28 - 2 - -0.63843 Ha
29 - 2 - -0.60685 Ha
30 - 2 - -0.59912 Ha
31 - 2 - -0.58026 Ha
32 - 2 - -0.55367 Ha
33 - 2 - -0.52975 Ha
34 - 2 - -0.51027 Ha
35 - 2 - -0.48821 Ha
36 - 2 - -0.47712 Ha
37 - 2 - -0.47312 Ha
38 - 2 - -0.45079 Ha
39 - 2 - -0.44652 Ha
40 - 2 - -0.43212 Ha
41 - 2 - -0.42507 Ha
42 - 2 - -0.42259 Ha
43 - 2 - -0.41847 Ha
44 - 2 - -0.41293 Ha
45 - 2 - -0.41022 Ha
46 - 2 - -0.40645 Ha
47 - 2 - -0.39078 Ha
48 - 2 - -0.38936 Ha
49 - 2 - -0.36671 Ha
50 - 2 - -0.3661 Ha
51 - 2 - -0.34929 Ha
52 - 2 - -0.34211 Ha
53 - 2 - -0.3333 Ha
54 - 2 - -0.33084 Ha
55 - 2 - -0.28785 Ha
56 - 2 - -0.24913 Ha
57 - 2 - -0.24342 Ha
58 - 2 - -0.23829 Ha
59 - 2 - -0.20985 Ha
60 - 2 - -0.1868 Ha
61 - 0 - -0.06327 Ha
62 - 0 - 0.00442 Ha
63 - 0 - 0.00865 Ha
64 - 0 - 0.02627 Ha
65 - 0 - 0.06301 Ha
66 - 0 - 0.08014 Ha
67 - 0 - 0.0996 Ha
68 - 0 - 0.10482 Ha
69 - 0 - 0.11916 Ha
70 - 0 - 0.12353 Ha
71 - 0 - 0.1478 Ha
72 - 0 - 0.15701 Ha
73 - 0 - 0.16067 Ha
74 - 0 - 0.16199 Ha
75 - 0 - 0.16441 Ha
76 - 0 - 0.16837 Ha
77 - 0 - 0.17019 Ha
78 - 0 - 0.17718 Ha
79 - 0 - 0.18718 Ha
80 - 0 - 0.18854 Ha
81 - 0 - 0.19455 Ha
82 - 0 - 0.19933 Ha
83 - 0 - 0.22025 Ha
84 - 0 - 0.24489 Ha
85 - 0 - 0.25431 Ha
86 - 0 - 0.26797 Ha
87 - 0 - 0.27484 Ha
88 - 0 - 0.2948 Ha
89 - 0 - 0.31202 Ha
90 - 0 - 0.32473 Ha
91 - 0 - 0.33453 Ha
92 - 0 - 0.34692 Ha
93 - 0 - 0.35391 Ha
94 - 0 - 0.36502 Ha
95 - 0 - 0.39712 Ha
96 - 0 - 0.42827 Ha
97 - 0 - 0.48314 Ha
98 - 0 - 0.48416 Ha
99 - 0 - 0.50121 Ha
100 - 0 - 0.5027 Ha
101 - 0 - 0.52748 Ha
102 - 0 - 0.52982 Ha
103 - 0 - 0.53337 Ha
104 - 0 - 0.53888 Ha
105 - 0 - 0.5465 Ha
106 - 0 - 0.55235 Ha
107 - 0 - 0.5593 Ha
108 - 0 - 0.56838 Ha
109 - 0 - 0.57747 Ha
110 - 0 - 0.59253 Ha
111 - 0 - 0.59366 Ha
112 - 0 - 0.59648 Ha
113 - 0 - 0.59884 Ha
114 - 0 - 0.59995 Ha
115 - 0 - 0.60484 Ha
116 - 0 - 0.61856 Ha
117 - 0 - 0.61995 Ha
118 - 0 - 0.62257 Ha
119 - 0 - 0.62981 Ha
120 - 0 - 0.63492 Ha
121 - 0 - 0.63971 Ha
122 - 0 - 0.66268 Ha
123 - 0 - 0.66997 Ha
124 - 0 - 0.67576 Ha
125 - 0 - 0.67828 Ha
126 - 0 - 0.69198 Ha
127 - 0 - 0.69756 Ha
128 - 0 - 0.71816 Ha
129 - 0 - 0.72923 Ha
130 - 0 - 0.76384 Ha
131 - 0 - 0.77756 Ha
132 - 0 - 0.78633 Ha
133 - 0 - 0.79503 Ha
134 - 0 - 0.81869 Ha
135 - 0 - 0.82219 Ha
136 - 0 - 0.82439 Ha
137 - 0 - 0.83369 Ha
138 - 0 - 0.84375 Ha
139 - 0 - 0.84651 Ha
140 - 0 - 0.84915 Ha
141 - 0 - 0.85099 Ha
142 - 0 - 0.85443 Ha
143 - 0 - 0.85724 Ha
144 - 0 - 0.87982 Ha
145 - 0 - 0.88104 Ha
146 - 0 - 0.88787 Ha
147 - 0 - 0.89779 Ha
148 - 0 - 0.91061 Ha
149 - 0 - 0.92051 Ha
150 - 0 - 0.93513 Ha
151 - 0 - 0.95091 Ha
152 - 0 - 0.95681 Ha
153 - 0 - 0.95815 Ha
154 - 0 - 0.9688 Ha
155 - 0 - 0.97173 Ha
156 - 0 - 0.99498 Ha
157 - 0 - 1.00437 Ha
158 - 0 - 1.01666 Ha
159 - 0 - 1.03284 Ha
160 - 0 - 1.0578 Ha
161 - 0 - 1.08144 Ha
162 - 0 - 1.08723 Ha
163 - 0 - 1.11799 Ha
164 - 0 - 1.14864 Ha
165 - 0 - 1.16385 Ha
166 - 0 - 1.17522 Ha
167 - 0 - 1.18421 Ha
168 - 0 - 1.19965 Ha
169 - 0 - 1.22047 Ha
170 - 0 - 1.24688 Ha
171 - 0 - 1.24995 Ha
172 - 0 - 1.26356 Ha
173 - 0 - 1.31971 Ha
174 - 0 - 1.32325 Ha
175 - 0 - 1.3434 Ha
176 - 0 - 1.34869 Ha
177 - 0 - 1.36131 Ha
178 - 0 - 1.37249 Ha
179 - 0 - 1.38406 Ha
180 - 0 - 1.41078 Ha
181 - 0 - 1.43182 Ha
182 - 0 - 1.44133 Ha
183 - 0 - 1.45821 Ha
184 - 0 - 1.47804 Ha
185 - 0 - 1.48467 Ha
186 - 0 - 1.48839 Ha
187 - 0 - 1.49926 Ha
188 - 0 - 1.51457 Ha
189 - 0 - 1.5182 Ha
190 - 0 - 1.51908 Ha
191 - 0 - 1.54749 Ha
192 - 0 - 1.59623 Ha
193 - 0 - 1.60376 Ha
194 - 0 - 1.64215 Ha
195 - 0 - 1.69719 Ha
196 - 0 - 1.7675 Ha
197 - 0 - 1.7808 Ha
198 - 0 - 1.79444 Ha
199 - 0 - 1.81364 Ha
200 - 0 - 1.82374 Ha
201 - 0 - 1.84068 Ha
202 - 0 - 1.8519 Ha
203 - 0 - 1.85317 Ha
204 - 0 - 1.89847 Ha
205 - 0 - 1.90267 Ha
206 - 0 - 1.91417 Ha
207 - 0 - 1.92365 Ha
208 - 0 - 1.94386 Ha
209 - 0 - 1.95451 Ha
210 - 0 - 1.97179 Ha
211 - 0 - 1.97869 Ha
212 - 0 - 1.98671 Ha
213 - 0 - 1.99787 Ha
214 - 0 - 2.02513 Ha
215 - 0 - 2.04183 Ha
216 - 0 - 2.05457 Ha
217 - 0 - 2.06149 Ha
218 - 0 - 2.07882 Ha
219 - 0 - 2.10944 Ha
220 - 0 - 2.12677 Ha
221 - 0 - 2.14144 Ha
222 - 0 - 2.1474 Ha
223 - 0 - 2.14867 Ha
224 - 0 - 2.15369 Ha
225 - 0 - 2.15676 Ha
226 - 0 - 2.18927 Ha
227 - 0 - 2.20627 Ha
228 - 0 - 2.20942 Ha
229 - 0 - 2.22772 Ha
230 - 0 - 2.24233 Ha
231 - 0 - 2.28518 Ha
232 - 0 - 2.29942 Ha
233 - 0 - 2.31797 Ha
234 - 0 - 2.32237 Ha
235 - 0 - 2.32341 Ha
236 - 0 - 2.34759 Ha
237 - 0 - 2.35271 Ha
238 - 0 - 2.38594 Ha
239 - 0 - 2.39055 Ha
240 - 0 - 2.48476 Ha
241 - 0 - 2.51293 Ha
242 - 0 - 2.53605 Ha
243 - 0 - 2.53993 Ha
244 - 0 - 2.54997 Ha
245 - 0 - 2.55348 Ha
246 - 0 - 2.56051 Ha
247 - 0 - 2.58962 Ha
248 - 0 - 2.60699 Ha
249 - 0 - 2.64157 Ha
250 - 0 - 2.66011 Ha
251 - 0 - 2.68186 Ha
252 - 0 - 2.70357 Ha
253 - 0 - 2.70846 Ha
254 - 0 - 2.73666 Ha
255 - 0 - 2.7467 Ha
256 - 0 - 2.75763 Ha
257 - 0 - 2.80079 Ha
258 - 0 - 2.81802 Ha
259 - 0 - 2.86006 Ha
260 - 0 - 2.90636 Ha
261 - 0 - 2.92088 Ha
262 - 0 - 2.95532 Ha
263 - 0 - 3.02459 Ha
264 - 0 - 3.10315 Ha
265 - 0 - 3.19119 Ha
266 - 0 - 3.29467 Ha
267 - 0 - 3.42334 Ha
268 - 0 - 3.44518 Ha
269 - 0 - 3.89976 Ha
270 - 0 - 4.02289 Ha
271 - 0 - 4.07437 Ha
272 - 0 - 4.09429 Ha
273 - 0 - 4.10214 Ha
274 - 0 - 4.12409 Ha
275 - 0 - 4.12623 Ha
276 - 0 - 4.16237 Ha
277 - 0 - 4.21825 Ha
278 - 0 - 4.26324 Ha
279 - 0 - 4.33555 Ha
280 - 0 - 4.3376 Ha
281 - 0 - 4.33848 Ha
282 - 0 - 4.39509 Ha
283 - 0 - 4.47935 Ha
284 - 0 - 4.71456 Ha
285 - 0 - 4.76131 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.47221  
2 N -0.43036  
3 C -0.47246  
4 H 0.22741  
5 H 0.22456  
6 H 0.23539  
7 C 0.19684  
8 C -0.30218  
9 C -0.18684  
10 C 0.06471  
11 C -0.19895  
12 C -0.28925  
13 H 0.23734  
14 H 0.25710  
15 N -0.20211  
16 N -0.22586  
17 C 0.10339  
18 C -0.22822  
19 C -0.23575  
20 C -0.22958  
21 C -0.24060  
22 C -0.21651  
23 H 0.24540  
24 H 0.23807  
25 H 0.23642  
26 H 0.23737  
27 H 0.25508  
28 H 0.24696  
29 H 0.23796  
30 H 0.22728  
31 H 0.23528  
32 H 0.22431  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994380 - -10.227181397 Hartree
2 C1 Val(2s) 1.086970647 - -0.202867727 Hartree
3 C1 Ryd(3s) 0.000956103 - 1.208010381 Hartree
4 C1 Ryd(4s) 0.000025087 - 4.229305145 Hartree
5 C1 Val(2p) 1.111325787 - -0.090060451 Hartree
6 C1 Ryd(3p) 0.002821403 - 0.725773191 Hartree
7 C1 Val(2p) 1.018786938 - -0.074381088 Hartree
8 C1 Ryd(3p) 0.002247859 - 0.555014728 Hartree
9 C1 Val(2p) 1.242956162 - -0.107088383 Hartree
10 C1 Ryd(3p) 0.000570651 - 0.606599253 Hartree
11 C1 Ryd(3d) 0.001149310 - 2.150370026 Hartree
12 C1 Ryd(3d) 0.000376602 - 1.784856561 Hartree
13 C1 Ryd(3d) 0.002034518 - 2.143233597 Hartree
14 C1 Ryd(3d) 0.000836912 - 2.109284438 Hartree
15 C1 Ryd(3d) 0.001153973 - 2.098491757 Hartree
16 N2 Cor(1s) 1.999999798 - -14.365838136 Hartree
17 N2 Val(2s) 1.172160746 - -0.389095374 Hartree
18 N2 Ryd(3s) 0.000611503 - 1.870399406 Hartree
19 N2 Ryd(4s) 0.000012860 - 3.753823909 Hartree
20 N2 Val(2p) 1.278563217 - -0.193849573 Hartree
21 N2 Ryd(3p) 0.000775350 - 1.149198883 Hartree
22 N2 Val(2p) 1.262500872 - -0.197106278 Hartree
23 N2 Ryd(3p) 0.001310309 - 1.462118192 Hartree
24 N2 Val(2p) 1.706025403 - -0.237229531 Hartree
25 N2 Ryd(3p) 0.004912870 - 0.891019942 Hartree
26 N2 Ryd(3d) 0.000730257 - 2.391936183 Hartree
27 N2 Ryd(3d) 0.000428410 - 1.913003741 Hartree
28 N2 Ryd(3d) 0.000309093 - 1.890448186 Hartree
29 N2 Ryd(3d) 0.000998690 - 2.434320630 Hartree
30 N2 Ryd(3d) 0.001016891 - 2.233057946 Hartree
31 C3 Cor(1s) 1.999994379 - -10.227302654 Hartree
32 C3 Val(2s) 1.087093941 - -0.203021713 Hartree
33 C3 Ryd(3s) 0.000955135 - 1.208026190 Hartree
34 C3 Ryd(4s) 0.000024885 - 4.229295969 Hartree
35 C3 Val(2p) 1.180800043 - -0.101502266 Hartree
36 C3 Ryd(3p) 0.003096409 - 0.758003750 Hartree
37 C3 Val(2p) 0.949358924 - -0.063183203 Hartree
38 C3 Ryd(3p) 0.001965671 - 0.522743787 Hartree
39 C3 Val(2p) 1.243044405 - -0.107107977 Hartree
40 C3 Ryd(3p) 0.000568758 - 0.606818611 Hartree
41 C3 Ryd(3d) 0.000725982 - 2.072921840 Hartree
42 C3 Ryd(3d) 0.000431049 - 1.826194730 Hartree
43 C3 Ryd(3d) 0.001982291 - 2.101509595 Hartree
44 C3 Ryd(3d) 0.001258863 - 2.186399841 Hartree
45 C3 Ryd(3d) 0.001155857 - 2.098626188 Hartree
46 H4 Val(1s) 0.770777706 - 0.077538695 Hartree
47 H4 Ryd(2s) 0.001811463 - 0.665349042 Hartree
48 H5 Val(1s) 0.773391031 - 0.076232412 Hartree
49 H5 Ryd(2s) 0.002045180 - 0.658873173 Hartree
50 H6 Val(1s) 0.764070041 - 0.079095796 Hartree
51 H6 Ryd(2s) 0.000541757 - 0.646889850 Hartree
52 C7 Cor(1s) 1.999996312 - -10.234756271 Hartree
53 C7 Val(2s) 0.834514449 - -0.046454601 Hartree
54 C7 Ryd(3s) 0.000996739 - 1.018197299 Hartree
55 C7 Ryd(4s) 0.000081900 - 4.169355933 Hartree
56 C7 Val(2p) 0.895773082 - 0.030957984 Hartree
57 C7 Ryd(3p) 0.003992024 - 1.098034973 Hartree
58 C7 Val(2p) 1.095349219 - -0.013764172 Hartree
59 C7 Ryd(3p) 0.006183544 - 1.077886803 Hartree
60 C7 Val(2p) 0.960569009 - -0.103659318 Hartree
61 C7 Ryd(3p) 0.000954486 - 0.674776219 Hartree
62 C7 Ryd(3d) 0.000856990 - 2.531480135 Hartree
63 C7 Ryd(3d) 0.001649719 - 1.973731331 Hartree
64 C7 Ryd(3d) 0.000626050 - 1.917073266 Hartree
65 C7 Ryd(3d) 0.001111460 - 2.455452147 Hartree
66 C7 Ryd(3d) 0.000506795 - 2.345063550 Hartree
67 C8 Cor(1s) 1.999996354 - -10.183133793 Hartree
68 C8 Val(2s) 0.951260113 - -0.080235139 Hartree
69 C8 Ryd(3s) 0.000562321 - 1.293467728 Hartree
70 C8 Ryd(4s) 0.000060840 - 4.031770159 Hartree
71 C8 Val(2p) 1.114299686 - -0.012062175 Hartree
72 C8 Ryd(3p) 0.003275733 - 0.962553883 Hartree
73 C8 Val(2p) 1.136742742 - -0.022254384 Hartree
74 C8 Ryd(3p) 0.004170073 - 1.049990063 Hartree
75 C8 Val(2p) 1.087474332 - -0.103429397 Hartree
76 C8 Ryd(3p) 0.001036111 - 0.639394157 Hartree
77 C8 Ryd(3d) 0.001031075 - 2.384573665 Hartree
78 C8 Ryd(3d) 0.000449453 - 1.905292454 Hartree
79 C8 Ryd(3d) 0.000340469 - 1.853645429 Hartree
80 C8 Ryd(3d) 0.000731311 - 2.447063487 Hartree
81 C8 Ryd(3d) 0.000749195 - 2.293406807 Hartree
82 C9 Cor(1s) 1.999996347 - -10.186627120 Hartree
83 C9 Val(2s) 0.962195117 - -0.076512849 Hartree
84 C9 Ryd(3s) 0.000693337 - 1.287148594 Hartree
85 C9 Ryd(4s) 0.000071258 - 4.058183580 Hartree
86 C9 Val(2p) 1.080454477 - 0.009777692 Hartree
87 C9 Ryd(3p) 0.004508081 - 0.849881044 Hartree
88 C9 Val(2p) 1.174940817 - -0.028295079 Hartree
89 C9 Ryd(3p) 0.005080405 - 1.073602947 Hartree
90 C9 Val(2p) 0.954859422 - -0.092891418 Hartree
91 C9 Ryd(3p) 0.000471590 - 0.634705620 Hartree
92 C9 Ryd(3d) 0.000993348 - 2.389137132 Hartree
93 C9 Ryd(3d) 0.000674502 - 1.930341184 Hartree
94 C9 Ryd(3d) 0.000356197 - 1.829731658 Hartree
95 C9 Ryd(3d) 0.000808847 - 2.411721823 Hartree
96 C9 Ryd(3d) 0.000734595 - 2.290168667 Hartree
97 C10 Cor(1s) 1.999996510 - -10.198090740 Hartree
98 C10 Val(2s) 0.854670604 - -0.042898357 Hartree
99 C10 Ryd(3s) 0.001480256 - 1.184708471 Hartree
100 C10 Ryd(4s) 0.000173392 - 4.022560571 Hartree
101 C10 Val(2p) 0.913411556 - 0.025558432 Hartree
102 C10 Ryd(3p) 0.010292418 - 1.064583251 Hartree
103 C10 Val(2p) 1.080808159 - 0.010659079 Hartree
104 C10 Ryd(3p) 0.006593219 - 1.031624675 Hartree
105 C10 Val(2p) 1.062472239 - -0.091006487 Hartree
106 C10 Ryd(3p) 0.001298899 - 0.688849381 Hartree
107 C10 Ryd(3d) 0.001282728 - 2.572962945 Hartree
108 C10 Ryd(3d) 0.000790857 - 1.978605237 Hartree
109 C10 Ryd(3d) 0.000532985 - 1.957298966 Hartree
110 C10 Ryd(3d) 0.001027679 - 2.494696919 Hartree
111 C10 Ryd(3d) 0.000455488 - 2.375110320 Hartree
112 C11 Cor(1s) 1.999996297 - -10.184693480 Hartree
113 C11 Val(2s) 0.963259844 - -0.073565900 Hartree
114 C11 Ryd(3s) 0.000829638 - 1.196210840 Hartree
115 C11 Ryd(4s) 0.000075410 - 4.139621384 Hartree
116 C11 Val(2p) 1.109623498 - 0.002103464 Hartree
117 C11 Ryd(3p) 0.003548152 - 0.971935389 Hartree
118 C11 Val(2p) 1.162599082 - -0.016665400 Hartree
119 C11 Ryd(3p) 0.004857574 - 1.009926894 Hartree
120 C11 Val(2p) 0.950266826 - -0.091133949 Hartree
121 C11 Ryd(3p) 0.000344243 - 0.643368864 Hartree
122 C11 Ryd(3d) 0.001011551 - 2.387214470 Hartree
123 C11 Ryd(3d) 0.000589927 - 1.905930413 Hartree
124 C11 Ryd(3d) 0.000395898 - 1.856707571 Hartree
125 C11 Ryd(3d) 0.000803718 - 2.437481301 Hartree
126 C11 Ryd(3d) 0.000743798 - 2.289457467 Hartree
127 C12 Cor(1s) 1.999996359 - -10.185105963 Hartree
128 C12 Val(2s) 0.952848294 - -0.081459891 Hartree
129 C12 Ryd(3s) 0.000627842 - 1.292426956 Hartree
130 C12 Ryd(4s) 0.000061947 - 4.037894162 Hartree
131 C12 Val(2p) 1.088950655 - -0.003344629 Hartree
132 C12 Ryd(3p) 0.003373495 - 0.911122134 Hartree
133 C12 Val(2p) 1.161281616 - -0.031132391 Hartree
134 C12 Ryd(3p) 0.004173988 - 1.104142340 Hartree
135 C12 Val(2p) 1.073697323 - -0.103848564 Hartree
136 C12 Ryd(3p) 0.000902612 - 0.639490716 Hartree
137 C12 Ryd(3d) 0.001009067 - 2.393789817 Hartree
138 C12 Ryd(3d) 0.000493914 - 1.932848218 Hartree
139 C12 Ryd(3d) 0.000314324 - 1.826287330 Hartree
140 C12 Ryd(3d) 0.000775496 - 2.444552389 Hartree
141 C12 Ryd(3d) 0.000738118 - 2.290363867 Hartree
142 H13 Val(1s) 0.761729934 - 0.107631767 Hartree
143 H13 Ryd(2s) 0.000934704 - 0.655038141 Hartree
144 H14 Val(1s) 0.740888212 - 0.130587535 Hartree
145 H14 Ryd(2s) 0.002007595 - 0.634357629 Hartree
146 N15 Cor(1s) 1.999997832 - -14.358877295 Hartree
147 N15 Val(2s) 1.407047793 - -0.384359656 Hartree
148 N15 Ryd(3s) 0.006686021 - 1.864874002 Hartree
149 N15 Ryd(4s) 0.000018782 - 3.628531130 Hartree
150 N15 Val(2p) 1.202956878 - -0.119359182 Hartree
151 N15 Ryd(3p) 0.005084411 - 1.263492332 Hartree
152 N15 Val(2p) 1.506613066 - -0.159406900 Hartree
153 N15 Ryd(3p) 0.005845016 - 0.995561818 Hartree
154 N15 Val(2p) 1.057106332 - -0.174244394 Hartree
155 N15 Ryd(3p) 0.000876150 - 0.815010081 Hartree
156 N15 Ryd(3d) 0.002364841 - 2.458108896 Hartree
157 N15 Ryd(3d) 0.000816988 - 1.932208790 Hartree
158 N15 Ryd(3d) 0.002603835 - 1.940962814 Hartree
159 N15 Ryd(3d) 0.002433990 - 2.438130317 Hartree
160 N15 Ryd(3d) 0.001661439 - 2.254883424 Hartree
161 N16 Cor(1s) 1.999997780 - -14.353513959 Hartree
162 N16 Val(2s) 1.416144580 - -0.386358285 Hartree
163 N16 Ryd(3s) 0.006706899 - 1.839097466 Hartree
164 N16 Ryd(4s) 0.000020629 - 3.621046980 Hartree
165 N16 Val(2p) 1.190586359 - -0.116421134 Hartree
166 N16 Ryd(3p) 0.005045553 - 1.255260263 Hartree
167 N16 Val(2p) 1.500317294 - -0.155915897 Hartree
168 N16 Ryd(3p) 0.005631287 - 0.990703817 Hartree
169 N16 Val(2p) 1.090568476 - -0.173087170 Hartree
170 N16 Ryd(3p) 0.001059620 - 0.815634937 Hartree
171 N16 Ryd(3d) 0.002393277 - 2.460285186 Hartree
172 N16 Ryd(3d) 0.000659930 - 1.931615875 Hartree
173 N16 Ryd(3d) 0.002657855 - 1.947080980 Hartree
174 N16 Ryd(3d) 0.002404185 - 2.428092153 Hartree
175 N16 Ryd(3d) 0.001665451 - 2.256485924 Hartree
176 C17 Cor(1s) 1.999996607 - -10.203946378 Hartree
177 C17 Val(2s) 0.865038106 - -0.049443082 Hartree
178 C17 Ryd(3s) 0.001426579 - 1.138293487 Hartree
179 C17 Ryd(4s) 0.000171618 - 4.069734666 Hartree
180 C17 Val(2p) 0.912286218 - 0.020841072 Hartree
181 C17 Ryd(3p) 0.010202883 - 1.055809984 Hartree
182 C17 Val(2p) 1.085496165 - 0.009829130 Hartree
183 C17 Ryd(3p) 0.006660608 - 1.028638464 Hartree
184 C17 Val(2p) 1.010296798 - -0.090700165 Hartree
185 C17 Ryd(3p) 0.000781794 - 0.686122769 Hartree
186 C17 Ryd(3d) 0.001269203 - 2.554119109 Hartree
187 C17 Ryd(3d) 0.000865966 - 1.965043060 Hartree
188 C17 Ryd(3d) 0.000584007 - 1.958430444 Hartree
189 C17 Ryd(3d) 0.001063257 - 2.489297360 Hartree
190 C17 Ryd(3d) 0.000468828 - 2.366203117 Hartree
191 C18 Cor(1s) 1.999996336 - -10.178883952 Hartree
192 C18 Val(2s) 0.967874208 - -0.074966512 Hartree
193 C18 Ryd(3s) 0.000681618 - 1.154264232 Hartree
194 C18 Ryd(4s) 0.000072144 - 4.165501115 Hartree
195 C18 Val(2p) 1.115292256 - 0.001083805 Hartree
196 C18 Ryd(3p) 0.003410136 - 0.982497435 Hartree
197 C18 Val(2p) 1.157225052 - -0.013114229 Hartree
198 C18 Ryd(3p) 0.004461482 - 0.984425043 Hartree
199 C18 Val(2p) 0.975308324 - -0.089339845 Hartree
200 C18 Ryd(3p) 0.000459111 - 0.645968324 Hartree
201 C18 Ryd(3d) 0.001027440 - 2.382160185 Hartree
202 C18 Ryd(3d) 0.000476052 - 1.901470853 Hartree
203 C18 Ryd(3d) 0.000384204 - 1.863871216 Hartree
204 C18 Ryd(3d) 0.000804740 - 2.428215604 Hartree
205 C18 Ryd(3d) 0.000749304 - 2.277426317 Hartree
206 C19 Cor(1s) 1.999996357 - -10.183908755 Hartree
207 C19 Val(2s) 0.967900545 - -0.083566648 Hartree
208 C19 Ryd(3s) 0.000510004 - 1.340780458 Hartree
209 C19 Ryd(4s) 0.000053425 - 3.951396814 Hartree
210 C19 Val(2p) 1.081650043 - 0.008514470 Hartree
211 C19 Ryd(3p) 0.004222952 - 0.775295837 Hartree
212 C19 Val(2p) 1.173424567 - -0.025806921 Hartree
213 C19 Ryd(3p) 0.004926596 - 1.074100436 Hartree
214 C19 Val(2p) 0.999006973 - -0.093370420 Hartree
215 C19 Ryd(3p) 0.000564973 - 0.631461046 Hartree
216 C19 Ryd(3d) 0.000950200 - 2.378718430 Hartree
217 C19 Ryd(3d) 0.000541584 - 1.938225885 Hartree
218 C19 Ryd(3d) 0.000359333 - 1.827619340 Hartree
219 C19 Ryd(3d) 0.000914321 - 2.388366268 Hartree
220 C19 Ryd(3d) 0.000724467 - 2.259884480 Hartree
221 C20 Cor(1s) 1.999996385 - -10.185119555 Hartree
222 C20 Val(2s) 0.970646766 - -0.087627207 Hartree
223 C20 Ryd(3s) 0.000428672 - 1.315172974 Hartree
224 C20 Ryd(4s) 0.000047603 - 3.969002450 Hartree
225 C20 Val(2p) 1.192473674 - -0.032693442 Hartree
226 C20 Ryd(3p) 0.004899173 - 1.126579165 Hartree
227 C20 Val(2p) 1.060135743 - 0.012345179 Hartree
228 C20 Ryd(3p) 0.003932788 - 0.708610848 Hartree
229 C20 Val(2p) 0.992782474 - -0.094340982 Hartree
230 C20 Ryd(3p) 0.000774810 - 0.630578813 Hartree
231 C20 Ryd(3d) 0.000805468 - 2.387908593 Hartree
232 C20 Ryd(3d) 0.000332111 - 1.805597585 Hartree
233 C20 Ryd(3d) 0.000533579 - 1.949577583 Hartree
234 C20 Ryd(3d) 0.001060235 - 2.359961839 Hartree
235 C20 Ryd(3d) 0.000734220 - 2.247276954 Hartree
236 C21 Cor(1s) 1.999996354 - -10.183762204 Hartree
237 C21 Val(2s) 0.967390468 - -0.083761465 Hartree
238 C21 Ryd(3s) 0.000452268 - 1.353194738 Hartree
239 C21 Ryd(4s) 0.000051454 - 3.932206039 Hartree
240 C21 Val(2p) 1.106870733 - -0.001651087 Hartree
241 C21 Ryd(3p) 0.004349085 - 0.851789162 Hartree
242 C21 Val(2p) 1.149464813 - -0.017508690 Hartree
243 C21 Ryd(3p) 0.004750286 - 0.995240679 Hartree
244 C21 Val(2p) 1.003201562 - -0.093827251 Hartree
245 C21 Ryd(3p) 0.000594589 - 0.630319486 Hartree
246 C21 Ryd(3d) 0.001034622 - 2.365862726 Hartree
247 C21 Ryd(3d) 0.000476060 - 1.904823361 Hartree
248 C21 Ryd(3d) 0.000410283 - 1.857803401 Hartree
249 C21 Ryd(3d) 0.000819237 - 2.394372055 Hartree
250 C21 Ryd(3d) 0.000734876 - 2.260203398 Hartree
251 C22 Cor(1s) 1.999996390 - -10.181225812 Hartree
252 C22 Val(2s) 0.967449504 - -0.078726295 Hartree
253 C22 Ryd(3s) 0.000570708 - 1.244608478 Hartree
254 C22 Ryd(4s) 0.000069423 - 4.083762222 Hartree
255 C22 Val(2p) 1.082679121 - 0.008772765 Hartree
256 C22 Ryd(3p) 0.004397270 - 0.852485050 Hartree
257 C22 Val(2p) 1.173348535 - -0.025608108 Hartree
258 C22 Ryd(3p) 0.004746466 - 1.057056355 Hartree
259 C22 Val(2p) 0.979209108 - -0.091606212 Hartree
260 C22 Ryd(3p) 0.000610898 - 0.636953692 Hartree
261 C22 Ryd(3d) 0.001020838 - 2.388596310 Hartree
262 C22 Ryd(3d) 0.000511142 - 1.927308726 Hartree
263 C22 Ryd(3d) 0.000363117 - 1.834360229 Hartree
264 C22 Ryd(3d) 0.000802400 - 2.398736133 Hartree
265 C22 Ryd(3d) 0.000738330 - 2.277447794 Hartree
266 H23 Val(1s) 0.752752434 - 0.121618122 Hartree
267 H23 Ryd(2s) 0.001851173 - 0.597778994 Hartree
268 H24 Val(1s) 0.761115612 - 0.114924057 Hartree
269 H24 Ryd(2s) 0.000817882 - 0.583614457 Hartree
270 H25 Val(1s) 0.762775565 - 0.113477237 Hartree
271 H25 Ryd(2s) 0.000805882 - 0.582268581 Hartree
272 H26 Val(1s) 0.761754269 - 0.115542837 Hartree
273 H26 Ryd(2s) 0.000878721 - 0.585524278 Hartree
274 H27 Val(1s) 0.742918801 - 0.133578691 Hartree
275 H27 Ryd(2s) 0.002004055 - 0.640084557 Hartree
276 H28 Val(1s) 0.751203256 - 0.118534884 Hartree
277 H28 Ryd(2s) 0.001838774 - 0.594337952 Hartree
278 H29 Val(1s) 0.761160959 - 0.107916680 Hartree
279 H29 Ryd(2s) 0.000874310 - 0.653083924 Hartree
280 H30 Val(1s) 0.770873786 - 0.077385912 Hartree
281 H30 Ryd(2s) 0.001844226 - 0.665675199 Hartree
282 H31 Val(1s) 0.764183267 - 0.079124924 Hartree
283 H31 Ryd(2s) 0.000538005 - 0.646831885 Hartree
284 H32 Val(1s) 0.773611075 - 0.076009460 Hartree
285 H32 Ryd(2s) 0.002080139 - 0.659309807 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994380 - -10.227181397 Hartree
2 CR(1)N2 s(100.00%) 1.999999798 - -14.365838136 Hartree
3 CR(1)C3 s(100.00%) 1.999994379 - -10.227302654 Hartree
4 CR(1)C7 s(100.00%) 1.999996312 - -10.234756271 Hartree
5 CR(1)C8 s(100.00%) 1.999996354 - -10.183133793 Hartree
6 CR(1)C9 s(100.00%) 1.999996347 - -10.186627120 Hartree
7 CR(1)C10 s(100.00%) 1.999996510 - -10.198090740 Hartree
8 CR(1)C11 s(100.00%) 1.999996297 - -10.184693480 Hartree
9 CR(1)C12 s(100.00%) 1.999996359 - -10.185105963 Hartree
10 CR(1)N15 s(100.00%) 1.999997832 - -14.358877295 Hartree
11 CR(1)N16 s(100.00%) 1.999997780 - -14.353513959 Hartree
12 CR(1)C17 s(100.00%) 1.999996607 - -10.203946378 Hartree
13 CR(1)C18 s(100.00%) 1.999996336 - -10.178883952 Hartree
14 CR(1)C19 s(100.00%) 1.999996357 - -10.183908755 Hartree
15 CR(1)C20 s(100.00%) 1.999996385 - -10.185119555 Hartree
16 CR(1)C21 s(100.00%) 1.999996354 - -10.183762204 Hartree
17 CR(1)C22 s(100.00%) 1.999996390 - -10.181225812 Hartree
18 LP(1)N2 s(0.12%)p99.99(99.88%)d0.04(0.00%) 1.706967032 - -0.237679777 Hartree
19 LP(1)N15 s(37.68%)p1.65(62.24%)d0.00(0.08%) 1.955357972 - -0.331977031 Hartree
20 LP(1)N16 s(38.91%)p1.57(61.01%)d0.00(0.08%) 1.957329725 - -0.332809816 Hartree
21 BD(1)C1(N2) 1s(24.44%)p3.09(75.43%)d0.01(0.14%) 0.759810421 - -0.027490607 Hartree
22 BD(1)N2(C1) 2s(31.89%)p2.13(68.06%)d0.00(0.05%) 1.242543269 - -0.267195197 Hartree
23 BD(1)C1(H30) 1s(25.26%)p2.95(74.65%)d0.00(0.09%) 1.238040819 - -0.140547590 Hartree
24 BD(1)H30(C1) 30s(100.00%) 0.770857609 - 0.080058214 Hartree
25 BD(1)C1(H31) 1s(25.07%)p2.99(74.84%)d0.00(0.09%) 1.231174953 - -0.136614805 Hartree
26 BD(1)H31(C1) 31s(100.00%) 0.764183157 - 0.079344558 Hartree
27 BD(1)C1(H32) 1s(25.30%)p2.95(74.62%)d0.00(0.09%) 1.237872159 - -0.140914811 Hartree
28 BD(1)H32(C1) 32s(100.00%) 0.773589270 - 0.079091749 Hartree
29 BD(1)N2(C3) 2s(31.93%)p2.13(68.03%)d0.00(0.05%) 1.242731582 - -0.267476232 Hartree
30 BD(1)C3(N2) 3s(24.43%)p3.09(75.44%)d0.01(0.14%) 0.759703116 - -0.027726172 Hartree
31 BD(1)N2(C7) 2s(35.98%)p1.78(63.95%)d0.00(0.07%) 1.229335863 - -0.240321165 Hartree
32 BD(1)C7(N2) 7s(29.91%)p2.34(70.00%)d0.00(0.10%) 0.785174048 - 0.031223489 Hartree
33 BD(1)C3(H4) 3s(25.28%)p2.95(74.63%)d0.00(0.09%) 1.238131083 - -0.140626264 Hartree
34 BD(1)H4(C3) 4s(100.00%) 0.770762044 - 0.080169136 Hartree
35 BD(1)C3(H5) 3s(25.31%)p2.95(74.60%)d0.00(0.09%) 1.238026261 - -0.140974343 Hartree
36 BD(1)H5(C3) 5s(100.00%) 0.773369926 - 0.079266317 Hartree
37 BD(1)C3(H6) 3s(25.05%)p2.99(74.86%)d0.00(0.09%) 1.231290778 - -0.136666421 Hartree
38 BD(1)H6(C3) 6s(100.00%) 0.764069926 - 0.079319953 Hartree
39 BD(1)C7(C8) 7s(35.14%)p1.84(64.81%)d0.00(0.05%) 1.021434068 - -0.023229332 Hartree
40 BD(1)C8(C7) 8s(34.14%)p1.93(65.79%)d0.00(0.07%) 0.974061755 - -0.001873216 Hartree
41 BD(2)C7(C8) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.960290966 - -0.103735213 Hartree
42 BD(2)C8(C7) 8s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.087854382 - -0.103545170 Hartree
43 BD(1)C7(C12) 7s(34.85%)p1.87(65.10%)d0.00(0.05%) 1.021923561 - -0.025875408 Hartree
44 BD(1)C12(C7) 12s(34.00%)p1.94(65.93%)d0.00(0.07%) 0.974448171 - -0.005133163 Hartree
45 BD(1)C8(C9) 8s(36.48%)p1.74(63.46%)d0.00(0.06%) 1.000764492 - 0.013112377 Hartree
46 BD(1)C9(C8) 9s(36.06%)p1.77(63.87%)d0.00(0.06%) 0.988074868 - 0.018361513 Hartree
47 BD(1)C8(H29) 8s(29.30%)p2.41(70.63%)d0.00(0.07%) 1.231581255 - -0.109246046 Hartree
48 BD(1)H29(C8) 29s(100.00%) 0.761160234 - 0.108454104 Hartree
49 BD(1)C9(C10) 9s(35.04%)p1.85(64.89%)d0.00(0.07%) 0.991672814 - 0.009557193 Hartree
50 BD(1)C10(C9) 10s(34.49%)p1.90(65.46%)d0.00(0.05%) 1.006312934 - 0.002296535 Hartree
51 BD(2)C9(C10) 9s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.955031305 - -0.092418949 Hartree
52 BD(2)C10(C9) 10s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.062694002 - -0.092299550 Hartree
53 BD(1)C9(H28) 9s(28.83%)p2.47(71.10%)d0.00(0.07%) 1.242207147 - -0.105937490 Hartree
54 BD(1)H28(C9) 28s(100.00%) 0.751196750 - 0.120130319 Hartree
55 BD(1)C10(C11) 10s(36.02%)p1.78(63.94%)d0.00(0.05%) 1.012669728 - -0.004323672 Hartree
56 BD(1)C11(C10) 11s(34.26%)p1.92(65.67%)d0.00(0.07%) 0.998505984 - 0.009611721 Hartree
57 BD(1)C10(N15) 10s(29.34%)p2.41(70.57%)d0.00(0.09%) 0.833334840 - 0.006344920 Hartree
58 BD(1)N15(C10) 15s(32.45%)p2.08(67.40%)d0.00(0.15%) 1.173622788 - -0.196356893 Hartree
59 BD(1)C11(C12) 11s(36.36%)p1.75(63.58%)d0.00(0.06%) 0.987402416 - 0.023793690 Hartree
60 BD(1)C12(C11) 12s(36.76%)p1.72(63.18%)d0.00(0.06%) 1.001066690 - 0.015430612 Hartree
61 BD(2)C11(C12) 11s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.950524837 - -0.090367655 Hartree
62 BD(2)C12(C11) 12s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.074098456 - -0.103907190 Hartree
63 BD(1)C11(H14) 11s(29.32%)p2.41(70.61%)d0.00(0.07%) 1.253778601 - -0.104993090 Hartree
64 BD(1)H14(C11) 14s(100.00%) 0.740875898 - 0.132827831 Hartree
65 BD(1)C12(H13) 12s(29.17%)p2.43(70.76%)d0.00(0.07%) 1.231671523 - -0.109610531 Hartree
66 BD(1)H13(C12) 13s(100.00%) 0.761728916 - 0.108268098 Hartree
67 BD(1)N15(N16) 15s(30.06%)p2.32(69.74%)d0.01(0.20%) 1.000893910 - -0.111221824 Hartree
68 BD(1)N16(N15) 16s(29.87%)p2.34(69.93%)d0.01(0.21%) 0.993149559 - -0.106627513 Hartree
69 BD(2)N15(N16) 15s(0.00%)p1.00(99.72%)d0.00(0.28%) 1.059685033 - -0.171288352 Hartree
70 BD(2)N16(N15) 16s(0.00%)p1.00(99.73%)d0.00(0.27%) 1.093190247 - -0.170458766 Hartree
71 BD(1)N16(C17) 16s(31.42%)p2.18(68.43%)d0.00(0.15%) 1.169816141 - -0.195331615 Hartree
72 BD(1)C17(N16) 17s(28.66%)p2.49(71.24%)d0.00(0.09%) 0.837830828 - -0.001905756 Hartree
73 BD(1)C17(C18) 17s(36.39%)p1.75(63.56%)d0.00(0.05%) 1.017493975 - -0.006390059 Hartree
74 BD(1)C18(C17) 18s(34.16%)p1.93(65.77%)d0.00(0.07%) 0.993133100 - 0.013187104 Hartree
75 BD(1)C17(C22) 17s(34.80%)p1.87(65.15%)d0.00(0.05%) 1.010758628 - -0.000197023 Hartree
76 BD(1)C22(C17) 22s(34.93%)p1.86(65.00%)d0.00(0.07%) 0.987262362 - 0.012428979 Hartree
77 BD(2)C17(C22) 17s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.010403333 - -0.091683113 Hartree
78 BD(2)C22(C17) 22s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.979522961 - -0.091511492 Hartree
79 BD(1)C18(C19) 18s(36.12%)p1.77(63.81%)d0.00(0.06%) 0.998043362 - 0.018129832 Hartree
80 BD(1)C19(C18) 19s(35.66%)p1.80(64.27%)d0.00(0.07%) 0.994446690 - 0.015668951 Hartree
81 BD(2)C18(C19) 18s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.975642255 - -0.088952530 Hartree
82 BD(2)C19(C18) 19s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.999464957 - -0.094103823 Hartree
83 BD(1)C18(H27) 18s(29.65%)p2.37(70.28%)d0.00(0.07%) 1.253409823 - -0.101745739 Hartree
84 BD(1)H27(C18) 27s(100.00%) 0.742905608 - 0.135897989 Hartree
85 BD(1)C19(C20) 19s(35.27%)p1.83(64.67%)d0.00(0.06%) 0.998809295 - 0.006528385 Hartree
86 BD(1)C20(C19) 20s(35.30%)p1.83(64.64%)d0.00(0.06%) 0.998013653 - 0.007025957 Hartree
87 BD(1)C19(H26) 19s(29.00%)p2.45(70.92%)d0.00(0.07%) 1.234622274 - -0.104661263 Hartree
88 BD(1)H26(C19) 26s(100.00%) 0.761752124 - 0.116452248 Hartree
89 BD(1)C20(C21) 20s(35.47%)p1.82(64.47%)d0.00(0.06%) 0.996943938 - 0.009358380 Hartree
90 BD(1)C21(C20) 21s(35.41%)p1.82(64.53%)d0.00(0.06%) 0.999209727 - 0.008541750 Hartree
91 BD(2)C20(C21) 20s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.993258593 - -0.095040926 Hartree
92 BD(2)C21(C20) 21s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.003656847 - -0.094458865 Hartree
93 BD(1)C20(H25) 20s(29.16%)p2.43(70.76%)d0.00(0.08%) 1.233238424 - -0.105933020 Hartree
94 BD(1)H25(C20) 25s(100.00%) 0.762773976 - 0.114258731 Hartree
95 BD(1)C21(C22) 21s(35.40%)p1.82(64.53%)d0.00(0.07%) 0.994732710 - 0.012432432 Hartree
96 BD(1)C22(C21) 22s(35.82%)p1.79(64.12%)d0.00(0.06%) 0.998386168 - 0.012369813 Hartree
97 BD(1)C21(H24) 21s(29.12%)p2.43(70.80%)d0.00(0.07%) 1.234729921 - -0.105570431 Hartree
98 BD(1)H24(C21) 24s(100.00%) 0.761113950 - 0.115724267 Hartree
99 BD(1)C22(H23) 22s(29.19%)p2.42(70.74%)d0.00(0.07%) 1.242202512 - -0.103216805 Hartree
100 BD(1)H23(C22) 23s(100.00%) 0.752745337 - 0.123284119 Hartree
101 RY(1)C1 s(0.71%)p99.99(92.41%)d9.64(6.88%) 0.002705121 - 0.899379830 Hartree
102 RY(2)C1 s(0.26%)p99.99(27.27%)d99.99(72.47%) 0.001479798 - 1.664342938 Hartree
103 RY(3)C1 s(35.52%)p1.74(61.87%)d0.07(2.61%) 0.000751352 - 0.767366176 Hartree
104 RY(4)C1 s(1.98%)p35.45(70.37%)d13.93(27.64%) 0.000224827 - 1.001591583 Hartree
105 RY(5)C1 s(31.31%)p0.70(21.80%)d1.50(46.89%) 0.000112957 - 1.790457612 Hartree
106 RY(6)C1 s(4.05%)p0.97(3.92%)d22.75(92.03%) 0.000016352 - 2.160555886 Hartree
107 RY(7)C1 s(21.84%)p0.12(2.73%)d3.45(75.43%) 0.000010839 - 2.350054635 Hartree
108 RY(8)C1 s(19.06%)p0.08(1.51%)d4.17(79.43%) 0.000009008 - 2.297482852 Hartree
109 RY(9)C1 s(43.63%)p0.02(1.02%)d1.27(55.35%) 0.000002292 - 2.925574901 Hartree
110 RY(10)C1 s(41.57%)p0.42(17.56%)d0.98(40.87%) 0.000001055 - 1.725302829 Hartree
111 RY(1)N2 s(0.18%)p99.99(99.79%)d0.21(0.04%) 0.004865087 - 0.891504294 Hartree
112 RY(2)N2 s(0.00%)p1.00(80.66%)d0.24(19.34%) 0.001612420 - 1.755998013 Hartree
113 RY(3)N2 s(22.72%)p1.72(39.08%)d1.68(38.20%) 0.000897266 - 1.814883411 Hartree
114 RY(4)N2 s(69.97%)p0.41(28.53%)d0.02(1.49%) 0.000553455 - 1.819031827 Hartree
115 RY(5)N2 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000356064 - 1.913225852 Hartree
116 RY(6)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000296232 - 1.889218876 Hartree
117 RY(7)N2 s(13.02%)p2.33(30.28%)d4.35(56.70%) 0.000116910 - 2.040439036 Hartree
118 RY(8)N2 s(0.00%)p1.00(19.38%)d4.16(80.62%) 0.000070927 - 2.098644787 Hartree
119 RY(9)N2 s(57.75%)p0.01(0.70%)d0.72(41.55%) 0.000007855 - 3.041756884 Hartree
120 RY(10)N2 s(36.45%)p0.04(1.64%)d1.70(61.91%) 0.000002510 - 2.720015654 Hartree
121 RY(1)C3 s(0.69%)p99.99(92.48%)d9.95(6.83%) 0.002700197 - 0.897761538 Hartree
122 RY(2)C3 s(0.26%)p99.99(26.95%)d99.99(72.78%) 0.001477149 - 1.668944824 Hartree
123 RY(3)C3 s(35.37%)p1.75(62.02%)d0.07(2.61%) 0.000753053 - 0.766071010 Hartree
124 RY(4)C3 s(1.86%)p38.04(70.86%)d14.65(27.28%) 0.000227861 - 0.994503076 Hartree
125 RY(5)C3 s(31.40%)p0.68(21.36%)d1.50(47.24%) 0.000112384 - 1.800875936 Hartree
126 RY(6)C3 s(3.18%)p1.32(4.20%)d29.15(92.62%) 0.000017520 - 2.142393078 Hartree
127 RY(7)C3 s(24.54%)p0.10(2.52%)d2.97(72.94%) 0.000010662 - 2.405573927 Hartree
128 RY(8)C3 s(17.09%)p0.08(1.37%)d4.77(81.55%) 0.000008855 - 2.254920351 Hartree
129 RY(9)C3 s(43.16%)p0.02(0.94%)d1.30(55.90%) 0.000002276 - 2.927484109 Hartree
130 RY(10)C3 s(42.39%)p0.42(17.76%)d0.94(39.85%) 0.000001016 - 1.723190695 Hartree
131 RY(1)H4 s(100.00%) 0.001827126 - 0.662718600 Hartree
132 RY(1)H5 s(100.00%) 0.002066285 - 0.655839269 Hartree
133 RY(1)H6 s(100.00%) 0.000541872 - 0.646665692 Hartree
134 RY(1)C7 s(0.00%)p1.00(94.78%)d0.06(5.22%) 0.006534997 - 1.182477971 Hartree
135 RY(2)C7 s(4.37%)p19.24(84.05%)d2.65(11.58%) 0.003576667 - 1.356270510 Hartree
136 RY(3)C7 s(0.37%)p77.23(28.88%)d99.99(70.75%) 0.002444484 - 1.591474609 Hartree
137 RY(4)C7 s(0.01%)p98.31(1.47%)d99.99(98.52%) 0.000736489 - 1.897441099 Hartree
138 RY(5)C7 s(89.69%)p0.08(7.40%)d0.03(2.91%) 0.000449554 - 0.943014175 Hartree
139 RY(6)C7 s(0.47%)p99.99(69.02%)d65.01(30.51%) 0.000339074 - 1.091636386 Hartree
140 RY(7)C7 s(0.76%)p6.95(5.25%)d99.99(93.99%) 0.000116592 - 2.438293564 Hartree
141 RY(8)C7 s(57.15%)p0.09(5.38%)d0.66(37.46%) 0.000106411 - 3.225654414 Hartree
142 RY(9)C7 s(45.16%)p0.08(3.51%)d1.14(51.33%) 0.000035019 - 3.195637386 Hartree
143 RY(10)C7 s(2.12%)p0.18(0.38%)d45.97(97.50%) 0.000003537 - 2.327847901 Hartree
144 RY(1)C8 s(0.08%)p99.99(92.58%)d87.06(7.34%) 0.003822381 - 1.285525203 Hartree
145 RY(2)C8 s(0.26%)p99.99(97.75%)d7.58(1.99%) 0.002298508 - 0.903950702 Hartree
146 RY(3)C8 s(0.02%)p99.99(94.82%)d99.99(5.17%) 0.000903237 - 0.682625237 Hartree
147 RY(4)C8 s(0.01%)p1.00(2.07%)d47.32(97.92%) 0.000522554 - 1.924675570 Hartree
148 RY(5)C8 s(99.60%)p0.00(0.28%)d0.00(0.12%) 0.000217041 - 1.085959285 Hartree
149 RY(6)C8 s(14.57%)p0.14(2.05%)d5.72(83.39%) 0.000084453 - 2.641856482 Hartree
150 RY(7)C8 s(77.55%)p0.02(1.61%)d0.27(20.84%) 0.000037851 - 3.763324214 Hartree
151 RY(8)C8 s(0.02%)p99.99(3.13%)d99.99(96.85%) 0.000021545 - 1.791751263 Hartree
152 RY(9)C8 s(7.53%)p0.70(5.28%)d11.58(87.19%) 0.000011053 - 2.393599846 Hartree
153 RY(10)C8 s(0.44%)p1.32(0.58%)d99.99(98.97%) 0.000002945 - 2.371460990 Hartree
154 RY(1)C9 s(0.28%)p99.99(94.64%)d18.18(5.08%) 0.005068899 - 1.268866686 Hartree
155 RY(2)C9 s(0.64%)p99.99(98.01%)d2.11(1.35%) 0.003012610 - 0.787779000 Hartree
156 RY(3)C9 s(0.00%)p1.00(1.96%)d49.90(98.03%) 0.000884605 - 1.928518966 Hartree
157 RY(4)C9 s(0.01%)p99.99(92.64%)d99.99(7.34%) 0.000424589 - 0.698701103 Hartree
158 RY(5)C9 s(88.83%)p0.01(0.46%)d0.12(10.71%) 0.000291953 - 1.239656790 Hartree
159 RY(6)C9 s(9.16%)p0.21(1.95%)d9.70(88.88%) 0.000083076 - 2.238864747 Hartree
160 RY(7)C9 s(91.25%)p0.01(0.47%)d0.09(8.28%) 0.000049451 - 4.011319431 Hartree
161 RY(8)C9 s(8.00%)p0.57(4.55%)d10.94(87.45%) 0.000019896 - 2.416190885 Hartree
162 RY(9)C9 s(0.08%)p67.48(5.42%)d99.99(94.50%) 0.000018892 - 1.773154178 Hartree
163 RY(10)C9 s(1.82%)p0.04(0.07%)d53.93(98.11%) 0.000001887 - 2.374086541 Hartree
164 RY(1)C10 s(2.89%)p31.57(91.33%)d2.00(5.78%) 0.010042187 - 1.137091452 Hartree
165 RY(2)C10 s(0.81%)p99.99(98.89%)d0.38(0.31%) 0.005985738 - 1.062072182 Hartree
166 RY(3)C10 s(64.38%)p0.05(3.42%)d0.50(32.20%) 0.001484353 - 1.642816904 Hartree
167 RY(4)C10 s(0.00%)p1.00(64.72%)d0.55(35.28%) 0.001192295 - 1.146621725 Hartree
168 RY(5)C10 s(0.00%)p1.00(18.44%)d4.42(81.56%) 0.000647427 - 1.714139398 Hartree
169 RY(6)C10 s(0.00%)p1.00(16.86%)d4.93(83.14%) 0.000561955 - 1.765331406 Hartree
170 RY(7)C10 s(20.59%)p0.13(2.65%)d3.73(76.76%) 0.000176370 - 2.287382562 Hartree
171 RY(8)C10 s(57.12%)p0.02(1.39%)d0.73(41.48%) 0.000154966 - 2.960617444 Hartree
172 RY(9)C10 s(49.60%)p0.05(2.31%)d0.97(48.09%) 0.000030514 - 3.266474722 Hartree
173 RY(10)C10 s(4.75%)p0.01(0.06%)d20.04(95.19%) 0.000003170 - 2.378747375 Hartree
174 RY(1)C11 s(0.07%)p99.99(93.70%)d88.98(6.23%) 0.004146570 - 1.238163719 Hartree
175 RY(2)C11 s(0.45%)p99.99(97.89%)d3.71(1.66%) 0.002929991 - 0.891858926 Hartree
176 RY(3)C11 s(0.00%)p1.00(4.89%)d19.45(95.11%) 0.000730232 - 1.888137866 Hartree
177 RY(4)C11 s(93.70%)p0.01(0.93%)d0.06(5.37%) 0.000439465 - 1.182862768 Hartree
178 RY(5)C11 s(0.02%)p99.99(86.55%)d99.99(13.42%) 0.000327375 - 0.775070554 Hartree
179 RY(6)C11 s(13.02%)p0.06(0.75%)d6.62(86.22%) 0.000085237 - 2.473587142 Hartree
180 RY(7)C11 s(89.32%)p0.00(0.21%)d0.12(10.47%) 0.000039309 - 4.055554250 Hartree
181 RY(8)C11 s(2.54%)p2.59(6.59%)d35.74(90.87%) 0.000024696 - 2.222291940 Hartree
182 RY(9)C11 s(0.00%)p1.00(8.59%)d10.64(91.41%) 0.000012734 - 1.742240077 Hartree
183 RY(10)C11 s(0.94%)p0.09(0.09%)d99.99(98.98%) 0.000001712 - 2.350780898 Hartree
184 RY(1)C12 s(0.05%)p99.99(92.48%)d99.99(7.47%) 0.003887665 - 1.288547563 Hartree
185 RY(2)C12 s(0.14%)p99.99(98.02%)d13.17(1.84%) 0.002348579 - 0.907743575 Hartree
186 RY(3)C12 s(0.03%)p99.99(96.15%)d99.99(3.82%) 0.000763056 - 0.663722675 Hartree
187 RY(4)C12 s(0.02%)p16.49(0.26%)d99.99(99.72%) 0.000525754 - 1.949800357 Hartree
188 RY(5)C12 s(99.17%)p0.00(0.16%)d0.01(0.67%) 0.000269426 - 1.100363126 Hartree
189 RY(6)C12 s(14.85%)p0.14(2.03%)d5.60(83.11%) 0.000089403 - 2.632322424 Hartree
190 RY(7)C12 s(69.82%)p0.04(2.54%)d0.40(27.64%) 0.000041889 - 3.574628718 Hartree
191 RY(8)C12 s(0.02%)p99.99(3.60%)d99.99(96.39%) 0.000021644 - 1.785567796 Hartree
192 RY(9)C12 s(14.75%)p0.33(4.89%)d5.45(80.37%) 0.000014434 - 2.598779567 Hartree
193 RY(10)C12 s(1.25%)p0.02(0.03%)d79.11(98.72%) 0.000001999 - 2.354876924 Hartree
194 RY(1)H13 s(100.00%) 0.000935721 - 0.654401810 Hartree
195 RY(1)H14 s(100.00%) 0.002019909 - 0.632117333 Hartree
196 RY(1)N15 s(35.65%)p1.50(53.54%)d0.30(10.80%) 0.007554110 - 1.159751500 Hartree
197 RY(2)N15 s(2.88%)p31.37(90.47%)d2.30(6.64%) 0.002594646 - 1.279841936 Hartree
198 RY(3)N15 s(0.00%)p1.00(2.78%)d34.96(97.22%) 0.001102312 - 1.950512250 Hartree
199 RY(4)N15 s(0.00%)p1.00(97.21%)d0.03(2.79%) 0.000602143 - 0.840479608 Hartree
200 RY(5)N15 s(32.49%)p1.50(48.71%)d0.58(18.80%) 0.000532767 - 1.695776513 Hartree
201 RY(6)N15 s(1.04%)p6.51(6.76%)d88.86(92.21%) 0.000088273 - 2.397389809 Hartree
202 RY(7)N15 s(25.54%)p0.03(0.74%)d2.89(73.73%) 0.000059516 - 2.244152084 Hartree
203 RY(8)N15 s(0.00%)p1.00(0.29%)d99.99(99.71%) 0.000010108 - 1.894359071 Hartree
204 RY(9)N15 s(83.95%)p0.00(0.18%)d0.19(15.87%) 0.000008981 - 3.330139330 Hartree
205 RY(10)N15 s(18.25%)p0.01(0.23%)d4.47(81.52%) 0.000002984 - 2.772835470 Hartree
206 RY(1)N16 s(36.38%)p1.44(52.54%)d0.30(11.08%) 0.007451180 - 1.162569681 Hartree
207 RY(2)N16 s(2.40%)p38.10(91.31%)d2.63(6.30%) 0.002508441 - 1.259502736 Hartree
208 RY(3)N16 s(0.00%)p1.00(88.46%)d0.13(11.54%) 0.000891603 - 0.941263350 Hartree
209 RY(4)N16 s(0.00%)p1.00(11.27%)d7.87(88.73%) 0.000850023 - 1.848974774 Hartree
210 RY(5)N16 s(31.98%)p1.51(48.27%)d0.62(19.76%) 0.000514874 - 1.693808698 Hartree
211 RY(6)N16 s(1.72%)p4.02(6.90%)d53.20(91.38%) 0.000084097 - 2.385007914 Hartree
212 RY(7)N16 s(24.47%)p0.05(1.22%)d3.04(74.31%) 0.000053458 - 2.218869489 Hartree
213 RY(8)N16 s(0.02%)p23.36(0.54%)d99.99(99.44%) 0.000010008 - 1.901843830 Hartree
214 RY(9)N16 s(89.04%)p0.00(0.15%)d0.12(10.81%) 0.000009368 - 3.412970171 Hartree
215 RY(10)N16 s(13.80%)p0.02(0.24%)d6.23(85.96%) 0.000002670 - 2.693938161 Hartree
216 RY(1)C17 s(2.41%)p38.08(91.93%)d2.34(5.65%) 0.010008613 - 1.132513605 Hartree
217 RY(2)C17 s(0.83%)p99.99(98.83%)d0.41(0.34%) 0.006109024 - 1.058269668 Hartree
218 RY(3)C17 s(65.98%)p0.05(3.03%)d0.47(30.99%) 0.001484070 - 1.589579789 Hartree
219 RY(4)C17 s(0.00%)p1.00(28.15%)d2.55(71.85%) 0.001064316 - 1.605761092 Hartree
220 RY(5)C17 s(0.00%)p1.00(2.28%)d42.88(97.72%) 0.000680481 - 1.927334340 Hartree
221 RY(6)C17 s(0.00%)p1.00(69.60%)d0.44(30.40%) 0.000380603 - 1.077455453 Hartree
222 RY(7)C17 s(36.96%)p0.04(1.45%)d1.67(61.59%) 0.000196277 - 2.295843838 Hartree
223 RY(8)C17 s(34.16%)p0.08(2.67%)d1.85(63.17%) 0.000164628 - 2.840232479 Hartree
224 RY(9)C17 s(55.87%)p0.04(2.10%)d0.75(42.03%) 0.000034769 - 3.407156303 Hartree
225 RY(10)C17 s(3.92%)p0.01(0.04%)d24.50(96.04%) 0.000002486 - 2.368248800 Hartree
226 RY(1)C18 s(0.07%)p99.99(92.75%)d99.99(7.18%) 0.003870650 - 1.261800943 Hartree
227 RY(2)C18 s(1.82%)p53.03(96.67%)d0.83(1.51%) 0.002685788 - 0.869479412 Hartree
228 RY(3)C18 s(0.00%)p1.00(7.91%)d11.64(92.09%) 0.000554610 - 1.844625683 Hartree
229 RY(4)C18 s(0.00%)p1.00(84.64%)d0.18(15.36%) 0.000418165 - 0.808383562 Hartree
230 RY(5)C18 s(90.09%)p0.03(2.74%)d0.08(7.17%) 0.000310003 - 1.178246579 Hartree
231 RY(6)C18 s(12.48%)p0.07(0.81%)d6.95(86.71%) 0.000088898 - 2.467259147 Hartree
232 RY(7)C18 s(91.62%)p0.00(0.42%)d0.09(7.96%) 0.000032154 - 4.056615687 Hartree
233 RY(8)C18 s(3.48%)p1.91(6.65%)d25.84(89.87%) 0.000024385 - 2.194078633 Hartree
234 RY(9)C18 s(0.00%)p1.00(7.50%)d12.34(92.50%) 0.000011569 - 1.757886619 Hartree
235 RY(10)C18 s(0.51%)p0.18(0.09%)d99.99(99.40%) 0.000001311 - 2.330468610 Hartree
236 RY(1)C19 s(0.12%)p99.99(92.45%)d60.68(7.43%) 0.004640573 - 1.282501358 Hartree
237 RY(2)C19 s(0.21%)p99.99(98.81%)d4.69(0.98%) 0.002417593 - 0.729274968 Hartree
238 RY(3)C19 s(0.00%)p1.00(1.49%)d66.24(98.51%) 0.000652190 - 1.940571729 Hartree
239 RY(4)C19 s(0.00%)p1.00(86.99%)d0.15(13.01%) 0.000352190 - 0.753902874 Hartree
240 RY(5)C19 s(97.40%)p0.00(0.16%)d0.03(2.44%) 0.000163243 - 1.073030001 Hartree
241 RY(6)C19 s(0.92%)p1.20(1.10%)d99.99(97.98%) 0.000121402 - 2.363861254 Hartree
242 RY(7)C19 s(98.60%)p0.00(0.06%)d0.01(1.34%) 0.000046434 - 4.198464715 Hartree
243 RY(8)C19 s(0.93%)p8.06(7.49%)d98.51(91.58%) 0.000010508 - 2.171981736 Hartree
244 RY(9)C19 s(0.00%)p1.00(11.57%)d7.64(88.43%) 0.000001478 - 1.703542692 Hartree
245 RY(10)C19 s(1.88%)p0.03(0.06%)d52.03(98.05%) 0.000001157 - 2.331055899 Hartree
246 RY(1)C20 s(0.15%)p99.99(92.20%)d50.84(7.65%) 0.004516096 - 1.279658409 Hartree
247 RY(2)C20 s(0.00%)p1.00(98.88%)d0.01(1.12%) 0.002191105 - 0.721605895 Hartree
248 RY(3)C20 s(0.00%)p1.00(6.25%)d15.00(93.75%) 0.000638192 - 1.865641243 Hartree
249 RY(4)C20 s(0.00%)p1.00(84.72%)d0.18(15.28%) 0.000524069 - 0.792437278 Hartree
250 RY(5)C20 s(0.65%)p1.83(1.18%)d99.99(98.17%) 0.000117040 - 2.348106219 Hartree
251 RY(6)C20 s(97.13%)p0.00(0.17%)d0.03(2.70%) 0.000102280 - 0.998288802 Hartree
252 RY(7)C20 s(98.33%)p0.00(0.01%)d0.02(1.66%) 0.000039513 - 4.227744130 Hartree
253 RY(8)C20 s(0.14%)p54.09(7.69%)d99.99(92.17%) 0.000003007 - 2.197190105 Hartree
254 RY(9)C20 s(0.00%)p1.00(9.08%)d10.02(90.92%) 0.000000555 - 1.728349114 Hartree
255 RY(10)C20 s(3.67%)p0.00(0.00%)d26.26(96.33%) 0.000000850 - 2.323518766 Hartree
256 RY(1)C21 s(0.08%)p99.99(92.49%)d97.91(7.44%) 0.004581763 - 1.282063357 Hartree
257 RY(2)C21 s(0.06%)p99.99(98.86%)d18.35(1.08%) 0.002372258 - 0.724755195 Hartree
258 RY(3)C21 s(0.00%)p1.00(1.91%)d51.22(98.09%) 0.000644611 - 1.930016893 Hartree
259 RY(4)C21 s(0.00%)p1.00(87.18%)d0.15(12.82%) 0.000379564 - 0.752914790 Hartree
260 RY(5)C21 s(67.11%)p0.01(0.62%)d0.48(32.28%) 0.000130210 - 1.467059084 Hartree
261 RY(6)C21 s(32.01%)p0.02(0.58%)d2.11(67.41%) 0.000110998 - 1.936623375 Hartree
262 RY(7)C21 s(98.82%)p0.00(0.04%)d0.01(1.14%) 0.000043670 - 4.232088396 Hartree
263 RY(8)C21 s(0.12%)p41.50(4.80%)d99.99(95.08%) 0.000006349 - 2.133454901 Hartree
264 RY(9)C21 s(0.00%)p1.00(10.95%)d8.13(89.05%) 0.000000764 - 1.710621759 Hartree
265 RY(10)C21 s(1.88%)p1.47(2.76%)d50.69(95.36%) 0.000000944 - 2.358523917 Hartree
266 RY(1)C22 s(0.19%)p99.99(94.52%)d27.26(5.29%) 0.004915634 - 1.260955767 Hartree
267 RY(2)C22 s(0.04%)p99.99(98.01%)d54.96(1.96%) 0.002675689 - 0.792908325 Hartree
268 RY(3)C22 s(0.00%)p1.00(17.37%)d4.76(82.63%) 0.000659454 - 1.718385959 Hartree
269 RY(4)C22 s(0.00%)p1.00(77.55%)d0.29(22.45%) 0.000492052 - 0.905116001 Hartree
270 RY(5)C22 s(88.56%)p0.00(0.18%)d0.13(11.26%) 0.000227975 - 1.205115029 Hartree
271 RY(6)C22 s(9.42%)p0.20(1.90%)d9.41(88.68%) 0.000091522 - 2.234194781 Hartree
272 RY(7)C22 s(86.07%)p0.01(0.87%)d0.15(13.07%) 0.000045617 - 3.933544517 Hartree
273 RY(8)C22 s(0.00%)p1.00(5.13%)d18.51(94.87%) 0.000017520 - 1.774998792 Hartree
274 RY(9)C22 s(14.55%)p0.32(4.60%)d5.55(80.84%) 0.000016278 - 2.508894451 Hartree
275 RY(10)C22 s(1.24%)p0.05(0.06%)d79.87(98.70%) 0.000001114 - 2.349963025 Hartree
276 RY(1)H23 s(100.00%) 0.001858270 - 0.596112997 Hartree
277 RY(1)H24 s(100.00%) 0.000819543 - 0.582814247 Hartree
278 RY(1)H25 s(100.00%) 0.000807471 - 0.581487087 Hartree
279 RY(1)H26 s(100.00%) 0.000880866 - 0.584614867 Hartree
280 RY(1)H27 s(100.00%) 0.002017249 - 0.637765259 Hartree
281 RY(1)H28 s(100.00%) 0.001845280 - 0.592742517 Hartree
282 RY(1)H29 s(100.00%) 0.000875035 - 0.652546500 Hartree
283 RY(1)H30 s(100.00%) 0.001860402 - 0.663002898 Hartree
284 RY(1)H31 s(100.00%) 0.000538115 - 0.646612250 Hartree
285 RY(1)H32 s(100.00%) 0.002101944 - 0.656227518 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999994380 - -10.227181397 Hartree
2 CR(1)N2 2 1.999999798 - -14.365838136 Hartree
3 CR(1)C3 3 1.999994379 - -10.227302654 Hartree
4 CR(1)C7 4 1.999996312 - -10.234756271 Hartree
5 CR(1)C8 5 1.999996354 - -10.183133793 Hartree
6 CR(1)C9 6 1.999996347 - -10.186627120 Hartree
7 CR(1)C10 7 1.999996510 - -10.198090740 Hartree
8 CR(1)C11 8 1.999996297 - -10.184693480 Hartree
9 CR(1)C12 9 1.999996359 - -10.185105963 Hartree
10 CR(1)N15 10 1.999997832 - -14.358877295 Hartree
11 CR(1)N16 11 1.999997780 - -14.353513959 Hartree
12 CR(1)C17 12 1.999996607 - -10.203946378 Hartree
13 CR(1)C18 13 1.999996336 - -10.178883952 Hartree
14 CR(1)C19 14 1.999996357 - -10.183908755 Hartree
15 CR(1)C20 15 1.999996385 - -10.185119555 Hartree
16 CR(1)C21 16 1.999996354 - -10.183762204 Hartree
17 CR(1)C22 17 1.999996390 - -10.181225812 Hartree
18 LP(1)N2 18 1.706967032 - -0.237679777 Hartree
19 LP(1)N15 19 1.955357972 - -0.331977031 Hartree
20 LP(1)N16 20 1.957329725 - -0.332809816 Hartree
21 BD(1)C1-N2 21, 22 1.989076267 - -0.647185416 Hartree
22 BD(1)C1-H30 23, 24 1.990770549 - -0.492168240 Hartree
23 BD(1)C1-H31 25, 26 1.990721646 - -0.499880051 Hartree
24 BD(1)C1-H32 27, 28 1.991356194 - -0.491737009 Hartree
25 BD(1)N2-C3 29, 30 1.989137744 - -0.647233490 Hartree
26 BD(1)N2-C7 31, 32 1.985984587 - -0.698287937 Hartree
27 BD(1)C3-H4 33, 34 1.990885376 - -0.492325062 Hartree
28 BD(1)C3-H5 35, 36 1.991474783 - -0.491894674 Hartree
29 BD(1)C3-H6 37, 38 1.990683667 - -0.499864261 Hartree
30 BD(1)C7-C8 39, 40 1.974483987 - -0.580426475 Hartree
31 BD(2)C7-C8 41, 42 1.611966145 - -0.239163605 Hartree
32 BD(1)C7-C12 43, 44 1.974673602 - -0.578975339 Hartree
33 BD(1)C8-C9 45, 46 1.978232817 - -0.580095847 Hartree
34 BD(1)C8-H29 47, 48 1.980612553 - -0.481976409 Hartree
35 BD(1)C9-C10 49, 50 1.976895004 - -0.572960483 Hartree
36 BD(2)C9-C10 51, 52 1.607812427 - -0.231076926 Hartree
37 BD(1)C9-H28 53, 54 1.980455437 - -0.473021558 Hartree
38 BD(1)C10-C11 55, 56 1.979437603 - -0.573345704 Hartree
39 BD(1)C10-N15 57, 58 1.980636003 - -0.657501279 Hartree
40 BD(1)C11-C12 59, 60 1.977552718 - -0.581422242 Hartree
41 BD(2)C11-C12 61, 62 1.739110612 - -0.242417397 Hartree
42 BD(1)C11-H14 63, 64 1.979475114 - -0.469613771 Hartree
43 BD(1)C12-H13 65, 66 1.980596609 - -0.482040096 Hartree
44 BD(1)N15-N16 67, 68 1.986563735 - -0.798583260 Hartree
45 BD(2)N15-N16 69, 70 1.908019215 - -0.340415346 Hartree
46 BD(1)N16-C17 71, 72 1.980305017 - -0.646988068 Hartree
47 BD(1)C17-C18 73, 74 1.979974651 - -0.574260004 Hartree
48 BD(1)C17-C22 75, 76 1.977423152 - -0.573639350 Hartree
49 BD(2)C17-C22 77, 78 1.615546750 - -0.231432724 Hartree
50 BD(1)C18-C19 79, 80 1.979341560 - -0.574345219 Hartree
51 BD(2)C18-C19 81, 82 1.680077604 - -0.234261762 Hartree
52 BD(1)C18-H27 83, 84 1.980593142 - -0.466903804 Hartree
53 BD(1)C19-C20 85, 86 1.981822527 - -0.572327801 Hartree
54 BD(1)C19-H26 87, 88 1.983501497 - -0.474823933 Hartree
55 BD(1)C20-C21 89, 90 1.981613409 - -0.574206012 Hartree
56 BD(2)C20-C21 91, 92 1.664237022 - -0.235030072 Hartree
57 BD(1)C20-H25 93, 94 1.984002594 - -0.477342405 Hartree
58 BD(1)C21-C22 95, 96 1.980308220 - -0.574244014 Hartree
59 BD(1)C21-H24 97, 98 1.983587008 - -0.476099379 Hartree
60 BD(1)C22-H23 99, 100 1.981612371 - -0.470596925 Hartree
61 BD*(1)C1-N2 0.013277422 - 0.352499613 Hartree
62 BD*(1)C1-H30 0.018127880 - 0.431678863 Hartree
63 BD*(1)C1-H31 0.004636464 - 0.442609804 Hartree
64 BD*(1)C1-H32 0.020105235 - 0.429913947 Hartree
65 BD*(1)N2-C3 0.013296954 - 0.352031086 Hartree
66 BD*(1)N2-C7 0.028525325 - 0.489190261 Hartree
67 BD*(1)C3-H4 0.018007751 - 0.431867934 Hartree
68 BD*(1)C3-H5 0.019921403 - 0.430186648 Hartree
69 BD*(1)C3-H6 0.004677037 - 0.442517794 Hartree
70 BD*(1)C7-C8 0.021011836 - 0.555323926 Hartree
71 BD*(2)C7-C8 0.436179203 β 0.031883223 Hartree
72 BD*(1)C7-C12 0.021698131 β 0.547966768 Hartree
73 BD*(1)C8-C9 0.010606544 β 0.611569737 Hartree
74 BD*(1)C8-H29 0.012128936 β 0.481184467 Hartree
75 BD*(1)C9-C10 0.021090744 β 0.584814211 Hartree
76 BD*(2)C9-C10 0.409912881 β 0.046358427 Hartree
77 BD*(1)C9-H28 0.012948461 β 0.487214387 Hartree
78 BD*(1)C10-C11 0.031738109 β 0.578633754 Hartree
79 BD*(1)C10-N15 0.026321625 β 0.467489305 Hartree
80 BD*(1)C11-C12 0.010916389 β 0.620646544 Hartree
81 BD*(2)C11-C12 0.285512681 β 0.048142552 Hartree
82 BD*(1)C11-H14 0.015179385 β 0.497448512 Hartree
83 BD*(1)C12-H13 0.012803830 β 0.480697664 Hartree
84 BD*(1)N15-N16 0.007479734 β 0.580733922 Hartree
85 BD*(2)N15-N16 0.244856065 β -0.001331771 Hartree
86 BD*(1)N16-C17 0.027341951 β 0.449750697 Hartree
87 BD*(1)C17-C18 0.030652424 β 0.581057049 Hartree
88 BD*(1)C17-C22 0.020597838 β 0.585871306 Hartree
89 BD*(2)C17-C22 0.374379545 β 0.048238119 Hartree
90 BD*(1)C18-C19 0.013148492 β 0.608144001 Hartree
91 BD*(2)C18-C19 0.295029608 β 0.051205409 Hartree
92 BD*(1)C18-H27 0.015722289 β 0.501056054 Hartree
93 BD*(1)C19-C20 0.015000420 β 0.585882143 Hartree
94 BD*(1)C19-H26 0.012872900 β 0.486614917 Hartree
95 BD*(1)C20-C21 0.014540256 β 0.592106142 Hartree
96 BD*(2)C20-C21 0.332678417 β 0.045530280 Hartree
97 BD*(1)C20-H25 0.012009806 β 0.485668116 Hartree
98 BD*(1)C21-C22 0.012810659 β 0.599046259 Hartree
99 BD*(1)C21-H24 0.012256863 β 0.486253215 Hartree
100 BD*(1)C22-H23 0.013335478 β 0.490664239 Hartree
101 RY(1)C1 101 0.002705121 β 0.899379830 Hartree
102 RY(2)C1 102 0.001479798 β 1.664342938 Hartree
103 RY(3)C1 103 0.000751352 β 0.767366176 Hartree
104 RY(4)C1 104 0.000224827 β 1.001591583 Hartree
105 RY(5)C1 105 0.000112957 β 1.790457612 Hartree
106 RY(6)C1 106 0.000016352 β 2.160555886 Hartree
107 RY(7)C1 107 0.000010839 β 2.350054635 Hartree
108 RY(8)C1 108 0.000009008 β 2.297482852 Hartree
109 RY(9)C1 109 0.000002292 β 2.925574901 Hartree
110 RY(10)C1 110 0.000001055 β 1.725302829 Hartree
111 RY(1)N2 111 0.004865087 β 0.891504294 Hartree
112 RY(2)N2 112 0.001612420 β 1.755998013 Hartree
113 RY(3)N2 113 0.000897266 β 1.814883411 Hartree
114 RY(4)N2 114 0.000553455 β 1.819031827 Hartree
115 RY(5)N2 115 0.000356064 β 1.913225852 Hartree
116 RY(6)N2 116 0.000296232 β 1.889218876 Hartree
117 RY(7)N2 117 0.000116910 β 2.040439036 Hartree
118 RY(8)N2 118 0.000070927 β 2.098644787 Hartree
119 RY(9)N2 119 0.000007855 β 3.041756884 Hartree
120 RY(10)N2 120 0.000002510 β 2.720015654 Hartree
121 RY(1)C3 121 0.002700197 β 0.897761538 Hartree
122 RY(2)C3 122 0.001477149 β 1.668944824 Hartree
123 RY(3)C3 123 0.000753053 β 0.766071010 Hartree
124 RY(4)C3 124 0.000227861 β 0.994503076 Hartree
125 RY(5)C3 125 0.000112384 β 1.800875936 Hartree
126 RY(6)C3 126 0.000017520 β 2.142393078 Hartree
127 RY(7)C3 127 0.000010662 β 2.405573927 Hartree
128 RY(8)C3 128 0.000008855 β 2.254920351 Hartree
129 RY(9)C3 129 0.000002276 β 2.927484109 Hartree
130 RY(10)C3 130 0.000001016 β 1.723190695 Hartree
131 RY(1)H4 131 0.001827126 β 0.662718600 Hartree
132 RY(1)H5 132 0.002066285 β 0.655839269 Hartree
133 RY(1)H6 133 0.000541872 β 0.646665692 Hartree
134 RY(1)C7 134 0.006534997 β 1.182477971 Hartree
135 RY(2)C7 135 0.003576667 β 1.356270510 Hartree
136 RY(3)C7 136 0.002444484 β 1.591474609 Hartree
137 RY(4)C7 137 0.000736489 β 1.897441099 Hartree
138 RY(5)C7 138 0.000449554 β 0.943014175 Hartree
139 RY(6)C7 139 0.000339074 β 1.091636386 Hartree
140 RY(7)C7 140 0.000116592 β 2.438293564 Hartree
141 RY(8)C7 141 0.000106411 β 3.225654414 Hartree
142 RY(9)C7 142 0.000035019 β 3.195637386 Hartree
143 RY(10)C7 143 0.000003537 β 2.327847901 Hartree
144 RY(1)C8 144 0.003822381 β 1.285525203 Hartree
145 RY(2)C8 145 0.002298508 β 0.903950702 Hartree
146 RY(3)C8 146 0.000903237 β 0.682625237 Hartree
147 RY(4)C8 147 0.000522554 β 1.924675570 Hartree
148 RY(5)C8 148 0.000217041 β 1.085959285 Hartree
149 RY(6)C8 149 0.000084453 β 2.641856482 Hartree
150 RY(7)C8 150 0.000037851 β 3.763324214 Hartree
151 RY(8)C8 151 0.000021545 β 1.791751263 Hartree
152 RY(9)C8 152 0.000011053 β 2.393599846 Hartree
153 RY(10)C8 153 0.000002945 β 2.371460990 Hartree
154 RY(1)C9 154 0.005068899 β 1.268866686 Hartree
155 RY(2)C9 155 0.003012610 β 0.787779000 Hartree
156 RY(3)C9 156 0.000884605 β 1.928518966 Hartree
157 RY(4)C9 157 0.000424589 β 0.698701103 Hartree
158 RY(5)C9 158 0.000291953 β 1.239656790 Hartree
159 RY(6)C9 159 0.000083076 β 2.238864747 Hartree
160 RY(7)C9 160 0.000049451 β 4.011319431 Hartree
161 RY(8)C9 161 0.000019896 β 2.416190885 Hartree
162 RY(9)C9 162 0.000018892 β 1.773154178 Hartree
163 RY(10)C9 163 0.000001887 β 2.374086541 Hartree
164 RY(1)C10 164 0.010042187 β 1.137091452 Hartree
165 RY(2)C10 165 0.005985738 β 1.062072182 Hartree
166 RY(3)C10 166 0.001484353 β 1.642816904 Hartree
167 RY(4)C10 167 0.001192295 β 1.146621725 Hartree
168 RY(5)C10 168 0.000647427 β 1.714139398 Hartree
169 RY(6)C10 169 0.000561955 β 1.765331406 Hartree
170 RY(7)C10 170 0.000176370 β 2.287382562 Hartree
171 RY(8)C10 171 0.000154966 β 2.960617444 Hartree
172 RY(9)C10 172 0.000030514 β 3.266474722 Hartree
173 RY(10)C10 173 0.000003170 β 2.378747375 Hartree
174 RY(1)C11 174 0.004146570 β 1.238163719 Hartree
175 RY(2)C11 175 0.002929991 β 0.891858926 Hartree
176 RY(3)C11 176 0.000730232 β 1.888137866 Hartree
177 RY(4)C11 177 0.000439465 β 1.182862768 Hartree
178 RY(5)C11 178 0.000327375 β 0.775070554 Hartree
179 RY(6)C11 179 0.000085237 β 2.473587142 Hartree
180 RY(7)C11 180 0.000039309 β 4.055554250 Hartree
181 RY(8)C11 181 0.000024696 β 2.222291940 Hartree
182 RY(9)C11 182 0.000012734 β 1.742240077 Hartree
183 RY(10)C11 183 0.000001712 β 2.350780898 Hartree
184 RY(1)C12 184 0.003887665 β 1.288547563 Hartree
185 RY(2)C12 185 0.002348579 β 0.907743575 Hartree
186 RY(3)C12 186 0.000763056 β 0.663722675 Hartree
187 RY(4)C12 187 0.000525754 β 1.949800357 Hartree
188 RY(5)C12 188 0.000269426 β 1.100363126 Hartree
189 RY(6)C12 189 0.000089403 β 2.632322424 Hartree
190 RY(7)C12 190 0.000041889 β 3.574628718 Hartree
191 RY(8)C12 191 0.000021644 β 1.785567796 Hartree
192 RY(9)C12 192 0.000014434 β 2.598779567 Hartree
193 RY(10)C12 193 0.000001999 β 2.354876924 Hartree
194 RY(1)H13 194 0.000935721 β 0.654401810 Hartree
195 RY(1)H14 195 0.002019909 β 0.632117333 Hartree
196 RY(1)N15 196 0.007554110 β 1.159751500 Hartree
197 RY(2)N15 197 0.002594646 β 1.279841936 Hartree
198 RY(3)N15 198 0.001102312 β 1.950512250 Hartree
199 RY(4)N15 199 0.000602143 β 0.840479608 Hartree
200 RY(5)N15 200 0.000532767 β 1.695776513 Hartree
201 RY(6)N15 201 0.000088273 β 2.397389809 Hartree
202 RY(7)N15 202 0.000059516 β 2.244152084 Hartree
203 RY(8)N15 203 0.000010108 β 1.894359071 Hartree
204 RY(9)N15 204 0.000008981 β 3.330139330 Hartree
205 RY(10)N15 205 0.000002984 β 2.772835470 Hartree
206 RY(1)N16 206 0.007451180 β 1.162569681 Hartree
207 RY(2)N16 207 0.002508441 β 1.259502736 Hartree
208 RY(3)N16 208 0.000891603 β 0.941263350 Hartree
209 RY(4)N16 209 0.000850023 β 1.848974774 Hartree
210 RY(5)N16 210 0.000514874 β 1.693808698 Hartree
211 RY(6)N16 211 0.000084097 β 2.385007914 Hartree
212 RY(7)N16 212 0.000053458 β 2.218869489 Hartree
213 RY(8)N16 213 0.000010008 β 1.901843830 Hartree
214 RY(9)N16 214 0.000009368 β 3.412970171 Hartree
215 RY(10)N16 215 0.000002670 β 2.693938161 Hartree
216 RY(1)C17 216 0.010008613 β 1.132513605 Hartree
217 RY(2)C17 217 0.006109024 β 1.058269668 Hartree
218 RY(3)C17 218 0.001484070 β 1.589579789 Hartree
219 RY(4)C17 219 0.001064316 β 1.605761092 Hartree
220 RY(5)C17 220 0.000680481 β 1.927334340 Hartree
221 RY(6)C17 221 0.000380603 β 1.077455453 Hartree
222 RY(7)C17 222 0.000196277 β 2.295843838 Hartree
223 RY(8)C17 223 0.000164628 β 2.840232479 Hartree
224 RY(9)C17 224 0.000034769 β 3.407156303 Hartree
225 RY(10)C17 225 0.000002486 β 2.368248800 Hartree
226 RY(1)C18 226 0.003870650 β 1.261800943 Hartree
227 RY(2)C18 227 0.002685788 β 0.869479412 Hartree
228 RY(3)C18 228 0.000554610 β 1.844625683 Hartree
229 RY(4)C18 229 0.000418165 β 0.808383562 Hartree
230 RY(5)C18 230 0.000310003 β 1.178246579 Hartree
231 RY(6)C18 231 0.000088898 β 2.467259147 Hartree
232 RY(7)C18 232 0.000032154 β 4.056615687 Hartree
233 RY(8)C18 233 0.000024385 β 2.194078633 Hartree
234 RY(9)C18 234 0.000011569 β 1.757886619 Hartree
235 RY(10)C18 235 0.000001311 β 2.330468610 Hartree
236 RY(1)C19 236 0.004640573 β 1.282501358 Hartree
237 RY(2)C19 237 0.002417593 β 0.729274968 Hartree
238 RY(3)C19 238 0.000652190 β 1.940571729 Hartree
239 RY(4)C19 239 0.000352190 β 0.753902874 Hartree
240 RY(5)C19 240 0.000163243 β 1.073030001 Hartree
241 RY(6)C19 241 0.000121402 β 2.363861254 Hartree
242 RY(7)C19 242 0.000046434 β 4.198464715 Hartree
243 RY(8)C19 243 0.000010508 β 2.171981736 Hartree
244 RY(9)C19 244 0.000001478 β 1.703542692 Hartree
245 RY(10)C19 245 0.000001157 β 2.331055899 Hartree
246 RY(1)C20 246 0.004516096 β 1.279658409 Hartree
247 RY(2)C20 247 0.002191105 β 0.721605895 Hartree
248 RY(3)C20 248 0.000638192 β 1.865641243 Hartree
249 RY(4)C20 249 0.000524069 β 0.792437278 Hartree
250 RY(5)C20 250 0.000117040 β 2.348106219 Hartree
251 RY(6)C20 251 0.000102280 β 0.998288802 Hartree
252 RY(7)C20 252 0.000039513 β 4.227744130 Hartree
253 RY(8)C20 253 0.000003007 β 2.197190105 Hartree
254 RY(9)C20 254 0.000000555 β 1.728349114 Hartree
255 RY(10)C20 255 0.000000850 β 2.323518766 Hartree
256 RY(1)C21 256 0.004581763 β 1.282063357 Hartree
257 RY(2)C21 257 0.002372258 β 0.724755195 Hartree
258 RY(3)C21 258 0.000644611 β 1.930016893 Hartree
259 RY(4)C21 259 0.000379564 β 0.752914790 Hartree
260 RY(5)C21 260 0.000130210 β 1.467059084 Hartree
261 RY(6)C21 261 0.000110998 β 1.936623375 Hartree
262 RY(7)C21 262 0.000043670 β 4.232088396 Hartree
263 RY(8)C21 263 0.000006349 β 2.133454901 Hartree
264 RY(9)C21 264 0.000000764 β 1.710621759 Hartree
265 RY(10)C21 265 0.000000944 β 2.358523917 Hartree
266 RY(1)C22 266 0.004915634 β 1.260955767 Hartree
267 RY(2)C22 267 0.002675689 β 0.792908325 Hartree
268 RY(3)C22 268 0.000659454 β 1.718385959 Hartree
269 RY(4)C22 269 0.000492052 β 0.905116001 Hartree
270 RY(5)C22 270 0.000227975 β 1.205115029 Hartree
271 RY(6)C22 271 0.000091522 β 2.234194781 Hartree
272 RY(7)C22 272 0.000045617 β 3.933544517 Hartree
273 RY(8)C22 273 0.000017520 β 1.774998792 Hartree
274 RY(9)C22 274 0.000016278 β 2.508894451 Hartree
275 RY(10)C22 275 0.000001114 β 2.349963025 Hartree
276 RY(1)H23 276 0.001858270 β 0.596112997 Hartree
277 RY(1)H24 277 0.000819543 β 0.582814247 Hartree
278 RY(1)H25 278 0.000807471 β 0.581487087 Hartree
279 RY(1)H26 279 0.000880866 β 0.584614867 Hartree
280 RY(1)H27 280 0.002017249 β 0.637765259 Hartree
281 RY(1)H28 281 0.001845280 β 0.592742517 Hartree
282 RY(1)H29 282 0.000875035 β 0.652546500 Hartree
283 RY(1)H30 283 0.001860402 β 0.663002898 Hartree
284 RY(1)H31 284 0.000538115 β 0.646612250 Hartree
285 RY(1)H32 285 0.002101944 β 0.656227518 Hartree

Quote

A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK