WebMO Job Summary

533921: C9H10Br(+1) R,R-bromonium beta-methylstyrene, 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 C9H10Br(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2920.41425757 Hartree
Dipole Moment 4.9246 Debye
Server batch (546974)
CPU time 702.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.0203472 0.06739152858
b 0.4516130 0.01506418817
c 0.4336974 0.01446658808

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -483.07564 Ha
2 - 2 - -62.03756 Ha
3 - 2 - -56.55845 Ha
4 - 2 - -56.55461 Ha
5 - 2 - -56.55394 Ha
6 - 2 - -10.44351 Ha
7 - 2 - -10.42956 Ha
8 - 2 - -10.39412 Ha
9 - 2 - -10.38651 Ha
10 - 2 - -10.38579 Ha
11 - 2 - -10.3852 Ha
12 - 2 - -10.36741 Ha
13 - 2 - -10.36587 Ha
14 - 2 - -10.34255 Ha
15 - 2 - -8.74861 Ha
16 - 2 - -6.70292 Ha
17 - 2 - -6.69046 Ha
18 - 2 - -6.68806 Ha
19 - 2 - -2.81845 Ha
20 - 2 - -2.81556 Ha
21 - 2 - -2.81363 Ha
22 - 2 - -2.80371 Ha
23 - 2 - -2.80362 Ha
24 - 2 - -1.0538 Ha
25 - 2 - -1.01632 Ha
26 - 2 - -0.95034 Ha
27 - 2 - -0.93007 Ha
28 - 2 - -0.89344 Ha
29 - 2 - -0.86101 Ha
30 - 2 - -0.79777 Ha
31 - 2 - -0.7799 Ha
32 - 2 - -0.74401 Ha
33 - 2 - -0.70195 Ha
34 - 2 - -0.65616 Ha
35 - 2 - -0.64667 Ha
36 - 2 - -0.61479 Ha
37 - 2 - -0.60237 Ha
38 - 2 - -0.59743 Ha
39 - 2 - -0.59345 Ha
40 - 2 - -0.5709 Ha
41 - 2 - -0.55133 Ha
42 - 2 - -0.53989 Ha
43 - 2 - -0.53026 Ha
44 - 2 - -0.51925 Ha
45 - 2 - -0.51172 Ha
46 - 2 - -0.46891 Ha
47 - 2 - -0.44159 Ha
48 - 2 - -0.43296 Ha
49 - 2 - -0.43145 Ha
50 - 0 - -0.29623 Ha
51 - 0 - -0.1822 Ha
52 - 0 - -0.17467 Ha
53 - 0 - -0.13876 Ha
54 - 0 - -0.06642 Ha
55 - 0 - -0.06169 Ha
56 - 0 - -0.04093 Ha
57 - 0 - -0.01517 Ha
58 - 0 - -0.00885 Ha
59 - 0 - 0.00461 Ha
60 - 0 - 0.01286 Ha
61 - 0 - 0.02041 Ha
62 - 0 - 0.02236 Ha
63 - 0 - 0.03787 Ha
64 - 0 - 0.05415 Ha
65 - 0 - 0.07144 Ha
66 - 0 - 0.08242 Ha
67 - 0 - 0.10264 Ha
68 - 0 - 0.13398 Ha
69 - 0 - 0.13631 Ha
70 - 0 - 0.15435 Ha
71 - 0 - 0.18021 Ha
72 - 0 - 0.22495 Ha
73 - 0 - 0.2588 Ha
74 - 0 - 0.27267 Ha
75 - 0 - 0.27624 Ha
76 - 0 - 0.29226 Ha
77 - 0 - 0.30817 Ha
78 - 0 - 0.32234 Ha
79 - 0 - 0.335 Ha
80 - 0 - 0.34026 Ha
81 - 0 - 0.34953 Ha
82 - 0 - 0.35896 Ha
83 - 0 - 0.36483 Ha
84 - 0 - 0.37651 Ha
85 - 0 - 0.38763 Ha
86 - 0 - 0.39953 Ha
87 - 0 - 0.41286 Ha
88 - 0 - 0.4197 Ha
89 - 0 - 0.42706 Ha
90 - 0 - 0.43799 Ha
91 - 0 - 0.44757 Ha
92 - 0 - 0.45063 Ha
93 - 0 - 0.46402 Ha
94 - 0 - 0.48911 Ha
95 - 0 - 0.50265 Ha
96 - 0 - 0.54016 Ha
97 - 0 - 0.56356 Ha
98 - 0 - 0.59188 Ha
99 - 0 - 0.60444 Ha
100 - 0 - 0.61594 Ha
101 - 0 - 0.64219 Ha
102 - 0 - 0.66469 Ha
103 - 0 - 0.66998 Ha
104 - 0 - 0.6821 Ha
105 - 0 - 0.68569 Ha
106 - 0 - 0.70366 Ha
107 - 0 - 0.73782 Ha
108 - 0 - 0.74751 Ha
109 - 0 - 0.75273 Ha
110 - 0 - 0.77339 Ha
111 - 0 - 0.77587 Ha
112 - 0 - 0.79623 Ha
113 - 0 - 0.79904 Ha
114 - 0 - 0.8143 Ha
115 - 0 - 0.84801 Ha
116 - 0 - 0.8766 Ha
117 - 0 - 0.89762 Ha
118 - 0 - 0.94722 Ha
119 - 0 - 0.97636 Ha
120 - 0 - 1.01355 Ha
121 - 0 - 1.0298 Ha
122 - 0 - 1.06093 Ha
123 - 0 - 1.07414 Ha
124 - 0 - 1.14529 Ha
125 - 0 - 1.18605 Ha
126 - 0 - 1.21097 Ha
127 - 0 - 1.25178 Ha
128 - 0 - 1.26425 Ha
129 - 0 - 1.27738 Ha
130 - 0 - 1.30355 Ha
131 - 0 - 1.31362 Ha
132 - 0 - 1.32111 Ha
133 - 0 - 1.33928 Ha
134 - 0 - 1.38767 Ha
135 - 0 - 1.45991 Ha
136 - 0 - 1.478 Ha
137 - 0 - 1.57694 Ha
138 - 0 - 1.61119 Ha
139 - 0 - 1.63761 Ha
140 - 0 - 1.69178 Ha
141 - 0 - 1.71747 Ha
142 - 0 - 1.73089 Ha
143 - 0 - 1.75243 Ha
144 - 0 - 1.75546 Ha
145 - 0 - 1.778 Ha
146 - 0 - 1.80081 Ha
147 - 0 - 1.84264 Ha
148 - 0 - 1.86639 Ha
149 - 0 - 1.8967 Ha
150 - 0 - 1.91003 Ha
151 - 0 - 1.95233 Ha
152 - 0 - 1.9775 Ha
153 - 0 - 1.98238 Ha
154 - 0 - 2.02129 Ha
155 - 0 - 2.04561 Ha
156 - 0 - 2.09228 Ha
157 - 0 - 2.10928 Ha
158 - 0 - 2.13415 Ha
159 - 0 - 2.15806 Ha
160 - 0 - 2.17768 Ha
161 - 0 - 2.29047 Ha
162 - 0 - 2.30394 Ha
163 - 0 - 2.37646 Ha
164 - 0 - 2.41862 Ha
165 - 0 - 2.44293 Ha
166 - 0 - 2.45585 Ha
167 - 0 - 2.47583 Ha
168 - 0 - 2.55964 Ha
169 - 0 - 2.56779 Ha
170 - 0 - 2.5745 Ha
171 - 0 - 2.6747 Ha
172 - 0 - 2.74798 Ha
173 - 0 - 2.96028 Ha
174 - 0 - 3.21814 Ha
175 - 0 - 3.8951 Ha
176 - 0 - 3.92413 Ha
177 - 0 - 3.94115 Ha
178 - 0 - 4.00513 Ha
179 - 0 - 4.06791 Ha
180 - 0 - 4.14273 Ha
181 - 0 - 4.21934 Ha
182 - 0 - 4.29163 Ha
183 - 0 - 4.53101 Ha
184 - 0 - 8.46531 Ha
185 - 0 - 73.05104 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.02302  
2 C -0.14134  
3 C -0.10460  
4 C -0.23701  
5 C -0.09221  
6 C -0.23019  
7 C -0.12179  
8 H 0.25864  
9 H 0.27822  
10 H 0.27517  
11 H 0.27938  
12 H 0.26548  
13 C -0.29138  
14 C -0.70571  
15 H 0.28175  
16 H 0.27208  
17 H 0.26217  
18 H 0.28873  
19 Br 0.16071  
20 H 0.27887  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999995382 - -10.443474292 Hartree
2 C1 Val(2s) 1.004263787 - -0.347289340 Hartree
3 C1 Ryd(3s) 0.001635579 - 0.877626595 Hartree
4 C1 Ryd(4s) 0.000080892 - 4.092215526 Hartree
5 C1 Val(2p) 1.017803123 - -0.224954102 Hartree
6 C1 Ryd(3p) 0.002861020 - 0.580677643 Hartree
7 C1 Val(2p) 0.745832395 - -0.312444272 Hartree
8 C1 Ryd(3p) 0.003119225 - 0.490821546 Hartree
9 C1 Val(2p) 1.192116351 - -0.277341849 Hartree
10 C1 Ryd(3p) 0.004834648 - 0.842711174 Hartree
11 C1 Ryd(3d) 0.001056736 - 1.820147077 Hartree
12 C1 Ryd(3d) 0.001008281 - 2.068922630 Hartree
13 C1 Ryd(3d) 0.000356934 - 1.652561858 Hartree
14 C1 Ryd(3d) 0.000702701 - 2.023735854 Hartree
15 C1 Ryd(3d) 0.001313916 - 1.930286935 Hartree
16 C2 Cor(1s) 1.999996565 - -10.394080459 Hartree
17 C2 Val(2s) 0.891319614 - -0.253695349 Hartree
18 C2 Ryd(3s) 0.000460680 - 0.836343378 Hartree
19 C2 Ryd(4s) 0.000092059 - 4.087530811 Hartree
20 C2 Val(2p) 1.082525292 - -0.216101382 Hartree
21 C2 Ryd(3p) 0.004786662 - 0.944402596 Hartree
22 C2 Val(2p) 1.047116318 - -0.286500624 Hartree
23 C2 Ryd(3p) 0.000818909 - 0.553723443 Hartree
24 C2 Val(2p) 1.106037753 - -0.214089744 Hartree
25 C2 Ryd(3p) 0.005090532 - 0.937953095 Hartree
26 C2 Ryd(3d) 0.000395434 - 1.853650317 Hartree
27 C2 Ryd(3d) 0.000744220 - 2.253169724 Hartree
28 C2 Ryd(3d) 0.000645262 - 1.799180774 Hartree
29 C2 Ryd(3d) 0.000534068 - 2.065739162 Hartree
30 C2 Ryd(3d) 0.000772425 - 2.177015514 Hartree
31 C3 Cor(1s) 1.999996337 - -10.386478758 Hartree
32 C3 Val(2s) 0.977421141 - -0.280568406 Hartree
33 C3 Ryd(3s) 0.000554093 - 1.029815794 Hartree
34 C3 Ryd(4s) 0.000059877 - 3.913282782 Hartree
35 C3 Val(2p) 1.060442428 - -0.186491023 Hartree
36 C3 Ryd(3p) 0.003619665 - 0.629585562 Hartree
37 C3 Val(2p) 0.895025717 - -0.276723364 Hartree
38 C3 Ryd(3p) 0.000794306 - 0.486859287 Hartree
39 C3 Val(2p) 1.158519394 - -0.218634688 Hartree
40 C3 Ryd(3p) 0.004605909 - 0.890575551 Hartree
41 C3 Ryd(3d) 0.000634013 - 1.834662436 Hartree
42 C3 Ryd(3d) 0.000943659 - 2.146325870 Hartree
43 C3 Ryd(3d) 0.000437222 - 1.696987662 Hartree
44 C3 Ryd(3d) 0.000631916 - 2.095758582 Hartree
45 C3 Ryd(3d) 0.000911754 - 2.082345907 Hartree
46 C4 Cor(1s) 1.999996186 - -10.365847770 Hartree
47 C4 Val(2s) 0.982484627 - -0.272057562 Hartree
48 C4 Ryd(3s) 0.000619753 - 1.102181769 Hartree
49 C4 Ryd(4s) 0.000045355 - 3.827622748 Hartree
50 C4 Val(2p) 1.118272878 - -0.191704298 Hartree
51 C4 Ryd(3p) 0.004665221 - 0.705846252 Hartree
52 C4 Val(2p) 0.973487062 - -0.263610959 Hartree
53 C4 Ryd(3p) 0.000696526 - 0.467174573 Hartree
54 C4 Val(2p) 1.148184199 - -0.201286887 Hartree
55 C4 Ryd(3p) 0.005084620 - 0.790481316 Hartree
56 C4 Ryd(3d) 0.000500481 - 1.807537611 Hartree
57 C4 Ryd(3d) 0.000952577 - 2.133251706 Hartree
58 C4 Ryd(3d) 0.000463725 - 1.755342354 Hartree
59 C4 Ryd(3d) 0.000699329 - 2.050871022 Hartree
60 C4 Ryd(3d) 0.000858410 - 2.116144925 Hartree
61 C5 Cor(1s) 1.999996292 - -10.385165592 Hartree
62 C5 Val(2s) 0.998131247 - -0.290202852 Hartree
63 C5 Ryd(3s) 0.000434342 - 1.067912915 Hartree
64 C5 Ryd(4s) 0.000048654 - 3.855597019 Hartree
65 C5 Val(2p) 1.188682236 - -0.221499614 Hartree
66 C5 Ryd(3p) 0.005194073 - 0.918697295 Hartree
67 C5 Val(2p) 0.849461700 - -0.269046709 Hartree
68 C5 Ryd(3p) 0.000620384 - 0.491728779 Hartree
69 C5 Val(2p) 1.042404722 - -0.171788415 Hartree
70 C5 Ryd(3p) 0.003522665 - 0.552349448 Hartree
71 C5 Ryd(3d) 0.000558530 - 1.695065621 Hartree
72 C5 Ryd(3d) 0.000859485 - 2.155023947 Hartree
73 C5 Ryd(3d) 0.000584856 - 1.821019621 Hartree
74 C5 Ryd(3d) 0.000870077 - 1.912131204 Hartree
75 C5 Ryd(3d) 0.000837687 - 2.195367999 Hartree
76 C6 Cor(1s) 1.999996205 - -10.367394318 Hartree
77 C6 Val(2s) 0.982559968 - -0.273509718 Hartree
78 C6 Ryd(3s) 0.000642397 - 1.081031504 Hartree
79 C6 Ryd(4s) 0.000046182 - 3.846902242 Hartree
80 C6 Val(2p) 1.063168780 - -0.177459117 Hartree
81 C6 Ryd(3p) 0.004268821 - 0.578419023 Hartree
82 C6 Val(2p) 0.979374060 - -0.266925507 Hartree
83 C6 Ryd(3p) 0.000783581 - 0.491742764 Hartree
84 C6 Val(2p) 1.190406502 - -0.214114676 Hartree
85 C6 Ryd(3p) 0.005468058 - 0.893572862 Hartree
86 C6 Ryd(3d) 0.000470946 - 1.845670265 Hartree
87 C6 Ryd(3d) 0.000886496 - 2.158743885 Hartree
88 C6 Ryd(3d) 0.000532790 - 1.704476707 Hartree
89 C6 Ryd(3d) 0.000628551 - 2.084455907 Hartree
90 C6 Ryd(3d) 0.000961300 - 2.060577308 Hartree
91 C7 Cor(1s) 1.999996309 - -10.385760451 Hartree
92 C7 Val(2s) 0.971904233 - -0.276866211 Hartree
93 C7 Ryd(3s) 0.000513662 - 1.052139447 Hartree
94 C7 Ryd(4s) 0.000057873 - 3.894432850 Hartree
95 C7 Val(2p) 1.119549210 - -0.205552130 Hartree
96 C7 Ryd(3p) 0.003704244 - 0.745380781 Hartree
97 C7 Val(2p) 0.902300906 - -0.273969659 Hartree
98 C7 Ryd(3p) 0.000705474 - 0.468470838 Hartree
99 C7 Val(2p) 1.115490792 - -0.202455223 Hartree
100 C7 Ryd(3p) 0.004067512 - 0.811598138 Hartree
101 C7 Ryd(3d) 0.000577386 - 1.808544832 Hartree
102 C7 Ryd(3d) 0.001062868 - 2.137144428 Hartree
103 C7 Ryd(3d) 0.000371228 - 1.748781742 Hartree
104 C7 Ryd(3d) 0.000711880 - 2.052941047 Hartree
105 C7 Ryd(3d) 0.000781137 - 2.131319873 Hartree
106 H8 Val(1s) 0.740530665 - -0.053646427 Hartree
107 H8 Ryd(2s) 0.000825860 - 0.475285159 Hartree
108 H9 Val(1s) 0.721167131 - -0.025139104 Hartree
109 H9 Ryd(2s) 0.000612770 - 0.428357826 Hartree
110 H10 Val(1s) 0.724218129 - -0.030311078 Hartree
111 H10 Ryd(2s) 0.000612711 - 0.427089610 Hartree
112 H11 Val(1s) 0.720010733 - -0.023587119 Hartree
113 H11 Ryd(2s) 0.000607698 - 0.429340462 Hartree
114 H12 Val(1s) 0.733662075 - -0.050074160 Hartree
115 H12 Ryd(2s) 0.000856362 - 0.431551297 Hartree
116 C13 Cor(1s) 1.999993513 - -10.429510613 Hartree
117 C13 Val(2s) 1.055148673 - -0.400259917 Hartree
118 C13 Ryd(3s) 0.002397416 - 1.092785405 Hartree
119 C13 Ryd(4s) 0.000024265 - 4.114089011 Hartree
120 C13 Val(2p) 1.034279366 - -0.281521096 Hartree
121 C13 Ryd(3p) 0.004585380 - 0.530954587 Hartree
122 C13 Val(2p) 0.970257930 - -0.312127169 Hartree
123 C13 Ryd(3p) 0.003171365 - 0.521358959 Hartree
124 C13 Val(2p) 1.210607214 - -0.285420854 Hartree
125 C13 Ryd(3p) 0.004857213 - 0.644847240 Hartree
126 C13 Ryd(3d) 0.000976796 - 1.935783953 Hartree
127 C13 Ryd(3d) 0.001198345 - 1.985433908 Hartree
128 C13 Ryd(3d) 0.001334811 - 1.679821248 Hartree
129 C13 Ryd(3d) 0.001260121 - 1.801229065 Hartree
130 C13 Ryd(3d) 0.001286465 - 1.964524805 Hartree
131 C14 Cor(1s) 1.999994341 - -10.342520499 Hartree
132 C14 Val(2s) 1.116197302 - -0.352542147 Hartree
133 C14 Ryd(3s) 0.000627622 - 1.082320508 Hartree
134 C14 Ryd(4s) 0.000027165 - 4.094360490 Hartree
135 C14 Val(2p) 1.180697108 - -0.236811008 Hartree
136 C14 Ryd(3p) 0.002250158 - 0.486259711 Hartree
137 C14 Val(2p) 1.120711626 - -0.230762964 Hartree
138 C14 Ryd(3p) 0.002170158 - 0.437603631 Hartree
139 C14 Val(2p) 1.275524792 - -0.246710166 Hartree
140 C14 Ryd(3p) 0.003262938 - 0.507540283 Hartree
141 C14 Ryd(3d) 0.001178334 - 2.003969364 Hartree
142 C14 Ryd(3d) 0.000972038 - 1.891540832 Hartree
143 C14 Ryd(3d) 0.000323800 - 1.743666714 Hartree
144 C14 Ryd(3d) 0.000458113 - 1.805959640 Hartree
145 C14 Ryd(3d) 0.001313407 - 1.977546422 Hartree
146 H15 Val(1s) 0.717572943 - -0.024257722 Hartree
147 H15 Ryd(2s) 0.000679725 - 0.516692489 Hartree
148 H16 Val(1s) 0.727169810 - -0.041286812 Hartree
149 H16 Ryd(2s) 0.000748057 - 0.514899661 Hartree
150 H17 Val(1s) 0.736940913 - -0.038194043 Hartree
151 H17 Ryd(2s) 0.000886641 - 0.528101578 Hartree
152 H18 Val(1s) 0.709862761 - -0.042471913 Hartree
153 H18 Ryd(2s) 0.001404331 - 0.493728956 Hartree
154 Br19 Cor(1s) 2.000000000 - -475.322325381 Hartree
155 Br19 Cor(2s) 1.999999899 - -50.771588225 Hartree
156 Br19 Cor(3s) 1.999908337 - -27.724571354 Hartree
157 Br19 Val(4s) 1.910430445 - -0.895789962 Hartree
158 Br19 Ryd(5s) 0.001294781 - 0.360306139 Hartree
159 Br19 Ryd(6s) 0.000028274 - 1.858389705 Hartree
160 Br19 Ryd(8s) 0.000002232 - 44.450685185 Hartree
161 Br19 Ryd(7s) 0.000000244 - 36.538243434 Hartree
162 Br19 Cor(3p) 1.999999895 - -23.548178755 Hartree
163 Br19 Cor(2p) 1.999991591 - -39.699566713 Hartree
164 Br19 Val(4p) 1.717343727 - -0.431755685 Hartree
165 Br19 Ryd(5p) 0.000874261 - 0.431752375 Hartree
166 Br19 Cor(3p) 1.999999776 - -23.553472562 Hartree
167 Br19 Cor(2p) 1.999977124 - -39.701904463 Hartree
168 Br19 Val(4p) 1.332452245 - -0.405562132 Hartree
169 Br19 Ryd(5p) 0.001642418 - 0.462176197 Hartree
170 Br19 Cor(3p) 1.999999941 - -23.545750161 Hartree
171 Br19 Cor(2p) 1.999995986 - -39.698502207 Hartree
172 Br19 Val(4p) 1.865722922 - -0.435897482 Hartree
173 Br19 Ryd(5p) 0.000860754 - 0.399399899 Hartree
174 Br19 Cor(3d) 1.999992668 - -2.814102926 Hartree
175 Br19 Ryd(4d) 0.003205539 - 0.610493261 Hartree
176 Br19 Cor(3d) 1.999997864 - -2.807035152 Hartree
177 Br19 Ryd(4d) 0.000508731 - 0.446076177 Hartree
178 Br19 Cor(3d) 1.999995969 - -2.811854597 Hartree
179 Br19 Ryd(4d) 0.001674958 - 0.515363742 Hartree
180 Br19 Cor(3d) 1.999995323 - -2.814064634 Hartree
181 Br19 Ryd(4d) 0.002127930 - 0.622960109 Hartree
182 Br19 Cor(3d) 1.999996490 - -2.807922473 Hartree
183 Br19 Ryd(4d) 0.001273351 - 0.494804525 Hartree
184 H20 Val(1s) 0.719672533 - -0.071002191 Hartree
185 H20 Ryd(2s) 0.001455256 - 0.442672660 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999995382 - -10.443474292 Hartree
2 CR(1)C2 s(100.00%) 1.999996565 - -10.394080459 Hartree
3 CR(1)C3 s(100.00%) 1.999996337 - -10.386478758 Hartree
4 CR(1)C4 s(100.00%) 1.999996186 - -10.365847770 Hartree
5 CR(1)C5 s(100.00%) 1.999996292 - -10.385165592 Hartree
6 CR(1)C6 s(100.00%) 1.999996205 - -10.367394318 Hartree
7 CR(1)C7 s(100.00%) 1.999996309 - -10.385760451 Hartree
8 CR(1)C13 s(100.00%) 1.999993513 - -10.429510613 Hartree
9 CR(1)C14 s(100.00%) 1.999994341 - -10.342520499 Hartree
10 CR(1)Br19 s(100.00%) 2.000000000 - -475.322325381 Hartree
11 CR(2)Br19 s(100.00%) 1.999999899 - -50.771588225 Hartree
12 CR(3)Br19 s(100.00%) 1.999908337 - -27.724571354 Hartree
13 CR(4)Br19 s(0.00%)p1.00(100.00%) 1.999999895 - -23.548178755 Hartree
14 CR(5)Br19 s(0.00%)p1.00(100.00%) 1.999991591 - -39.699566713 Hartree
15 CR(6)Br19 s(0.00%)p1.00(100.00%) 1.999999776 - -23.553472562 Hartree
16 CR(7)Br19 s(0.00%)p1.00(100.00%) 1.999977124 - -39.701904463 Hartree
17 CR(8)Br19 s(0.00%)p1.00(100.00%) 1.999999941 - -23.545750161 Hartree
18 CR(9)Br19 s(0.00%)p1.00(100.00%) 1.999995986 - -39.698502207 Hartree
19 CR(10)Br19 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999992668 - -2.814102926 Hartree
20 CR(11)Br19 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999997864 - -2.807035152 Hartree
21 CR(12)Br19 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999995969 - -2.811854597 Hartree
22 CR(13)Br19 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999995323 - -2.814064634 Hartree
23 CR(14)Br19 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996490 - -2.807922473 Hartree
24 LP(1)Br19 s(90.08%)p0.11(9.92%)d0.00(0.00%) 1.997061860 - -0.868848602 Hartree
25 LP(2)Br19 s(0.19%)p99.99(99.77%)d0.23(0.04%) 1.983458063 - -0.442828848 Hartree
26 LP(3)Br19 s(1.16%)p84.88(98.77%)d0.05(0.06%) 1.841719515 - -0.441948563 Hartree
27 BD(1)C1(C2) 1s(37.58%)p1.66(62.35%)d0.00(0.07%) 0.990556748 - -0.212339223 Hartree
28 BD(1)C2(C1) 2s(33.77%)p1.96(66.18%)d0.00(0.06%) 1.011432997 - -0.220117567 Hartree
29 BD(2)C1(C2) 1s(0.01%)p1.00(99.91%)d0.00(0.08%) 0.690481819 - -0.318877457 Hartree
30 BD(2)C2(C1) 2s(0.01%)p1.00(99.98%)d0.00(0.01%) 1.040240552 - -0.293127941 Hartree
31 BD(1)C1(C13) 1s(34.24%)p1.92(65.69%)d0.00(0.07%) 1.007648996 - -0.273820633 Hartree
32 BD(1)C13(C1) 13s(28.69%)p2.48(71.22%)d0.00(0.09%) 0.994298582 - -0.270587461 Hartree
33 BD(1)C1(H20) 1s(28.15%)p2.55(71.76%)d0.00(0.09%) 1.274767027 - -0.338831227 Hartree
34 BD(1)H20(C1) 20s(100.00%) 0.719664440 - -0.069146852 Hartree
35 BD(1)C2(C3) 2s(32.76%)p2.05(67.19%)d0.00(0.05%) 1.038396104 - -0.224768255 Hartree
36 BD(1)C3(C2) 3s(33.69%)p1.97(66.24%)d0.00(0.07%) 0.958474864 - -0.186389698 Hartree
37 BD(1)C2(C7) 2s(33.40%)p1.99(66.55%)d0.00(0.05%) 1.038576778 - -0.225923676 Hartree
38 BD(1)C7(C2) 7s(33.58%)p1.98(66.35%)d0.00(0.07%) 0.963020858 - -0.185186207 Hartree
39 BD(1)C3(C4) 3s(36.34%)p1.75(63.59%)d0.00(0.06%) 1.006589351 - -0.177440193 Hartree
40 BD(1)C4(C3) 4s(35.14%)p1.84(64.79%)d0.00(0.07%) 0.988031396 - -0.167447138 Hartree
41 BD(2)C3(C4) 3s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.871281521 - -0.281031265 Hartree
42 BD(2)C4(C3) 4s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.967719411 - -0.271902918 Hartree
43 BD(1)C3(H12) 3s(29.88%)p2.34(70.05%)d0.00(0.07%) 1.259818947 - -0.300257530 Hartree
44 BD(1)H12(C3) 12s(100.00%) 0.733659254 - -0.049020730 Hartree
45 BD(1)C4(C5) 4s(34.29%)p1.91(65.64%)d0.00(0.07%) 0.999819935 - -0.182471198 Hartree
46 BD(1)C5(C4) 5s(35.21%)p1.84(64.72%)d0.00(0.07%) 0.997174899 - -0.182969328 Hartree
47 BD(1)C4(H11) 4s(30.51%)p2.28(69.42%)d0.00(0.07%) 1.273082150 - -0.287749099 Hartree
48 BD(1)H11(C4) 11s(100.00%) 0.720008452 - -0.022621347 Hartree
49 BD(1)C5(C6) 5s(34.99%)p1.86(64.94%)d0.00(0.07%) 0.996953757 - -0.185378286 Hartree
50 BD(1)C6(C5) 6s(34.20%)p1.92(65.73%)d0.00(0.07%) 1.000233618 - -0.185543528 Hartree
51 BD(1)C5(H10) 5s(29.73%)p2.36(70.20%)d0.00(0.07%) 1.269133022 - -0.292103312 Hartree
52 BD(1)H10(C5) 10s(100.00%) 0.724215870 - -0.029350641 Hartree
53 BD(1)C6(C7) 6s(35.35%)p1.83(64.58%)d0.00(0.07%) 0.986601348 - -0.166568649 Hartree
54 BD(1)C7(C6) 7s(36.42%)p1.74(63.52%)d0.00(0.06%) 1.007773545 - -0.176072258 Hartree
55 BD(2)C6(C7) 6s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.962852619 - -0.272669363 Hartree
56 BD(2)C7(C6) 7s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.890118550 - -0.281842260 Hartree
57 BD(1)C6(H9) 6s(30.39%)p2.29(69.54%)d0.00(0.07%) 1.271986747 - -0.288143874 Hartree
58 BD(1)H9(C6) 9s(100.00%) 0.721164907 - -0.024185996 Hartree
59 BD(1)C7(H8) 7s(29.91%)p2.34(70.02%)d0.00(0.07%) 1.253000992 - -0.298841339 Hartree
60 BD(1)H8(C7) 8s(100.00%) 0.740528429 - -0.052704303 Hartree
61 BD(1)C13(C14) 13s(32.43%)p2.08(67.53%)d0.00(0.04%) 1.072725790 - -0.285673159 Hartree
62 BD(1)C14(C13) 14s(26.88%)p2.72(73.05%)d0.00(0.07%) 0.923295732 - -0.219064263 Hartree
63 BD(1)C13(H18) 13s(27.72%)p2.60(72.19%)d0.00(0.09%) 1.292190398 - -0.334087817 Hartree
64 BD(1)H18(C13) 18s(100.00%) 0.709850531 - -0.040003015 Hartree
65 BD(1)C13(Br19) 13s(11.28%)p7.85(88.56%)d0.01(0.16%) 0.919021065 - -0.371485616 Hartree
66 BD(1)Br19(C13) 19s(8.63%)p10.53(90.89%)d0.06(0.48%) 1.013530433 - -0.406178397 Hartree
67 BD(1)C14(H15) 14s(24.49%)p3.08(75.42%)d0.00(0.08%) 1.269077506 - -0.274283964 Hartree
68 BD(1)H15(C14) 15s(100.00%) 0.717572674 - -0.023894588 Hartree
69 BD(1)C14(H16) 14s(24.04%)p3.16(75.87%)d0.00(0.09%) 1.249569896 - -0.276688392 Hartree
70 BD(1)H16(C14) 16s(100.00%) 0.727168911 - -0.040636314 Hartree
71 BD(1)C14(H17) 14s(24.60%)p3.06(75.32%)d0.00(0.08%) 1.257592923 - -0.275329983 Hartree
72 BD(1)H17(C14) 17s(100.00%) 0.736940124 - -0.037587184 Hartree
73 RY(1)C1 s(3.44%)p26.03(89.62%)d2.02(6.94%) 0.821095680 - -0.274230005 Hartree
74 RY(2)C1 s(6.90%)p13.11(90.48%)d0.38(2.62%) 0.005504349 - 0.975184323 Hartree
75 RY(3)C1 s(0.19%)p99.99(92.33%)d39.47(7.48%) 0.003343476 - 0.527508895 Hartree
76 RY(4)C1 s(5.07%)p0.33(1.69%)d18.40(93.25%) 0.002512546 - 0.718262450 Hartree
77 RY(5)C1 s(80.91%)p0.12(9.60%)d0.12(9.49%) 0.001143578 - 1.722533940 Hartree
78 RY(6)C1 s(25.90%)p0.17(4.51%)d2.69(69.59%) 0.000835325 - 0.970274399 Hartree
79 RY(7)C1 s(0.73%)p2.74(2.01%)d99.99(97.26%) 0.000088091 - 2.434028148 Hartree
80 RY(8)C1 s(22.94%)p0.21(4.92%)d3.14(72.14%) 0.000052583 - 1.745415330 Hartree
81 RY(9)C1 s(14.77%)p0.07(1.01%)d5.70(84.22%) 0.000033015 - 2.176430762 Hartree
82 RY(10)C1 s(39.17%)p0.11(4.12%)d1.45(56.72%) 0.000010845 - 2.280975047 Hartree
83 RY(1)C2 s(0.20%)p99.99(95.30%)d22.54(4.50%) 0.000007189 - 2.810932521 Hartree
84 RY(2)C2 s(2.32%)p39.46(91.72%)d2.56(5.95%) 0.005989881 - 1.049971877 Hartree
85 RY(3)C2 s(0.28%)p17.12(4.84%)d99.99(94.88%) 0.004672101 - 1.104613275 Hartree
86 RY(4)C2 s(4.20%)p21.34(89.70%)d1.45(6.10%) 0.000647077 - 1.658616080 Hartree
87 RY(5)C2 s(57.94%)p0.13(7.51%)d0.60(34.54%) 0.000580878 - 0.607422798 Hartree
88 RY(6)C2 s(18.53%)p0.09(1.58%)d4.31(79.89%) 0.000286708 - 1.211884858 Hartree
89 RY(7)C2 s(51.13%)p0.04(2.06%)d0.92(46.81%) 0.000260288 - 1.568133492 Hartree
90 RY(8)C2 s(28.55%)p0.13(3.75%)d2.37(67.69%) 0.000151254 - 2.650940679 Hartree
91 RY(9)C2 s(34.46%)p0.10(3.42%)d1.80(62.12%) 0.000081562 - 2.705434973 Hartree
92 RY(10)C2 s(2.44%)p0.09(0.22%)d39.86(97.34%) 0.000020447 - 2.803950022 Hartree
93 RY(1)C3 s(0.27%)p99.99(92.89%)d25.15(6.84%) 0.000002602 - 2.141291100 Hartree
94 RY(2)C3 s(1.32%)p72.30(95.23%)d2.62(3.45%) 0.004814871 - 1.083069742 Hartree
95 RY(3)C3 s(0.00%)p1.00(29.32%)d2.41(70.68%) 0.002270369 - 0.666680111 Hartree
96 RY(4)C3 s(0.01%)p1.00(59.83%)d0.67(40.16%) 0.000764521 - 1.372684530 Hartree
97 RY(5)C3 s(86.49%)p0.03(2.87%)d0.12(10.64%) 0.000289234 - 0.923219839 Hartree
98 RY(6)C3 s(18.40%)p0.11(2.01%)d4.33(79.60%) 0.000175902 - 0.983886413 Hartree
99 RY(7)C3 s(72.31%)p0.03(2.27%)d0.35(25.42%) 0.000080009 - 2.223327541 Hartree
100 RY(8)C3 s(19.67%)p0.20(3.96%)d3.88(76.37%) 0.000032024 - 3.398441226 Hartree
101 RY(9)C3 s(0.58%)p12.52(7.32%)d99.99(92.10%) 0.000005801 - 2.401297938 Hartree
102 RY(10)C3 s(1.03%)p4.34(4.48%)d91.53(94.48%) 0.000002716 - 1.802646630 Hartree
103 RY(1)C4 s(0.03%)p99.99(92.88%)d99.99(7.09%) 0.000000965 - 1.933646667 Hartree
104 RY(2)C4 s(0.19%)p99.99(98.89%)d4.82(0.92%) 0.004872139 - 1.096665039 Hartree
105 RY(3)C4 s(0.11%)p41.99(4.51%)d99.99(95.38%) 0.002530326 - 0.555349016 Hartree
106 RY(4)C4 s(0.02%)p99.99(85.26%)d99.99(14.72%) 0.000359399 - 1.709286742 Hartree
107 RY(5)C4 s(60.86%)p0.00(0.15%)d0.64(38.99%) 0.000298298 - 0.604113175 Hartree
108 RY(6)C4 s(37.94%)p0.03(1.08%)d1.61(60.98%) 0.000157221 - 1.409900787 Hartree
109 RY(7)C4 s(97.00%)p0.00(0.09%)d0.03(2.91%) 0.000095988 - 1.699443494 Hartree
110 RY(8)C4 s(1.39%)p4.68(6.52%)d66.11(92.09%) 0.000044212 - 3.958316978 Hartree
111 RY(9)C4 s(0.60%)p14.91(8.97%)d99.99(90.43%) 0.000003253 - 1.990776104 Hartree
112 RY(10)C4 s(1.91%)p0.97(1.85%)d50.25(96.24%) 0.000000475 - 1.640054588 Hartree
113 RY(1)C5 s(0.36%)p99.99(91.85%)d21.58(7.79%) 0.000000558 - 2.073459003 Hartree
114 RY(2)C5 s(0.00%)p1.00(98.77%)d0.01(1.23%) 0.004758963 - 1.111954072 Hartree
115 RY(3)C5 s(0.00%)p1.00(0.09%)d99.99(99.91%) 0.002073121 - 0.569547639 Hartree
116 RY(4)C5 s(0.00%)p1.00(85.58%)d0.17(14.42%) 0.000552462 - 1.757757817 Hartree
117 RY(5)C5 s(0.36%)p3.67(1.31%)d99.99(98.34%) 0.000197784 - 0.585910531 Hartree
118 RY(6)C5 s(95.18%)p0.00(0.09%)d0.05(4.73%) 0.000135508 - 2.149071213 Hartree
119 RY(7)C5 s(96.06%)p0.00(0.33%)d0.04(3.61%) 0.000100855 - 1.039537869 Hartree
120 RY(8)C5 s(1.89%)p3.73(7.06%)d48.14(91.05%) 0.000031021 - 3.779999198 Hartree
121 RY(9)C5 s(1.66%)p6.25(10.38%)d52.99(87.96%) 0.000003210 - 1.975906369 Hartree
122 RY(10)C5 s(4.56%)p1.04(4.75%)d19.91(90.70%) 0.000000243 - 1.676355030 Hartree
123 RY(1)C6 s(0.04%)p99.99(93.05%)d99.99(6.90%) 0.000000134 - 2.000997450 Hartree
124 RY(2)C6 s(0.27%)p99.99(98.78%)d3.55(0.95%) 0.004967366 - 1.092860085 Hartree
125 RY(3)C6 s(0.00%)p1.00(0.54%)d99.99(99.46%) 0.002547701 - 0.560137405 Hartree
126 RY(4)C6 s(0.01%)p1.00(89.46%)d0.12(10.53%) 0.000376065 - 1.761959826 Hartree
127 RY(5)C6 s(73.00%)p0.00(0.08%)d0.37(26.92%) 0.000302978 - 0.549856836 Hartree
128 RY(6)C6 s(25.84%)p0.05(1.23%)d2.82(72.93%) 0.000180897 - 1.239147041 Hartree
129 RY(7)C6 s(96.51%)p0.00(0.12%)d0.03(3.36%) 0.000100425 - 1.822610407 Hartree
130 RY(8)C6 s(1.46%)p4.34(6.36%)d62.93(92.17%) 0.000043731 - 3.990377615 Hartree
131 RY(9)C6 s(0.88%)p8.28(7.32%)d99.99(91.80%) 0.000003523 - 1.995819426 Hartree
132 RY(10)C6 s(2.04%)p1.60(3.26%)d46.44(94.71%) 0.000000987 - 1.726896316 Hartree
133 RY(1)C7 s(0.19%)p99.99(92.03%)d41.14(7.78%) 0.000000429 - 1.986843903 Hartree
134 RY(2)C7 s(1.34%)p71.51(96.01%)d1.97(2.64%) 0.004284680 - 1.098870020 Hartree
135 RY(3)C7 s(0.01%)p99.99(41.24%)d99.99(58.75%) 0.002235555 - 0.661083786 Hartree
136 RY(4)C7 s(0.23%)p99.99(50.06%)d99.99(49.71%) 0.000748047 - 1.212730441 Hartree
137 RY(5)C7 s(92.20%)p0.03(2.33%)d0.06(5.47%) 0.000313920 - 1.065169183 Hartree
138 RY(6)C7 s(14.05%)p0.14(1.93%)d5.98(84.02%) 0.000166748 - 0.916249997 Hartree
139 RY(7)C7 s(65.32%)p0.05(3.02%)d0.48(31.66%) 0.000081577 - 2.295837940 Hartree
140 RY(8)C7 s(25.05%)p0.20(4.90%)d2.80(70.04%) 0.000034691 - 3.276735158 Hartree
141 RY(9)C7 s(0.01%)p1.00(8.63%)d10.59(91.36%) 0.000011193 - 2.589632941 Hartree
142 RY(10)C7 s(1.67%)p0.01(0.01%)d58.70(98.31%) 0.000007442 - 1.568743830 Hartree
143 RY(1)H8 s(100.00%) 0.000000608 - 2.148799520 Hartree
144 RY(1)H9 s(100.00%) 0.000828096 - 0.474343036 Hartree
145 RY(1)H10 s(100.00%) 0.000614995 - 0.427404718 Hartree
146 RY(1)H11 s(100.00%) 0.000614970 - 0.426129173 Hartree
147 RY(1)H12 s(100.00%) 0.000609979 - 0.428374691 Hartree
148 RY(1)C13 s(0.08%)p99.99(95.21%)d59.02(4.71%) 0.000859184 - 0.430497867 Hartree
149 RY(2)C13 s(0.04%)p99.99(82.42%)d99.99(17.54%) 0.005438800 - 0.689321932 Hartree
150 RY(3)C13 s(4.24%)p18.06(76.52%)d4.54(19.24%) 0.003271555 - 0.659118904 Hartree
151 RY(4)C13 s(45.48%)p0.04(1.62%)d1.16(52.90%) 0.002468472 - 0.875364827 Hartree
152 RY(5)C13 s(0.32%)p44.90(14.49%)d99.99(85.19%) 0.000884292 - 1.463217757 Hartree
153 RY(6)C13 s(1.98%)p3.11(6.15%)d46.45(91.87%) 0.000478403 - 1.634010545 Hartree
154 RY(7)C13 s(1.12%)p14.19(15.90%)d74.02(82.98%) 0.000316384 - 1.831431944 Hartree
155 RY(8)C13 s(46.36%)p0.09(4.01%)d1.07(49.63%) 0.000216845 - 1.582691491 Hartree
156 RY(9)C13 s(20.19%)p0.13(2.65%)d3.82(77.16%) 0.000048405 - 2.371103159 Hartree
157 RY(10)C13 s(80.07%)p0.02(1.52%)d0.23(18.40%) 0.000021304 - 1.770537224 Hartree
158 RY(1)C14 s(2.78%)p34.06(94.57%)d0.96(2.66%) 0.000005069 - 3.376535415 Hartree
159 RY(2)C14 s(0.11%)p99.99(94.95%)d45.06(4.94%) 0.003296540 - 0.592313967 Hartree
160 RY(3)C14 s(55.95%)p0.20(11.18%)d0.59(32.87%) 0.002326720 - 0.620197381 Hartree
161 RY(4)C14 s(7.89%)p9.70(76.51%)d1.98(15.60%) 0.000292029 - 1.378040370 Hartree
162 RY(5)C14 s(14.56%)p0.41(5.96%)d5.46(79.48%) 0.000184905 - 0.850885421 Hartree
163 RY(6)C14 s(15.59%)p0.47(7.31%)d4.95(77.10%) 0.000043224 - 1.991695431 Hartree
164 RY(7)C14 s(17.41%)p0.01(0.13%)d4.74(82.45%) 0.000025216 - 1.830883718 Hartree
165 RY(8)C14 s(17.60%)p0.09(1.66%)d4.59(80.74%) 0.000005553 - 1.929293613 Hartree
166 RY(9)C14 s(9.80%)p0.07(0.64%)d9.14(89.56%) 0.000002899 - 2.233107774 Hartree
167 RY(10)C14 s(58.31%)p0.13(7.42%)d0.59(34.27%) 0.000000383 - 1.947001469 Hartree
168 RY(1)H15 s(100.00%) 0.000001034 - 2.635888770 Hartree
169 RY(1)H16 s(100.00%) 0.000679994 - 0.516329355 Hartree
170 RY(1)H17 s(100.00%) 0.000748956 - 0.514249164 Hartree
171 RY(1)H18 s(100.00%) 0.000887429 - 0.527494719 Hartree
172 RY(1)Br19 s(5.46%)p6.11(33.38%)d11.19(61.16%) 0.001416562 - 0.491260058 Hartree
173 RY(2)Br19 s(3.28%)p13.08(42.91%)d16.40(53.81%) 0.001779464 - 0.389869210 Hartree
174 RY(3)Br19 s(22.05%)p2.40(52.90%)d1.14(25.05%) 0.001070923 - 0.430700788 Hartree
175 RY(4)Br19 s(17.32%)p1.13(19.65%)d3.64(63.03%) 0.000520102 - 0.433718328 Hartree
176 RY(5)Br19 s(7.76%)p2.20(17.10%)d9.68(75.14%) 0.000097712 - 0.532195886 Hartree
177 RY(6)Br19 s(6.34%)p0.42(2.69%)d14.35(90.97%) 0.000082462 - 0.908352754 Hartree
178 RY(7)Br19 s(25.52%)p0.95(24.21%)d1.97(50.27%) 0.000053195 - 0.447051305 Hartree
179 RY(8)Br19 s(89.21%)p0.10(8.69%)d0.02(2.10%) 0.000035694 - 0.457430295 Hartree
180 RY(9)Br19 s(17.61%)p2.63(46.27%)d2.05(36.12%) 0.000015963 - 4.018739731 Hartree
181 RY(10)Br19 s(7.15%)p7.26(51.85%)d5.74(41.00%) 0.000012242 - 0.975667340 Hartree
182 RY(11)Br19 s(99.72%)p0.00(0.14%)d0.00(0.14%) 0.000004255 - 0.626597334 Hartree
183 RY(12)Br19 s(98.51%)p0.01(0.86%)d0.01(0.63%) 0.000000141 - 40.448021125 Hartree
184 RY(1)H20 s(100.00%) 0.000000786 - 37.513105802 Hartree
185 0.001463349 - 0.440817320 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999995382 - -10.443474292 Hartree
2 CR(1)C2 2 1.999996565 - -10.394080459 Hartree
3 CR(1)C3 3 1.999996337 - -10.386478758 Hartree
4 CR(1)C4 4 1.999996186 - -10.365847770 Hartree
5 CR(1)C5 5 1.999996292 - -10.385165592 Hartree
6 CR(1)C6 6 1.999996205 - -10.367394318 Hartree
7 CR(1)C7 7 1.999996309 - -10.385760451 Hartree
8 CR(1)C13 8 1.999993513 - -10.429510613 Hartree
9 CR(1)C14 9 1.999994341 - -10.342520499 Hartree
10 CR(1)Br19 10 2.000000000 - -475.322325381 Hartree
11 CR(2)Br19 11 1.999999899 - -50.771588225 Hartree
12 CR(3)Br19 12 1.999908337 - -27.724571354 Hartree
13 CR(4)Br19 13 1.999999895 - -23.548178755 Hartree
14 CR(5)Br19 14 1.999991591 - -39.699566713 Hartree
15 CR(6)Br19 15 1.999999776 - -23.553472562 Hartree
16 CR(7)Br19 16 1.999977124 - -39.701904463 Hartree
17 CR(8)Br19 17 1.999999941 - -23.545750161 Hartree
18 CR(9)Br19 18 1.999995986 - -39.698502207 Hartree
19 CR(10)Br19 19 1.999992668 - -2.814102926 Hartree
20 CR(11)Br19 20 1.999997864 - -2.807035152 Hartree
21 CR(12)Br19 21 1.999995969 - -2.811854597 Hartree
22 CR(13)Br19 22 1.999995323 - -2.814064634 Hartree
23 CR(14)Br19 23 1.999996490 - -2.807922473 Hartree
24 LP(1)Br19 24 1.997061860 - -0.868848602 Hartree
25 LP(2)Br19 25 1.983458063 - -0.442828848 Hartree
26 LP(3)Br19 26 1.841719515 - -0.441948563 Hartree
27 BD(1)C1-C2 27, 28 1.982192552 - -0.804468115 Hartree
28 BD(2)C1-C2 29, 30 1.518971226 - -0.438570664 Hartree
29 BD(1)C1-C13 31, 32 1.983575318 - -0.784384992 Hartree
30 BD(1)C1-H20 33, 34 1.981420924 - -0.692282206 Hartree
31 BD(1)C2-C3 35, 36 1.975180578 - -0.758407022 Hartree
32 BD(1)C2-C7 37, 38 1.976271544 - -0.761275029 Hartree
33 BD(1)C3-C4 39, 40 1.982997584 - -0.770833323 Hartree
34 BD(2)C3-C4 41, 42 1.634604556 - -0.421043010 Hartree
35 BD(1)C3-H12 43, 44 1.982546779 - -0.662803003 Hartree
36 BD(1)C4-C5 45, 46 1.983324052 - -0.761054293 Hartree
37 BD(1)C4-H11 47, 48 1.981641002 - -0.646328781 Hartree
38 BD(1)C5-C6 49, 50 1.983329991 - -0.759773777 Hartree
39 BD(1)C5-H10 51, 52 1.983280766 - -0.653315213 Hartree
40 BD(1)C6-C7 53, 54 1.982733646 - -0.771665428 Hartree
41 BD(2)C6-C7 55, 56 1.657763639 - -0.423039895 Hartree
42 BD(1)C6-H9 57, 58 1.981866178 - -0.647144627 Hartree
43 BD(1)C7-H8 59, 60 1.981901971 - -0.665716362 Hartree
44 BD(1)C13-C14 61, 62 1.982866092 - -0.722191180 Hartree
45 BD(1)C13-H18 63, 64 1.982303754 - -0.682997225 Hartree
46 BD(1)C13-Br19 65, 66 1.878025305 - -0.637938669 Hartree
47 BD(1)C14-H15 67, 68 1.982244878 - -0.618136446 Hartree
48 BD(1)C14-H16 69, 70 1.968680359 - -0.620670067 Hartree
49 BD(1)C14-H17 71, 72 1.988706967 - -0.623282722 Hartree
50 LV(1)C5 71, 72 0.821095680 - -0.274230005 Hartree
51 BD*(1)C1-C2 0.019797192 - 0.372011326 Hartree
52 BD*(2)C1-C2 0.211751145 β -0.173434734 Hartree
53 BD*(1)C1-C13 0.018372260 β 0.239976898 Hartree
54 BD*(1)C1-H20 0.013010542 β 0.284304127 Hartree
55 BD*(1)C2-C3 0.021690391 β 0.347249069 Hartree
56 BD*(1)C2-C7 0.025326092 β 0.350165146 Hartree
57 BD*(1)C3-C4 0.011623163 β 0.425945992 Hartree
58 BD*(2)C3-C4 0.204396376 β -0.131891173 Hartree
59 BD*(1)C3-H12 0.010931422 β 0.313524743 Hartree
60 BD*(1)C4-C5 0.013670782 β 0.395613767 Hartree
61 BD*(1)C4-H11 0.011449600 β 0.335958334 Hartree
62 BD*(1)C5-C6 0.013857384 β 0.388851964 Hartree
63 BD*(1)C5-H10 0.010068126 β 0.331861261 Hartree
64 BD*(1)C6-C7 0.011641247 β 0.429024522 Hartree
65 BD*(2)C6-C7 0.195207531 β -0.131471729 Hartree
66 BD*(1)C6-H9 0.011285476 β 0.334814757 Hartree
67 BD*(1)C7-H8 0.011627450 β 0.314170720 Hartree
68 BD*(1)C13-C14 0.013155430 β 0.217453757 Hartree
69 BD*(1)C13-H18 0.019737174 β 0.308906393 Hartree
70 BD*(1)C13-Br19 0.054526193 β -0.139725344 Hartree
71 BD*(1)C14-H15 0.004405302 β 0.319957894 Hartree
72 BD*(1)C14-H16 0.008058448 β 0.303345360 Hartree
73 BD*(1)C14-H17 0.005826080 β 0.310365555 Hartree
74 RY(1)C1 73 0.005504349 β 0.975184323 Hartree
75 RY(2)C1 74 0.003343476 β 0.527508895 Hartree
76 RY(3)C1 75 0.002512546 β 0.718262450 Hartree
77 RY(4)C1 76 0.001143578 β 1.722533940 Hartree
78 RY(5)C1 77 0.000835325 β 0.970274399 Hartree
79 RY(6)C1 78 0.000088091 β 2.434028148 Hartree
80 RY(7)C1 79 0.000052583 β 1.745415330 Hartree
81 RY(8)C1 80 0.000033015 β 2.176430762 Hartree
82 RY(9)C1 81 0.000010845 β 2.280975047 Hartree
83 RY(10)C1 82 0.000007189 β 2.810932521 Hartree
84 RY(1)C2 83 0.005989881 β 1.049971877 Hartree
85 RY(2)C2 84 0.004672101 β 1.104613275 Hartree
86 RY(3)C2 85 0.000647077 β 1.658616080 Hartree
87 RY(4)C2 86 0.000580878 β 0.607422798 Hartree
88 RY(5)C2 87 0.000286708 β 1.211884858 Hartree
89 RY(6)C2 88 0.000260288 β 1.568133492 Hartree
90 RY(7)C2 89 0.000151254 β 2.650940679 Hartree
91 RY(8)C2 90 0.000081562 β 2.705434973 Hartree
92 RY(9)C2 91 0.000020447 β 2.803950022 Hartree
93 RY(10)C2 92 0.000002602 β 2.141291100 Hartree
94 RY(1)C3 93 0.004814871 β 1.083069742 Hartree
95 RY(2)C3 94 0.002270369 β 0.666680111 Hartree
96 RY(3)C3 95 0.000764521 β 1.372684530 Hartree
97 RY(4)C3 96 0.000289234 β 0.923219839 Hartree
98 RY(5)C3 97 0.000175902 β 0.983886413 Hartree
99 RY(6)C3 98 0.000080009 β 2.223327541 Hartree
100 RY(7)C3 99 0.000032024 β 3.398441226 Hartree
101 RY(8)C3 100 0.000005801 β 2.401297938 Hartree
102 RY(9)C3 101 0.000002716 β 1.802646630 Hartree
103 RY(10)C3 102 0.000000965 β 1.933646667 Hartree
104 RY(1)C4 103 0.004872139 β 1.096665039 Hartree
105 RY(2)C4 104 0.002530326 β 0.555349016 Hartree
106 RY(3)C4 105 0.000359399 β 1.709286742 Hartree
107 RY(4)C4 106 0.000298298 β 0.604113175 Hartree
108 RY(5)C4 107 0.000157221 β 1.409900787 Hartree
109 RY(6)C4 108 0.000095988 β 1.699443494 Hartree
110 RY(7)C4 109 0.000044212 β 3.958316978 Hartree
111 RY(8)C4 110 0.000003253 β 1.990776104 Hartree
112 RY(9)C4 111 0.000000475 β 1.640054588 Hartree
113 RY(10)C4 112 0.000000558 β 2.073459003 Hartree
114 RY(1)C5 113 0.004758963 β 1.111954072 Hartree
115 RY(2)C5 114 0.002073121 β 0.569547639 Hartree
116 RY(3)C5 115 0.000552462 β 1.757757817 Hartree
117 RY(4)C5 116 0.000197784 β 0.585910531 Hartree
118 RY(5)C5 117 0.000135508 β 2.149071213 Hartree
119 RY(6)C5 118 0.000100855 β 1.039537869 Hartree
120 RY(7)C5 119 0.000031021 β 3.779999198 Hartree
121 RY(8)C5 120 0.000003210 β 1.975906369 Hartree
122 RY(9)C5 121 0.000000243 β 1.676355030 Hartree
123 RY(10)C5 122 0.000000134 β 2.000997450 Hartree
124 RY(1)C6 123 0.004967366 β 1.092860085 Hartree
125 RY(2)C6 124 0.002547701 β 0.560137405 Hartree
126 RY(3)C6 125 0.000376065 β 1.761959826 Hartree
127 RY(4)C6 126 0.000302978 β 0.549856836 Hartree
128 RY(5)C6 127 0.000180897 β 1.239147041 Hartree
129 RY(6)C6 128 0.000100425 β 1.822610407 Hartree
130 RY(7)C6 129 0.000043731 β 3.990377615 Hartree
131 RY(8)C6 130 0.000003523 β 1.995819426 Hartree
132 RY(9)C6 131 0.000000987 β 1.726896316 Hartree
133 RY(10)C6 132 0.000000429 β 1.986843903 Hartree
134 RY(1)C7 133 0.004284680 β 1.098870020 Hartree
135 RY(2)C7 134 0.002235555 β 0.661083786 Hartree
136 RY(3)C7 135 0.000748047 β 1.212730441 Hartree
137 RY(4)C7 136 0.000313920 β 1.065169183 Hartree
138 RY(5)C7 137 0.000166748 β 0.916249997 Hartree
139 RY(6)C7 138 0.000081577 β 2.295837940 Hartree
140 RY(7)C7 139 0.000034691 β 3.276735158 Hartree
141 RY(8)C7 140 0.000011193 β 2.589632941 Hartree
142 RY(9)C7 141 0.000007442 β 1.568743830 Hartree
143 RY(10)C7 142 0.000000608 β 2.148799520 Hartree
144 RY(1)H8 143 0.000828096 β 0.474343036 Hartree
145 RY(1)H9 144 0.000614995 β 0.427404718 Hartree
146 RY(1)H10 145 0.000614970 β 0.426129173 Hartree
147 RY(1)H11 146 0.000609979 β 0.428374691 Hartree
148 RY(1)H12 147 0.000859184 β 0.430497867 Hartree
149 RY(1)C13 148 0.005438800 β 0.689321932 Hartree
150 RY(2)C13 149 0.003271555 β 0.659118904 Hartree
151 RY(3)C13 150 0.002468472 β 0.875364827 Hartree
152 RY(4)C13 151 0.000884292 β 1.463217757 Hartree
153 RY(5)C13 152 0.000478403 β 1.634010545 Hartree
154 RY(6)C13 153 0.000316384 β 1.831431944 Hartree
155 RY(7)C13 154 0.000216845 β 1.582691491 Hartree
156 RY(8)C13 155 0.000048405 β 2.371103159 Hartree
157 RY(9)C13 156 0.000021304 β 1.770537224 Hartree
158 RY(10)C13 157 0.000005069 β 3.376535415 Hartree
159 RY(1)C14 158 0.003296540 β 0.592313967 Hartree
160 RY(2)C14 159 0.002326720 β 0.620197381 Hartree
161 RY(3)C14 160 0.000292029 β 1.378040370 Hartree
162 RY(4)C14 161 0.000184905 β 0.850885421 Hartree
163 RY(5)C14 162 0.000043224 β 1.991695431 Hartree
164 RY(6)C14 163 0.000025216 β 1.830883718 Hartree
165 RY(7)C14 164 0.000005553 β 1.929293613 Hartree
166 RY(8)C14 165 0.000002899 β 2.233107774 Hartree
167 RY(9)C14 166 0.000000383 β 1.947001469 Hartree
168 RY(10)C14 167 0.000001034 β 2.635888770 Hartree
169 RY(1)H15 168 0.000679994 β 0.516329355 Hartree
170 RY(1)H16 169 0.000748956 β 0.514249164 Hartree
171 RY(1)H17 170 0.000887429 β 0.527494719 Hartree
172 RY(1)H18 171 0.001416562 β 0.491260058 Hartree
173 RY(1)Br19 172 0.001779464 β 0.389869210 Hartree
174 RY(2)Br19 173 0.001070923 β 0.430700788 Hartree
175 RY(3)Br19 174 0.000520102 β 0.433718328 Hartree
176 RY(4)Br19 175 0.000097712 β 0.532195886 Hartree
177 RY(5)Br19 176 0.000082462 β 0.908352754 Hartree
178 RY(6)Br19 177 0.000053195 β 0.447051305 Hartree
179 RY(7)Br19 178 0.000035694 β 0.457430295 Hartree
180 RY(8)Br19 179 0.000015963 β 4.018739731 Hartree
181 RY(9)Br19 180 0.000012242 β 0.975667340 Hartree
182 RY(10)Br19 181 0.000004255 β 0.626597334 Hartree
183 RY(11)Br19 182 0.000000141 β 40.448021125 Hartree
184 RY(12)Br19 183 0.000000786 β 37.513105802 Hartree
185 RY(1)H20 184 0.001463349 β 0.440817320 Hartree

Quote

"MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE