WebMO Job Summary

556788: C8H9ONBr(+1) para brominated arenium acetanilide 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 C8H9BrNO(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -3011.77665323 Hartree
Dipole Moment 8.0372 Debye
Server batch (569851)
CPU time 873.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.4589884 0.08202302407
b 0.3068155 0.01023426347
c 0.2901205 0.00967737821

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -482.93625 Ha
2 - 2 - -61.8981 Ha
3 - 2 - -56.41931 Ha
4 - 2 - -56.41482 Ha
5 - 2 - -56.4147 Ha
6 - 2 - -19.18509 Ha
7 - 2 - -14.44773 Ha
8 - 2 - -10.35329 Ha
9 - 2 - -10.33481 Ha
10 - 2 - -10.29415 Ha
11 - 2 - -10.26677 Ha
12 - 2 - -10.26601 Ha
13 - 2 - -10.25066 Ha
14 - 2 - -10.24458 Ha
15 - 2 - -10.21394 Ha
16 - 2 - -8.60899 Ha
17 - 2 - -6.56403 Ha
18 - 2 - -6.54948 Ha
19 - 2 - -6.54915 Ha
20 - 2 - -2.67932 Ha
21 - 2 - -2.6754 Ha
22 - 2 - -2.67513 Ha
23 - 2 - -2.66355 Ha
24 - 2 - -2.66354 Ha
25 - 2 - -1.10279 Ha
26 - 2 - -1.01498 Ha
27 - 2 - -0.91351 Ha
28 - 2 - -0.83535 Ha
29 - 2 - -0.81577 Ha
30 - 2 - -0.78662 Ha
31 - 2 - -0.74393 Ha
32 - 2 - -0.68655 Ha
33 - 2 - -0.6753 Ha
34 - 2 - -0.61978 Ha
35 - 2 - -0.59494 Ha
36 - 2 - -0.55013 Ha
37 - 2 - -0.52962 Ha
38 - 2 - -0.49791 Ha
39 - 2 - -0.49746 Ha
40 - 2 - -0.4864 Ha
41 - 2 - -0.48083 Ha
42 - 2 - -0.47257 Ha
43 - 2 - -0.45992 Ha
44 - 2 - -0.43573 Ha
45 - 2 - -0.4256 Ha
46 - 2 - -0.41476 Ha
47 - 2 - -0.3979 Ha
48 - 2 - -0.39078 Ha
49 - 2 - -0.33152 Ha
50 - 2 - -0.3215 Ha
51 - 2 - -0.30964 Ha
52 - 2 - -0.30463 Ha
53 - 2 - -0.29843 Ha
54 - 0 - -0.15381 Ha
55 - 0 - -0.04714 Ha
56 - 0 - -0.04504 Ha
57 - 0 - -0.01288 Ha
58 - 0 - 0.05556 Ha
59 - 0 - 0.06349 Ha
60 - 0 - 0.08943 Ha
61 - 0 - 0.11143 Ha
62 - 0 - 0.12683 Ha
63 - 0 - 0.13306 Ha
64 - 0 - 0.13641 Ha
65 - 0 - 0.14814 Ha
66 - 0 - 0.1612 Ha
67 - 0 - 0.16653 Ha
68 - 0 - 0.1688 Ha
69 - 0 - 0.17604 Ha
70 - 0 - 0.21562 Ha
71 - 0 - 0.23887 Ha
72 - 0 - 0.25798 Ha
73 - 0 - 0.27726 Ha
74 - 0 - 0.2935 Ha
75 - 0 - 0.3059 Ha
76 - 0 - 0.32961 Ha
77 - 0 - 0.37605 Ha
78 - 0 - 0.40574 Ha
79 - 0 - 0.41772 Ha
80 - 0 - 0.4301 Ha
81 - 0 - 0.4504 Ha
82 - 0 - 0.4577 Ha
83 - 0 - 0.46629 Ha
84 - 0 - 0.47156 Ha
85 - 0 - 0.47533 Ha
86 - 0 - 0.48578 Ha
87 - 0 - 0.48913 Ha
88 - 0 - 0.50617 Ha
89 - 0 - 0.51962 Ha
90 - 0 - 0.52593 Ha
91 - 0 - 0.53571 Ha
92 - 0 - 0.54555 Ha
93 - 0 - 0.55253 Ha
94 - 0 - 0.57 Ha
95 - 0 - 0.57625 Ha
96 - 0 - 0.58746 Ha
97 - 0 - 0.59869 Ha
98 - 0 - 0.61483 Ha
99 - 0 - 0.63232 Ha
100 - 0 - 0.6506 Ha
101 - 0 - 0.69032 Ha
102 - 0 - 0.70258 Ha
103 - 0 - 0.73148 Ha
104 - 0 - 0.75141 Ha
105 - 0 - 0.7801 Ha
106 - 0 - 0.78663 Ha
107 - 0 - 0.78972 Ha
108 - 0 - 0.81931 Ha
109 - 0 - 0.82336 Ha
110 - 0 - 0.82815 Ha
111 - 0 - 0.8358 Ha
112 - 0 - 0.85119 Ha
113 - 0 - 0.87638 Ha
114 - 0 - 0.88346 Ha
115 - 0 - 0.89413 Ha
116 - 0 - 0.9085 Ha
117 - 0 - 0.91284 Ha
118 - 0 - 0.93658 Ha
119 - 0 - 0.94364 Ha
120 - 0 - 0.97788 Ha
121 - 0 - 0.98934 Ha
122 - 0 - 1.02812 Ha
123 - 0 - 1.04431 Ha
124 - 0 - 1.10889 Ha
125 - 0 - 1.11517 Ha
126 - 0 - 1.14308 Ha
127 - 0 - 1.2037 Ha
128 - 0 - 1.21492 Ha
129 - 0 - 1.23934 Ha
130 - 0 - 1.27333 Ha
131 - 0 - 1.30782 Ha
132 - 0 - 1.33477 Ha
133 - 0 - 1.37202 Ha
134 - 0 - 1.39806 Ha
135 - 0 - 1.40571 Ha
136 - 0 - 1.43447 Ha
137 - 0 - 1.43918 Ha
138 - 0 - 1.44716 Ha
139 - 0 - 1.48615 Ha
140 - 0 - 1.52655 Ha
141 - 0 - 1.54492 Ha
142 - 0 - 1.61335 Ha
143 - 0 - 1.64665 Ha
144 - 0 - 1.67097 Ha
145 - 0 - 1.72436 Ha
146 - 0 - 1.74336 Ha
147 - 0 - 1.76363 Ha
148 - 0 - 1.78858 Ha
149 - 0 - 1.8013 Ha
150 - 0 - 1.82435 Ha
151 - 0 - 1.86853 Ha
152 - 0 - 1.87192 Ha
153 - 0 - 1.91543 Ha
154 - 0 - 1.91758 Ha
155 - 0 - 1.93278 Ha
156 - 0 - 1.96829 Ha
157 - 0 - 1.97982 Ha
158 - 0 - 2.03909 Ha
159 - 0 - 2.0542 Ha
160 - 0 - 2.0756 Ha
161 - 0 - 2.0766 Ha
162 - 0 - 2.11552 Ha
163 - 0 - 2.16484 Ha
164 - 0 - 2.17099 Ha
165 - 0 - 2.2217 Ha
166 - 0 - 2.28469 Ha
167 - 0 - 2.2902 Ha
168 - 0 - 2.30712 Ha
169 - 0 - 2.31973 Ha
170 - 0 - 2.36963 Ha
171 - 0 - 2.39571 Ha
172 - 0 - 2.41941 Ha
173 - 0 - 2.51 Ha
174 - 0 - 2.52615 Ha
175 - 0 - 2.54221 Ha
176 - 0 - 2.56604 Ha
177 - 0 - 2.62497 Ha
178 - 0 - 2.64081 Ha
179 - 0 - 2.6912 Ha
180 - 0 - 2.70824 Ha
181 - 0 - 2.76915 Ha
182 - 0 - 2.86091 Ha
183 - 0 - 2.93127 Ha
184 - 0 - 2.94711 Ha
185 - 0 - 3.21364 Ha
186 - 0 - 3.27288 Ha
187 - 0 - 3.95934 Ha
188 - 0 - 4.02462 Ha
189 - 0 - 4.05609 Ha
190 - 0 - 4.08008 Ha
191 - 0 - 4.15456 Ha
192 - 0 - 4.18854 Ha
193 - 0 - 4.27121 Ha
194 - 0 - 4.32806 Ha
195 - 0 - 4.45267 Ha
196 - 0 - 4.65513 Ha
197 - 0 - 8.60057 Ha
198 - 0 - 73.10383 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.79075  
2 C 0.74157  
3 N -0.56091  
4 C 0.36100  
5 C -0.26983  
6 C -0.08647  
7 C -0.35872  
8 C -0.07578  
9 C -0.27894  
10 H 0.30058  
11 H 0.28640  
12 Br 0.05380  
13 H 0.34348  
14 H 0.28785  
15 H 0.28460  
16 H 0.46753  
17 O -0.55014  
18 H 0.28120  
19 H 0.28152  
20 H 0.28202  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994180 - -10.213901028 Hartree
2 C1 Val(2s) 1.144205068 - -0.235388413 Hartree
3 C1 Ryd(3s) 0.000301636 - 1.317491166 Hartree
4 C1 Ryd(4s) 0.000023266 - 4.192835272 Hartree
5 C1 Val(2p) 1.129109234 - -0.108889748 Hartree
6 C1 Ryd(3p) 0.001486518 - 0.572072860 Hartree
7 C1 Val(2p) 1.253759542 - -0.119531287 Hartree
8 C1 Ryd(3p) 0.001692842 - 0.627501143 Hartree
9 C1 Val(2p) 1.255723393 - -0.123679889 Hartree
10 C1 Ryd(3p) 0.000244256 - 0.607159453 Hartree
11 C1 Ryd(3d) 0.001063011 - 2.182704923 Hartree
12 C1 Ryd(3d) 0.000326715 - 1.805363607 Hartree
13 C1 Ryd(3d) 0.001286391 - 2.100220552 Hartree
14 C1 Ryd(3d) 0.000604452 - 1.973765820 Hartree
15 C1 Ryd(3d) 0.000929310 - 2.052854775 Hartree
16 C2 Cor(1s) 1.999995886 - -10.353253652 Hartree
17 C2 Val(2s) 0.812464468 - -0.151429683 Hartree
18 C2 Ryd(3s) 0.004514263 - 1.159537991 Hartree
19 C2 Ryd(4s) 0.000329893 - 3.588074051 Hartree
20 C2 Val(2p) 0.894602846 - -0.061433866 Hartree
21 C2 Ryd(3p) 0.005366463 - 0.789624504 Hartree
22 C2 Val(2p) 0.753038118 - 0.014435451 Hartree
23 C2 Ryd(3p) 0.017215969 - 0.704462395 Hartree
24 C2 Val(2p) 0.760043992 - -0.154619955 Hartree
25 C2 Ryd(3p) 0.001951843 - 0.583281038 Hartree
26 C2 Ryd(3d) 0.003762835 - 2.477564319 Hartree
27 C2 Ryd(3d) 0.000743028 - 1.928522303 Hartree
28 C2 Ryd(3d) 0.002184168 - 2.126319052 Hartree
29 C2 Ryd(3d) 0.001602604 - 2.384113850 Hartree
30 C2 Ryd(3d) 0.000610472 - 2.198151805 Hartree
31 N3 Cor(1s) 1.999999747 - -14.447673237 Hartree
32 N3 Val(2s) 1.274669335 - -0.495604108 Hartree
33 N3 Ryd(3s) 0.001128915 - 1.536688786 Hartree
34 N3 Ryd(4s) 0.000038502 - 3.918847384 Hartree
35 N3 Val(2p) 1.329211214 - -0.280984275 Hartree
36 N3 Ryd(3p) 0.001556351 - 1.134095199 Hartree
37 N3 Val(2p) 1.427576123 - -0.306335850 Hartree
38 N3 Ryd(3p) 0.003098689 - 1.366377196 Hartree
39 N3 Val(2p) 1.518036176 - -0.313315434 Hartree
40 N3 Ryd(3p) 0.001520607 - 0.777858365 Hartree
41 N3 Ryd(3d) 0.000887180 - 2.257742713 Hartree
42 N3 Ryd(3d) 0.000586155 - 1.927062888 Hartree
43 N3 Ryd(3d) 0.000319359 - 1.730864496 Hartree
44 N3 Ryd(3d) 0.001240028 - 2.354967980 Hartree
45 N3 Ryd(3d) 0.001043873 - 2.049359650 Hartree
46 C4 Cor(1s) 1.999996068 - -10.334773843 Hartree
47 C4 Val(2s) 0.867705938 - -0.148056775 Hartree
48 C4 Ryd(3s) 0.001567822 - 0.948066927 Hartree
49 C4 Ryd(4s) 0.000109575 - 4.063407116 Hartree
50 C4 Val(2p) 0.887146494 - -0.053230567 Hartree
51 C4 Ryd(3p) 0.005477067 - 0.939045525 Hartree
52 C4 Val(2p) 1.084266618 - -0.091319741 Hartree
53 C4 Ryd(3p) 0.005707784 - 1.009427568 Hartree
54 C4 Val(2p) 0.781097413 - -0.167874308 Hartree
55 C4 Ryd(3p) 0.000808484 - 0.631373702 Hartree
56 C4 Ryd(3d) 0.000942521 - 2.402544960 Hartree
57 C4 Ryd(3d) 0.001491416 - 1.987911191 Hartree
58 C4 Ryd(3d) 0.000737227 - 1.896289816 Hartree
59 C4 Ryd(3d) 0.001245430 - 2.357301452 Hartree
60 C4 Ryd(3d) 0.000703773 - 2.183605166 Hartree
61 C5 Cor(1s) 1.999996159 - -10.250638446 Hartree
62 C5 Val(2s) 0.975594631 - -0.154648233 Hartree
63 C5 Ryd(3s) 0.000810444 - 1.153052951 Hartree
64 C5 Ryd(4s) 0.000047773 - 4.032703277 Hartree
65 C5 Val(2p) 1.092410396 - -0.073350019 Hartree
66 C5 Ryd(3p) 0.004424121 - 0.743743755 Hartree
67 C5 Val(2p) 1.160118698 - -0.099102325 Hartree
68 C5 Ryd(3p) 0.004555460 - 1.012997749 Hartree
69 C5 Val(2p) 1.027666494 - -0.156771602 Hartree
70 C5 Ryd(3p) 0.000714056 - 0.607000809 Hartree
71 C5 Ryd(3d) 0.001040004 - 2.274463839 Hartree
72 C5 Ryd(3d) 0.000525465 - 1.957686408 Hartree
73 C5 Ryd(3d) 0.000432706 - 1.803510562 Hartree
74 C5 Ryd(3d) 0.000731036 - 2.308783679 Hartree
75 C5 Ryd(3d) 0.000764821 - 2.133261358 Hartree
76 C6 Cor(1s) 1.999995947 - -10.265974342 Hartree
77 C6 Val(2s) 0.985760375 - -0.169237778 Hartree
78 C6 Ryd(3s) 0.001066497 - 1.010183485 Hartree
79 C6 Ryd(4s) 0.000075388 - 4.190178275 Hartree
80 C6 Val(2p) 1.105135408 - -0.069475558 Hartree
81 C6 Ryd(3p) 0.004010944 - 0.722827300 Hartree
82 C6 Val(2p) 1.128340234 - -0.096543255 Hartree
83 C6 Ryd(3p) 0.005062636 - 0.934295084 Hartree
84 C6 Val(2p) 0.850792085 - -0.149452775 Hartree
85 C6 Ryd(3p) 0.002366683 - 0.589253040 Hartree
86 C6 Ryd(3d) 0.001057269 - 2.232802197 Hartree
87 C6 Ryd(3d) 0.000859417 - 1.928535924 Hartree
88 C6 Ryd(3d) 0.000211437 - 1.837130079 Hartree
89 C6 Ryd(3d) 0.000955836 - 2.260311354 Hartree
90 C6 Ryd(3d) 0.000784840 - 2.093948528 Hartree
91 C7 Cor(1s) 1.999993471 - -10.294099101 Hartree
92 C7 Val(2s) 1.057650544 - -0.262676793 Hartree
93 C7 Ryd(3s) 0.001946035 - 1.302960280 Hartree
94 C7 Ryd(4s) 0.000024499 - 4.230680246 Hartree
95 C7 Val(2p) 1.064564413 - -0.172052719 Hartree
96 C7 Ryd(3p) 0.004562850 - 0.666642653 Hartree
97 C7 Val(2p) 1.068839021 - -0.126640305 Hartree
98 C7 Ryd(3p) 0.005600005 - 0.647940024 Hartree
99 C7 Val(2p) 1.148044247 - -0.184853624 Hartree
100 C7 Ryd(3p) 0.002000379 - 0.754819574 Hartree
101 C7 Ryd(3d) 0.001097348 - 2.223696552 Hartree
102 C7 Ryd(3d) 0.001544847 - 1.975475454 Hartree
103 C7 Ryd(3d) 0.000901428 - 1.838713676 Hartree
104 C7 Ryd(3d) 0.000722651 - 2.012838445 Hartree
105 C7 Ryd(3d) 0.001230623 - 2.095347909 Hartree
106 C8 Cor(1s) 1.999995972 - -10.266738722 Hartree
107 C8 Val(2s) 0.987797391 - -0.170743008 Hartree
108 C8 Ryd(3s) 0.001044154 - 1.014089200 Hartree
109 C8 Ryd(4s) 0.000080023 - 4.194157762 Hartree
110 C8 Val(2p) 1.059791759 - -0.059398078 Hartree
111 C8 Ryd(3p) 0.003713103 - 0.667105694 Hartree
112 C8 Val(2p) 1.164413183 - -0.102872246 Hartree
113 C8 Ryd(3p) 0.004940745 - 0.982941495 Hartree
114 C8 Val(2p) 0.847590486 - -0.151332626 Hartree
115 C8 Ryd(3p) 0.002536080 - 0.604015761 Hartree
116 C8 Ryd(3d) 0.001047831 - 2.241274454 Hartree
117 C8 Ryd(3d) 0.000797847 - 1.953595667 Hartree
118 C8 Ryd(3d) 0.000260953 - 1.813516391 Hartree
119 C8 Ryd(3d) 0.000978195 - 2.267940366 Hartree
120 C8 Ryd(3d) 0.000788803 - 2.080936735 Hartree
121 C9 Cor(1s) 1.999995977 - -10.244558829 Hartree
122 C9 Val(2s) 0.977901993 - -0.147244747 Hartree
123 C9 Ryd(3s) 0.000827694 - 1.134890346 Hartree
124 C9 Ryd(4s) 0.000045098 - 4.053113716 Hartree
125 C9 Val(2p) 1.136774641 - -0.078435955 Hartree
126 C9 Ryd(3p) 0.004528041 - 0.881450942 Hartree
127 C9 Val(2p) 1.141677359 - -0.084560768 Hartree
128 C9 Ryd(3p) 0.004651209 - 0.963771433 Hartree
129 C9 Val(2p) 1.008235692 - -0.149088698 Hartree
130 C9 Ryd(3p) 0.000801393 - 0.601959683 Hartree
131 C9 Ryd(3d) 0.000947188 - 2.274123146 Hartree
132 C9 Ryd(3d) 0.000588188 - 1.944022297 Hartree
133 C9 Ryd(3d) 0.000395642 - 1.840195212 Hartree
134 C9 Ryd(3d) 0.000870828 - 2.336677410 Hartree
135 C9 Ryd(3d) 0.000696916 - 2.144318710 Hartree
136 H10 Val(1s) 0.697865445 - 0.115314839 Hartree
137 H10 Ryd(2s) 0.001549897 - 0.642175576 Hartree
138 H11 Val(1s) 0.712686165 - 0.097799661 Hartree
139 H11 Ryd(2s) 0.000911361 - 0.559322089 Hartree
140 Br12 Cor(1s) 2.000000000 - -475.340589305 Hartree
141 Br12 Cor(2s) 1.999999911 - -50.662431791 Hartree
142 Br12 Cor(3s) 1.999900091 - -27.399463594 Hartree
143 Br12 Val(4s) 1.907150279 - -0.756175273 Hartree
144 Br12 Ryd(5s) 0.001517670 - 0.450026867 Hartree
145 Br12 Ryd(6s) 0.000029909 - 2.661756099 Hartree
146 Br12 Ryd(8s) 0.000001599 - 42.637102485 Hartree
147 Br12 Ryd(7s) 0.000000213 - 37.945691829 Hartree
148 Br12 Cor(3p) 1.999999789 - -23.036774598 Hartree
149 Br12 Cor(2p) 1.999979338 - -39.937141917 Hartree
150 Br12 Val(4p) 1.501125668 - -0.283498544 Hartree
151 Br12 Ryd(5p) 0.001512089 - 0.565276826 Hartree
152 Br12 Cor(3p) 1.999999949 - -23.030322167 Hartree
153 Br12 Cor(2p) 1.999993678 - -39.934327302 Hartree
154 Br12 Val(4p) 1.939923469 - -0.305708676 Hartree
155 Br12 Ryd(5p) 0.000660608 - 0.545974496 Hartree
156 Br12 Cor(3p) 1.999999857 - -23.035347542 Hartree
157 Br12 Cor(2p) 1.999990205 - -39.936532632 Hartree
158 Br12 Val(4p) 1.585682714 - -0.284789176 Hartree
159 Br12 Ryd(5p) 0.001459358 - 0.523634010 Hartree
160 Br12 Cor(3d) 1.999996714 - -2.670300878 Hartree
161 Br12 Ryd(4d) 0.001199447 - 0.585523465 Hartree
162 Br12 Cor(3d) 1.999991305 - -2.674899901 Hartree
163 Br12 Ryd(4d) 0.003351485 - 0.769660313 Hartree
164 Br12 Cor(3d) 1.999997619 - -2.669012129 Hartree
165 Br12 Ryd(4d) 0.000657125 - 0.565967576 Hartree
166 Br12 Cor(3d) 1.999996328 - -2.670307919 Hartree
167 Br12 Ryd(4d) 0.001131149 - 0.637400053 Hartree
168 Br12 Cor(3d) 1.999996852 - -2.672447115 Hartree
169 Br12 Ryd(4d) 0.000959562 - 0.694073366 Hartree
170 H13 Val(1s) 0.655230523 - 0.100862985 Hartree
171 H13 Ryd(2s) 0.001287355 - 0.581347600 Hartree
172 H14 Val(1s) 0.711259110 - 0.097857163 Hartree
173 H14 Ryd(2s) 0.000887838 - 0.557794690 Hartree
174 H15 Val(1s) 0.714645168 - 0.088617482 Hartree
175 H15 Ryd(2s) 0.000759744 - 0.573097215 Hartree
176 H16 Val(1s) 0.530807114 - 0.115624672 Hartree
177 H16 Ryd(2s) 0.001659757 - 0.630457954 Hartree
178 O17 Cor(1s) 1.999997667 - -19.184974983 Hartree
179 O17 Val(2s) 1.697421256 - -0.708783201 Hartree
180 O17 Ryd(3s) 0.000663511 - 1.944615377 Hartree
181 O17 Ryd(4s) 0.000050520 - 3.554667262 Hartree
182 O17 Val(2p) 1.831477623 - -0.297821825 Hartree
183 O17 Ryd(3p) 0.001869226 - 1.223831777 Hartree
184 O17 Val(2p) 1.595178588 - -0.326476049 Hartree
185 O17 Ryd(3p) 0.000361278 - 1.272995430 Hartree
186 O17 Val(2p) 1.409186372 - -0.286459736 Hartree
187 O17 Ryd(3p) 0.000439227 - 1.005485953 Hartree
188 O17 Ryd(3d) 0.003763994 - 2.096626064 Hartree
189 O17 Ryd(3d) 0.000130044 - 1.800313741 Hartree
190 O17 Ryd(3d) 0.004068849 - 2.002875772 Hartree
191 O17 Ryd(3d) 0.004095140 - 2.357234170 Hartree
192 O17 Ryd(3d) 0.001433501 - 1.995116717 Hartree
193 H18 Val(1s) 0.718052729 - 0.101408997 Hartree
194 H18 Ryd(2s) 0.000751210 - 0.635177449 Hartree
195 H19 Val(1s) 0.717980230 - 0.083861962 Hartree
196 H19 Ryd(2s) 0.000504591 - 0.643729445 Hartree
197 H20 Val(1s) 0.717483272 - 0.083889185 Hartree
198 H20 Ryd(2s) 0.000501160 - 0.643660355 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994180 - -10.213901028 Hartree
2 CR(1)C2 s(100.00%) 1.999995886 - -10.353253652 Hartree
3 CR(1)N3 s(100.00%) 1.999999747 - -14.447673237 Hartree
4 CR(1)C4 s(100.00%) 1.999996068 - -10.334773843 Hartree
5 CR(1)C5 s(100.00%) 1.999996159 - -10.250638446 Hartree
6 CR(1)C6 s(100.00%) 1.999995947 - -10.265974342 Hartree
7 CR(1)C7 s(100.00%) 1.999993471 - -10.294099101 Hartree
8 CR(1)C8 s(100.00%) 1.999995972 - -10.266738722 Hartree
9 CR(1)C9 s(100.00%) 1.999995977 - -10.244558829 Hartree
10 CR(1)Br12 s(100.00%) 2.000000000 - -475.340589305 Hartree
11 CR(2)Br12 s(100.00%) 1.999999911 - -50.662431791 Hartree
12 CR(3)Br12 s(100.00%) 1.999900091 - -27.399463594 Hartree
13 CR(4)Br12 s(0.00%)p1.00(100.00%) 1.999999789 - -23.036774598 Hartree
14 CR(5)Br12 s(0.00%)p1.00(100.00%) 1.999979338 - -39.937141917 Hartree
15 CR(6)Br12 s(0.00%)p1.00(100.00%) 1.999999949 - -23.030322167 Hartree
16 CR(7)Br12 s(0.00%)p1.00(100.00%) 1.999993678 - -39.934327302 Hartree
17 CR(8)Br12 s(0.00%)p1.00(100.00%) 1.999999857 - -23.035347542 Hartree
18 CR(9)Br12 s(0.00%)p1.00(100.00%) 1.999990205 - -39.936532632 Hartree
19 CR(10)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996714 - -2.670300878 Hartree
20 CR(11)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999991305 - -2.674899901 Hartree
21 CR(12)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999997619 - -2.669012129 Hartree
22 CR(13)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996328 - -2.670307919 Hartree
23 CR(14)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996852 - -2.672447115 Hartree
24 CR(1)O17 s(100.00%) 1.999997667 - -19.184974983 Hartree
25 LP(1)Br12 s(78.19%)p0.28(21.81%)d0.00(0.00%) 1.996471451 - -0.675258194 Hartree
26 LP(2)Br12 s(13.11%)p6.63(86.87%)d0.00(0.02%) 1.980697306 - -0.368515060 Hartree
27 LP(3)Br12 s(0.01%)p99.99(99.96%)d2.69(0.03%) 1.967217752 - -0.307245195 Hartree
28 LP(1)O17 s(57.59%)p0.74(42.35%)d0.00(0.05%) 1.974213509 - -0.589610917 Hartree
29 LP(2)O17 s(0.01%)p1.00(99.79%)d0.00(0.20%) 1.858497919 - -0.300777954 Hartree
30 BD(1)C1(C2) 1s(25.97%)p2.85(73.95%)d0.00(0.08%) 1.007039933 - -0.112061334 Hartree
31 BD(1)C2(C1) 2s(39.23%)p1.55(60.71%)d0.00(0.05%) 1.026347574 - -0.136158410 Hartree
32 BD(1)C1(H18) 1s(25.32%)p2.95(74.60%)d0.00(0.07%) 1.269434335 - -0.148593631 Hartree
33 BD(1)H18(C1) 18s(100.00%) 0.718052639 - 0.101620914 Hartree
34 BD(1)C1(H19) 1s(24.37%)p3.10(75.55%)d0.00(0.08%) 1.255753057 - -0.154298007 Hartree
35 BD(1)H19(C1) 19s(100.00%) 0.717980062 - 0.084146011 Hartree
36 BD(1)C1(H20) 1s(24.32%)p3.11(75.60%)d0.00(0.08%) 1.255740790 - -0.154363840 Hartree
37 BD(1)H20(C1) 20s(100.00%) 0.717483110 - 0.084168165 Hartree
38 BD(1)C2(N3) 2s(27.67%)p2.61(72.18%)d0.01(0.15%) 0.764195439 - -0.069607893 Hartree
39 BD(1)N3(C2) 3s(34.08%)p1.93(65.87%)d0.00(0.05%) 1.329231613 - -0.361521937 Hartree
40 BD(1)C2(O17) 2s(33.06%)p2.02(66.78%)d0.01(0.17%) 0.686355588 - 0.048885602 Hartree
41 BD(1)O17(C2) 17s(42.38%)p1.35(57.28%)d0.01(0.34%) 1.323089118 - -0.441560995 Hartree
42 BD(2)C2(O17) 2s(0.00%)p1.00(99.76%)d0.00(0.24%) 0.749852535 - -0.158900439 Hartree
43 BD(2)O17(C2) 17s(0.00%)p1.00(99.70%)d0.00(0.30%) 1.391881371 - -0.285068570 Hartree
44 BD(1)N3(C4) 3s(39.10%)p1.56(60.81%)d0.00(0.08%) 1.228517456 - -0.324332735 Hartree
45 BD(1)C4(N3) 4s(30.27%)p2.30(69.62%)d0.00(0.10%) 0.781264919 - -0.033955200 Hartree
46 BD(2)N3(C4) 3s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.528990439 - -0.313892592 Hartree
47 BD(2)C4(N3) 4s(0.00%)p1.00(99.77%)d0.00(0.23%) 0.768566043 - -0.169061054 Hartree
48 BD(1)N3(H16) 3s(26.73%)p2.74(73.19%)d0.00(0.08%) 1.466278318 - -0.387698487 Hartree
49 BD(1)H16(N3) 16s(100.00%) 0.530788849 - 0.119390528 Hartree
50 BD(1)C4(C5) 4s(34.15%)p1.93(65.80%)d0.00(0.05%) 1.033858848 - -0.119563254 Hartree
51 BD(1)C5(C4) 5s(31.88%)p2.13(68.04%)d0.00(0.08%) 0.962882870 - -0.085449725 Hartree
52 BD(1)C4(C9) 4s(35.46%)p1.82(64.50%)d0.00(0.04%) 1.039412462 - -0.120909722 Hartree
53 BD(1)C9(C4) 9s(31.25%)p2.20(68.67%)d0.00(0.08%) 0.961053294 - -0.077303975 Hartree
54 BD(1)C5(C6) 5s(37.53%)p1.66(62.40%)d0.00(0.07%) 1.005752990 - -0.042306392 Hartree
55 BD(1)C6(C5) 6s(37.40%)p1.67(62.53%)d0.00(0.07%) 0.987212103 - -0.033408989 Hartree
56 BD(2)C5(C6) 5s(0.01%)p99.99(99.93%)d5.77(0.06%) 1.017123559 - -0.160332693 Hartree
57 BD(2)C6(C5) 6s(0.01%)p1.00(99.90%)d0.00(0.09%) 0.837490396 - -0.156050463 Hartree
58 BD(1)C5(H15) 5s(30.51%)p2.28(69.42%)d0.00(0.07%) 1.275626281 - -0.177184848 Hartree
59 BD(1)H15(C5) 15s(100.00%) 0.714642428 - 0.089681086 Hartree
60 BD(1)C6(C7) 6s(32.18%)p2.10(67.74%)d0.00(0.07%) 0.971816545 - -0.101032348 Hartree
61 BD(1)C7(C6) 7s(30.45%)p2.28(69.49%)d0.00(0.07%) 1.033483276 - -0.137358860 Hartree
62 BD(1)C6(H14) 6s(30.33%)p2.29(69.59%)d0.00(0.07%) 1.279680178 - -0.175610853 Hartree
63 BD(1)H14(C6) 14s(100.00%) 0.711255581 - 0.099095545 Hartree
64 BD(1)C7(C8) 7s(30.43%)p2.28(69.50%)d0.00(0.07%) 1.035006731 - -0.137548316 Hartree
65 BD(1)C8(C7) 8s(32.27%)p2.10(67.66%)d0.00(0.07%) 0.971390487 - -0.101254499 Hartree
66 BD(1)C7(Br12) 7s(13.42%)p6.44(86.48%)d0.01(0.10%) 0.967112245 - -0.246492022 Hartree
67 BD(1)Br12(C7) 12s(8.79%)p10.33(90.75%)d0.05(0.46%) 0.998755133 - -0.268691119 Hartree
68 BD(1)C7(H13) 7s(25.83%)p2.87(74.09%)d0.00(0.08%) 1.310134362 - -0.207016190 Hartree
69 BD(1)H13(C7) 13s(100.00%) 0.655219613 - 0.103328516 Hartree
70 BD(1)C8(C9) 8s(37.52%)p1.66(62.41%)d0.00(0.07%) 0.989739372 - -0.034004936 Hartree
71 BD(1)C9(C8) 9s(37.05%)p1.70(62.89%)d0.00(0.07%) 1.004133343 - -0.038372403 Hartree
72 BD(2)C8(C9) 8s(0.01%)p1.00(99.90%)d0.00(0.09%) 0.826039805 - -0.156101649 Hartree
73 BD(2)C9(C8) 9s(0.01%)p1.00(99.92%)d0.00(0.07%) 1.007181609 - -0.155149273 Hartree
74 BD(1)C8(H11) 8s(30.13%)p2.32(69.80%)d0.00(0.08%) 1.278372846 - -0.174474257 Hartree
75 BD(1)H11(C8) 11s(100.00%) 0.712682439 - 0.099072526 Hartree
76 BD(1)C9(H10) 9s(31.64%)p2.16(68.29%)d0.00(0.06%) 1.297792238 - -0.170096906 Hartree
77 BD(1)H10(C9) 10s(100.00%) 0.697851857 - 0.117790899 Hartree
78 RY(1)C1 s(2.02%)p47.01(94.88%)d1.53(3.10%) 0.001778760 - 0.754320151 Hartree
79 RY(2)C1 s(37.73%)p1.23(46.23%)d0.43(16.04%) 0.000556421 - 1.096121002 Hartree
80 RY(3)C1 s(0.00%)p1.00(53.52%)d0.87(46.48%) 0.000324101 - 1.310890143 Hartree
81 RY(4)C1 s(26.05%)p1.81(47.19%)d1.03(26.75%) 0.000070654 - 1.405948536 Hartree
82 RY(5)C1 s(15.64%)p0.31(4.83%)d5.09(79.53%) 0.000021788 - 2.029486961 Hartree
83 RY(6)C1 s(0.10%)p13.86(1.37%)d99.99(98.53%) 0.000015502 - 1.818525542 Hartree
84 RY(7)C1 s(40.13%)p0.02(0.67%)d1.48(59.20%) 0.000013334 - 2.695046826 Hartree
85 RY(8)C1 s(61.89%)p0.10(5.94%)d0.52(32.17%) 0.000005711 - 2.574054521 Hartree
86 RY(9)C1 s(0.01%)p99.99(45.19%)d99.99(54.79%) 0.000000935 - 1.339378705 Hartree
87 RY(10)C1 s(16.45%)p0.03(0.47%)d5.05(83.08%) 0.000000312 - 2.390024660 Hartree
88 RY(1)C2 s(13.46%)p6.42(86.45%)d0.01(0.09%) 0.017208783 - 0.747492461 Hartree
89 RY(2)C2 s(2.80%)p20.46(57.31%)d14.24(39.89%) 0.007166098 - 1.428366288 Hartree
90 RY(3)C2 s(0.00%)p1.00(34.40%)d1.91(65.59%) 0.002815579 - 1.552849695 Hartree
91 RY(4)C2 s(6.78%)p6.19(42.02%)d7.55(51.19%) 0.002185663 - 1.758331578 Hartree
92 RY(5)C2 s(30.28%)p0.17(5.03%)d2.14(64.69%) 0.000839326 - 1.867668853 Hartree
93 RY(6)C2 s(0.40%)p48.05(19.07%)d99.99(80.54%) 0.000751126 - 1.621295573 Hartree
94 RY(7)C2 s(48.72%)p0.14(6.63%)d0.92(44.64%) 0.000431133 - 1.455511991 Hartree
95 RY(8)C2 s(95.98%)p0.03(3.05%)d0.01(0.97%) 0.000179288 - 3.893647464 Hartree
96 RY(9)C2 s(0.19%)p99.99(46.46%)d99.99(53.34%) 0.000101581 - 1.341954640 Hartree
97 RY(10)C2 s(1.42%)p0.10(0.14%)d69.54(98.44%) 0.000001249 - 2.235265851 Hartree
98 RY(1)N3 s(7.73%)p11.05(85.42%)d0.89(6.85%) 0.003381243 - 1.467747863 Hartree
99 RY(2)N3 s(22.56%)p3.14(70.79%)d0.29(6.64%) 0.001994344 - 1.347939828 Hartree
100 RY(3)N3 s(0.00%)p1.00(95.48%)d0.05(4.52%) 0.001607279 - 0.764982912 Hartree
101 RY(4)N3 s(58.90%)p0.36(21.05%)d0.34(20.04%) 0.000347783 - 1.791004328 Hartree
102 RY(5)N3 s(0.00%)p1.00(0.73%)d99.99(99.27%) 0.000313291 - 1.801439333 Hartree
103 RY(6)N3 s(9.77%)p1.17(11.42%)d8.07(78.81%) 0.000171089 - 1.977407464 Hartree
104 RY(7)N3 s(19.53%)p0.44(8.69%)d3.67(71.78%) 0.000046829 - 2.471216862 Hartree
105 RY(8)N3 s(0.16%)p24.09(3.80%)d99.99(96.04%) 0.000018871 - 1.676835294 Hartree
106 RY(9)N3 s(45.73%)p0.05(2.36%)d1.14(51.91%) 0.000011730 - 2.807253321 Hartree
107 RY(10)N3 s(35.70%)p0.01(0.40%)d1.79(63.90%) 0.000002222 - 2.939243538 Hartree
108 RY(1)C4 s(0.20%)p99.99(93.54%)d30.96(6.26%) 0.006446769 - 1.156206802 Hartree
109 RY(2)C4 s(3.70%)p23.77(87.85%)d2.29(8.46%) 0.004147070 - 1.150922380 Hartree
110 RY(3)C4 s(0.01%)p1.00(17.52%)d4.71(82.47%) 0.003346873 - 1.668293330 Hartree
111 RY(4)C4 s(0.04%)p1.72(0.07%)d99.99(99.89%) 0.000715969 - 1.828273671 Hartree
112 RY(5)C4 s(77.16%)p0.11(8.61%)d0.18(14.23%) 0.000704557 - 1.097548618 Hartree
113 RY(6)C4 s(40.11%)p0.09(3.69%)d1.40(56.20%) 0.000251352 - 2.468445177 Hartree
114 RY(7)C4 s(0.25%)p99.99(78.76%)d84.55(20.99%) 0.000145106 - 0.908762071 Hartree
115 RY(8)C4 s(20.38%)p0.36(7.39%)d3.54(72.23%) 0.000127889 - 2.528948278 Hartree
116 RY(9)C4 s(56.10%)p0.05(2.68%)d0.73(41.22%) 0.000014644 - 3.275060090 Hartree
117 RY(10)C4 s(2.18%)p0.09(0.20%)d44.72(97.61%) 0.000005061 - 2.319520846 Hartree
118 RY(1)C5 s(0.45%)p99.99(93.87%)d12.57(5.68%) 0.004725355 - 1.163451026 Hartree
119 RY(2)C5 s(0.32%)p99.99(97.09%)d8.01(2.59%) 0.002733687 - 0.775211047 Hartree
120 RY(3)C5 s(0.22%)p99.99(65.59%)d99.99(34.18%) 0.000518043 - 1.014716239 Hartree
121 RY(4)C5 s(89.52%)p0.01(1.19%)d0.10(9.29%) 0.000212146 - 1.122635093 Hartree
122 RY(5)C5 s(1.47%)p16.86(24.85%)d49.97(73.67%) 0.000104715 - 1.579040370 Hartree
123 RY(6)C5 s(18.13%)p0.23(4.20%)d4.28(77.67%) 0.000084409 - 2.276116850 Hartree
124 RY(7)C5 s(84.82%)p0.01(1.18%)d0.16(13.99%) 0.000033079 - 3.853003106 Hartree
125 RY(8)C5 s(1.51%)p4.87(7.34%)d60.48(91.15%) 0.000018727 - 1.742799062 Hartree
126 RY(9)C5 s(2.52%)p1.93(4.85%)d36.83(92.64%) 0.000018618 - 2.220453804 Hartree
127 RY(10)C5 s(1.10%)p0.03(0.04%)d90.05(98.86%) 0.000001627 - 2.261179272 Hartree
128 RY(1)C6 s(0.13%)p99.99(91.82%)d61.14(8.05%) 0.004533077 - 1.161820003 Hartree
129 RY(2)C6 s(0.84%)p99.99(95.76%)d4.06(3.40%) 0.002444437 - 0.653616350 Hartree
130 RY(3)C6 s(6.59%)p13.79(90.91%)d0.38(2.49%) 0.002283982 - 0.677722021 Hartree
131 RY(4)C6 s(65.36%)p0.11(7.24%)d0.42(27.40%) 0.000603024 - 1.417520032 Hartree
132 RY(5)C6 s(14.07%)p0.12(1.68%)d5.99(84.25%) 0.000238443 - 1.718123832 Hartree
133 RY(6)C6 s(24.21%)p0.09(2.16%)d3.04(73.62%) 0.000107295 - 2.426451021 Hartree
134 RY(7)C6 s(35.41%)p0.06(2.28%)d1.76(62.31%) 0.000036705 - 2.504136185 Hartree
135 RY(8)C6 s(15.15%)p0.17(2.65%)d5.43(82.21%) 0.000020735 - 2.189481429 Hartree
136 RY(9)C6 s(36.89%)p0.02(0.90%)d1.69(62.21%) 0.000009879 - 2.850453533 Hartree
137 RY(10)C6 s(1.42%)p3.40(4.83%)d65.87(93.74%) 0.000002251 - 2.181534148 Hartree
138 RY(1)C7 s(0.75%)p99.99(90.70%)d11.47(8.55%) 0.005091711 - 0.726142214 Hartree
139 RY(2)C7 s(0.00%)p1.00(94.13%)d0.06(5.87%) 0.004888567 - 0.707749103 Hartree
140 RY(3)C7 s(16.06%)p3.96(63.57%)d1.27(20.37%) 0.001157972 - 1.108868248 Hartree
141 RY(4)C7 s(0.03%)p99.99(5.56%)d99.99(94.41%) 0.000720771 - 1.740498495 Hartree
142 RY(5)C7 s(2.87%)p0.86(2.46%)d33.02(94.67%) 0.000574111 - 2.024889779 Hartree
143 RY(6)C7 s(3.13%)p7.56(23.68%)d23.36(73.19%) 0.000253166 - 1.666253157 Hartree
144 RY(7)C7 s(0.03%)p41.48(1.04%)d99.99(98.94%) 0.000233853 - 2.222714818 Hartree
145 RY(8)C7 s(77.71%)p0.11(8.25%)d0.18(14.04%) 0.000046846 - 1.538755095 Hartree
146 RY(9)C7 s(97.69%)p0.00(0.42%)d0.02(1.89%) 0.000020643 - 4.129201239 Hartree
147 RY(10)C7 s(1.62%)p6.57(10.62%)d54.29(87.76%) 0.000004635 - 1.866234613 Hartree
148 RY(1)C8 s(0.18%)p99.99(91.65%)d45.66(8.17%) 0.004532611 - 1.163834326 Hartree
149 RY(2)C8 s(1.47%)p64.51(94.63%)d2.66(3.91%) 0.002430630 - 0.661411692 Hartree
150 RY(3)C8 s(5.45%)p16.93(92.18%)d0.44(2.37%) 0.002203113 - 0.687890292 Hartree
151 RY(4)C8 s(68.39%)p0.10(7.15%)d0.36(24.46%) 0.000621029 - 1.381284925 Hartree
152 RY(5)C8 s(14.55%)p0.11(1.67%)d5.76(83.79%) 0.000247466 - 1.719738732 Hartree
153 RY(6)C8 s(18.67%)p0.13(2.43%)d4.22(78.90%) 0.000129854 - 2.372704536 Hartree
154 RY(7)C8 s(39.59%)p0.05(1.98%)d1.48(58.44%) 0.000038061 - 2.631204217 Hartree
155 RY(8)C8 s(16.77%)p0.18(3.06%)d4.78(80.17%) 0.000022378 - 2.245694663 Hartree
156 RY(9)C8 s(31.48%)p0.03(0.98%)d2.15(67.55%) 0.000010195 - 2.698658686 Hartree
157 RY(10)C8 s(3.53%)p1.28(4.52%)d26.02(91.95%) 0.000002706 - 2.238640840 Hartree
158 RY(1)C9 s(0.49%)p99.99(93.75%)d11.78(5.76%) 0.004373210 - 1.183221561 Hartree
159 RY(2)C9 s(0.17%)p99.99(98.37%)d8.45(1.46%) 0.003340459 - 0.799560170 Hartree
160 RY(3)C9 s(0.07%)p99.99(79.33%)d99.99(20.60%) 0.000601267 - 0.839727519 Hartree
161 RY(4)C9 s(77.36%)p0.01(0.62%)d0.28(22.02%) 0.000168260 - 1.294819472 Hartree
162 RY(5)C9 s(20.90%)p0.02(0.45%)d3.76(78.66%) 0.000123242 - 2.082067724 Hartree
163 RY(6)C9 s(0.38%)p41.95(15.95%)d99.99(83.67%) 0.000087449 - 1.668494623 Hartree
164 RY(7)C9 s(86.63%)p0.01(0.53%)d0.15(12.84%) 0.000044251 - 3.939419540 Hartree
165 RY(8)C9 s(4.39%)p1.34(5.88%)d20.43(89.73%) 0.000021617 - 2.015214678 Hartree
166 RY(9)C9 s(7.45%)p0.71(5.32%)d11.70(87.22%) 0.000020031 - 2.066192351 Hartree
167 RY(10)C9 s(2.21%)p0.01(0.03%)d44.15(97.76%) 0.000001613 - 2.267397648 Hartree
168 RY(1)H10 s(100.00%) 0.001563485 - 0.639699516 Hartree
169 RY(1)H11 s(100.00%) 0.000915086 - 0.558049224 Hartree
170 RY(1)Br12 s(0.00%)p1.00(25.80%)d2.88(74.19%) 0.001256448 - 0.519177178 Hartree
171 RY(2)Br12 s(0.79%)p51.81(40.98%)d73.60(58.22%) 0.001113705 - 0.567282492 Hartree
172 RY(3)Br12 s(22.56%)p2.78(62.72%)d0.65(14.72%) 0.000581525 - 0.543229743 Hartree
173 RY(4)Br12 s(0.00%)p1.00(42.85%)d1.33(57.15%) 0.000110293 - 0.578146697 Hartree
174 RY(5)Br12 s(32.43%)p0.85(27.57%)d1.23(40.01%) 0.000057580 - 0.689285050 Hartree
175 RY(6)Br12 s(27.47%)p0.45(12.36%)d2.19(60.17%) 0.000039033 - 0.942183707 Hartree
176 RY(7)Br12 s(1.90%)p1.12(2.14%)d50.38(95.95%) 0.000035887 - 0.526362674 Hartree
177 RY(8)Br12 s(86.93%)p0.12(10.14%)d0.03(2.93%) 0.000018999 - 4.930717339 Hartree
178 RY(9)Br12 s(0.21%)p99.99(31.53%)d99.99(68.26%) 0.000004599 - 0.571569592 Hartree
179 RY(10)Br12 s(28.94%)p1.51(43.67%)d0.95(27.39%) 0.000001885 - 0.991783352 Hartree
180 RY(11)Br12 s(98.94%)p0.01(0.69%)d0.00(0.37%) 0.000000601 - 32.076427993 Hartree
181 RY(12)Br12 s(99.73%)p0.00(0.15%)d0.00(0.12%) 0.000000147 - 45.635459469 Hartree
182 RY(1)H13 s(100.00%) 0.001298265 - 0.578882069 Hartree
183 RY(1)H14 s(100.00%) 0.000891367 - 0.556556309 Hartree
184 RY(1)H15 s(100.00%) 0.000762484 - 0.572033611 Hartree
185 RY(1)H16 s(100.00%) 0.001678022 - 0.626692098 Hartree
186 RY(1)O17 s(3.47%)p27.70(96.15%)d0.11(0.38%) 0.001766928 - 1.266028577 Hartree
187 RY(2)O17 s(0.01%)p1.00(95.13%)d0.05(4.86%) 0.000297839 - 0.990634181 Hartree
188 RY(3)O17 s(34.57%)p1.51(52.06%)d0.39(13.37%) 0.000197000 - 1.816651919 Hartree
189 RY(4)O17 s(53.74%)p0.69(37.04%)d0.17(9.22%) 0.000134280 - 1.371883431 Hartree
190 RY(5)O17 s(54.73%)p0.03(1.70%)d0.80(43.57%) 0.000035713 - 2.666833407 Hartree
191 RY(6)O17 s(0.00%)p1.00(1.21%)d81.42(98.79%) 0.000013369 - 1.764985751 Hartree
192 RY(7)O17 s(26.44%)p0.24(6.25%)d2.55(67.31%) 0.000008232 - 2.240332155 Hartree
193 RY(8)O17 s(3.60%)p0.36(1.29%)d26.42(95.11%) 0.000003339 - 2.073900430 Hartree
194 RY(9)O17 s(0.08%)p51.95(3.95%)d99.99(95.98%) 0.000000288 - 1.959557318 Hartree
195 RY(10)O17 s(23.39%)p0.26(6.09%)d3.01(70.52%) 0.000000222 - 3.100432722 Hartree
196 RY(1)H18 s(100.00%) 0.000751301 - 0.634965531 Hartree
197 RY(1)H19 s(100.00%) 0.000504760 - 0.643445396 Hartree
198 RY(1)H20 s(100.00%) 0.000501322 - 0.643381375 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999994180 - -10.213901028 Hartree
2 CR(1)C2 2 1.999995886 - -10.353253652 Hartree
3 CR(1)N3 3 1.999999747 - -14.447673237 Hartree
4 CR(1)C4 4 1.999996068 - -10.334773843 Hartree
5 CR(1)C5 5 1.999996159 - -10.250638446 Hartree
6 CR(1)C6 6 1.999995947 - -10.265974342 Hartree
7 CR(1)C7 7 1.999993471 - -10.294099101 Hartree
8 CR(1)C8 8 1.999995972 - -10.266738722 Hartree
9 CR(1)C9 9 1.999995977 - -10.244558829 Hartree
10 CR(1)Br12 10 2.000000000 - -475.340589305 Hartree
11 CR(2)Br12 11 1.999999911 - -50.662431791 Hartree
12 CR(3)Br12 12 1.999900091 - -27.399463594 Hartree
13 CR(4)Br12 13 1.999999789 - -23.036774598 Hartree
14 CR(5)Br12 14 1.999979338 - -39.937141917 Hartree
15 CR(6)Br12 15 1.999999949 - -23.030322167 Hartree
16 CR(7)Br12 16 1.999993678 - -39.934327302 Hartree
17 CR(8)Br12 17 1.999999857 - -23.035347542 Hartree
18 CR(9)Br12 18 1.999990205 - -39.936532632 Hartree
19 CR(10)Br12 19 1.999996714 - -2.670300878 Hartree
20 CR(11)Br12 20 1.999991305 - -2.674899901 Hartree
21 CR(12)Br12 21 1.999997619 - -2.669012129 Hartree
22 CR(13)Br12 22 1.999996328 - -2.670307919 Hartree
23 CR(14)Br12 23 1.999996852 - -2.672447115 Hartree
24 CR(1)O17 24 1.999997667 - -19.184974983 Hartree
25 LP(1)Br12 25 1.996471451 - -0.675258194 Hartree
26 LP(2)Br12 26 1.980697306 - -0.368515060 Hartree
27 LP(3)Br12 27 1.967217752 - -0.307245195 Hartree
28 LP(1)O17 28 1.974213509 - -0.589610917 Hartree
29 LP(2)O17 29 1.858497919 - -0.300777954 Hartree
30 BD(1)C1-C2 30, 31 1.988417404 - -0.610569952 Hartree
31 BD(1)C1-H18 32, 33 1.984377481 - -0.496491711 Hartree
32 BD(1)C1-H19 34, 35 1.968761296 - -0.500017101 Hartree
33 BD(1)C1-H20 36, 37 1.968253173 - -0.499892500 Hartree
34 BD(1)C2-N3 38, 39 1.989541762 - -0.744587423 Hartree
35 BD(1)C2-O17 40, 41 1.996106620 - -0.964170626 Hartree
36 BD(2)C2-O17 42, 43 1.980635443 - -0.420377062 Hartree
37 BD(1)N3-C4 44, 45 1.989263229 - -0.814426080 Hartree
38 BD(2)N3-C4 46, 47 1.880289082 - -0.404379554 Hartree
39 BD(1)N3-H16 48, 49 1.982919680 - -0.671598916 Hartree
40 BD(1)C4-C5 50, 51 1.975806179 - -0.647332191 Hartree
41 BD(1)C4-C9 52, 53 1.976019442 - -0.648117538 Hartree
42 BD(1)C5-C6 54, 55 1.981846227 - -0.669719112 Hartree
43 BD(2)C5-C6 56, 57 1.776758585 - -0.314475159 Hartree
44 BD(1)C5-H15 58, 59 1.978135139 - -0.532304918 Hartree
45 BD(1)C6-C7 60, 61 1.983653671 - -0.628156851 Hartree
46 BD(1)C6-H14 62, 63 1.980063247 - -0.533669041 Hartree
47 BD(1)C7-C8 64, 65 1.984410281 - -0.628768873 Hartree
48 BD(1)C7-Br12 66, 67 1.920133224 - -0.515632204 Hartree
49 BD(1)C7-H13 68, 69 1.948540010 - -0.538694852 Hartree
50 BD(1)C8-C9 70, 71 1.981246561 - -0.665783889 Hartree
51 BD(2)C8-C9 72, 73 1.758908970 - -0.310724649 Hartree
52 BD(1)C8-H11 74, 75 1.980164878 - -0.532698191 Hartree
53 BD(1)C9-H10 76, 77 1.977410433 - -0.524236737 Hartree
54 BD*(1)C1-C2 0.044970103 - 0.362350208 Hartree
55 BD*(1)C1-H18 0.003109493 - 0.449518994 Hartree
56 BD*(1)C1-H19 0.004971824 - 0.429865105 Hartree
57 BD*(1)C1-H20 0.004970727 - 0.429696826 Hartree
58 BD*(1)C2-N3 0.103885290 - 0.313457593 Hartree
59 BD*(1)C2-O17 0.013338086 - 0.571495233 Hartree
60 BD*(2)C2-O17 0.161098462 - -0.023591946 Hartree
61 BD*(1)N3-C4 0.020519146 - 0.456138145 Hartree
62 BD*(2)N3-C4 0.417267400 β -0.078574092 Hartree
63 BD*(1)N3-H16 0.014147487 β 0.403290958 Hartree
64 BD*(1)C4-C5 0.020935539 β 0.442319212 Hartree
65 BD*(1)C4-C9 0.024446315 β 0.449903841 Hartree
66 BD*(1)C5-C6 0.011118866 β 0.594003731 Hartree
67 BD*(2)C5-C6 0.077855369 β -0.001907996 Hartree
68 BD*(1)C5-H15 0.012133569 β 0.444801155 Hartree
69 BD*(1)C6-C7 0.021646150 β 0.389765643 Hartree
70 BD*(1)C6-H14 0.010872513 β 0.457153732 Hartree
71 BD*(1)C7-C8 0.021986937 β 0.389966058 Hartree
72 BD*(1)C7-Br12 0.045734154 β 0.000449063 Hartree
73 BD*(1)C7-H13 0.016813966 β 0.435007178 Hartree
74 BD*(1)C8-C9 0.012626154 β 0.593406550 Hartree
75 BD*(2)C8-C9 0.074312445 β -0.000526273 Hartree
76 BD*(1)C8-H11 0.010890407 β 0.457296461 Hartree
77 BD*(1)C9-H10 0.018233662 β 0.471930730 Hartree
78 RY(1)C1 78 0.001778760 β 0.754320151 Hartree
79 RY(2)C1 79 0.000556421 β 1.096121002 Hartree
80 RY(3)C1 80 0.000324101 β 1.310890143 Hartree
81 RY(4)C1 81 0.000070654 β 1.405948536 Hartree
82 RY(5)C1 82 0.000021788 β 2.029486961 Hartree
83 RY(6)C1 83 0.000015502 β 1.818525542 Hartree
84 RY(7)C1 84 0.000013334 β 2.695046826 Hartree
85 RY(8)C1 85 0.000005711 β 2.574054521 Hartree
86 RY(9)C1 86 0.000000935 β 1.339378705 Hartree
87 RY(10)C1 87 0.000000312 β 2.390024660 Hartree
88 RY(1)C2 88 0.017208783 β 0.747492461 Hartree
89 RY(2)C2 89 0.007166098 β 1.428366288 Hartree
90 RY(3)C2 90 0.002815579 β 1.552849695 Hartree
91 RY(4)C2 91 0.002185663 β 1.758331578 Hartree
92 RY(5)C2 92 0.000839326 β 1.867668853 Hartree
93 RY(6)C2 93 0.000751126 β 1.621295573 Hartree
94 RY(7)C2 94 0.000431133 β 1.455511991 Hartree
95 RY(8)C2 95 0.000179288 β 3.893647464 Hartree
96 RY(9)C2 96 0.000101581 β 1.341954640 Hartree
97 RY(10)C2 97 0.000001249 β 2.235265851 Hartree
98 RY(1)N3 98 0.003381243 β 1.467747863 Hartree
99 RY(2)N3 99 0.001994344 β 1.347939828 Hartree
100 RY(3)N3 100 0.001607279 β 0.764982912 Hartree
101 RY(4)N3 101 0.000347783 β 1.791004328 Hartree
102 RY(5)N3 102 0.000313291 β 1.801439333 Hartree
103 RY(6)N3 103 0.000171089 β 1.977407464 Hartree
104 RY(7)N3 104 0.000046829 β 2.471216862 Hartree
105 RY(8)N3 105 0.000018871 β 1.676835294 Hartree
106 RY(9)N3 106 0.000011730 β 2.807253321 Hartree
107 RY(10)N3 107 0.000002222 β 2.939243538 Hartree
108 RY(1)C4 108 0.006446769 β 1.156206802 Hartree
109 RY(2)C4 109 0.004147070 β 1.150922380 Hartree
110 RY(3)C4 110 0.003346873 β 1.668293330 Hartree
111 RY(4)C4 111 0.000715969 β 1.828273671 Hartree
112 RY(5)C4 112 0.000704557 β 1.097548618 Hartree
113 RY(6)C4 113 0.000251352 β 2.468445177 Hartree
114 RY(7)C4 114 0.000145106 β 0.908762071 Hartree
115 RY(8)C4 115 0.000127889 β 2.528948278 Hartree
116 RY(9)C4 116 0.000014644 β 3.275060090 Hartree
117 RY(10)C4 117 0.000005061 β 2.319520846 Hartree
118 RY(1)C5 118 0.004725355 β 1.163451026 Hartree
119 RY(2)C5 119 0.002733687 β 0.775211047 Hartree
120 RY(3)C5 120 0.000518043 β 1.014716239 Hartree
121 RY(4)C5 121 0.000212146 β 1.122635093 Hartree
122 RY(5)C5 122 0.000104715 β 1.579040370 Hartree
123 RY(6)C5 123 0.000084409 β 2.276116850 Hartree
124 RY(7)C5 124 0.000033079 β 3.853003106 Hartree
125 RY(8)C5 125 0.000018727 β 1.742799062 Hartree
126 RY(9)C5 126 0.000018618 β 2.220453804 Hartree
127 RY(10)C5 127 0.000001627 β 2.261179272 Hartree
128 RY(1)C6 128 0.004533077 β 1.161820003 Hartree
129 RY(2)C6 129 0.002444437 β 0.653616350 Hartree
130 RY(3)C6 130 0.002283982 β 0.677722021 Hartree
131 RY(4)C6 131 0.000603024 β 1.417520032 Hartree
132 RY(5)C6 132 0.000238443 β 1.718123832 Hartree
133 RY(6)C6 133 0.000107295 β 2.426451021 Hartree
134 RY(7)C6 134 0.000036705 β 2.504136185 Hartree
135 RY(8)C6 135 0.000020735 β 2.189481429 Hartree
136 RY(9)C6 136 0.000009879 β 2.850453533 Hartree
137 RY(10)C6 137 0.000002251 β 2.181534148 Hartree
138 RY(1)C7 138 0.005091711 β 0.726142214 Hartree
139 RY(2)C7 139 0.004888567 β 0.707749103 Hartree
140 RY(3)C7 140 0.001157972 β 1.108868248 Hartree
141 RY(4)C7 141 0.000720771 β 1.740498495 Hartree
142 RY(5)C7 142 0.000574111 β 2.024889779 Hartree
143 RY(6)C7 143 0.000253166 β 1.666253157 Hartree
144 RY(7)C7 144 0.000233853 β 2.222714818 Hartree
145 RY(8)C7 145 0.000046846 β 1.538755095 Hartree
146 RY(9)C7 146 0.000020643 β 4.129201239 Hartree
147 RY(10)C7 147 0.000004635 β 1.866234613 Hartree
148 RY(1)C8 148 0.004532611 β 1.163834326 Hartree
149 RY(2)C8 149 0.002430630 β 0.661411692 Hartree
150 RY(3)C8 150 0.002203113 β 0.687890292 Hartree
151 RY(4)C8 151 0.000621029 β 1.381284925 Hartree
152 RY(5)C8 152 0.000247466 β 1.719738732 Hartree
153 RY(6)C8 153 0.000129854 β 2.372704536 Hartree
154 RY(7)C8 154 0.000038061 β 2.631204217 Hartree
155 RY(8)C8 155 0.000022378 β 2.245694663 Hartree
156 RY(9)C8 156 0.000010195 β 2.698658686 Hartree
157 RY(10)C8 157 0.000002706 β 2.238640840 Hartree
158 RY(1)C9 158 0.004373210 β 1.183221561 Hartree
159 RY(2)C9 159 0.003340459 β 0.799560170 Hartree
160 RY(3)C9 160 0.000601267 β 0.839727519 Hartree
161 RY(4)C9 161 0.000168260 β 1.294819472 Hartree
162 RY(5)C9 162 0.000123242 β 2.082067724 Hartree
163 RY(6)C9 163 0.000087449 β 1.668494623 Hartree
164 RY(7)C9 164 0.000044251 β 3.939419540 Hartree
165 RY(8)C9 165 0.000021617 β 2.015214678 Hartree
166 RY(9)C9 166 0.000020031 β 2.066192351 Hartree
167 RY(10)C9 167 0.000001613 β 2.267397648 Hartree
168 RY(1)H10 168 0.001563485 β 0.639699516 Hartree
169 RY(1)H11 169 0.000915086 β 0.558049224 Hartree
170 RY(1)Br12 170 0.001256448 β 0.519177178 Hartree
171 RY(2)Br12 171 0.001113705 β 0.567282492 Hartree
172 RY(3)Br12 172 0.000581525 β 0.543229743 Hartree
173 RY(4)Br12 173 0.000110293 β 0.578146697 Hartree
174 RY(5)Br12 174 0.000057580 β 0.689285050 Hartree
175 RY(6)Br12 175 0.000039033 β 0.942183707 Hartree
176 RY(7)Br12 176 0.000035887 β 0.526362674 Hartree
177 RY(8)Br12 177 0.000018999 β 4.930717339 Hartree
178 RY(9)Br12 178 0.000004599 β 0.571569592 Hartree
179 RY(10)Br12 179 0.000001885 β 0.991783352 Hartree
180 RY(11)Br12 180 0.000000601 β 32.076427993 Hartree
181 RY(12)Br12 181 0.000000147 β 45.635459469 Hartree
182 RY(1)H13 182 0.001298265 β 0.578882069 Hartree
183 RY(1)H14 183 0.000891367 β 0.556556309 Hartree
184 RY(1)H15 184 0.000762484 β 0.572033611 Hartree
185 RY(1)H16 185 0.001678022 β 0.626692098 Hartree
186 RY(1)O17 186 0.001766928 β 1.266028577 Hartree
187 RY(2)O17 187 0.000297839 β 0.990634181 Hartree
188 RY(3)O17 188 0.000197000 β 1.816651919 Hartree
189 RY(4)O17 189 0.000134280 β 1.371883431 Hartree
190 RY(5)O17 190 0.000035713 β 2.666833407 Hartree
191 RY(6)O17 191 0.000013369 β 1.764985751 Hartree
192 RY(7)O17 192 0.000008232 β 2.240332155 Hartree
193 RY(8)O17 193 0.000003339 β 2.073900430 Hartree
194 RY(9)O17 194 0.000000288 β 1.959557318 Hartree
195 RY(10)O17 195 0.000000222 β 3.100432722 Hartree
196 RY(1)H18 196 0.000751301 β 0.634965531 Hartree
197 RY(1)H19 197 0.000504760 β 0.643445396 Hartree
198 RY(1)H20 198 0.000501322 β 0.643381375 Hartree

Quote

REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850