WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₉H₈BrO₂(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-3069.65141352 Hartree
Dipole Moment	6.1915 Debye
Server	batch (486976)
CPU time	1273.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.1882226	0.03963483965
b	0.3725423	0.01242667352
c	0.3303274	0.01101853603

Molecular Orbitals

Display Range		- / 211
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-483.08362 Hartree
2	-	2	-62.04510 Hartree
3	-	2	-56.56642 Hartree
4	-	2	-56.56194 Hartree
5	-	2	-56.56146 Hartree
6	-	2	-19.34899 Hartree
7	-	2	-19.29730 Hartree
8	-	2	-10.48554 Hartree
9	-	2	-10.44600 Hartree
10	-	2	-10.43651 Hartree
11	-	2	-10.40128 Hartree
12	-	2	-10.39438 Hartree
13	-	2	-10.39393 Hartree
14	-	2	-10.39348 Hartree
15	-	2	-10.37433 Hartree
16	-	2	-10.37231 Hartree
17	-	2	-8.75580 Hartree
18	-	2	-6.71100 Hartree
19	-	2	-6.69681 Hartree
20	-	2	-6.69511 Hartree
21	-	2	-2.82629 Hartree
22	-	2	-2.82278 Hartree
23	-	2	-2.82142 Hartree
24	-	2	-2.81012 Hartree
25	-	2	-2.81007 Hartree
26	-	2	-1.26197 Hartree
27	-	2	-1.17632 Hartree
28	-	2	-1.05890 Hartree
29	-	2	-1.01898 Hartree
30	-	2	-0.95679 Hartree
31	-	2	-0.93707 Hartree
32	-	2	-0.89102 Hartree
33	-	2	-0.85126 Hartree
34	-	2	-0.79677 Hartree
35	-	2	-0.78407 Hartree
36	-	2	-0.74016 Hartree
37	-	2	-0.71047 Hartree
38	-	2	-0.67624 Hartree
39	-	2	-0.65242 Hartree
40	-	2	-0.64288 Hartree
41	-	2	-0.62905 Hartree
42	-	2	-0.62109 Hartree
43	-	2	-0.60861 Hartree
44	-	2	-0.60503 Hartree
45	-	2	-0.58397 Hartree
46	-	2	-0.56946 Hartree
47	-	2	-0.54772 Hartree
48	-	2	-0.54286 Hartree
49	-	2	-0.53747 Hartree
50	-	2	-0.52377 Hartree
51	-	2	-0.47659 Hartree
52	-	2	-0.47007 Hartree
53	-	2	-0.45381 Hartree
54	-	2	-0.44053 Hartree
55	-	2	-0.43954 Hartree
56	-	2	-0.42829 Hartree
57	-	0	-0.30593 Hartree
58	-	0	-0.20579 Hartree
59	-	0	-0.18108 Hartree
60	-	0	-0.15396 Hartree
61	-	0	-0.11029 Hartree
62	-	0	-0.06425 Hartree
63	-	0	-0.06029 Hartree
64	-	0	-0.05128 Hartree
65	-	0	-0.02486 Hartree
66	-	0	-0.01828 Hartree
67	-	0	-0.00234 Hartree
68	-	0	0.00751 Hartree
69	-	0	0.02988 Hartree
70	-	0	0.03869 Hartree
71	-	0	0.04875 Hartree
72	-	0	0.07326 Hartree
73	-	0	0.09071 Hartree
74	-	0	0.12477 Hartree
75	-	0	0.12896 Hartree
76	-	0	0.13268 Hartree
77	-	0	0.14927 Hartree
78	-	0	0.17600 Hartree
79	-	0	0.21087 Hartree
80	-	0	0.23724 Hartree
81	-	0	0.26552 Hartree
82	-	0	0.26921 Hartree
83	-	0	0.28158 Hartree
84	-	0	0.29692 Hartree
85	-	0	0.31418 Hartree
86	-	0	0.32170 Hartree
87	-	0	0.32937 Hartree
88	-	0	0.33762 Hartree
89	-	0	0.34848 Hartree
90	-	0	0.35726 Hartree
91	-	0	0.36240 Hartree
92	-	0	0.37514 Hartree
93	-	0	0.38254 Hartree
94	-	0	0.40545 Hartree
95	-	0	0.41263 Hartree
96	-	0	0.41929 Hartree
97	-	0	0.43156 Hartree
98	-	0	0.43384 Hartree
99	-	0	0.44210 Hartree
100	-	0	0.45212 Hartree
101	-	0	0.45886 Hartree
102	-	0	0.48670 Hartree
103	-	0	0.49472 Hartree
104	-	0	0.51300 Hartree
105	-	0	0.53124 Hartree
106	-	0	0.58683 Hartree
107	-	0	0.59222 Hartree
108	-	0	0.60456 Hartree
109	-	0	0.61191 Hartree
110	-	0	0.63933 Hartree
111	-	0	0.65996 Hartree
112	-	0	0.66578 Hartree
113	-	0	0.67079 Hartree
114	-	0	0.69592 Hartree
115	-	0	0.70063 Hartree
116	-	0	0.70571 Hartree
117	-	0	0.73632 Hartree
118	-	0	0.74704 Hartree
119	-	0	0.75353 Hartree
120	-	0	0.76746 Hartree
121	-	0	0.77935 Hartree
122	-	0	0.79829 Hartree
123	-	0	0.82661 Hartree
124	-	0	0.83778 Hartree
125	-	0	0.84912 Hartree
126	-	0	0.88218 Hartree
127	-	0	0.90215 Hartree
128	-	0	0.92663 Hartree
129	-	0	0.93971 Hartree
130	-	0	0.95949 Hartree
131	-	0	0.97455 Hartree
132	-	0	1.00633 Hartree
133	-	0	1.04518 Hartree
134	-	0	1.06245 Hartree
135	-	0	1.09242 Hartree
136	-	0	1.12929 Hartree
137	-	0	1.15446 Hartree
138	-	0	1.20089 Hartree
139	-	0	1.24386 Hartree
140	-	0	1.24697 Hartree
141	-	0	1.25378 Hartree
142	-	0	1.26707 Hartree
143	-	0	1.28918 Hartree
144	-	0	1.30586 Hartree
145	-	0	1.31246 Hartree
146	-	0	1.32304 Hartree
147	-	0	1.36489 Hartree
148	-	0	1.39976 Hartree
149	-	0	1.45471 Hartree
150	-	0	1.48138 Hartree
151	-	0	1.54839 Hartree
152	-	0	1.56942 Hartree
153	-	0	1.60747 Hartree
154	-	0	1.61382 Hartree
155	-	0	1.62857 Hartree
156	-	0	1.63792 Hartree
157	-	0	1.67582 Hartree
158	-	0	1.69533 Hartree
159	-	0	1.71035 Hartree
160	-	0	1.72871 Hartree
161	-	0	1.74241 Hartree
162	-	0	1.74971 Hartree
163	-	0	1.77632 Hartree
164	-	0	1.78065 Hartree
165	-	0	1.80624 Hartree
166	-	0	1.85025 Hartree
167	-	0	1.87780 Hartree
168	-	0	1.90422 Hartree
169	-	0	1.91422 Hartree
170	-	0	1.94432 Hartree
171	-	0	1.97369 Hartree
172	-	0	1.97783 Hartree
173	-	0	1.99885 Hartree
174	-	0	2.04714 Hartree
175	-	0	2.08473 Hartree
176	-	0	2.11010 Hartree
177	-	0	2.12992 Hartree
178	-	0	2.19509 Hartree
179	-	0	2.25678 Hartree
180	-	0	2.28602 Hartree
181	-	0	2.29037 Hartree
182	-	0	2.32432 Hartree
183	-	0	2.36778 Hartree
184	-	0	2.41325 Hartree
185	-	0	2.44247 Hartree
186	-	0	2.45019 Hartree
187	-	0	2.51601 Hartree
188	-	0	2.53407 Hartree
189	-	0	2.56016 Hartree
190	-	0	2.56591 Hartree
191	-	0	2.62118 Hartree
192	-	0	2.64698 Hartree
193	-	0	2.73588 Hartree
194	-	0	2.74847 Hartree
195	-	0	2.83801 Hartree
196	-	0	2.91269 Hartree
197	-	0	3.01497 Hartree
198	-	0	3.21032 Hartree
199	-	0	3.72909 Hartree
200	-	0	3.88856 Hartree
201	-	0	3.91689 Hartree
202	-	0	3.93513 Hartree
203	-	0	3.96715 Hartree
204	-	0	4.05572 Hartree
205	-	0	4.13361 Hartree
206	-	0	4.13799 Hartree
207	-	0	4.23009 Hartree
208	-	0	4.34726 Hartree
209	-	0	4.52518 Hartree
210	-	0	8.46483 Hartree
211	-	0	73.10934 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.04577
2	C	-0.13982
3	C	-0.09154
4	C	-0.23960
5	C	-0.07866
6	C	-0.23184
7	C	-0.11467
8	H	0.26088
9	H	0.28047
10	H	0.27696
11	H	0.28200
12	H	0.27061
13	C	-0.42423
14	C	0.81808
15	O	-0.55503
16	O	-0.68017
17	H	0.53134
18	Br	0.18554
19	H	0.30750
20	H	0.29643

Natural Atomic Orbitals

Display Range		- / 211
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999995469	-10.445966987 Hartree
2	C1 Val(2s)	1.001110257	-0.344552082 Hartree
3	C1 Ryd(3s)	0.001601929	0.871350242 Hartree
4	C1 Ryd(4s)	0.000083203	4.066703840 Hartree
5	C1 Val(2p)	1.040540598	-0.217119350 Hartree
6	C1 Ryd(3p)	0.003747438	0.623164982 Hartree
7	C1 Val(2p)	0.749754893	-0.312442861 Hartree
8	C1 Ryd(3p)	0.004022027	0.533216160 Hartree
9	C1 Val(2p)	1.144403372	-0.285503144 Hartree
10	C1 Ryd(3p)	0.004757020	0.786949897 Hartree
11	C1 Ryd(3d)	0.000879873	1.798357059 Hartree
12	C1 Ryd(3d)	0.001079941	2.062668928 Hartree
13	C1 Ryd(3d)	0.000598408	1.744174652 Hartree
14	C1 Ryd(3d)	0.000735370	2.096835177 Hartree
15	C1 Ryd(3d)	0.000924908	1.842963442 Hartree
16	C2 Cor(1s)	1.999996574	-10.401237526 Hartree
17	C2 Val(2s)	0.893799181	-0.260516651 Hartree
18	C2 Ryd(3s)	0.000500552	0.835582887 Hartree
19	C2 Ryd(4s)	0.000094946	4.075775868 Hartree
20	C2 Val(2p)	1.089770133	-0.217763995 Hartree
21	C2 Ryd(3p)	0.005002794	0.962973460 Hartree
22	C2 Val(2p)	1.046776632	-0.287704218 Hartree
23	C2 Ryd(3p)	0.001019810	0.578234344 Hartree
24	C2 Val(2p)	1.095394485	-0.230634184 Hartree
25	C2 Ryd(3p)	0.004335391	0.881815995 Hartree
26	C2 Ryd(3d)	0.000399426	1.833114150 Hartree
27	C2 Ryd(3d)	0.000714670	2.207910061 Hartree
28	C2 Ryd(3d)	0.000626605	1.923527713 Hartree
29	C2 Ryd(3d)	0.000635068	2.127495667 Hartree
30	C2 Ryd(3d)	0.000756423	2.041107197 Hartree
31	C3 Cor(1s)	1.999996317	-10.393906469 Hartree
32	C3 Val(2s)	0.980782617	-0.288635505 Hartree
33	C3 Ryd(3s)	0.000559287	1.023399908 Hartree
34	C3 Ryd(4s)	0.000058421	3.908114430 Hartree
35	C3 Val(2p)	1.065623110	-0.187087538 Hartree
36	C3 Ryd(3p)	0.003743137	0.634748072 Hartree
37	C3 Val(2p)	0.907360862	-0.278983845 Hartree
38	C3 Ryd(3p)	0.001139604	0.523171254 Hartree
39	C3 Val(2p)	1.124551332	-0.233159987 Hartree
40	C3 Ryd(3p)	0.004145799	0.836493597 Hartree
41	C3 Ryd(3d)	0.000672079	1.803958604 Hartree
42	C3 Ryd(3d)	0.000941084	2.111796173 Hartree
43	C3 Ryd(3d)	0.000630626	1.822972995 Hartree
44	C3 Ryd(3d)	0.000616467	2.133156882 Hartree
45	C3 Ryd(3d)	0.000718817	1.948517388 Hartree
46	C4 Cor(1s)	1.999996170	-10.372284203 Hartree
47	C4 Val(2s)	0.984154585	-0.279393163 Hartree
48	C4 Ryd(3s)	0.000623669	1.093470086 Hartree
49	C4 Ryd(4s)	0.000045655	3.824014562 Hartree
50	C4 Val(2p)	1.128908491	-0.195073294 Hartree
51	C4 Ryd(3p)	0.004926839	0.716393447 Hartree
52	C4 Val(2p)	0.989506488	-0.265862693 Hartree
53	C4 Ryd(3p)	0.001049141	0.494222119 Hartree
54	C4 Val(2p)	1.122412251	-0.215621713 Hartree
55	C4 Ryd(3p)	0.004500173	0.735709473 Hartree
56	C4 Ryd(3d)	0.000516906	1.780197318 Hartree
57	C4 Ryd(3d)	0.000903903	2.095398650 Hartree
58	C4 Ryd(3d)	0.000595521	1.886941157 Hartree
59	C4 Ryd(3d)	0.000742186	2.083462974 Hartree
60	C4 Ryd(3d)	0.000719282	1.984329348 Hartree
61	C5 Cor(1s)	1.999996290	-10.394343412 Hartree
62	C5 Val(2s)	1.000875800	-0.299837223 Hartree
63	C5 Ryd(3s)	0.000431799	1.052201586 Hartree
64	C5 Ryd(4s)	0.000049216	3.857038774 Hartree
65	C5 Val(2p)	1.206622562	-0.226532843 Hartree
66	C5 Ryd(3p)	0.005450478	0.933326724 Hartree
67	C5 Val(2p)	0.844128743	-0.266206754 Hartree
68	C5 Ryd(3p)	0.000751418	0.473032538 Hartree
69	C5 Val(2p)	1.013529107	-0.191964615 Hartree
70	C5 Ryd(3p)	0.003084903	0.538165673 Hartree
71	C5 Ryd(3d)	0.000514993	1.690742704 Hartree
72	C5 Ryd(3d)	0.000831770	2.094049439 Hartree
73	C5 Ryd(3d)	0.000618641	1.956367983 Hartree
74	C5 Ryd(3d)	0.000973907	1.950515065 Hartree
75	C5 Ryd(3d)	0.000795962	2.042518923 Hartree
76	C6 Cor(1s)	1.999996191	-10.374307597 Hartree
77	C6 Val(2s)	0.984001972	-0.281148511 Hartree
78	C6 Ryd(3s)	0.000656882	1.068819638 Hartree
79	C6 Ryd(4s)	0.000045889	3.845982029 Hartree
80	C6 Val(2p)	1.067675773	-0.179757327 Hartree
81	C6 Ryd(3p)	0.004491951	0.576518712 Hartree
82	C6 Val(2p)	1.000709966	-0.270827764 Hartree
83	C6 Ryd(3p)	0.001214084	0.530384887 Hartree
84	C6 Val(2p)	1.164698948	-0.229006007 Hartree
85	C6 Ryd(3p)	0.004872043	0.837920987 Hartree
86	C6 Ryd(3d)	0.000475951	1.820809738 Hartree
87	C6 Ryd(3d)	0.000848366	2.122300087 Hartree
88	C6 Ryd(3d)	0.000694053	1.828397500 Hartree
89	C6 Ryd(3d)	0.000663889	2.115906618 Hartree
90	C6 Ryd(3d)	0.000798751	1.931191871 Hartree
91	C7 Cor(1s)	1.999996302	-10.393452202 Hartree
92	C7 Val(2s)	0.974411891	-0.285239273 Hartree
93	C7 Ryd(3s)	0.000525212	1.042503415 Hartree
94	C7 Ryd(4s)	0.000057088	3.891157040 Hartree
95	C7 Val(2p)	1.132898831	-0.208917364 Hartree
96	C7 Ryd(3p)	0.003919259	0.759441238 Hartree
97	C7 Val(2p)	0.913440279	-0.274887892 Hartree
98	C7 Ryd(3p)	0.000993759	0.499723367 Hartree
99	C7 Val(2p)	1.081263775	-0.218575779 Hartree
100	C7 Ryd(3p)	0.003639140	0.747452844 Hartree
101	C7 Ryd(3d)	0.000637827	1.780138702 Hartree
102	C7 Ryd(3d)	0.001023918	2.097521349 Hartree
103	C7 Ryd(3d)	0.000533137	1.886340917 Hartree
104	C7 Ryd(3d)	0.000699433	2.089094544 Hartree
105	C7 Ryd(3d)	0.000631105	1.990109567 Hartree
106	H8 Val(1s)	0.738242768	-0.058792721 Hartree
107	H8 Ryd(2s)	0.000876478	0.467197479 Hartree
108	H9 Val(1s)	0.718925851	-0.029647102 Hartree
109	H9 Ryd(2s)	0.000603729	0.423223554 Hartree
110	H10 Val(1s)	0.722431784	-0.035848509 Hartree
111	H10 Ryd(2s)	0.000608268	0.421471139 Hartree
112	H11 Val(1s)	0.717401891	-0.027266193 Hartree
113	H11 Ryd(2s)	0.000598585	0.425003613 Hartree
114	H12 Val(1s)	0.728571953	-0.050748182 Hartree
115	H12 Ryd(2s)	0.000814404	0.429062916 Hartree
116	C13 Cor(1s)	1.999993134	-10.436464126 Hartree
117	C13 Val(2s)	1.091509153	-0.423635873 Hartree
118	C13 Ryd(3s)	0.002054400	1.188070540 Hartree
119	C13 Ryd(4s)	0.000026573	4.116870213 Hartree
120	C13 Val(2p)	1.080001593	-0.298978639 Hartree
121	C13 Ryd(3p)	0.005688913	0.570863669 Hartree
122	C13 Val(2p)	1.004072065	-0.338735375 Hartree
123	C13 Ryd(3p)	0.002371402	0.512640880 Hartree
124	C13 Val(2p)	1.226782810	-0.306478361 Hartree
125	C13 Ryd(3p)	0.005876952	0.719196930 Hartree
126	C13 Ryd(3d)	0.001252678	1.947580806 Hartree
127	C13 Ryd(3d)	0.001033505	1.964396867 Hartree
128	C13 Ryd(3d)	0.001224858	1.746980603 Hartree
129	C13 Ryd(3d)	0.000906856	1.814834524 Hartree
130	C13 Ryd(3d)	0.001439655	1.964246987 Hartree
131	C14 Cor(1s)	1.999996101	-10.485509926 Hartree
132	C14 Val(2s)	0.757855859	-0.265691887 Hartree
133	C14 Ryd(3s)	0.003994201	1.247494847 Hartree
134	C14 Ryd(4s)	0.000500679	3.194549291 Hartree
135	C14 Val(2p)	0.822052916	-0.210699187 Hartree
136	C14 Ryd(3p)	0.005623626	0.543339839 Hartree
137	C14 Val(2p)	0.816017304	-0.202698853 Hartree
138	C14 Ryd(3p)	0.010839830	0.514157534 Hartree
139	C14 Val(2p)	0.737553584	-0.162786790 Hartree
140	C14 Ryd(3p)	0.015841175	0.553266312 Hartree
141	C14 Ryd(3d)	0.002508480	2.113417824 Hartree
142	C14 Ryd(3d)	0.002860295	2.200485552 Hartree
143	C14 Ryd(3d)	0.001429196	2.223677509 Hartree
144	C14 Ryd(3d)	0.001473774	1.955850408 Hartree
145	C14 Ryd(3d)	0.003374483	2.117531612 Hartree
146	O15 Cor(1s)	1.999997690	-19.297161446 Hartree
147	O15 Val(2s)	1.705581215	-0.820554588 Hartree
148	O15 Ryd(3s)	0.000454790	1.818561594 Hartree
149	O15 Ryd(4s)	0.000066658	3.463309794 Hartree
150	O15 Val(2p)	1.738193901	-0.406967481 Hartree
151	O15 Ryd(3p)	0.001691509	1.002254113 Hartree
152	O15 Val(2p)	1.546239664	-0.414811616 Hartree
153	O15 Ryd(3p)	0.000562000	1.042406154 Hartree
154	O15 Val(2p)	1.546646365	-0.418608965 Hartree
155	O15 Ryd(3p)	0.000661363	1.054942076 Hartree
156	O15 Ryd(3d)	0.002076090	1.803098256 Hartree
157	O15 Ryd(3d)	0.002397624	1.836650608 Hartree
158	O15 Ryd(3d)	0.004408985	2.279463268 Hartree
159	O15 Ryd(3d)	0.002152414	1.843765145 Hartree
160	O15 Ryd(3d)	0.003903459	1.920112812 Hartree
161	O16 Cor(1s)	1.999997702	-19.348940089 Hartree
162	O16 Val(2s)	1.680332431	-0.908482560 Hartree
163	O16 Ryd(3s)	0.000950506	1.772680278 Hartree
164	O16 Ryd(4s)	0.000077340	3.572569969 Hartree
165	O16 Val(2p)	1.523135898	-0.466816115 Hartree
166	O16 Ryd(3p)	0.001155516	1.034432245 Hartree
167	O16 Val(2p)	1.744905616	-0.482522738 Hartree
168	O16 Ryd(3p)	0.001011848	0.970535548 Hartree
169	O16 Val(2p)	1.717143611	-0.483045383 Hartree
170	O16 Ryd(3p)	0.001209926	0.898786258 Hartree
171	O16 Ryd(3d)	0.002177965	2.027251922 Hartree
172	O16 Ryd(3d)	0.002042430	2.140357054 Hartree
173	O16 Ryd(3d)	0.002540022	1.807605701 Hartree
174	O16 Ryd(3d)	0.000811870	1.772763415 Hartree
175	O16 Ryd(3d)	0.002682136	1.856477984 Hartree
176	H17 Val(1s)	0.466633151	-0.000159762 Hartree
177	H17 Ryd(2s)	0.002026861	0.517861832 Hartree
178	Br18 Cor(1s)	2.000000000	-475.313293561 Hartree
179	Br18 Cor(2s)	1.999999846	-50.564112562 Hartree
180	Br18 Cor(3s)	1.999899585	-27.965453752 Hartree
181	Br18 Val(4s)	1.908385317	-0.898617346 Hartree
182	Br18 Ryd(5s)	0.001647295	0.381410080 Hartree
183	Br18 Ryd(6s)	0.000032969	3.929175266 Hartree
184	Br18 Ryd(8s)	0.000002897	47.851713461 Hartree
185	Br18 Ryd(7s)	0.000000327	31.098103032 Hartree
186	Br18 Cor(3p)	1.999999908	-22.894292678 Hartree
187	Br18 Cor(2p)	1.999992239	-40.365390628 Hartree
188	Br18 Val(4p)	1.829226267	-0.441278409 Hartree
189	Br18 Ryd(5p)	0.000813271	0.419582181 Hartree
190	Br18 Cor(3p)	1.999999701	-22.902969731 Hartree
191	Br18 Cor(2p)	1.999968743	-40.369106428 Hartree
192	Br18 Val(4p)	1.251109539	-0.409496677 Hartree
193	Br18 Ryd(5p)	0.001810461	0.458583895 Hartree
194	Br18 Cor(3p)	1.999999914	-22.894332974 Hartree
195	Br18 Cor(2p)	1.999995318	-40.365421166 Hartree
196	Br18 Val(4p)	1.811675134	-0.436652947 Hartree
197	Br18 Ryd(5p)	0.001062303	0.393829776 Hartree
198	Br18 Cor(3d)	1.999994036	-2.820723026 Hartree
199	Br18 Ryd(4d)	0.002521100	0.556970452 Hartree
200	Br18 Cor(3d)	1.999997979	-2.812941483 Hartree
201	Br18 Ryd(4d)	0.000478578	0.422144661 Hartree
202	Br18 Cor(3d)	1.999993999	-2.820756460 Hartree
203	Br18 Ryd(4d)	0.002441972	0.560011164 Hartree
204	Br18 Cor(3d)	1.999994053	-2.820727174 Hartree
205	Br18 Ryd(4d)	0.002328239	0.628628382 Hartree
206	Br18 Cor(3d)	1.999996639	-2.815555368 Hartree
207	Br18 Ryd(4d)	0.001090106	0.516922053 Hartree
208	H19 Val(1s)	0.691070738	-0.046727632 Hartree
209	H19 Ryd(2s)	0.001429713	0.474983965 Hartree
210	H20 Val(1s)	0.701314246	-0.057744302 Hartree
211	H20 Ryd(2s)	0.002257782	0.470994807 Hartree

Natural Hybrid Orbitals

Display Range		- / 211
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999995469	-10.445966987 Hartree
2	CR(1)C2 s(100.00%)	1.999996574	-10.401237526 Hartree
3	CR(1)C3 s(100.00%)	1.999996317	-10.393906469 Hartree
4	CR(1)C4 s(100.00%)	1.999996170	-10.372284203 Hartree
5	CR(1)C5 s(100.00%)	1.999996290	-10.394343412 Hartree
6	CR(1)C6 s(100.00%)	1.999996191	-10.374307597 Hartree
7	CR(1)C7 s(100.00%)	1.999996302	-10.393452202 Hartree
8	CR(1)C13 s(100.00%)	1.999993134	-10.436464126 Hartree
9	CR(1)C14 s(100.00%)	1.999996101	-10.485509926 Hartree
10	CR(1)O15 s(100.00%)	1.999997690	-19.297161446 Hartree
11	CR(1)O16 s(100.00%)	1.999997702	-19.348940089 Hartree
12	CR(1)Br18 s(100.00%)	2.000000000	-475.313293561 Hartree
13	CR(2)Br18 s(100.00%)	1.999999846	-50.564112562 Hartree
14	CR(3)Br18 s(100.00%)	1.999899585	-27.965453752 Hartree
15	CR(4)Br18 s(0.00%)p1.00(100.00%)	1.999999908	-22.894292678 Hartree
16	CR(5)Br18 s(0.00%)p1.00(100.00%)	1.999992239	-40.365390628 Hartree
17	CR(6)Br18 s(0.00%)p1.00(100.00%)	1.999999701	-22.902969731 Hartree
18	CR(7)Br18 s(0.00%)p1.00(100.00%)	1.999968743	-40.369106428 Hartree
19	CR(8)Br18 s(0.00%)p1.00(100.00%)	1.999999914	-22.894332974 Hartree
20	CR(9)Br18 s(0.00%)p1.00(100.00%)	1.999995318	-40.365421166 Hartree
21	CR(10)Br18 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999994036	-2.820723026 Hartree
22	CR(11)Br18 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997979	-2.812941483 Hartree
23	CR(12)Br18 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999993999	-2.820756460 Hartree
24	CR(13)Br18 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999994053	-2.820727174 Hartree
25	CR(14)Br18 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999996639	-2.815555368 Hartree
26	LP(1)O15 s(58.94%)p0.70(41.00%)d0.00(0.06%)	1.975051115	-0.700707071 Hartree
27	LP(2)O15 s(0.01%)p1.00(99.75%)d0.00(0.24%)	1.833119339	-0.412564191 Hartree
28	LP(1)O16 s(44.11%)p1.27(55.80%)d0.00(0.09%)	1.971714904	-0.676296047 Hartree
29	LP(2)O16 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.791724376	-0.477998057 Hartree
30	LP(1)Br18 s(88.55%)p0.13(11.45%)d0.00(0.00%)	1.996974882	-0.864652945 Hartree
31	LP(2)Br18 s(1.88%)p52.16(98.07%)d0.03(0.05%)	1.976665265	-0.455501318 Hartree
32	LP(3)Br18 s(1.27%)p77.68(98.67%)d0.05(0.06%)	1.878255616	-0.448844546 Hartree
33	BD(1)C1(C2) 1s(37.99%)p1.63(61.94%)d0.00(0.07%)	0.986487263	-0.209366294 Hartree
34	BD(1)C2(C1) 2s(34.06%)p1.93(65.89%)d0.00(0.06%)	1.014887184	-0.222273429 Hartree
35	BD(2)C1(C2) 1s(0.01%)p1.00(99.91%)d0.00(0.09%)	0.670038300	-0.318116151 Hartree
36	BD(2)C2(C1) 2s(0.01%)p1.00(99.98%)d0.00(0.01%)	1.034144126	-0.299760743 Hartree
37	BD(1)C1(C13) 1s(33.24%)p2.01(66.69%)d0.00(0.07%)	0.989211487	-0.271808222 Hartree
38	BD(1)C13(C1) 13s(29.51%)p2.39(70.41%)d0.00(0.08%)	1.007931704	-0.281795594 Hartree
39	BD(1)C1(H20) 1s(28.75%)p2.48(71.17%)d0.00(0.08%)	1.293635282	-0.341602691 Hartree
40	BD(1)H20(C1) 20s(100.00%)	0.701295890	-0.054873797 Hartree
41	BD(1)C2(C3) 2s(32.60%)p2.07(67.36%)d0.00(0.05%)	1.039443809	-0.233612482 Hartree
42	BD(1)C3(C2) 3s(33.48%)p1.98(66.45%)d0.00(0.07%)	0.957686328	-0.194274834 Hartree
43	BD(1)C2(C7) 2s(33.28%)p2.00(66.67%)d0.00(0.05%)	1.038970267	-0.234571161 Hartree
44	BD(1)C7(C2) 7s(33.42%)p1.99(66.51%)d0.00(0.07%)	0.963482422	-0.193769323 Hartree
45	BD(1)C3(C4) 3s(36.35%)p1.75(63.58%)d0.00(0.06%)	1.005590647	-0.183017803 Hartree
46	BD(1)C4(C3) 4s(35.15%)p1.84(64.78%)d0.00(0.07%)	0.989187753	-0.174117149 Hartree
47	BD(2)C3(C4) 3s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.855285266	-0.286483418 Hartree
48	BD(2)C4(C3) 4s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.967090582	-0.278308429 Hartree
49	BD(1)C3(H12) 3s(30.08%)p2.32(69.85%)d0.00(0.07%)	1.264585275	-0.306577716 Hartree
50	BD(1)H12(C3) 12s(100.00%)	0.728569173	-0.049698143 Hartree
51	BD(1)C4(C5) 4s(34.17%)p1.92(65.76%)d0.00(0.07%)	0.999370966	-0.190065098 Hartree
52	BD(1)C5(C4) 5s(35.23%)p1.84(64.70%)d0.00(0.07%)	0.997825803	-0.191339049 Hartree
53	BD(1)C4(H11) 4s(30.62%)p2.26(69.31%)d0.00(0.07%)	1.275625231	-0.294344725 Hartree
54	BD(1)H11(C4) 11s(100.00%)	0.717399526	-0.026280874 Hartree
55	BD(1)C5(C6) 5s(34.97%)p1.86(64.96%)d0.00(0.07%)	0.997215678	-0.194163683 Hartree
56	BD(1)C6(C5) 6s(34.06%)p1.93(65.87%)d0.00(0.07%)	1.000109864	-0.193873833 Hartree
57	BD(1)C5(H10) 5s(29.73%)p2.36(70.20%)d0.00(0.08%)	1.270835657	-0.299789577 Hartree
58	BD(1)H10(C5) 10s(100.00%)	0.722429473	-0.034875600 Hartree
59	BD(1)C6(C7) 6s(35.39%)p1.82(64.53%)d0.00(0.07%)	0.987246190	-0.173109645 Hartree
60	BD(1)C7(C6) 7s(36.48%)p1.74(63.45%)d0.00(0.06%)	1.007399558	-0.182225474 Hartree
61	BD(2)C6(C7) 6s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.961759441	-0.279429208 Hartree
62	BD(2)C7(C6) 7s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.880668585	-0.288361686 Hartree
63	BD(1)C6(H9) 6s(30.49%)p2.28(69.44%)d0.00(0.07%)	1.274204122	-0.295188989 Hartree
64	BD(1)H9(C6) 9s(100.00%)	0.718923568	-0.028679828 Hartree
65	BD(1)C7(H8) 7s(30.00%)p2.33(69.92%)d0.00(0.07%)	1.255191676	-0.306171289 Hartree
66	BD(1)H8(C7) 8s(100.00%)	0.738240573	-0.057855211 Hartree
67	BD(1)C13(C14) 13s(28.52%)p2.50(71.41%)d0.00(0.07%)	1.121656041	-0.324819590 Hartree
68	BD(1)C14(C13) 14s(35.48%)p1.82(64.44%)d0.00(0.08%)	0.944433261	-0.262411476 Hartree
69	BD(1)C13(Br18) 13s(13.07%)p6.64(86.81%)d0.01(0.11%)	0.972226563	-0.392933673 Hartree
70	BD(1)Br18(C13) 18s(8.39%)p10.86(91.10%)d0.06(0.51%)	0.959162772	-0.405921057 Hartree
71	BD(1)C13(H19) 13s(28.99%)p2.45(70.93%)d0.00(0.07%)	1.307532153	-0.351721777 Hartree
72	BD(1)H19(C13) 19s(100.00%)	0.691057603	-0.044126861 Hartree
73	BD(1)C14(O15) 14s(34.71%)p1.88(65.13%)d0.00(0.16%)	0.700311035	-0.074162381 Hartree
74	BD(1)O15(C14) 15s(40.79%)p1.44(58.85%)d0.01(0.36%)	1.320866446	-0.548814383 Hartree
75	BD(2)C14(O15) 14s(0.24%)p99.99(99.50%)d1.10(0.26%)	0.792569198	-0.285302883 Hartree
76	BD(2)O15(C14) 15s(0.24%)p99.99(99.44%)d1.32(0.32%)	1.423172996	-0.397266332 Hartree
77	BD(1)C14(O16) 14s(29.40%)p2.39(70.38%)d0.01(0.22%)	0.701568481	-0.177037686 Hartree
78	BD(1)O16(C14) 16s(34.50%)p1.89(65.33%)d0.00(0.17%)	1.385420267	-0.598811377 Hartree
79	BD(1)O16(H17) 16s(21.34%)p3.68(78.45%)d0.01(0.21%)	1.528412278	-0.588540103 Hartree
80	BD(1)H17(O16) 17s(100.00%)	0.466599397	0.005546577 Hartree
81	RY(1)C1 s(3.88%)p23.38(90.63%)d1.42(5.49%)	0.804948928	-0.281384745 Hartree
82	RY(2)C1 s(1.99%)p48.44(96.34%)d0.84(1.67%)	0.005845625	0.944252609 Hartree
83	RY(3)C1 s(2.78%)p34.21(95.20%)d0.72(2.01%)	0.003656887	0.587157031 Hartree
84	RY(4)C1 s(22.45%)p0.07(1.66%)d3.38(75.89%)	0.003477125	0.600361211 Hartree
85	RY(5)C1 s(65.21%)p0.08(5.20%)d0.45(29.59%)	0.000922493	1.621599550 Hartree
86	RY(6)C1 s(1.42%)p1.13(1.61%)d68.39(96.98%)	0.000655097	1.116808833 Hartree
87	RY(7)C1 s(31.07%)p0.05(1.48%)d2.17(67.45%)	0.000182059	1.923629707 Hartree
88	RY(8)C1 s(19.36%)p0.16(3.10%)d4.01(77.54%)	0.000063961	2.430977635 Hartree
89	RY(9)C1 s(49.93%)p0.03(1.51%)d0.97(48.56%)	0.000039782	2.042938251 Hartree
90	RY(10)C1 s(1.93%)p1.84(3.55%)d48.88(94.51%)	0.000016861	3.213171298 Hartree
91	RY(1)C2 s(0.28%)p99.99(94.85%)d17.53(4.87%)	0.000007012	1.926764177 Hartree
92	RY(2)C2 s(2.05%)p44.79(92.01%)d2.89(5.94%)	0.005820719	1.055697611 Hartree
93	RY(3)C2 s(0.03%)p5.87(0.19%)d99.99(99.78%)	0.004628377	1.098645887 Hartree
94	RY(4)C2 s(23.99%)p3.07(73.60%)d0.10(2.42%)	0.000642048	1.709177907 Hartree
95	RY(5)C2 s(46.30%)p0.33(15.20%)d0.83(38.50%)	0.000464892	0.621001752 Hartree
96	RY(6)C2 s(12.51%)p0.98(12.23%)d6.02(75.26%)	0.000310948	1.234090061 Hartree
97	RY(7)C2 s(48.28%)p0.09(4.29%)d0.98(47.43%)	0.000247648	1.524709280 Hartree
98	RY(8)C2 s(31.23%)p0.13(3.97%)d2.07(64.80%)	0.000162039	2.530573604 Hartree
99	RY(9)C2 s(33.01%)p0.11(3.59%)d1.92(63.40%)	0.000081823	2.749168837 Hartree
100	RY(10)C2 s(2.38%)p0.07(0.18%)d40.86(97.44%)	0.000018675	2.803901061 Hartree
101	RY(1)C3 s(0.25%)p99.99(92.81%)d27.66(6.94%)	0.000003565	2.134170107 Hartree
102	RY(2)C3 s(1.28%)p74.65(95.38%)d2.62(3.34%)	0.004795093	1.082749968 Hartree
103	RY(3)C3 s(0.01%)p99.99(31.79%)d99.99(68.19%)	0.002258982	0.658890753 Hartree
104	RY(4)C3 s(0.03%)p99.99(57.41%)d99.99(42.56%)	0.000771051	1.333611025 Hartree
105	RY(5)C3 s(84.69%)p0.03(2.88%)d0.15(12.43%)	0.000273220	0.948227364 Hartree
106	RY(6)C3 s(19.97%)p0.10(1.90%)d3.91(78.13%)	0.000175041	0.998081921 Hartree
107	RY(7)C3 s(73.15%)p0.03(2.23%)d0.34(24.62%)	0.000080121	2.206631292 Hartree
108	RY(8)C3 s(18.42%)p0.26(4.71%)d4.17(76.87%)	0.000030974	3.406614498 Hartree
109	RY(9)C3 s(0.92%)p8.21(7.52%)d99.93(91.56%)	0.000006757	2.412441348 Hartree
110	RY(10)C3 s(1.38%)p2.57(3.55%)d69.00(95.08%)	0.000003775	1.712328666 Hartree
111	RY(1)C4 s(0.03%)p99.99(92.86%)d99.99(7.11%)	0.000000712	1.969239363 Hartree
112	RY(2)C4 s(0.16%)p99.99(98.93%)d5.85(0.91%)	0.004878814	1.090925059 Hartree
113	RY(3)C4 s(0.21%)p0.16(0.03%)d99.99(99.76%)	0.002530005	0.549382285 Hartree
114	RY(4)C4 s(0.00%)p1.00(89.77%)d0.11(10.23%)	0.000331708	1.758703521 Hartree
115	RY(5)C4 s(57.46%)p0.00(0.20%)d0.74(42.34%)	0.000290241	0.540917584 Hartree
116	RY(6)C4 s(41.25%)p0.02(0.99%)d1.40(57.76%)	0.000155994	1.447550077 Hartree
117	RY(7)C4 s(97.22%)p0.00(0.10%)d0.03(2.68%)	0.000094630	1.648771192 Hartree
118	RY(8)C4 s(1.50%)p4.34(6.50%)d61.37(92.00%)	0.000044620	3.955736837 Hartree
119	RY(9)C4 s(0.05%)p99.99(10.21%)d99.99(89.74%)	0.000003309	1.984624833 Hartree
120	RY(10)C4 s(2.19%)p0.28(0.61%)d44.47(97.20%)	0.000000395	1.537513003 Hartree
121	RY(1)C5 s(0.38%)p99.99(91.79%)d20.77(7.83%)	0.000000841	2.160899281 Hartree
122	RY(2)C5 s(0.00%)p1.00(98.74%)d0.01(1.26%)	0.004765564	1.106162106 Hartree
123	RY(3)C5 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.002053586	0.565526184 Hartree
124	RY(4)C5 s(0.00%)p1.00(84.89%)d0.18(15.11%)	0.000560761	1.748732432 Hartree
125	RY(5)C5 s(0.21%)p6.24(1.33%)d99.99(98.45%)	0.000178379	0.586142950 Hartree
126	RY(6)C5 s(95.13%)p0.00(0.08%)d0.05(4.78%)	0.000137629	2.140402307 Hartree
127	RY(7)C5 s(95.77%)p0.00(0.38%)d0.04(3.85%)	0.000103813	1.052268958 Hartree
128	RY(8)C5 s(2.18%)p3.23(7.04%)d41.64(90.78%)	0.000029961	3.742734432 Hartree
129	RY(9)C5 s(2.83%)p2.94(8.33%)d31.38(88.84%)	0.000003204	1.971337410 Hartree
130	RY(10)C5 s(3.56%)p2.10(7.48%)d25.00(88.96%)	0.000000206	1.790596816 Hartree
131	RY(1)C6 s(0.04%)p99.99(93.05%)d99.99(6.91%)	0.000000129	1.866191434 Hartree
132	RY(2)C6 s(0.27%)p99.99(98.80%)d3.43(0.93%)	0.004980078	1.086252346 Hartree
133	RY(3)C6 s(0.01%)p1.00(0.50%)d99.99(99.50%)	0.002562875	0.553706120 Hartree
134	RY(4)C6 s(0.01%)p99.99(89.81%)d99.99(10.18%)	0.000353606	1.752064003 Hartree
135	RY(5)C6 s(73.65%)p0.00(0.09%)d0.36(26.26%)	0.000298177	0.542781912 Hartree
136	RY(6)C6 s(25.28%)p0.05(1.23%)d2.91(73.50%)	0.000186734	1.225369443 Hartree
137	RY(7)C6 s(96.53%)p0.00(0.13%)d0.03(3.35%)	0.000098764	1.825113474 Hartree
138	RY(8)C6 s(1.71%)p3.83(6.55%)d53.58(91.74%)	0.000043523	3.980408456 Hartree
139	RY(9)C6 s(0.42%)p19.37(8.16%)d99.99(91.41%)	0.000003493	2.000256702 Hartree
140	RY(10)C6 s(2.14%)p0.89(1.89%)d44.86(95.97%)	0.000001100	1.644142669 Hartree
141	RY(1)C7 s(0.20%)p99.99(92.00%)d39.03(7.80%)	0.000000551	2.048999012 Hartree
142	RY(2)C7 s(1.40%)p68.29(95.90%)d1.92(2.69%)	0.004284735	1.090963512 Hartree
143	RY(3)C7 s(0.02%)p99.99(44.04%)d99.99(55.94%)	0.002277215	0.657325312 Hartree
144	RY(4)C7 s(0.11%)p99.99(47.84%)d99.99(52.05%)	0.000748178	1.169029996 Hartree
145	RY(5)C7 s(91.58%)p0.03(2.44%)d0.07(5.98%)	0.000310392	1.090919949 Hartree
146	RY(6)C7 s(14.91%)p0.13(1.95%)d5.57(83.14%)	0.000171441	0.919539222 Hartree
147	RY(7)C7 s(64.62%)p0.05(3.10%)d0.50(32.29%)	0.000083457	2.278594741 Hartree
148	RY(8)C7 s(25.56%)p0.19(4.88%)d2.72(69.55%)	0.000034312	3.260845747 Hartree
149	RY(9)C7 s(0.18%)p43.31(7.99%)d99.99(91.82%)	0.000012199	2.562565363 Hartree
150	RY(10)C7 s(1.50%)p0.02(0.03%)d65.68(98.47%)	0.000009710	1.593467701 Hartree
151	RY(1)H8 s(100.00%)	0.000000774	2.143138904 Hartree
152	RY(1)H9 s(100.00%)	0.000878673	0.466259970 Hartree
153	RY(1)H10 s(100.00%)	0.000606011	0.422256279 Hartree
154	RY(1)H11 s(100.00%)	0.000610579	0.420498231 Hartree
155	RY(1)H12 s(100.00%)	0.000600950	0.424018294 Hartree
156	RY(1)C13 s(0.02%)p99.99(94.22%)d99.99(5.76%)	0.000817184	0.428012877 Hartree
157	RY(2)C13 s(0.02%)p99.99(93.15%)d99.99(6.83%)	0.005845512	0.585784357 Hartree
158	RY(3)C13 s(1.40%)p55.64(78.16%)d14.54(20.43%)	0.005343830	0.697522898 Hartree
159	RY(4)C13 s(12.53%)p0.24(3.02%)d6.74(84.45%)	0.001621487	0.907202709 Hartree
160	RY(5)C13 s(45.24%)p0.06(2.94%)d1.15(51.82%)	0.000720305	1.670183606 Hartree
161	RY(6)C13 s(12.31%)p1.52(18.65%)d5.61(69.04%)	0.000603248	1.453091678 Hartree
162	RY(7)C13 s(1.52%)p3.67(5.58%)d61.09(92.90%)	0.000284498	1.463574634 Hartree
163	RY(8)C13 s(21.47%)p0.05(1.14%)d3.60(77.39%)	0.000214651	1.943013939 Hartree
164	RY(9)C13 s(26.67%)p0.09(2.52%)d2.65(70.80%)	0.000201215	1.870674034 Hartree
165	RY(10)C13 s(78.70%)p0.01(1.05%)d0.26(20.25%)	0.000047133	2.307339601 Hartree
166	RY(1)C14 s(5.61%)p16.69(93.60%)d0.14(0.79%)	0.000013074	3.630736949 Hartree
167	RY(2)C14 s(3.34%)p14.51(48.43%)d14.45(48.23%)	0.022792962	0.618451520 Hartree
168	RY(3)C14 s(0.01%)p16.97(0.22%)d99.99(99.77%)	0.008761095	1.426154832 Hartree
169	RY(4)C14 s(37.54%)p0.61(23.00%)d1.05(39.45%)	0.003954801	1.976498293 Hartree
170	RY(5)C14 s(0.43%)p99.99(86.84%)d29.89(12.73%)	0.002677985	1.664222160 Hartree
171	RY(6)C14 s(0.26%)p39.19(10.24%)d99.99(89.49%)	0.002539005	0.668307852 Hartree
172	RY(7)C14 s(69.76%)p0.26(18.08%)d0.17(12.16%)	0.001247990	2.067565802 Hartree
173	RY(8)C14 s(78.09%)p0.20(15.81%)d0.08(6.11%)	0.000617690	1.149946557 Hartree
174	RY(9)C14 s(4.83%)p0.68(3.28%)d19.04(91.89%)	0.000271379	3.227046798 Hartree
175	RY(10)C14 s(0.31%)p3.38(1.03%)d99.99(98.66%)	0.000175628	1.765464461 Hartree
176	RY(1)O15 s(0.52%)p99.99(98.84%)d1.23(0.64%)	0.000004890	2.057150159 Hartree
177	RY(2)O15 s(1.10%)p87.39(95.82%)d2.81(3.08%)	0.001857170	1.072399332 Hartree
178	RY(3)O15 s(83.18%)p0.04(3.24%)d0.16(13.58%)	0.000571144	0.927716386 Hartree
179	RY(4)O15 s(10.30%)p7.67(78.92%)d1.05(10.78%)	0.000178476	1.918984507 Hartree
180	RY(5)O15 s(71.41%)p0.19(13.81%)d0.21(14.77%)	0.000117883	1.684217257 Hartree
181	RY(6)O15 s(17.58%)p0.09(1.50%)d4.60(80.93%)	0.000058772	2.306538482 Hartree
182	RY(7)O15 s(2.60%)p0.20(0.52%)d37.32(96.89%)	0.000024193	1.985542277 Hartree
183	RY(8)O15 s(0.18%)p14.79(2.65%)d99.99(97.17%)	0.000010734	1.844802079 Hartree
184	RY(9)O15 s(12.13%)p0.37(4.47%)d6.87(83.40%)	0.000005040	1.897233286 Hartree
185	RY(10)O15 s(1.03%)p1.15(1.19%)d94.55(97.78%)	0.000002255	2.669111962 Hartree
186	RY(1)O16 s(37.08%)p1.56(57.97%)d0.13(4.95%)	0.000000471	1.756427578 Hartree
187	RY(2)O16 s(0.14%)p99.99(94.78%)d35.51(5.08%)	0.001362338	1.284609283 Hartree
188	RY(3)O16 s(48.14%)p0.88(42.45%)d0.20(9.41%)	0.000808998	0.828073087 Hartree
189	RY(4)O16 s(17.15%)p3.94(67.50%)d0.90(15.35%)	0.000604551	1.652466461 Hartree
190	RY(5)O16 s(16.53%)p1.27(20.93%)d3.78(62.54%)	0.000062203	1.190491063 Hartree
191	RY(6)O16 s(1.75%)p1.46(2.54%)d54.78(95.71%)	0.000035474	2.124541269 Hartree
192	RY(7)O16 s(62.91%)p0.05(2.98%)d0.54(34.11%)	0.000015374	1.771027200 Hartree
193	RY(8)O16 s(0.41%)p15.76(6.53%)d99.99(93.06%)	0.000006752	2.969318095 Hartree
194	RY(9)O16 s(1.79%)p2.10(3.74%)d52.85(94.47%)	0.000005167	1.825837554 Hartree
195	RY(10)O16 s(14.15%)p0.08(1.13%)d5.99(84.72%)	0.000003662	1.824161227 Hartree
196	RY(1)H17 s(100.00%)	0.000000773	2.383713922 Hartree
197	RY(1)Br18 s(5.11%)p6.13(31.31%)d12.45(63.58%)	0.002060616	0.512155493 Hartree
198	RY(2)Br18 s(1.98%)p21.95(43.47%)d27.55(54.55%)	0.001539282	0.420638388 Hartree
199	RY(3)Br18 s(31.32%)p1.55(48.55%)d0.64(20.14%)	0.001067825	0.432661970 Hartree
200	RY(4)Br18 s(5.64%)p4.39(24.75%)d12.35(69.61%)	0.000495239	0.416417819 Hartree
201	RY(5)Br18 s(16.08%)p2.95(47.51%)d2.26(36.40%)	0.000180567	0.541285366 Hartree
202	RY(6)Br18 s(9.05%)p2.13(19.30%)d7.91(71.64%)	0.000088687	0.645754623 Hartree
203	RY(7)Br18 s(4.25%)p8.52(36.15%)d14.04(59.61%)	0.000071010	0.523428041 Hartree
204	RY(8)Br18 s(28.70%)p0.29(8.41%)d2.19(62.89%)	0.000052015	0.820148809 Hartree
205	RY(9)Br18 s(84.80%)p0.05(4.53%)d0.13(10.67%)	0.000036647	1.442765763 Hartree
206	RY(10)Br18 s(14.48%)p2.48(35.88%)d3.43(49.64%)	0.000022516	3.822996502 Hartree
207	RY(11)Br18 s(98.63%)p0.01(0.80%)d0.01(0.58%)	0.000011959	0.608257574 Hartree
208	RY(12)Br18 s(99.88%)p0.00(0.05%)d0.00(0.07%)	0.000001300	44.366273556 Hartree
209	RY(1)H19 s(100.00%)	0.000000196	33.165320479 Hartree
210	RY(1)H20 s(100.00%)	0.001442849	0.472383193 Hartree
211		0.002276138	0.468124302 Hartree

Natural Bond Orbitals

Display Range		- / 211
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999995469	-10.445966987 Hartree
2	CR(1)C2	2	1.999996574	-10.401237526 Hartree
3	CR(1)C3	3	1.999996317	-10.393906469 Hartree
4	CR(1)C4	4	1.999996170	-10.372284203 Hartree
5	CR(1)C5	5	1.999996290	-10.394343412 Hartree
6	CR(1)C6	6	1.999996191	-10.374307597 Hartree
7	CR(1)C7	7	1.999996302	-10.393452202 Hartree
8	CR(1)C13	8	1.999993134	-10.436464126 Hartree
9	CR(1)C14	9	1.999996101	-10.485509926 Hartree
10	CR(1)O15	10	1.999997690	-19.297161446 Hartree
11	CR(1)O16	11	1.999997702	-19.348940089 Hartree
12	CR(1)Br18	12	2.000000000	-475.313293561 Hartree
13	CR(2)Br18	13	1.999999846	-50.564112562 Hartree
14	CR(3)Br18	14	1.999899585	-27.965453752 Hartree
15	CR(4)Br18	15	1.999999908	-22.894292678 Hartree
16	CR(5)Br18	16	1.999992239	-40.365390628 Hartree
17	CR(6)Br18	17	1.999999701	-22.902969731 Hartree
18	CR(7)Br18	18	1.999968743	-40.369106428 Hartree
19	CR(8)Br18	19	1.999999914	-22.894332974 Hartree
20	CR(9)Br18	20	1.999995318	-40.365421166 Hartree
21	CR(10)Br18	21	1.999994036	-2.820723026 Hartree
22	CR(11)Br18	22	1.999997979	-2.812941483 Hartree
23	CR(12)Br18	23	1.999993999	-2.820756460 Hartree
24	CR(13)Br18	24	1.999994053	-2.820727174 Hartree
25	CR(14)Br18	25	1.999996639	-2.815555368 Hartree
26	LP(1)O15	26	1.975051115	-0.700707071 Hartree
27	LP(2)O15	27	1.833119339	-0.412564191 Hartree
28	LP(1)O16	28	1.971714904	-0.676296047 Hartree
29	LP(2)O16	29	1.791724376	-0.477998057 Hartree
30	LP(1)Br18	30	1.996974882	-0.864652945 Hartree
31	LP(2)Br18	31	1.976665265	-0.455501318 Hartree
32	LP(3)Br18	32	1.878255616	-0.448844546 Hartree
33	BD(1)C1-C2	33, 34	1.982315656	-0.813269793 Hartree
34	BD(2)C1-C2	35, 36	1.537227424	-0.445446172 Hartree
35	BD(1)C1-C13	37, 38	1.982020483	-0.791054010 Hartree
36	BD(1)C1-H20	39, 40	1.979610554	-0.689545867 Hartree
37	BD(1)C2-C3	41, 42	1.975218436	-0.763641695 Hartree
38	BD(1)C2-C7	43, 44	1.976704001	-0.767242146 Hartree
39	BD(1)C3-C4	45, 46	1.983278417	-0.778283651 Hartree
40	BD(2)C3-C4	47, 48	1.631081275	-0.427306791 Hartree
41	BD(1)C3-H12	49, 50	1.982503624	-0.667828220 Hartree
42	BD(1)C4-C5	51, 52	1.983555977	-0.768387271 Hartree
43	BD(1)C4-H11	53, 54	1.981546300	-0.652027679 Hartree
44	BD(1)C5-C6	55, 56	1.983484042	-0.766913063 Hartree
45	BD(1)C5-H10	57, 58	1.983347135	-0.660491013 Hartree
46	BD(1)C6-C7	59, 60	1.983079400	-0.779789742 Hartree
47	BD(2)C6-C7	61, 62	1.659544418	-0.430227374 Hartree
48	BD(1)C6-H9	63, 64	1.981825981	-0.653441293 Hartree
49	BD(1)C7-H8	65, 66	1.982044175	-0.672259255 Hartree
50	BD(1)C13-C14	67, 68	1.975986611	-0.763471840 Hartree
51	BD(1)C13-Br18	69, 70	1.897197386	-0.659773945 Hartree
52	BD(1)C13-H19	71, 72	1.980237939	-0.696630638 Hartree
53	BD(1)C14-O15	73, 74	1.997348336	-1.077633523 Hartree
54	BD(2)C14-O15	75, 76	1.983115498	-0.540882942 Hartree
55	BD(1)C14-O16	77, 78	1.996098855	-1.001866149 Hartree
56	BD(1)O16-H17	79, 80	1.983829290	-0.845242192 Hartree
57	LV(1)C5	79, 80	0.804948928	-0.281384745 Hartree
58	BD*(1)C1-C2		0.019058791	0.381630070 Hartree
59	BD*(2)C1-C2		0.166955001	-0.172430722 Hartree
60	BD*(1)C1-C13		0.015122709	0.237450194 Hartree
61	BD*(1)C1-H20		0.015320618	0.293069379 Hartree
62	BD*(1)C2-C3		0.021911701	0.335754378 Hartree
63	BD*(1)C2-C7		0.025748688	0.338901663 Hartree
64	BD*(1)C3-C4		0.011499983	0.421148700 Hartree
65	BD*(2)C3-C4		0.191294574	-0.137485056 Hartree
66	BD*(1)C3-H12		0.010650824	0.311552361 Hartree
67	BD*(1)C4-C5		0.013640792	0.386983123 Hartree
68	BD*(1)C4-H11		0.011478457	0.331402080 Hartree
69	BD*(1)C5-C6		0.013841501	0.378875547 Hartree
70	BD*(1)C5-H10		0.009917995	0.325825836 Hartree
71	BD*(1)C6-C7		0.011566348	0.424454623 Hartree
72	BD*(2)C6-C7		0.182883609	-0.137563520 Hartree
73	BD*(1)C6-H9		0.011301708	0.329572477 Hartree
74	BD*(1)C7-H8		0.011388074	0.308232755 Hartree
75	BD*(1)C13-C14		0.090102691	0.176240773 Hartree
76	BD*(1)C13-Br18		0.034191949	-0.139080785 Hartree
77	BD*(1)C13-H19		0.018351817	0.300782001 Hartree
78	BD*(1)C14-O15		0.023829146	0.454656759 Hartree
79	BD*(2)C14-O15		0.232626697	-0.141686273 Hartree
80	BD*(1)C14-O16		0.090889892	0.226017087 Hartree
81	BD*(1)O16-H17		0.011182384	0.262248666 Hartree
82	RY(1)C1	81	0.005845625	0.944252609 Hartree
83	RY(2)C1	82	0.003656887	0.587157031 Hartree
84	RY(3)C1	83	0.003477125	0.600361211 Hartree
85	RY(4)C1	84	0.000922493	1.621599550 Hartree
86	RY(5)C1	85	0.000655097	1.116808833 Hartree
87	RY(6)C1	86	0.000182059	1.923629707 Hartree
88	RY(7)C1	87	0.000063961	2.430977635 Hartree
89	RY(8)C1	88	0.000039782	2.042938251 Hartree
90	RY(9)C1	89	0.000016861	3.213171298 Hartree
91	RY(10)C1	90	0.000007012	1.926764177 Hartree
92	RY(1)C2	91	0.005820719	1.055697611 Hartree
93	RY(2)C2	92	0.004628377	1.098645887 Hartree
94	RY(3)C2	93	0.000642048	1.709177907 Hartree
95	RY(4)C2	94	0.000464892	0.621001752 Hartree
96	RY(5)C2	95	0.000310948	1.234090061 Hartree
97	RY(6)C2	96	0.000247648	1.524709280 Hartree
98	RY(7)C2	97	0.000162039	2.530573604 Hartree
99	RY(8)C2	98	0.000081823	2.749168837 Hartree
100	RY(9)C2	99	0.000018675	2.803901061 Hartree
101	RY(10)C2	100	0.000003565	2.134170107 Hartree
102	RY(1)C3	101	0.004795093	1.082749968 Hartree
103	RY(2)C3	102	0.002258982	0.658890753 Hartree
104	RY(3)C3	103	0.000771051	1.333611025 Hartree
105	RY(4)C3	104	0.000273220	0.948227364 Hartree
106	RY(5)C3	105	0.000175041	0.998081921 Hartree
107	RY(6)C3	106	0.000080121	2.206631292 Hartree
108	RY(7)C3	107	0.000030974	3.406614498 Hartree
109	RY(8)C3	108	0.000006757	2.412441348 Hartree
110	RY(9)C3	109	0.000003775	1.712328666 Hartree
111	RY(10)C3	110	0.000000712	1.969239363 Hartree
112	RY(1)C4	111	0.004878814	1.090925059 Hartree
113	RY(2)C4	112	0.002530005	0.549382285 Hartree
114	RY(3)C4	113	0.000331708	1.758703521 Hartree
115	RY(4)C4	114	0.000290241	0.540917584 Hartree
116	RY(5)C4	115	0.000155994	1.447550077 Hartree
117	RY(6)C4	116	0.000094630	1.648771192 Hartree
118	RY(7)C4	117	0.000044620	3.955736837 Hartree
119	RY(8)C4	118	0.000003309	1.984624833 Hartree
120	RY(9)C4	119	0.000000395	1.537513003 Hartree
121	RY(10)C4	120	0.000000841	2.160899281 Hartree
122	RY(1)C5	121	0.004765564	1.106162106 Hartree
123	RY(2)C5	122	0.002053586	0.565526184 Hartree
124	RY(3)C5	123	0.000560761	1.748732432 Hartree
125	RY(4)C5	124	0.000178379	0.586142950 Hartree
126	RY(5)C5	125	0.000137629	2.140402307 Hartree
127	RY(6)C5	126	0.000103813	1.052268958 Hartree
128	RY(7)C5	127	0.000029961	3.742734432 Hartree
129	RY(8)C5	128	0.000003204	1.971337410 Hartree
130	RY(9)C5	129	0.000000206	1.790596816 Hartree
131	RY(10)C5	130	0.000000129	1.866191434 Hartree
132	RY(1)C6	131	0.004980078	1.086252346 Hartree
133	RY(2)C6	132	0.002562875	0.553706120 Hartree
134	RY(3)C6	133	0.000353606	1.752064003 Hartree
135	RY(4)C6	134	0.000298177	0.542781912 Hartree
136	RY(5)C6	135	0.000186734	1.225369443 Hartree
137	RY(6)C6	136	0.000098764	1.825113474 Hartree
138	RY(7)C6	137	0.000043523	3.980408456 Hartree
139	RY(8)C6	138	0.000003493	2.000256702 Hartree
140	RY(9)C6	139	0.000001100	1.644142669 Hartree
141	RY(10)C6	140	0.000000551	2.048999012 Hartree
142	RY(1)C7	141	0.004284735	1.090963512 Hartree
143	RY(2)C7	142	0.002277215	0.657325312 Hartree
144	RY(3)C7	143	0.000748178	1.169029996 Hartree
145	RY(4)C7	144	0.000310392	1.090919949 Hartree
146	RY(5)C7	145	0.000171441	0.919539222 Hartree
147	RY(6)C7	146	0.000083457	2.278594741 Hartree
148	RY(7)C7	147	0.000034312	3.260845747 Hartree
149	RY(8)C7	148	0.000012199	2.562565363 Hartree
150	RY(9)C7	149	0.000009710	1.593467701 Hartree
151	RY(10)C7	150	0.000000774	2.143138904 Hartree
152	RY(1)H8	151	0.000878673	0.466259970 Hartree
153	RY(1)H9	152	0.000606011	0.422256279 Hartree
154	RY(1)H10	153	0.000610579	0.420498231 Hartree
155	RY(1)H11	154	0.000600950	0.424018294 Hartree
156	RY(1)H12	155	0.000817184	0.428012877 Hartree
157	RY(1)C13	156	0.005845512	0.585784357 Hartree
158	RY(2)C13	157	0.005343830	0.697522898 Hartree
159	RY(3)C13	158	0.001621487	0.907202709 Hartree
160	RY(4)C13	159	0.000720305	1.670183606 Hartree
161	RY(5)C13	160	0.000603248	1.453091678 Hartree
162	RY(6)C13	161	0.000284498	1.463574634 Hartree
163	RY(7)C13	162	0.000214651	1.943013939 Hartree
164	RY(8)C13	163	0.000201215	1.870674034 Hartree
165	RY(9)C13	164	0.000047133	2.307339601 Hartree
166	RY(10)C13	165	0.000013074	3.630736949 Hartree
167	RY(1)C14	166	0.022792962	0.618451520 Hartree
168	RY(2)C14	167	0.008761095	1.426154832 Hartree
169	RY(3)C14	168	0.003954801	1.976498293 Hartree
170	RY(4)C14	169	0.002677985	1.664222160 Hartree
171	RY(5)C14	170	0.002539005	0.668307852 Hartree
172	RY(6)C14	171	0.001247990	2.067565802 Hartree
173	RY(7)C14	172	0.000617690	1.149946557 Hartree
174	RY(8)C14	173	0.000271379	3.227046798 Hartree
175	RY(9)C14	174	0.000175628	1.765464461 Hartree
176	RY(10)C14	175	0.000004890	2.057150159 Hartree
177	RY(1)O15	176	0.001857170	1.072399332 Hartree
178	RY(2)O15	177	0.000571144	0.927716386 Hartree
179	RY(3)O15	178	0.000178476	1.918984507 Hartree
180	RY(4)O15	179	0.000117883	1.684217257 Hartree
181	RY(5)O15	180	0.000058772	2.306538482 Hartree
182	RY(6)O15	181	0.000024193	1.985542277 Hartree
183	RY(7)O15	182	0.000010734	1.844802079 Hartree
184	RY(8)O15	183	0.000005040	1.897233286 Hartree
185	RY(9)O15	184	0.000002255	2.669111962 Hartree
186	RY(10)O15	185	0.000000471	1.756427578 Hartree
187	RY(1)O16	186	0.001362338	1.284609283 Hartree
188	RY(2)O16	187	0.000808998	0.828073087 Hartree
189	RY(3)O16	188	0.000604551	1.652466461 Hartree
190	RY(4)O16	189	0.000062203	1.190491063 Hartree
191	RY(5)O16	190	0.000035474	2.124541269 Hartree
192	RY(6)O16	191	0.000015374	1.771027200 Hartree
193	RY(7)O16	192	0.000006752	2.969318095 Hartree
194	RY(8)O16	193	0.000005167	1.825837554 Hartree
195	RY(9)O16	194	0.000003662	1.824161227 Hartree
196	RY(10)O16	195	0.000000773	2.383713922 Hartree
197	RY(1)H17	196	0.002060616	0.512155493 Hartree
198	RY(1)Br18	197	0.001539282	0.420638388 Hartree
199	RY(2)Br18	198	0.001067825	0.432661970 Hartree
200	RY(3)Br18	199	0.000495239	0.416417819 Hartree
201	RY(4)Br18	200	0.000180567	0.541285366 Hartree
202	RY(5)Br18	201	0.000088687	0.645754623 Hartree
203	RY(6)Br18	202	0.000071010	0.523428041 Hartree
204	RY(7)Br18	203	0.000052015	0.820148809 Hartree
205	RY(8)Br18	204	0.000036647	1.442765763 Hartree
206	RY(9)Br18	205	0.000022516	3.822996502 Hartree
207	RY(10)Br18	206	0.000011959	0.608257574 Hartree
208	RY(11)Br18	207	0.000001300	44.366273556 Hartree
209	RY(12)Br18	208	0.000000196	33.165320479 Hartree
210	RY(1)H19	209	0.001442849	0.472383193 Hartree
211	RY(1)H20	210	0.002276138	0.468124302 Hartree

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The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft

WebMO Job Summary

475497: C9H8O2Br S,S bromonium of trans-cinnamic acid, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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