WebMO Job Summary

556636: C9H11N2(+1) alpha-aminonitrile protonated at nitrile in water, 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) SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C9H11N2(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -458.865964168 Hartree
Dipole Moment 8.7757 Debye
Server batch (569699)
CPU time 492.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.1078484 0.07031025444
b 0.6784204 0.02262966869
c 0.5919113 0.01974403572

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -14.47705 Ha
2 - 2 - -14.35926 Ha
3 - 2 - -10.36945 Ha
4 - 2 - -10.30628 Ha
5 - 2 - -10.22465 Ha
6 - 2 - -10.21234 Ha
7 - 2 - -10.20025 Ha
8 - 2 - -10.19993 Ha
9 - 2 - -10.19838 Ha
10 - 2 - -10.19811 Ha
11 - 2 - -10.19751 Ha
12 - 2 - -1.0466 Ha
13 - 2 - -0.94418 Ha
14 - 2 - -0.86704 Ha
15 - 2 - -0.80955 Ha
16 - 2 - -0.76103 Ha
17 - 2 - -0.75283 Ha
18 - 2 - -0.72348 Ha
19 - 2 - -0.68633 Ha
20 - 2 - -0.61547 Ha
21 - 2 - -0.59733 Ha
22 - 2 - -0.57084 Ha
23 - 2 - -0.53006 Ha
24 - 2 - -0.51573 Ha
25 - 2 - -0.49424 Ha
26 - 2 - -0.48147 Ha
27 - 2 - -0.46738 Ha
28 - 2 - -0.46066 Ha
29 - 2 - -0.4473 Ha
30 - 2 - -0.42759 Ha
31 - 2 - -0.42377 Ha
32 - 2 - -0.41692 Ha
33 - 2 - -0.39414 Ha
34 - 2 - -0.36992 Ha
35 - 2 - -0.35455 Ha
36 - 2 - -0.3483 Ha
37 - 2 - -0.28917 Ha
38 - 2 - -0.26021 Ha
39 - 2 - -0.25557 Ha
40 - 0 - -0.06869 Ha
41 - 0 - -0.06395 Ha
42 - 0 - -0.01478 Ha
43 - 0 - -0.01107 Ha
44 - 0 - 0.04249 Ha
45 - 0 - 0.07525 Ha
46 - 0 - 0.08938 Ha
47 - 0 - 0.09887 Ha
48 - 0 - 0.11669 Ha
49 - 0 - 0.12649 Ha
50 - 0 - 0.13669 Ha
51 - 0 - 0.15073 Ha
52 - 0 - 0.15982 Ha
53 - 0 - 0.16512 Ha
54 - 0 - 0.16925 Ha
55 - 0 - 0.18971 Ha
56 - 0 - 0.19425 Ha
57 - 0 - 0.21591 Ha
58 - 0 - 0.23342 Ha
59 - 0 - 0.25524 Ha
60 - 0 - 0.29178 Ha
61 - 0 - 0.30014 Ha
62 - 0 - 0.31664 Ha
63 - 0 - 0.32513 Ha
64 - 0 - 0.33936 Ha
65 - 0 - 0.43564 Ha
66 - 0 - 0.45323 Ha
67 - 0 - 0.4666 Ha
68 - 0 - 0.48581 Ha
69 - 0 - 0.51229 Ha
70 - 0 - 0.52589 Ha
71 - 0 - 0.53396 Ha
72 - 0 - 0.54116 Ha
73 - 0 - 0.55714 Ha
74 - 0 - 0.5697 Ha
75 - 0 - 0.585 Ha
76 - 0 - 0.58911 Ha
77 - 0 - 0.594 Ha
78 - 0 - 0.60806 Ha
79 - 0 - 0.60984 Ha
80 - 0 - 0.62924 Ha
81 - 0 - 0.63265 Ha
82 - 0 - 0.65621 Ha
83 - 0 - 0.66037 Ha
84 - 0 - 0.67992 Ha
85 - 0 - 0.69802 Ha
86 - 0 - 0.71793 Ha
87 - 0 - 0.71839 Ha
88 - 0 - 0.74568 Ha
89 - 0 - 0.76504 Ha
90 - 0 - 0.77656 Ha
91 - 0 - 0.8144 Ha
92 - 0 - 0.8248 Ha
93 - 0 - 0.83372 Ha
94 - 0 - 0.83605 Ha
95 - 0 - 0.84351 Ha
96 - 0 - 0.86093 Ha
97 - 0 - 0.86785 Ha
98 - 0 - 0.87705 Ha
99 - 0 - 0.89395 Ha
100 - 0 - 0.90499 Ha
101 - 0 - 0.91019 Ha
102 - 0 - 0.92343 Ha
103 - 0 - 0.94164 Ha
104 - 0 - 0.95181 Ha
105 - 0 - 0.9611 Ha
106 - 0 - 0.98402 Ha
107 - 0 - 0.99226 Ha
108 - 0 - 1.07764 Ha
109 - 0 - 1.11031 Ha
110 - 0 - 1.14142 Ha
111 - 0 - 1.16232 Ha
112 - 0 - 1.17072 Ha
113 - 0 - 1.1975 Ha
114 - 0 - 1.24873 Ha
115 - 0 - 1.27938 Ha
116 - 0 - 1.29883 Ha
117 - 0 - 1.30581 Ha
118 - 0 - 1.37626 Ha
119 - 0 - 1.38755 Ha
120 - 0 - 1.41589 Ha
121 - 0 - 1.42849 Ha
122 - 0 - 1.43456 Ha
123 - 0 - 1.46673 Ha
124 - 0 - 1.47633 Ha
125 - 0 - 1.48075 Ha
126 - 0 - 1.48825 Ha
127 - 0 - 1.5035 Ha
128 - 0 - 1.55143 Ha
129 - 0 - 1.59394 Ha
130 - 0 - 1.64096 Ha
131 - 0 - 1.68545 Ha
132 - 0 - 1.72997 Ha
133 - 0 - 1.76934 Ha
134 - 0 - 1.78461 Ha
135 - 0 - 1.80461 Ha
136 - 0 - 1.83394 Ha
137 - 0 - 1.84804 Ha
138 - 0 - 1.87751 Ha
139 - 0 - 1.89778 Ha
140 - 0 - 1.90617 Ha
141 - 0 - 1.92152 Ha
142 - 0 - 1.96004 Ha
143 - 0 - 1.97475 Ha
144 - 0 - 2.03258 Ha
145 - 0 - 2.03564 Ha
146 - 0 - 2.04616 Ha
147 - 0 - 2.05536 Ha
148 - 0 - 2.10963 Ha
149 - 0 - 2.12824 Ha
150 - 0 - 2.1338 Ha
151 - 0 - 2.15353 Ha
152 - 0 - 2.18906 Ha
153 - 0 - 2.20858 Ha
154 - 0 - 2.24717 Ha
155 - 0 - 2.28791 Ha
156 - 0 - 2.29852 Ha
157 - 0 - 2.32816 Ha
158 - 0 - 2.37322 Ha
159 - 0 - 2.39911 Ha
160 - 0 - 2.43705 Ha
161 - 0 - 2.52593 Ha
162 - 0 - 2.57225 Ha
163 - 0 - 2.60296 Ha
164 - 0 - 2.62602 Ha
165 - 0 - 2.65021 Ha
166 - 0 - 2.66988 Ha
167 - 0 - 2.71599 Ha
168 - 0 - 2.73309 Ha
169 - 0 - 2.73933 Ha
170 - 0 - 2.76497 Ha
171 - 0 - 2.79266 Ha
172 - 0 - 2.88052 Ha
173 - 0 - 2.95434 Ha
174 - 0 - 3.04125 Ha
175 - 0 - 3.23853 Ha
176 - 0 - 3.39654 Ha
177 - 0 - 3.76286 Ha
178 - 0 - 4.05847 Ha
179 - 0 - 4.08579 Ha
180 - 0 - 4.10863 Ha
181 - 0 - 4.16658 Ha
182 - 0 - 4.17888 Ha
183 - 0 - 4.32445 Ha
184 - 0 - 4.35083 Ha
185 - 0 - 4.414 Ha
186 - 0 - 4.68123 Ha
187 - 0 - 4.69259 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.48032  
2 C -0.07530  
3 C -0.22957  
4 C -0.23143  
5 C -0.23478  
6 C -0.23179  
7 C -0.23410  
8 H 0.24918  
9 H 0.25071  
10 H 0.24988  
11 H 0.25070  
12 H 0.24856  
13 C -0.16110  
14 N -0.88423  
15 H 0.42681  
16 H 0.41439  
17 C 0.67830  
18 N -0.40833  
19 H 0.52389  
20 H 0.32699  
21 H 0.28339  
22 H 0.26815  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999993892 - -10.224611690 Hartree
2 C1 Val(2s) 1.046302420 - -0.193112112 Hartree
3 C1 Ryd(3s) 0.000714329 - 1.401379969 Hartree
4 C1 Ryd(4s) 0.000032149 - 4.307799473 Hartree
5 C1 Val(2p) 1.025559945 - -0.077903088 Hartree
6 C1 Ryd(3p) 0.002437340 - 0.615780571 Hartree
7 C1 Val(2p) 1.252794257 - -0.123877274 Hartree
8 C1 Ryd(3p) 0.004530483 - 0.865593561 Hartree
9 C1 Val(2p) 1.140831055 - -0.105136142 Hartree
10 C1 Ryd(3p) 0.003016670 - 0.712127271 Hartree
11 C1 Ryd(3d) 0.000456896 - 2.015022600 Hartree
12 C1 Ryd(3d) 0.000892045 - 2.148076103 Hartree
13 C1 Ryd(3d) 0.000726751 - 1.963224623 Hartree
14 C1 Ryd(3d) 0.001169971 - 2.227268202 Hartree
15 C1 Ryd(3d) 0.000862961 - 2.074635474 Hartree
16 C2 Cor(1s) 1.999995983 - -10.212296689 Hartree
17 C2 Val(2s) 0.887112353 - -0.079698213 Hartree
18 C2 Ryd(3s) 0.000806403 - 1.085313754 Hartree
19 C2 Ryd(4s) 0.000065395 - 4.335331850 Hartree
20 C2 Val(2p) 1.047837349 - -0.038723362 Hartree
21 C2 Ryd(3p) 0.004504697 - 1.132836211 Hartree
22 C2 Val(2p) 1.071411726 - -0.047838299 Hartree
23 C2 Ryd(3p) 0.003431769 - 0.909817892 Hartree
24 C2 Val(2p) 1.053849572 - -0.073237113 Hartree
25 C2 Ryd(3p) 0.003137663 - 0.846675652 Hartree
26 C2 Ryd(3d) 0.000647844 - 2.279678138 Hartree
27 C2 Ryd(3d) 0.000570805 - 2.182811292 Hartree
28 C2 Ryd(3d) 0.000591240 - 2.275364084 Hartree
29 C2 Ryd(3d) 0.000721725 - 2.213064776 Hartree
30 C2 Ryd(3d) 0.000614024 - 2.044092679 Hartree
31 C3 Cor(1s) 1.999996361 - -10.199860977 Hartree
32 C3 Val(2s) 0.960788528 - -0.093406835 Hartree
33 C3 Ryd(3s) 0.000548371 - 1.224176546 Hartree
34 C3 Ryd(4s) 0.000060240 - 4.058560280 Hartree
35 C3 Val(2p) 1.079346089 - -0.028871576 Hartree
36 C3 Ryd(3p) 0.003285886 - 0.807118360 Hartree
37 C3 Val(2p) 1.138290913 - -0.066939647 Hartree
38 C3 Ryd(3p) 0.003660618 - 0.970684381 Hartree
39 C3 Val(2p) 1.038073429 - -0.070231546 Hartree
40 C3 Ryd(3p) 0.002083579 - 0.717605677 Hartree
41 C3 Ryd(3d) 0.000864161 - 2.192159812 Hartree
42 C3 Ryd(3d) 0.000616706 - 2.200661284 Hartree
43 C3 Ryd(3d) 0.000748085 - 2.178660012 Hartree
44 C3 Ryd(3d) 0.000664205 - 2.167000752 Hartree
45 C3 Ryd(3d) 0.000546236 - 2.003224470 Hartree
46 C4 Cor(1s) 1.999996339 - -10.198214993 Hartree
47 C4 Val(2s) 0.970709294 - -0.099545710 Hartree
48 C4 Ryd(3s) 0.000524841 - 1.279764767 Hartree
49 C4 Ryd(4s) 0.000049156 - 3.979280581 Hartree
50 C4 Val(2p) 1.082446290 - -0.026127445 Hartree
51 C4 Ryd(3p) 0.003925355 - 0.791228779 Hartree
52 C4 Val(2p) 1.083890639 - -0.046392005 Hartree
53 C4 Ryd(3p) 0.003630646 - 0.811217069 Hartree
54 C4 Val(2p) 1.080181650 - -0.081560586 Hartree
55 C4 Ryd(3p) 0.002618351 - 0.833259337 Hartree
56 C4 Ryd(3d) 0.000724474 - 2.251832048 Hartree
57 C4 Ryd(3d) 0.000778982 - 2.133460189 Hartree
58 C4 Ryd(3d) 0.000825587 - 2.170375800 Hartree
59 C4 Ryd(3d) 0.000683511 - 2.199174517 Hartree
60 C4 Ryd(3d) 0.000448878 - 1.952299504 Hartree
61 C5 Cor(1s) 1.999996352 - -10.197723006 Hartree
62 C5 Val(2s) 0.973617813 - -0.100956969 Hartree
63 C5 Ryd(3s) 0.000454839 - 1.271690967 Hartree
64 C5 Ryd(4s) 0.000049177 - 3.982860582 Hartree
65 C5 Val(2p) 1.172406481 - -0.055280868 Hartree
66 C5 Ryd(3p) 0.004424145 - 1.046400478 Hartree
67 C5 Val(2p) 1.046582472 - -0.034444079 Hartree
68 C5 Ryd(3p) 0.003123736 - 0.701758802 Hartree
69 C5 Val(2p) 1.028433745 - -0.063956366 Hartree
70 C5 Ryd(3p) 0.002202953 - 0.682244551 Hartree
71 C5 Ryd(3d) 0.000758411 - 2.194467573 Hartree
72 C5 Ryd(3d) 0.000678268 - 2.100047454 Hartree
73 C5 Ryd(3d) 0.000618220 - 2.271927892 Hartree
74 C5 Ryd(3d) 0.000814176 - 2.123852115 Hartree
75 C5 Ryd(3d) 0.000614552 - 1.999502849 Hartree
76 C6 Cor(1s) 1.999996341 - -10.198056820 Hartree
77 C6 Val(2s) 0.970357923 - -0.099397568 Hartree
78 C6 Ryd(3s) 0.000517908 - 1.281923114 Hartree
79 C6 Ryd(4s) 0.000049461 - 3.975546729 Hartree
80 C6 Val(2p) 1.069573854 - -0.022312651 Hartree
81 C6 Ryd(3p) 0.003843228 - 0.754901763 Hartree
82 C6 Val(2p) 1.136631884 - -0.064151204 Hartree
83 C6 Ryd(3p) 0.003887199 - 0.961616964 Hartree
84 C6 Val(2p) 1.040999725 - -0.067612355 Hartree
85 C6 Ryd(3p) 0.002483425 - 0.718774586 Hartree
86 C6 Ryd(3d) 0.000831088 - 2.200913000 Hartree
87 C6 Ryd(3d) 0.000611713 - 2.201090397 Hartree
88 C6 Ryd(3d) 0.000760459 - 2.165088039 Hartree
89 C6 Ryd(3d) 0.000682875 - 2.146323969 Hartree
90 C6 Ryd(3d) 0.000564017 - 1.992878982 Hartree
91 C7 Cor(1s) 1.999996277 - -10.200192792 Hartree
92 C7 Val(2s) 0.961578289 - -0.094176144 Hartree
93 C7 Ryd(3s) 0.000538974 - 1.247365114 Hartree
94 C7 Ryd(4s) 0.000058803 - 4.052225357 Hartree
95 C7 Val(2p) 1.092898715 - -0.034414620 Hartree
96 C7 Ryd(3p) 0.003529611 - 0.842659441 Hartree
97 C7 Val(2p) 1.078052241 - -0.048529710 Hartree
98 C7 Ryd(3p) 0.003206119 - 0.803341912 Hartree
99 C7 Val(2p) 1.088341043 - -0.085191490 Hartree
100 C7 Ryd(3p) 0.002441815 - 0.850982625 Hartree
101 C7 Ryd(3d) 0.000719104 - 2.254099212 Hartree
102 C7 Ryd(3d) 0.000807146 - 2.125652148 Hartree
103 C7 Ryd(3d) 0.000831134 - 2.189377755 Hartree
104 C7 Ryd(3d) 0.000660275 - 2.206236205 Hartree
105 C7 Ryd(3d) 0.000438720 - 1.964081625 Hartree
106 H8 Val(1s) 0.749900982 - 0.107521300 Hartree
107 H8 Ryd(2s) 0.000919113 - 0.591746368 Hartree
108 H9 Val(1s) 0.748525136 - 0.114066611 Hartree
109 H9 Ryd(2s) 0.000761802 - 0.576211299 Hartree
110 H10 Val(1s) 0.749386563 - 0.114461107 Hartree
111 H10 Ryd(2s) 0.000736271 - 0.576540922 Hartree
112 H11 Val(1s) 0.748539300 - 0.114158057 Hartree
113 H11 Ryd(2s) 0.000765047 - 0.576410351 Hartree
114 H12 Val(1s) 0.750534538 - 0.106863560 Hartree
115 H12 Ryd(2s) 0.000905514 - 0.592888553 Hartree
116 C13 Cor(1s) 1.999992743 - -10.306231429 Hartree
117 C13 Val(2s) 0.992570254 - -0.209715504 Hartree
118 C13 Ryd(3s) 0.002164816 - 1.433891511 Hartree
119 C13 Ryd(4s) 0.000072306 - 4.435087555 Hartree
120 C13 Val(2p) 0.956094624 - -0.111602580 Hartree
121 C13 Ryd(3p) 0.003667148 - 0.730461819 Hartree
122 C13 Val(2p) 0.992545693 - -0.131805575 Hartree
123 C13 Ryd(3p) 0.001503615 - 0.635172566 Hartree
124 C13 Val(2p) 1.203895220 - -0.155148657 Hartree
125 C13 Ryd(3p) 0.002330440 - 0.816378953 Hartree
126 C13 Ryd(3d) 0.000989522 - 1.957660481 Hartree
127 C13 Ryd(3d) 0.001216184 - 2.108696282 Hartree
128 C13 Ryd(3d) 0.000590451 - 1.965410286 Hartree
129 C13 Ryd(3d) 0.001888185 - 2.307145408 Hartree
130 C13 Ryd(3d) 0.001578587 - 2.084923935 Hartree
131 N14 Cor(1s) 1.999998774 - -14.359233880 Hartree
132 N14 Val(2s) 1.412879055 - -0.489708654 Hartree
133 N14 Ryd(3s) 0.000345429 - 1.386818477 Hartree
134 N14 Ryd(4s) 0.000031995 - 3.726611744 Hartree
135 N14 Val(2p) 1.392830817 - -0.214014967 Hartree
136 N14 Ryd(3p) 0.003304742 - 0.754661389 Hartree
137 N14 Val(2p) 1.579831129 - -0.237542801 Hartree
138 N14 Ryd(3p) 0.002768148 - 0.878707392 Hartree
139 N14 Val(2p) 1.482511950 - -0.225719317 Hartree
140 N14 Ryd(3p) 0.002953509 - 0.906553098 Hartree
141 N14 Ryd(3d) 0.001080974 - 1.957835278 Hartree
142 N14 Ryd(3d) 0.000543985 - 1.915039485 Hartree
143 N14 Ryd(3d) 0.000680669 - 1.864428810 Hartree
144 N14 Ryd(3d) 0.002091992 - 2.215179219 Hartree
145 N14 Ryd(3d) 0.002372639 - 2.264484896 Hartree
146 H15 Val(1s) 0.572417114 - 0.154498173 Hartree
147 H15 Ryd(2s) 0.000777132 - 0.602026389 Hartree
148 H16 Val(1s) 0.584453428 - 0.147186209 Hartree
149 H16 Ryd(2s) 0.001152138 - 0.620585213 Hartree
150 C17 Cor(1s) 1.999993649 - -10.369391997 Hartree
151 C17 Val(2s) 0.891696576 - -0.161343558 Hartree
152 C17 Ryd(3s) 0.009797692 - 0.971748464 Hartree
153 C17 Ryd(4s) 0.000214351 - 3.669300764 Hartree
154 C17 Val(2p) 0.725944083 - -0.171081080 Hartree
155 C17 Ryd(3p) 0.003079098 - 0.612050602 Hartree
156 C17 Val(2p) 0.943661814 - 0.101957315 Hartree
157 C17 Ryd(3p) 0.003374193 - 0.723827536 Hartree
158 C17 Val(2p) 0.737193996 - -0.168397412 Hartree
159 C17 Ryd(3p) 0.001521196 - 0.568211284 Hartree
160 C17 Ryd(3d) 0.002027409 - 2.169637920 Hartree
161 C17 Ryd(3d) 0.000088160 - 1.679299764 Hartree
162 C17 Ryd(3d) 0.002082997 - 2.247298661 Hartree
163 C17 Ryd(3d) 0.000698950 - 2.644450910 Hartree
164 C17 Ryd(3d) 0.000329177 - 1.994592532 Hartree
165 N18 Cor(1s) 1.999999504 - -14.477010158 Hartree
166 N18 Val(2s) 1.300368746 - -0.474586464 Hartree
167 N18 Ryd(3s) 0.004353957 - 1.547184655 Hartree
168 N18 Ryd(4s) 0.000012215 - 4.095793061 Hartree
169 N18 Val(2p) 1.314738626 - -0.306494415 Hartree
170 N18 Ryd(3p) 0.000189104 - 0.687815087 Hartree
171 N18 Val(2p) 1.457953241 - -0.306557933 Hartree
172 N18 Ryd(3p) 0.001069489 - 1.420534141 Hartree
173 N18 Val(2p) 1.322896473 - -0.307499763 Hartree
174 N18 Ryd(3p) 0.000267887 - 0.708237260 Hartree
175 N18 Ryd(3d) 0.001725324 - 1.827840007 Hartree
176 N18 Ryd(3d) 0.000053289 - 1.624700021 Hartree
177 N18 Ryd(3d) 0.001823479 - 1.909872722 Hartree
178 N18 Ryd(3d) 0.002121978 - 2.487516090 Hartree
179 N18 Ryd(3d) 0.000752283 - 1.889862380 Hartree
180 H19 Val(1s) 0.475410211 - 0.118742783 Hartree
181 H19 Ryd(2s) 0.000696684 - 0.486078436 Hartree
182 H20 Val(1s) 0.671770694 - 0.087715527 Hartree
183 H20 Ryd(2s) 0.001240050 - 0.619723370 Hartree
184 H21 Val(1s) 0.715344170 - 0.097796622 Hartree
185 H21 Ryd(2s) 0.001266222 - 0.652272303 Hartree
186 H22 Val(1s) 0.730616758 - 0.091341232 Hartree
187 H22 Ryd(2s) 0.001234790 - 0.665524404 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999993892 - -10.224611690 Hartree
2 CR(1)C2 s(100.00%) 1.999995983 - -10.212296689 Hartree
3 CR(1)C3 s(100.00%) 1.999996361 - -10.199860977 Hartree
4 CR(1)C4 s(100.00%) 1.999996339 - -10.198214993 Hartree
5 CR(1)C5 s(100.00%) 1.999996352 - -10.197723006 Hartree
6 CR(1)C6 s(100.00%) 1.999996341 - -10.198056820 Hartree
7 CR(1)C7 s(100.00%) 1.999996277 - -10.200192792 Hartree
8 CR(1)C13 s(100.00%) 1.999992743 - -10.306231429 Hartree
9 CR(1)N14 s(100.00%) 1.999998774 - -14.359233880 Hartree
10 CR(1)C17 s(100.00%) 1.999993649 - -10.369391997 Hartree
11 CR(1)N18 s(100.00%) 1.999999504 - -14.477010158 Hartree
12 LP(1)N14 s(17.70%)p4.64(82.22%)d0.00(0.08%) 1.925001664 - -0.311046969 Hartree
13 BD(1)C1(C2) 1s(28.88%)p2.46(71.06%)d0.00(0.06%) 1.003954445 - -0.079474731 Hartree
14 BD(1)C2(C1) 2s(31.04%)p2.22(68.92%)d0.00(0.05%) 0.993305967 - -0.072487907 Hartree
15 BD(1)C1(C13) 1s(24.29%)p3.12(75.65%)d0.00(0.06%) 0.942160565 - -0.103405391 Hartree
16 BD(1)C13(C1) 13s(29.81%)p2.35(70.15%)d0.00(0.04%) 1.054838753 - -0.150431028 Hartree
17 BD(1)C1(H21) 1s(23.16%)p3.32(76.76%)d0.00(0.08%) 1.264306670 - -0.148065532 Hartree
18 BD(1)H21(C1) 21s(100.00%) 0.715340374 - 0.099158604 Hartree
19 BD(1)C1(H22) 1s(23.64%)p3.23(76.28%)d0.00(0.08%) 1.260903955 - -0.149853640 Hartree
20 BD(1)H22(C1) 22s(100.00%) 0.730613670 - 0.092539799 Hartree
21 BD(1)C2(C3) 2s(34.32%)p1.91(65.63%)d0.00(0.05%) 1.019653047 - -0.023071874 Hartree
22 BD(1)C3(C2) 3s(35.29%)p1.83(64.64%)d0.00(0.07%) 0.978823762 - -0.000406899 Hartree
23 BD(1)C2(C7) 2s(34.57%)p1.89(65.38%)d0.00(0.05%) 1.019526077 - -0.021929465 Hartree
24 BD(1)C7(C2) 7s(35.38%)p1.82(64.55%)d0.00(0.07%) 0.978536520 - -0.000060377 Hartree
25 BD(2)C2(C7) 2s(0.03%)p99.99(99.94%)d0.93(0.03%) 1.030477219 - -0.114917406 Hartree
26 BD(2)C7(C2) 7s(0.00%)p1.00(99.95%)d0.00(0.04%) 0.997697606 - -0.112498457 Hartree
27 BD(1)C3(C4) 3s(35.65%)p1.80(64.29%)d0.00(0.06%) 1.003877684 - -0.007209474 Hartree
28 BD(1)C4(C3) 4s(35.32%)p1.83(64.62%)d0.00(0.07%) 0.989779515 - -0.000977180 Hartree
29 BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.994329277 - -0.111696210 Hartree
30 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.987494188 - -0.108560542 Hartree
31 BD(1)C3(H12) 3s(28.99%)p2.45(70.93%)d0.00(0.08%) 1.244243990 - -0.123070337 Hartree
32 BD(1)H12(C3) 12s(100.00%) 0.750531985 - 0.107858002 Hartree
33 BD(1)C4(C5) 4s(35.27%)p1.83(64.66%)d0.00(0.06%) 0.999336966 - -0.006530052 Hartree
34 BD(1)C5(C4) 5s(35.20%)p1.84(64.73%)d0.00(0.07%) 0.996831084 - -0.005101661 Hartree
35 BD(1)C4(H11) 4s(29.35%)p2.40(70.58%)d0.00(0.07%) 1.246240529 - -0.119401872 Hartree
36 BD(1)H11(C4) 11s(100.00%) 0.748537500 - 0.114998401 Hartree
37 BD(1)C5(C6) 5s(35.29%)p1.83(64.65%)d0.00(0.07%) 0.996776204 - -0.004092885 Hartree
38 BD(1)C6(C5) 6s(35.34%)p1.83(64.60%)d0.00(0.06%) 0.999331359 - -0.005503873 Hartree
39 BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.987362436 - -0.108561153 Hartree
40 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.988241414 - -0.108709339 Hartree
41 BD(1)C5(H10) 5s(29.44%)p2.39(70.48%)d0.00(0.07%) 1.245720934 - -0.118919247 Hartree
42 BD(1)H10(C5) 10s(100.00%) 0.749384768 - 0.115300804 Hartree
43 BD(1)C6(C7) 6s(35.24%)p1.84(64.70%)d0.00(0.07%) 0.989448040 - -0.001890013 Hartree
44 BD(1)C7(C6) 7s(35.54%)p1.81(64.40%)d0.00(0.06%) 1.004318001 - -0.008848396 Hartree
45 BD(1)C6(H9) 6s(29.36%)p2.40(70.57%)d0.00(0.07%) 1.246184147 - -0.119404958 Hartree
46 BD(1)H9(C6) 9s(100.00%) 0.748523364 - 0.114900468 Hartree
47 BD(1)C7(H8) 7s(29.01%)p2.44(70.92%)d0.00(0.08%) 1.245155309 - -0.123592290 Hartree
48 BD(1)H8(C7) 8s(100.00%) 0.749898283 - 0.108544781 Hartree
49 BD(1)C13(N14) 13s(25.86%)p2.86(74.05%)d0.00(0.09%) 0.865349296 - -0.106545693 Hartree
50 BD(1)N14(C13) 14s(32.04%)p2.12(67.85%)d0.00(0.11%) 1.127679119 - -0.257811974 Hartree
51 BD(1)C13(C17) 13s(20.48%)p3.88(79.41%)d0.01(0.11%) 0.941251942 - -0.133737579 Hartree
52 BD(1)C17(C13) 17s(55.61%)p0.80(44.36%)d0.00(0.03%) 1.086874031 - -0.196926355 Hartree
53 BD(1)C13(H20) 13s(23.88%)p3.18(76.03%)d0.00(0.09%) 1.289889347 - -0.199569672 Hartree
54 BD(1)H20(C13) 20s(100.00%) 0.671760827 - 0.090002137 Hartree
55 BD(1)N14(H15) 14s(24.91%)p3.01(74.96%)d0.01(0.13%) 1.415214568 - -0.293727370 Hartree
56 BD(1)H15(N14) 15s(100.00%) 0.572415179 - 0.155696816 Hartree
57 BD(1)N14(H16) 14s(25.24%)p2.96(74.63%)d0.01(0.13%) 1.412238247 - -0.295044562 Hartree
58 BD(1)H16(N14) 16s(100.00%) 0.584447662 - 0.149216297 Hartree
59 BD(1)C17(N18) 17s(0.00%)p1.00(99.75%)d0.00(0.25%) 0.729411835 - -0.167342499 Hartree
60 BD(1)N18(C17) 18s(0.02%)p99.99(99.84%)d6.51(0.13%) 1.320181670 - -0.304189545 Hartree
61 BD(2)C17(N18) 17s(44.64%)p1.24(55.29%)d0.00(0.07%) 0.763922642 - 0.167574442 Hartree
62 BD(2)N18(C17) 18s(53.48%)p0.87(46.37%)d0.00(0.15%) 1.245153139 - -0.280809879 Hartree
63 BD(3)C17(N18) 17s(0.00%)p1.00(99.76%)d0.00(0.24%) 0.728851368 - -0.163467015 Hartree
64 BD(3)N18(C17) 18s(0.02%)p99.99(99.85%)d8.28(0.14%) 1.316366197 - -0.303308631 Hartree
65 BD(1)N18(H19) 18s(46.34%)p1.16(53.58%)d0.00(0.08%) 1.522084982 - -0.494036225 Hartree
66 BD(1)H19(N18) 19s(100.00%) 0.475401263 - 0.121246264 Hartree
67 RY(1)C1 s(0.08%)p99.99(95.97%)d47.06(3.95%) 0.005454904 - 1.057139677 Hartree
68 RY(2)C1 s(0.17%)p99.99(93.14%)d40.06(6.69%) 0.002158961 - 0.740447674 Hartree
69 RY(3)C1 s(57.07%)p0.07(4.14%)d0.68(38.79%) 0.000727546 - 1.608170319 Hartree
70 RY(4)C1 s(3.19%)p12.15(38.80%)d18.16(58.00%) 0.000275242 - 1.470735517 Hartree
71 RY(5)C1 s(18.48%)p0.95(17.64%)d3.46(63.88%) 0.000207354 - 1.763755992 Hartree
72 RY(6)C1 s(1.81%)p21.39(38.62%)d33.00(59.57%) 0.000095201 - 1.446780262 Hartree
73 RY(7)C1 s(28.10%)p0.21(5.98%)d2.35(65.92%) 0.000043780 - 2.600143954 Hartree
74 RY(8)C1 s(8.26%)p0.36(2.93%)d10.75(88.81%) 0.000018523 - 2.217184264 Hartree
75 RY(9)C1 s(43.41%)p0.06(2.53%)d1.25(54.05%) 0.000014435 - 2.520449644 Hartree
76 RY(10)C1 s(39.46%)p0.01(0.48%)d1.52(60.06%) 0.000005692 - 2.886871222 Hartree
77 RY(1)C2 s(1.84%)p49.51(91.00%)d3.90(7.16%) 0.004762392 - 1.308524606 Hartree
78 RY(2)C2 s(0.42%)p99.99(94.74%)d11.41(4.83%) 0.003707842 - 1.076161241 Hartree
79 RY(3)C2 s(7.37%)p11.83(87.20%)d0.74(5.43%) 0.002388814 - 0.836836483 Hartree
80 RY(4)C2 s(0.05%)p8.71(0.39%)d99.99(99.56%) 0.000703905 - 1.929398080 Hartree
81 RY(5)C2 s(80.46%)p0.05(4.08%)d0.19(15.46%) 0.000347365 - 1.327125543 Hartree
82 RY(6)C2 s(0.81%)p6.06(4.93%)d99.99(94.26%) 0.000203692 - 2.347357183 Hartree
83 RY(7)C2 s(7.96%)p1.12(8.95%)d10.44(83.09%) 0.000137132 - 1.749041006 Hartree
84 RY(8)C2 s(83.71%)p0.02(1.74%)d0.17(14.55%) 0.000060047 - 3.906436374 Hartree
85 RY(9)C2 s(16.49%)p0.43(7.02%)d4.64(76.49%) 0.000025578 - 2.547839197 Hartree
86 RY(10)C2 s(0.93%)p0.10(0.09%)d99.99(98.98%) 0.000003489 - 2.269176280 Hartree
87 RY(1)C3 s(0.05%)p99.99(93.11%)d99.99(6.85%) 0.004735176 - 1.258993435 Hartree
88 RY(2)C3 s(0.49%)p99.99(96.77%)d5.54(2.74%) 0.002153941 - 0.787857285 Hartree
89 RY(3)C3 s(0.11%)p99.99(20.89%)d99.99(79.00%) 0.000636936 - 1.659020454 Hartree
90 RY(4)C3 s(2.05%)p34.87(71.31%)d13.03(26.64%) 0.000471433 - 0.957435293 Hartree
91 RY(5)C3 s(90.45%)p0.02(1.84%)d0.09(7.72%) 0.000157800 - 1.096324976 Hartree
92 RY(6)C3 s(8.24%)p0.25(2.08%)d10.89(89.68%) 0.000090343 - 2.341515847 Hartree
93 RY(7)C3 s(87.68%)p0.01(0.82%)d0.13(11.50%) 0.000038728 - 3.902223878 Hartree
94 RY(8)C3 s(5.75%)p1.01(5.83%)d15.38(88.42%) 0.000011526 - 2.040522824 Hartree
95 RY(9)C3 s(3.60%)p1.97(7.08%)d24.79(89.31%) 0.000005478 - 2.173041845 Hartree
96 RY(10)C3 s(1.66%)p0.27(0.45%)d58.95(97.89%) 0.000000972 - 2.285849054 Hartree
97 RY(1)C4 s(0.11%)p99.99(92.81%)d67.44(7.08%) 0.004784660 - 1.258620887 Hartree
98 RY(2)C4 s(0.26%)p99.99(98.72%)d3.90(1.02%) 0.002476135 - 0.715711993 Hartree
99 RY(3)C4 s(0.07%)p99.99(7.43%)d99.99(92.50%) 0.000633703 - 1.841467941 Hartree
100 RY(4)C4 s(0.30%)p99.99(81.97%)d60.06(17.73%) 0.000379072 - 0.808608955 Hartree
101 RY(5)C4 s(87.49%)p0.00(0.31%)d0.14(12.20%) 0.000152314 - 1.166614671 Hartree
102 RY(6)C4 s(10.67%)p0.12(1.28%)d8.25(88.05%) 0.000113993 - 2.194921337 Hartree
103 RY(7)C4 s(97.63%)p0.00(0.04%)d0.02(2.33%) 0.000042815 - 4.203258422 Hartree
104 RY(8)C4 s(0.48%)p14.41(6.93%)d99.99(92.58%) 0.000003004 - 2.151254965 Hartree
105 RY(9)C4 s(2.98%)p0.10(0.30%)d32.48(96.72%) 0.000000292 - 2.337921498 Hartree
106 RY(10)C4 s(0.08%)p99.99(10.38%)d99.99(89.54%) 0.000000471 - 1.705355823 Hartree
107 RY(1)C5 s(0.20%)p99.99(92.25%)d38.49(7.55%) 0.004590056 - 1.265434086 Hartree
108 RY(2)C5 s(0.00%)p1.00(98.92%)d0.01(1.08%) 0.002217769 - 0.712228954 Hartree
109 RY(3)C5 s(0.00%)p1.00(0.97%)d99.99(99.03%) 0.000606284 - 1.925639539 Hartree
110 RY(4)C5 s(0.02%)p99.99(88.90%)d99.99(11.08%) 0.000403707 - 0.717748481 Hartree
111 RY(5)C5 s(0.38%)p2.97(1.14%)d99.99(98.48%) 0.000119736 - 2.341853245 Hartree
112 RY(6)C5 s(97.44%)p0.00(0.09%)d0.03(2.47%) 0.000108150 - 1.015850373 Hartree
113 RY(7)C5 s(98.80%)p0.00(0.02%)d0.01(1.19%) 0.000039116 - 4.205844195 Hartree
114 RY(8)C5 s(0.32%)p23.32(7.56%)d99.99(92.12%) 0.000003117 - 2.137076428 Hartree
115 RY(9)C5 s(1.38%)p3.65(5.05%)d67.65(93.56%) 0.000000282 - 2.040031335 Hartree
116 RY(10)C5 s(1.52%)p3.48(5.29%)d61.35(93.19%) 0.000000113 - 1.995083290 Hartree
117 RY(1)C6 s(0.11%)p99.99(92.84%)d64.50(7.05%) 0.004798147 - 1.257925095 Hartree
118 RY(2)C6 s(0.19%)p99.99(98.78%)d5.31(1.03%) 0.002473259 - 0.715188855 Hartree
119 RY(3)C6 s(0.08%)p46.44(3.80%)d99.99(96.11%) 0.000610203 - 1.891733223 Hartree
120 RY(4)C6 s(0.18%)p99.99(86.11%)d77.71(13.71%) 0.000401582 - 0.753632292 Hartree
121 RY(5)C6 s(84.78%)p0.00(0.19%)d0.18(15.04%) 0.000146527 - 1.202320494 Hartree
122 RY(6)C6 s(13.64%)p0.09(1.24%)d6.24(85.12%) 0.000112851 - 2.154364438 Hartree
123 RY(7)C6 s(97.79%)p0.00(0.03%)d0.02(2.17%) 0.000043138 - 4.206263955 Hartree
124 RY(8)C6 s(0.44%)p15.80(6.97%)d99.99(92.59%) 0.000003001 - 2.152713828 Hartree
125 RY(9)C6 s(2.77%)p0.15(0.40%)d34.91(96.82%) 0.000000461 - 2.324912201 Hartree
126 RY(10)C6 s(0.08%)p99.99(9.81%)d99.99(90.11%) 0.000000627 - 1.722037568 Hartree
127 RY(1)C7 s(0.04%)p99.99(93.13%)d99.99(6.83%) 0.004775068 - 1.256047180 Hartree
128 RY(2)C7 s(0.34%)p99.99(97.06%)d7.76(2.60%) 0.002095742 - 0.783869213 Hartree
129 RY(3)C7 s(0.04%)p99.99(35.68%)d99.99(64.28%) 0.000699537 - 1.463535121 Hartree
130 RY(4)C7 s(1.71%)p33.83(58.00%)d23.50(40.28%) 0.000519486 - 1.151622324 Hartree
131 RY(5)C7 s(87.34%)p0.02(1.68%)d0.13(10.98%) 0.000147718 - 1.144399384 Hartree
132 RY(6)C7 s(10.80%)p0.18(1.93%)d8.08(87.28%) 0.000092660 - 2.271251263 Hartree
133 RY(7)C7 s(87.33%)p0.01(0.69%)d0.14(11.98%) 0.000040334 - 3.899920160 Hartree
134 RY(8)C7 s(6.44%)p0.68(4.39%)d13.85(89.17%) 0.000016308 - 2.019810119 Hartree
135 RY(9)C7 s(4.10%)p1.74(7.14%)d21.64(88.76%) 0.000006113 - 2.231811639 Hartree
136 RY(10)C7 s(1.94%)p0.24(0.47%)d50.31(97.59%) 0.000001587 - 2.296442546 Hartree
137 RY(1)H8 s(100.00%) 0.000921813 - 0.590722887 Hartree
138 RY(1)H9 s(100.00%) 0.000763574 - 0.575377441 Hartree
139 RY(1)H10 s(100.00%) 0.000738066 - 0.575701225 Hartree
140 RY(1)H11 s(100.00%) 0.000766847 - 0.575570007 Hartree
141 RY(1)H12 s(100.00%) 0.000908068 - 0.591894111 Hartree
142 RY(1)C13 s(7.28%)p9.55(69.47%)d3.20(23.25%) 0.003252679 - 1.057577508 Hartree
143 RY(2)C13 s(4.45%)p15.64(69.63%)d5.82(25.91%) 0.002641259 - 1.291874484 Hartree
144 RY(3)C13 s(12.11%)p4.93(59.76%)d2.32(28.13%) 0.001385457 - 1.276644727 Hartree
145 RY(4)C13 s(2.53%)p15.14(38.27%)d23.42(59.20%) 0.001220601 - 1.584197898 Hartree
146 RY(5)C13 s(28.88%)p0.08(2.45%)d2.38(68.68%) 0.000585294 - 1.697453591 Hartree
147 RY(6)C13 s(7.23%)p3.27(23.64%)d9.56(69.13%) 0.000320858 - 1.751661331 Hartree
148 RY(7)C13 s(41.25%)p0.24(9.84%)d1.19(48.91%) 0.000223645 - 1.844011380 Hartree
149 RY(8)C13 s(0.54%)p5.36(2.90%)d99.99(96.56%) 0.000105476 - 1.947274065 Hartree
150 RY(9)C13 s(95.33%)p0.02(1.79%)d0.03(2.88%) 0.000036726 - 4.241935226 Hartree
151 RY(10)C13 s(0.36%)p62.35(22.62%)d99.99(77.02%) 0.000005711 - 1.764210242 Hartree
152 RY(1)N14 s(2.73%)p34.21(93.34%)d1.44(3.93%) 0.002478282 - 0.830683167 Hartree
153 RY(2)N14 s(2.51%)p33.28(83.45%)d5.60(14.04%) 0.001286106 - 1.138512224 Hartree
154 RY(3)N14 s(64.37%)p0.48(30.61%)d0.08(5.03%) 0.000238871 - 1.375208370 Hartree
155 RY(4)N14 s(22.83%)p2.19(50.08%)d1.19(27.09%) 0.000055594 - 1.461368901 Hartree
156 RY(5)N14 s(0.84%)p1.23(1.03%)d99.99(98.13%) 0.000013482 - 1.857088384 Hartree
157 RY(6)N14 s(1.91%)p6.84(13.07%)d44.49(85.02%) 0.000009468 - 1.802906213 Hartree
158 RY(7)N14 s(0.44%)p26.56(11.75%)d99.99(87.80%) 0.000006327 - 1.858442890 Hartree
159 RY(8)N14 s(1.70%)p0.32(0.55%)d57.51(97.75%) 0.000004183 - 2.062998908 Hartree
160 RY(9)N14 s(72.48%)p0.20(14.37%)d0.18(13.15%) 0.000000150 - 2.959973589 Hartree
161 RY(10)N14 s(30.30%)p0.07(2.09%)d2.23(67.60%) 0.000000972 - 2.513782279 Hartree
162 RY(1)H15 s(100.00%) 0.000779067 - 0.600827746 Hartree
163 RY(1)H16 s(100.00%) 0.001157904 - 0.618555126 Hartree
164 RY(1)C17 s(87.22%)p0.14(11.90%)d0.01(0.88%) 0.005838599 - 0.822195762 Hartree
165 RY(2)C17 s(3.37%)p26.61(89.58%)d2.10(7.06%) 0.002958871 - 0.727162316 Hartree
166 RY(3)C17 s(0.33%)p99.99(50.24%)d99.99(49.43%) 0.001928236 - 1.350752851 Hartree
167 RY(4)C17 s(9.98%)p5.44(54.35%)d3.57(35.67%) 0.001160645 - 1.474146229 Hartree
168 RY(5)C17 s(13.53%)p1.82(24.60%)d4.57(61.87%) 0.000517287 - 1.927749206 Hartree
169 RY(6)C17 s(41.63%)p0.65(27.26%)d0.75(31.10%) 0.000144027 - 2.311343539 Hartree
170 RY(7)C17 s(27.71%)p1.30(35.92%)d1.31(36.37%) 0.000070949 - 1.946490951 Hartree
171 RY(8)C17 s(8.53%)p0.64(5.50%)d10.08(85.97%) 0.000019993 - 1.797384857 Hartree
172 RY(9)C17 s(0.04%)p10.76(0.38%)d99.99(99.59%) 0.000008207 - 1.698506476 Hartree
173 RY(10)C17 s(7.41%)p0.15(1.11%)d12.34(91.48%) 0.000003000 - 3.185982941 Hartree
174 RY(1)N18 s(78.74%)p0.27(21.21%)d0.00(0.05%) 0.004144556 - 1.869839819 Hartree
175 RY(2)N18 s(0.05%)p99.99(97.12%)d52.94(2.83%) 0.000240714 - 0.687308672 Hartree
176 RY(3)N18 s(2.66%)p35.04(93.19%)d1.56(4.15%) 0.000134752 - 0.789977039 Hartree
177 RY(4)N18 s(18.81%)p2.09(39.39%)d2.22(41.80%) 0.000008144 - 1.832497697 Hartree
178 RY(5)N18 s(6.64%)p3.47(23.05%)d10.59(70.31%) 0.000005958 - 1.704434980 Hartree
179 RY(6)N18 s(60.25%)p0.08(4.74%)d0.58(35.02%) 0.000002634 - 3.025393720 Hartree
180 RY(7)N18 s(4.20%)p2.03(8.53%)d20.77(87.27%) 0.000001876 - 1.921647706 Hartree
181 RY(8)N18 s(0.86%)p1.81(1.56%)d99.99(97.58%) 0.000000106 - 1.802519382 Hartree
182 RY(9)N18 s(14.77%)p0.45(6.66%)d5.32(78.57%) 0.000000857 - 2.156402888 Hartree
183 RY(10)N18 s(13.16%)p0.37(4.93%)d6.23(81.91%) 0.000000505 - 2.396539227 Hartree
184 RY(1)H19 s(100.00%) 0.000705631 - 0.483574955 Hartree
185 RY(1)H20 s(100.00%) 0.001249917 - 0.617436760 Hartree
186 RY(1)H21 s(100.00%) 0.001270018 - 0.650910321 Hartree
187 RY(1)H22 s(100.00%) 0.001237877 - 0.664325837 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 156 1.999993892 - -10.224611690 Hartree
2 CR(1)C2 157 1.999995983 - -10.212296689 Hartree
3 CR(1)C3 158 1.999996361 - -10.199860977 Hartree
4 CR(1)C4 159 1.999996339 - -10.198214993 Hartree
5 CR(1)C5 160 1.999996352 - -10.197723006 Hartree
6 CR(1)C6 161 1.999996341 - -10.198056820 Hartree
7 CR(1)C7 162 1.999996277 - -10.200192792 Hartree
8 CR(1)C13 163 1.999992743 - -10.306231429 Hartree
9 CR(1)N14 164 1.999998774 - -14.359233880 Hartree
10 CR(1)C17 165 1.999993649 - -10.369391997 Hartree
11 CR(1)N18 166 1.999999504 - -14.477010158 Hartree
12 LP(1)N14 167 1.925001664 - -0.311046969 Hartree
13 BD(1)C1-C2 168, 169 1.976512383 - -0.554454138 Hartree
14 BD(1)C1-C13 170, 171 1.954901320 - -0.564644637 Hartree
15 BD(1)C1-H21 172, 173 1.968575000 - -0.487980524 Hartree
16 BD(1)C1-H22 174, 175 1.981670363 - -0.492969500 Hartree
17 BD(1)C2-C3 176, 177 1.976364311 - -0.590209882 Hartree
18 BD(1)C2-C7 178, 179 1.976558007 - -0.591669098 Hartree
19 BD(2)C2-C7 180, 181 1.669269736 - -0.254567418 Hartree
20 BD(1)C3-C4 182, 183 1.980317273 - -0.588782382 Hartree
21 BD(2)C3-C4 184, 185 1.665252906 - -0.251168104 Hartree
22 BD(1)C3-H12 186, 187 1.982551305 - -0.488572043 Hartree
23 BD(1)C4-C5 188, 189 1.981735848 - -0.587311991 Hartree
24 BD(1)C4-H11 190, 191 1.983157082 - -0.486470329 Hartree
25 BD(1)C5-C6 192, 193 1.981774609 - -0.588083218 Hartree
26 BD(2)C5-C6 194, 195 1.656285272 - -0.249327246 Hartree
27 BD(1)C5-H10 196, 197 1.983311178 - -0.486512070 Hartree
28 BD(1)C6-C7 198, 199 1.980251094 - -0.588052690 Hartree
29 BD(1)C6-H9 200, 201 1.983094467 - -0.486468986 Hartree
30 BD(1)C7-H8 202, 203 1.982678277 - -0.488963891 Hartree
31 BD(1)C13-N14 204, 205 1.977761964 - -0.688508028 Hartree
32 BD(1)C13-C17 206, 207 1.984166143 - -0.673591859 Hartree
33 BD(1)C13-H20 208, 209 1.944612890 - -0.531106991 Hartree
34 BD(1)N14-H15 210, 211 1.982852196 - -0.603201135 Hartree
35 BD(1)N14-H16 212, 213 1.989616738 - -0.605554003 Hartree
36 BD(1)C17-N18 214, 215 1.994893310 - -0.466807524 Hartree
37 BD(2)C17-N18 216, 217 1.994864429 - -0.983032293 Hartree
38 BD(3)C17-N18 218, 219 1.993644205 - -0.465981430 Hartree
39 BD(1)N18-H19 220, 221 1.992795652 - -0.766122677 Hartree
40 BD*(1)C1-C2 0.020748028 - 0.402491500 Hartree
41 BD*(1)C1-C13 0.042097999 - 0.310808219 Hartree
42 BD*(1)C1-H21 0.011072044 - 0.439073597 Hartree
43 BD*(1)C1-H22 0.009847262 - 0.435655659 Hartree
44 BD*(1)C2-C3 0.022112498 - 0.566731109 Hartree
45 BD*(1)C2-C7 0.021504589 - 0.569679256 Hartree
46 BD*(2)C2-C7 0.358905089 β 0.027151555 Hartree
47 BD*(1)C3-C4 0.013339926 β 0.580595728 Hartree
48 BD*(2)C3-C4 0.316570559 β 0.030911351 Hartree
49 BD*(1)C3-H12 0.012224670 β 0.473359708 Hartree
50 BD*(1)C4-C5 0.014432201 β 0.575680279 Hartree
51 BD*(1)C4-H11 0.011620947 β 0.482066858 Hartree
52 BD*(1)C5-C6 0.014332954 β 0.578486460 Hartree
53 BD*(2)C5-C6 0.319318579 β 0.032056754 Hartree
54 BD*(1)C5-H10 0.011794525 β 0.482893628 Hartree
55 BD*(1)C6-C7 0.013514948 β 0.577314280 Hartree
56 BD*(1)C6-H9 0.011613044 β 0.481964495 Hartree
57 BD*(1)C7-H8 0.012375314 β 0.473916382 Hartree
58 BD*(1)C13-N14 0.015266452 β 0.324150361 Hartree
59 BD*(1)C13-C17 0.043959830 β 0.342927924 Hartree
60 BD*(1)C13-H20 0.017037284 β 0.421539456 Hartree
61 BD*(1)N14-H15 0.004777551 β 0.465170581 Hartree
62 BD*(1)N14-H16 0.007069170 β 0.459725738 Hartree
63 BD*(1)C17-N18 0.054700195 β -0.004724519 Hartree
64 BD*(2)C17-N18 0.014211352 β 0.869796856 Hartree
65 BD*(3)C17-N18 0.051573360 β -0.000794216 Hartree
66 BD*(1)N18-H19 0.004690593 β 0.393332715 Hartree
67 RY(1)C1 222 0.005454904 β 1.057139677 Hartree
68 RY(2)C1 223 0.002158961 β 0.740447674 Hartree
69 RY(3)C1 224 0.000727546 β 1.608170319 Hartree
70 RY(4)C1 225 0.000275242 β 1.470735517 Hartree
71 RY(5)C1 226 0.000207354 β 1.763755992 Hartree
72 RY(6)C1 227 0.000095201 β 1.446780262 Hartree
73 RY(7)C1 228 0.000043780 β 2.600143954 Hartree
74 RY(8)C1 229 0.000018523 β 2.217184264 Hartree
75 RY(9)C1 230 0.000014435 β 2.520449644 Hartree
76 RY(10)C1 231 0.000005692 β 2.886871222 Hartree
77 RY(1)C2 232 0.004762392 β 1.308524606 Hartree
78 RY(2)C2 233 0.003707842 β 1.076161241 Hartree
79 RY(3)C2 234 0.002388814 β 0.836836483 Hartree
80 RY(4)C2 235 0.000703905 β 1.929398080 Hartree
81 RY(5)C2 236 0.000347365 β 1.327125543 Hartree
82 RY(6)C2 237 0.000203692 β 2.347357183 Hartree
83 RY(7)C2 238 0.000137132 β 1.749041006 Hartree
84 RY(8)C2 239 0.000060047 β 3.906436374 Hartree
85 RY(9)C2 240 0.000025578 β 2.547839197 Hartree
86 RY(10)C2 241 0.000003489 β 2.269176280 Hartree
87 RY(1)C3 242 0.004735176 β 1.258993435 Hartree
88 RY(2)C3 243 0.002153941 β 0.787857285 Hartree
89 RY(3)C3 244 0.000636936 β 1.659020454 Hartree
90 RY(4)C3 245 0.000471433 β 0.957435293 Hartree
91 RY(5)C3 246 0.000157800 β 1.096324976 Hartree
92 RY(6)C3 247 0.000090343 β 2.341515847 Hartree
93 RY(7)C3 248 0.000038728 β 3.902223878 Hartree
94 RY(8)C3 249 0.000011526 β 2.040522824 Hartree
95 RY(9)C3 250 0.000005478 β 2.173041845 Hartree
96 RY(10)C3 251 0.000000972 β 2.285849054 Hartree
97 RY(1)C4 252 0.004784660 β 1.258620887 Hartree
98 RY(2)C4 253 0.002476135 β 0.715711993 Hartree
99 RY(3)C4 254 0.000633703 β 1.841467941 Hartree
100 RY(4)C4 255 0.000379072 β 0.808608955 Hartree
101 RY(5)C4 256 0.000152314 β 1.166614671 Hartree
102 RY(6)C4 257 0.000113993 β 2.194921337 Hartree
103 RY(7)C4 258 0.000042815 β 4.203258422 Hartree
104 RY(8)C4 259 0.000003004 β 2.151254965 Hartree
105 RY(9)C4 260 0.000000292 β 2.337921498 Hartree
106 RY(10)C4 261 0.000000471 β 1.705355823 Hartree
107 RY(1)C5 262 0.004590056 β 1.265434086 Hartree
108 RY(2)C5 263 0.002217769 β 0.712228954 Hartree
109 RY(3)C5 264 0.000606284 β 1.925639539 Hartree
110 RY(4)C5 265 0.000403707 β 0.717748481 Hartree
111 RY(5)C5 266 0.000119736 β 2.341853245 Hartree
112 RY(6)C5 267 0.000108150 β 1.015850373 Hartree
113 RY(7)C5 268 0.000039116 β 4.205844195 Hartree
114 RY(8)C5 269 0.000003117 β 2.137076428 Hartree
115 RY(9)C5 270 0.000000282 β 2.040031335 Hartree
116 RY(10)C5 271 0.000000113 β 1.995083290 Hartree
117 RY(1)C6 272 0.004798147 β 1.257925095 Hartree
118 RY(2)C6 273 0.002473259 β 0.715188855 Hartree
119 RY(3)C6 274 0.000610203 β 1.891733223 Hartree
120 RY(4)C6 275 0.000401582 β 0.753632292 Hartree
121 RY(5)C6 276 0.000146527 β 1.202320494 Hartree
122 RY(6)C6 277 0.000112851 β 2.154364438 Hartree
123 RY(7)C6 278 0.000043138 β 4.206263955 Hartree
124 RY(8)C6 279 0.000003001 β 2.152713828 Hartree
125 RY(9)C6 280 0.000000461 β 2.324912201 Hartree
126 RY(10)C6 281 0.000000627 β 1.722037568 Hartree
127 RY(1)C7 282 0.004775068 β 1.256047180 Hartree
128 RY(2)C7 283 0.002095742 β 0.783869213 Hartree
129 RY(3)C7 284 0.000699537 β 1.463535121 Hartree
130 RY(4)C7 285 0.000519486 β 1.151622324 Hartree
131 RY(5)C7 286 0.000147718 β 1.144399384 Hartree
132 RY(6)C7 287 0.000092660 β 2.271251263 Hartree
133 RY(7)C7 288 0.000040334 β 3.899920160 Hartree
134 RY(8)C7 289 0.000016308 β 2.019810119 Hartree
135 RY(9)C7 290 0.000006113 β 2.231811639 Hartree
136 RY(10)C7 291 0.000001587 β 2.296442546 Hartree
137 RY(1)H8 292 0.000921813 β 0.590722887 Hartree
138 RY(1)H9 293 0.000763574 β 0.575377441 Hartree
139 RY(1)H10 294 0.000738066 β 0.575701225 Hartree
140 RY(1)H11 295 0.000766847 β 0.575570007 Hartree
141 RY(1)H12 296 0.000908068 β 0.591894111 Hartree
142 RY(1)C13 297 0.003252679 β 1.057577508 Hartree
143 RY(2)C13 298 0.002641259 β 1.291874484 Hartree
144 RY(3)C13 299 0.001385457 β 1.276644727 Hartree
145 RY(4)C13 300 0.001220601 β 1.584197898 Hartree
146 RY(5)C13 301 0.000585294 β 1.697453591 Hartree
147 RY(6)C13 302 0.000320858 β 1.751661331 Hartree
148 RY(7)C13 303 0.000223645 β 1.844011380 Hartree
149 RY(8)C13 304 0.000105476 β 1.947274065 Hartree
150 RY(9)C13 305 0.000036726 β 4.241935226 Hartree
151 RY(10)C13 306 0.000005711 β 1.764210242 Hartree
152 RY(1)N14 307 0.002478282 β 0.830683167 Hartree
153 RY(2)N14 308 0.001286106 β 1.138512224 Hartree
154 RY(3)N14 309 0.000238871 β 1.375208370 Hartree
155 RY(4)N14 310 0.000055594 β 1.461368901 Hartree
156 RY(5)N14 311 0.000013482 β 1.857088384 Hartree
157 RY(6)N14 312 0.000009468 β 1.802906213 Hartree
158 RY(7)N14 313 0.000006327 β 1.858442890 Hartree
159 RY(8)N14 314 0.000004183 β 2.062998908 Hartree
160 RY(9)N14 315 0.000000150 β 2.959973589 Hartree
161 RY(10)N14 316 0.000000972 β 2.513782279 Hartree
162 RY(1)H15 317 0.000779067 β 0.600827746 Hartree
163 RY(1)H16 318 0.001157904 β 0.618555126 Hartree
164 RY(1)C17 319 0.005838599 β 0.822195762 Hartree
165 RY(2)C17 320 0.002958871 β 0.727162316 Hartree
166 RY(3)C17 321 0.001928236 β 1.350752851 Hartree
167 RY(4)C17 322 0.001160645 β 1.474146229 Hartree
168 RY(5)C17 323 0.000517287 β 1.927749206 Hartree
169 RY(6)C17 324 0.000144027 β 2.311343539 Hartree
170 RY(7)C17 325 0.000070949 β 1.946490951 Hartree
171 RY(8)C17 326 0.000019993 β 1.797384857 Hartree
172 RY(9)C17 327 0.000008207 β 1.698506476 Hartree
173 RY(10)C17 328 0.000003000 β 3.185982941 Hartree
174 RY(1)N18 329 0.004144556 β 1.869839819 Hartree
175 RY(2)N18 330 0.000240714 β 0.687308672 Hartree
176 RY(3)N18 331 0.000134752 β 0.789977039 Hartree
177 RY(4)N18 332 0.000008144 β 1.832497697 Hartree
178 RY(5)N18 333 0.000005958 β 1.704434980 Hartree
179 RY(6)N18 334 0.000002634 β 3.025393720 Hartree
180 RY(7)N18 335 0.000001876 β 1.921647706 Hartree
181 RY(8)N18 336 0.000000106 β 1.802519382 Hartree
182 RY(9)N18 337 0.000000857 β 2.156402888 Hartree
183 RY(10)N18 338 0.000000505 β 2.396539227 Hartree
184 RY(1)H19 339 0.000705631 β 0.483574955 Hartree
185 RY(1)H20 340 0.001249917 β 0.617436760 Hartree
186 RY(1)H21 341 0.001270018 β 0.650910321 Hartree
187 RY(1)H22 342 0.001237877 β 0.664325837 Hartree

Quote

IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE