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	-3069.65140971 Hartree
Dipole Moment	6.1741 Debye
Server	batch (293385)
CPU time	113.8 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.1877102	0.03961774782
b	0.3728020	0.01243533618
c	0.3307446	0.01103245232

Partial Charges

Atom	Symbol	Charge
1	C	-0.083368
2	C	-0.308496
3	H	0.251937
4	C	0.639326
5	O	-0.410203
6	O	-0.540565
7	H	0.452399
8	Br	0.084891
9	C	0.176250
10	C	-0.124469
11	C	-0.120406
12	C	-0.079159
13	C	-0.121312
14	C	-0.126355
15	H	0.211465
16	H	0.212317
17	H	0.219231
18	H	0.210395
19	H	0.195290
20	H	0.260830

Molecular Orbitals

Display Range		- / 211
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-483.08383 Hartree
2	-	2	-62.04532 Hartree
3	-	2	-56.56665 Hartree
4	-	2	-56.56216 Hartree
5	-	2	-56.56168 Hartree
6	-	2	-19.34909 Hartree
7	-	2	-19.29736 Hartree
8	-	2	-10.48561 Hartree
9	-	2	-10.44603 Hartree
10	-	2	-10.43664 Hartree
11	-	2	-10.40118 Hartree
12	-	2	-10.39424 Hartree
13	-	2	-10.39382 Hartree
14	-	2	-10.39337 Hartree
15	-	2	-10.37423 Hartree
16	-	2	-10.37221 Hartree
17	-	2	-8.75602 Hartree
18	-	2	-6.71121 Hartree
19	-	2	-6.69704 Hartree
20	-	2	-6.69533 Hartree
21	-	2	-2.82649 Hartree
22	-	2	-2.82302 Hartree
23	-	2	-2.82164 Hartree
24	-	2	-2.81034 Hartree
25	-	2	-2.81029 Hartree
26	-	2	-1.26203 Hartree
27	-	2	-1.17639 Hartree
28	-	2	-1.05886 Hartree
29	-	2	-1.01902 Hartree
30	-	2	-0.95671 Hartree
31	-	2	-0.93696 Hartree
32	-	2	-0.89109 Hartree
33	-	2	-0.85130 Hartree
34	-	2	-0.79670 Hartree
35	-	2	-0.78404 Hartree
36	-	2	-0.74015 Hartree
37	-	2	-0.71045 Hartree
38	-	2	-0.67622 Hartree
39	-	2	-0.65238 Hartree
40	-	2	-0.64286 Hartree
41	-	2	-0.62906 Hartree
42	-	2	-0.62115 Hartree
43	-	2	-0.60852 Hartree
44	-	2	-0.60506 Hartree
45	-	2	-0.58401 Hartree
46	-	2	-0.56936 Hartree
47	-	2	-0.54777 Hartree
48	-	2	-0.54287 Hartree
49	-	2	-0.53739 Hartree
50	-	2	-0.52369 Hartree
51	-	2	-0.47668 Hartree
52	-	2	-0.47017 Hartree
53	-	2	-0.45388 Hartree
54	-	2	-0.44055 Hartree
55	-	2	-0.43943 Hartree
56	-	2	-0.42844 Hartree
57	-	0	-0.30582 Hartree
58	-	0	-0.20608 Hartree
59	-	0	-0.18099 Hartree
60	-	0	-0.15390 Hartree
61	-	0	-0.11026 Hartree
62	-	0	-0.06416 Hartree
63	-	0	-0.06043 Hartree
64	-	0	-0.05130 Hartree
65	-	0	-0.02484 Hartree
66	-	0	-0.01817 Hartree
67	-	0	-0.00228 Hartree
68	-	0	0.00758 Hartree
69	-	0	0.02991 Hartree
70	-	0	0.03874 Hartree
71	-	0	0.04883 Hartree
72	-	0	0.07321 Hartree
73	-	0	0.09065 Hartree
74	-	0	0.12476 Hartree
75	-	0	0.12899 Hartree
76	-	0	0.13275 Hartree
77	-	0	0.14919 Hartree
78	-	0	0.17602 Hartree
79	-	0	0.21104 Hartree
80	-	0	0.23732 Hartree
81	-	0	0.26545 Hartree
82	-	0	0.26908 Hartree
83	-	0	0.28146 Hartree
84	-	0	0.29672 Hartree
85	-	0	0.31388 Hartree
86	-	0	0.32150 Hartree
87	-	0	0.32934 Hartree
88	-	0	0.33749 Hartree
89	-	0	0.34854 Hartree
90	-	0	0.35730 Hartree
91	-	0	0.36238 Hartree
92	-	0	0.37498 Hartree
93	-	0	0.38260 Hartree
94	-	0	0.40552 Hartree
95	-	0	0.41276 Hartree
96	-	0	0.41936 Hartree
97	-	0	0.43160 Hartree
98	-	0	0.43381 Hartree
99	-	0	0.44214 Hartree
100	-	0	0.45213 Hartree
101	-	0	0.45900 Hartree
102	-	0	0.48677 Hartree
103	-	0	0.49470 Hartree
104	-	0	0.51307 Hartree
105	-	0	0.53152 Hartree
106	-	0	0.58691 Hartree
107	-	0	0.59215 Hartree
108	-	0	0.60408 Hartree
109	-	0	0.61174 Hartree
110	-	0	0.63920 Hartree
111	-	0	0.65998 Hartree
112	-	0	0.66579 Hartree
113	-	0	0.67082 Hartree
114	-	0	0.69594 Hartree
115	-	0	0.70078 Hartree
116	-	0	0.70589 Hartree
117	-	0	0.73608 Hartree
118	-	0	0.74723 Hartree
119	-	0	0.75361 Hartree
120	-	0	0.76755 Hartree
121	-	0	0.77906 Hartree
122	-	0	0.79808 Hartree
123	-	0	0.82684 Hartree
124	-	0	0.83820 Hartree
125	-	0	0.84942 Hartree
126	-	0	0.88218 Hartree
127	-	0	0.90231 Hartree
128	-	0	0.92696 Hartree
129	-	0	0.94012 Hartree
130	-	0	0.95965 Hartree
131	-	0	0.97466 Hartree
132	-	0	1.00658 Hartree
133	-	0	1.04479 Hartree
134	-	0	1.06259 Hartree
135	-	0	1.09295 Hartree
136	-	0	1.12884 Hartree
137	-	0	1.15436 Hartree
138	-	0	1.20084 Hartree
139	-	0	1.24400 Hartree
140	-	0	1.24667 Hartree
141	-	0	1.25415 Hartree
142	-	0	1.26755 Hartree
143	-	0	1.28882 Hartree
144	-	0	1.30610 Hartree
145	-	0	1.31276 Hartree
146	-	0	1.32305 Hartree
147	-	0	1.36409 Hartree
148	-	0	1.39962 Hartree
149	-	0	1.45499 Hartree
150	-	0	1.48162 Hartree
151	-	0	1.54846 Hartree
152	-	0	1.56931 Hartree
153	-	0	1.60718 Hartree
154	-	0	1.61359 Hartree
155	-	0	1.62876 Hartree
156	-	0	1.63781 Hartree
157	-	0	1.67615 Hartree
158	-	0	1.69520 Hartree
159	-	0	1.71017 Hartree
160	-	0	1.72898 Hartree
161	-	0	1.74224 Hartree
162	-	0	1.74964 Hartree
163	-	0	1.77638 Hartree
164	-	0	1.78076 Hartree
165	-	0	1.80666 Hartree
166	-	0	1.85031 Hartree
167	-	0	1.87774 Hartree
168	-	0	1.90415 Hartree
169	-	0	1.91413 Hartree
170	-	0	1.94427 Hartree
171	-	0	1.97371 Hartree
172	-	0	1.97791 Hartree
173	-	0	1.99876 Hartree
174	-	0	2.04722 Hartree
175	-	0	2.08531 Hartree
176	-	0	2.10952 Hartree
177	-	0	2.13004 Hartree
178	-	0	2.19576 Hartree
179	-	0	2.25661 Hartree
180	-	0	2.28602 Hartree
181	-	0	2.29012 Hartree
182	-	0	2.32432 Hartree
183	-	0	2.36752 Hartree
184	-	0	2.41334 Hartree
185	-	0	2.44261 Hartree
186	-	0	2.45028 Hartree
187	-	0	2.51605 Hartree
188	-	0	2.53417 Hartree
189	-	0	2.56027 Hartree
190	-	0	2.56601 Hartree
191	-	0	2.62096 Hartree
192	-	0	2.64705 Hartree
193	-	0	2.73614 Hartree
194	-	0	2.74857 Hartree
195	-	0	2.83809 Hartree
196	-	0	2.91280 Hartree
197	-	0	3.01467 Hartree
198	-	0	3.21046 Hartree
199	-	0	3.72926 Hartree
200	-	0	3.88875 Hartree
201	-	0	3.91712 Hartree
202	-	0	3.93522 Hartree
203	-	0	3.96767 Hartree
204	-	0	4.05597 Hartree
205	-	0	4.13362 Hartree
206	-	0	4.13798 Hartree
207	-	0	4.23013 Hartree
208	-	0	4.34722 Hartree
209	-	0	4.52531 Hartree
210	-	0	8.46446 Hartree
211	-	0	73.10644 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.04519
2	C	-0.42364
3	H	0.30749
4	C	0.81799
5	O	-0.55492
6	O	-0.68014
7	H	0.53135
8	Br	0.18600
9	C	-0.13985
10	C	-0.11478
11	C	-0.23182
12	C	-0.07885
13	C	-0.23956
14	C	-0.09169
15	H	0.27057
16	H	0.28197
17	H	0.27693
18	H	0.28044
19	H	0.26078
20	H	0.29654

Natural Atomic Orbitals

Display Range		- / 211
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999995461	-10.445996246 Hartree
2	C1 Val(2s)	1.001189837	-0.344659886 Hartree
3	C1 Ryd(3s)	0.001601988	0.871565230 Hartree
4	C1 Ryd(4s)	0.000083124	4.067119795 Hartree
5	C1 Val(2p)	1.040993984	-0.217184925 Hartree
6	C1 Ryd(3p)	0.003749673	0.623449041 Hartree
7	C1 Val(2p)	0.747847546	-0.312709788 Hartree
8	C1 Ryd(3p)	0.003990431	0.530945184 Hartree
9	C1 Val(2p)	1.146356194	-0.285444077 Hartree
10	C1 Ryd(3p)	0.004780854	0.788715816 Hartree
11	C1 Ryd(3d)	0.000881304	1.796773614 Hartree
12	C1 Ryd(3d)	0.001080098	2.063970198 Hartree
13	C1 Ryd(3d)	0.000588679	1.740645297 Hartree
14	C1 Ryd(3d)	0.000737061	2.097541217 Hartree
15	C1 Ryd(3d)	0.000934509	1.845891694 Hartree
16	C2 Cor(1s)	1.999993134	-10.436590788 Hartree
17	C2 Val(2s)	1.091563529	-0.423728465 Hartree
18	C2 Ryd(3s)	0.002056394	1.187299594 Hartree
19	C2 Ryd(4s)	0.000026538	4.116720181 Hartree
20	C2 Val(2p)	1.080362985	-0.298937511 Hartree
21	C2 Ryd(3p)	0.005679348	0.570400116 Hartree
22	C2 Val(2p)	1.002516274	-0.339011488 Hartree
23	C2 Ryd(3p)	0.002356570	0.512292551 Hartree
24	C2 Val(2p)	1.227325607	-0.306406874 Hartree
25	C2 Ryd(3p)	0.005900096	0.720054167 Hartree
26	C2 Ryd(3d)	0.001248766	1.945747977 Hartree
27	C2 Ryd(3d)	0.001033270	1.964617912 Hartree
28	C2 Ryd(3d)	0.001222597	1.746375698 Hartree
29	C2 Ryd(3d)	0.000911098	1.815077433 Hartree
30	C2 Ryd(3d)	0.001441921	1.965224423 Hartree
31	H3 Val(1s)	0.691086672	-0.046681087 Hartree
32	H3 Ryd(2s)	0.001426425	0.475099251 Hartree
33	C4 Cor(1s)	1.999996101	-10.485576574 Hartree
34	C4 Val(2s)	0.757858526	-0.265777956 Hartree
35	C4 Ryd(3s)	0.003993825	1.247034961 Hartree
36	C4 Ryd(4s)	0.000501246	3.195482021 Hartree
37	C4 Val(2p)	0.822682077	-0.210995608 Hartree
38	C4 Ryd(3p)	0.005603163	0.543085995 Hartree
39	C4 Val(2p)	0.816008169	-0.204360616 Hartree
40	C4 Ryd(3p)	0.010673248	0.512712597 Hartree
41	C4 Val(2p)	0.737011684	-0.161005437 Hartree
42	C4 Ryd(3p)	0.016034530	0.554945248 Hartree
43	C4 Ryd(3d)	0.002473153	2.109867811 Hartree
44	C4 Ryd(3d)	0.002893241	2.202629846 Hartree
45	C4 Ryd(3d)	0.001450502	2.223008954 Hartree
46	C4 Ryd(3d)	0.001452014	1.952085885 Hartree
47	C4 Ryd(3d)	0.003376540	2.123059776 Hartree
48	O5 Cor(1s)	1.999997689	-19.297216537 Hartree
49	O5 Val(2s)	1.705572984	-0.820581056 Hartree
50	O5 Ryd(3s)	0.000455023	1.819072339 Hartree
51	O5 Ryd(4s)	0.000066638	3.463929942 Hartree
52	O5 Val(2p)	1.738168560	-0.407002049 Hartree
53	O5 Ryd(3p)	0.001691499	1.002377452 Hartree
54	O5 Val(2p)	1.544763786	-0.414497286 Hartree
55	O5 Ryd(3p)	0.000566108	1.039889693 Hartree
56	O5 Val(2p)	1.548043774	-0.418990589 Hartree
57	O5 Ryd(3p)	0.000657867	1.057135846 Hartree
58	O5 Ryd(3d)	0.002035227	1.800785069 Hartree
59	O5 Ryd(3d)	0.002438328	1.838518342 Hartree
60	O5 Ryd(3d)	0.004407245	2.278177421 Hartree
61	O5 Ryd(3d)	0.002113524	1.838632283 Hartree
62	O5 Ryd(3d)	0.003946076	1.926817527 Hartree
63	O6 Cor(1s)	1.999997702	-19.349037451 Hartree
64	O6 Val(2s)	1.680360003	-0.908581943 Hartree
65	O6 Ryd(3s)	0.000949466	1.772334721 Hartree
66	O6 Ryd(4s)	0.000077317	3.572503777 Hartree
67	O6 Val(2p)	1.523511325	-0.466933698 Hartree
68	O6 Ryd(3p)	0.001153796	1.034663733 Hartree
69	O6 Val(2p)	1.745046351	-0.482454496 Hartree
70	O6 Ryd(3p)	0.001008562	0.968645174 Hartree
71	O6 Val(2p)	1.716568794	-0.483258704 Hartree
72	O6 Ryd(3p)	0.001215737	0.900002787 Hartree
73	O6 Ryd(3d)	0.002158744	2.024788404 Hartree
74	O6 Ryd(3d)	0.002064563	2.142221887 Hartree
75	O6 Ryd(3d)	0.002552305	1.808307767 Hartree
76	O6 Ryd(3d)	0.000790398	1.770446121 Hartree
77	O6 Ryd(3d)	0.002686386	1.858091843 Hartree
78	H7 Val(1s)	0.466621228	-0.000244288 Hartree
79	H7 Ryd(2s)	0.002027549	0.517824167 Hartree
80	Br8 Cor(2s)	1.999999847	-50.569884034 Hartree
81	Br8 Cor(1s)	2.000000000	-475.314537301 Hartree
82	Br8 Cor(3s)	1.999899773	-27.959088987 Hartree
83	Br8 Val(4s)	1.908530806	-0.898882038 Hartree
84	Br8 Ryd(5s)	0.001639688	0.381310845 Hartree
85	Br8 Ryd(6s)	0.000033045	3.913341731 Hartree
86	Br8 Ryd(7s)	0.000002911	47.893876729 Hartree
87	Br8 Ryd(8s)	0.000000326	31.067230259 Hartree
88	Br8 Cor(2p)	1.999999909	-22.894168148 Hartree
89	Br8 Cor(3p)	1.999992311	-40.365892255 Hartree
90	Br8 Val(4p)	1.831859772	-0.441597981 Hartree
91	Br8 Ryd(5p)	0.000808671	0.419346531 Hartree
92	Br8 Cor(2p)	1.999999700	-22.902960608 Hartree
93	Br8 Cor(3p)	1.999968655	-40.369657772 Hartree
94	Br8 Val(4p)	1.246141158	-0.409451761 Hartree
95	Br8 Ryd(5p)	0.001812898	0.458945278 Hartree
96	Br8 Cor(2p)	1.999999915	-22.894223163 Hartree
97	Br8 Cor(3p)	1.999995345	-40.365929185 Hartree
98	Br8 Val(4p)	1.813420070	-0.436945779 Hartree
99	Br8 Ryd(5p)	0.001058023	0.393773273 Hartree
100	Br8 Cor(3d)	1.999994081	-2.820965846 Hartree
101	Br8 Ryd(4d)	0.002511084	0.556877959 Hartree
102	Br8 Cor(3d)	1.999998003	-2.813088203 Hartree
103	Br8 Ryd(4d)	0.000466110	0.420846794 Hartree
104	Br8 Cor(3d)	1.999994024	-2.821021131 Hartree
105	Br8 Ryd(4d)	0.002436014	0.560089143 Hartree
106	Br8 Cor(3d)	1.999993984	-2.820971791 Hartree
107	Br8 Ryd(4d)	0.002350623	0.630090618 Hartree
108	Br8 Cor(3d)	1.999996629	-2.815746046 Hartree
109	Br8 Ryd(4d)	0.001093132	0.516634325 Hartree
110	C9 Cor(1s)	1.999996572	-10.401143990 Hartree
111	C9 Val(2s)	0.893726449	-0.260402665 Hartree
112	C9 Ryd(3s)	0.000501871	0.835701155 Hartree
113	C9 Ryd(4s)	0.000095010	4.076149206 Hartree
114	C9 Val(2p)	1.089700589	-0.217677852 Hartree
115	C9 Ryd(3p)	0.005000806	0.963274491 Hartree
116	C9 Val(2p)	1.046358234	-0.288152843 Hartree
117	C9 Ryd(3p)	0.001009888	0.575739783 Hartree
118	C9 Val(2p)	1.095973213	-0.230004935 Hartree
119	C9 Ryd(3p)	0.004351843	0.884511315 Hartree
120	C9 Ryd(3d)	0.000395795	1.828949076 Hartree
121	C9 Ryd(3d)	0.000717462	2.212044929 Hartree
122	C9 Ryd(3d)	0.000627446	1.916005973 Hartree
123	C9 Ryd(3d)	0.000633307	2.129259846 Hartree
124	C9 Ryd(3d)	0.000757305	2.047412261 Hartree
125	C10 Cor(1s)	1.999996302	-10.393346388 Hartree
126	C10 Val(2s)	0.974351027	-0.285108445 Hartree
127	C10 Ryd(3s)	0.000525041	1.042458223 Hartree
128	C10 Ryd(4s)	0.000057131	3.891445907 Hartree
129	C10 Val(2p)	1.132667694	-0.208829187 Hartree
130	C10 Ryd(3p)	0.003918879	0.759059714 Hartree
131	C10 Val(2p)	0.911773711	-0.275355557 Hartree
132	C10 Ryd(3p)	0.000968978	0.496896547 Hartree
133	C10 Val(2p)	1.083333624	-0.217930311 Hartree
134	C10 Ryd(3p)	0.003664049	0.751206575 Hartree
135	C10 Ryd(3d)	0.000633416	1.777603943 Hartree
136	C10 Ryd(3d)	0.001028198	2.100849677 Hartree
137	C10 Ryd(3d)	0.000523008	1.878128019 Hartree
138	C10 Ryd(3d)	0.000700873	2.090219040 Hartree
139	C10 Ryd(3d)	0.000639676	1.996969671 Hartree
140	C11 Cor(1s)	1.999996191	-10.374205316 Hartree
141	C11 Val(2s)	0.983974246	-0.281032287 Hartree
142	C11 Ryd(3s)	0.000656938	1.068920249 Hartree
143	C11 Ryd(4s)	0.000045892	3.846078805 Hartree
144	C11 Val(2p)	1.067708638	-0.179711444 Hartree
145	C11 Ryd(3p)	0.004490482	0.576718416 Hartree
146	C11 Val(2p)	0.999089565	-0.271129539 Hartree
147	C11 Ryd(3p)	0.001178979	0.527421009 Hartree
148	C11 Val(2p)	1.166294140	-0.228444143 Hartree
149	C11 Ryd(3p)	0.004908836	0.840968840 Hartree
150	C11 Ryd(3d)	0.000472634	1.818211753 Hartree
151	C11 Ryd(3d)	0.000852228	2.125417968 Hartree
152	C11 Ryd(3d)	0.000684998	1.820699716 Hartree
153	C11 Ryd(3d)	0.000663796	2.117220919 Hartree
154	C11 Ryd(3d)	0.000807270	1.937607246 Hartree
155	C12 Cor(1s)	1.999996290	-10.394207137 Hartree
156	C12 Val(2s)	1.000831906	-0.299691051 Hartree
157	C12 Ryd(3s)	0.000431943	1.052447048 Hartree
158	C12 Ryd(4s)	0.000049208	3.857011437 Hartree
159	C12 Val(2p)	1.206477121	-0.226455488 Hartree
160	C12 Ryd(3p)	0.005448674	0.933324701 Hartree
161	C12 Val(2p)	0.842885516	-0.266799835 Hartree
162	C12 Ryd(3p)	0.000729753	0.472700326 Hartree
163	C12 Val(2p)	1.015155911	-0.191113802 Hartree
164	C12 Ryd(3p)	0.003109217	0.538782043 Hartree
165	C12 Ryd(3d)	0.000512918	1.687449684 Hartree
166	C12 Ryd(3d)	0.000834340	2.098090864 Hartree
167	C12 Ryd(3d)	0.000616551	1.948618109 Hartree
168	C12 Ryd(3d)	0.000972643	1.950668346 Hartree
169	C12 Ryd(3d)	0.000798514	2.050028134 Hartree
170	C13 Cor(1s)	1.999996170	-10.372192280 Hartree
171	C13 Val(2s)	0.984146436	-0.279299839 Hartree
172	C13 Ryd(3s)	0.000623248	1.093619299 Hartree
173	C13 Ryd(4s)	0.000045656	3.824082388 Hartree
174	C13 Val(2p)	1.128662336	-0.194977645 Hartree
175	C13 Ryd(3p)	0.004923059	0.716036068 Hartree
176	C13 Val(2p)	0.988252386	-0.266200181 Hartree
177	C13 Ryd(3p)	0.001021293	0.491972118 Hartree
178	C13 Val(2p)	1.123877729	-0.215085937 Hartree
179	C13 Ryd(3p)	0.004530792	0.738594551 Hartree
180	C13 Ryd(3d)	0.000513201	1.778059847 Hartree
181	C13 Ryd(3d)	0.000907741	2.098343488 Hartree
182	C13 Ryd(3d)	0.000588077	1.879230682 Hartree
183	C13 Ryd(3d)	0.000742168	2.084490413 Hartree
184	C13 Ryd(3d)	0.000726513	1.990659574 Hartree
185	C14 Cor(1s)	1.999996317	-10.393791740 Hartree
186	C14 Val(2s)	0.980742040	-0.288516469 Hartree
187	C14 Ryd(3s)	0.000559094	1.023704275 Hartree
188	C14 Ryd(4s)	0.000058413	3.908036573 Hartree
189	C14 Val(2p)	1.065634163	-0.187059693 Hartree
190	C14 Ryd(3p)	0.003743794	0.634917094 Hartree
191	C14 Val(2p)	0.905470660	-0.279258407 Hartree
192	C14 Ryd(3p)	0.001105945	0.520247647 Hartree
193	C14 Val(2p)	1.126622230	-0.232618864 Hartree
194	C14 Ryd(3p)	0.004179210	0.839469136 Hartree
195	C14 Ryd(3d)	0.000669772	1.802059775 Hartree
196	C14 Ryd(3d)	0.000943164	2.114344896 Hartree
197	C14 Ryd(3d)	0.000618997	1.815848934 Hartree
198	C14 Ryd(3d)	0.000617460	2.133822720 Hartree
199	C14 Ryd(3d)	0.000728910	1.954915254 Hartree
200	H15 Val(1s)	0.728613506	-0.050705106 Hartree
201	H15 Ryd(2s)	0.000814461	0.429084488 Hartree
202	H16 Val(1s)	0.717435617	-0.027198216 Hartree
203	H16 Ryd(2s)	0.000598593	0.425067833 Hartree
204	H17 Val(1s)	0.722461035	-0.035767588 Hartree
205	H17 Ryd(2s)	0.000608364	0.421558512 Hartree
206	H18 Val(1s)	0.718960825	-0.029591566 Hartree
207	H18 Ryd(2s)	0.000603884	0.423293795 Hartree
208	H19 Val(1s)	0.738342216	-0.058764116 Hartree
209	H19 Ryd(2s)	0.000874374	0.467354219 Hartree
210	H20 Val(1s)	0.701196439	-0.057645746 Hartree
211	H20 Ryd(2s)	0.002259931	0.470945610 Hartree

Natural Hybrid Orbitals

Display Range		- / 211
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999995461	-10.445996246 Hartree
2	CR(1)C2 s(100.00%)	1.999993134	-10.436590788 Hartree
3	CR(1)C4 s(100.00%)	1.999996101	-10.485576574 Hartree
4	CR(1)O5 s(100.00%)	1.999997689	-19.297216537 Hartree
5	CR(1)O6 s(100.00%)	1.999997702	-19.349037451 Hartree
6	CR(1)Br8 s(100.00%)	1.999999847	-50.569884034 Hartree
7	CR(2)Br8 s(100.00%)	2.000000000	-475.314537301 Hartree
8	CR(3)Br8 s(100.00%)	1.999899773	-27.959088987 Hartree
9	CR(4)Br8 s(0.00%)p1.00(100.00%)	1.999999909	-22.894168148 Hartree
10	CR(5)Br8 s(0.00%)p1.00(100.00%)	1.999992311	-40.365892255 Hartree
11	CR(6)Br8 s(0.00%)p1.00(100.00%)	1.999999700	-22.902960608 Hartree
12	CR(7)Br8 s(0.00%)p1.00(100.00%)	1.999968655	-40.369657772 Hartree
13	CR(8)Br8 s(0.00%)p1.00(100.00%)	1.999999915	-22.894223163 Hartree
14	CR(9)Br8 s(0.00%)p1.00(100.00%)	1.999995345	-40.365929185 Hartree
15	CR(10)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999994081	-2.820965846 Hartree
16	CR(11)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998003	-2.813088203 Hartree
17	CR(12)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999994024	-2.821021131 Hartree
18	CR(13)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999993984	-2.820971791 Hartree
19	CR(14)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999996629	-2.815746046 Hartree
20	CR(1)C9 s(100.00%)	1.999996572	-10.401143990 Hartree
21	CR(1)C10 s(100.00%)	1.999996302	-10.393346388 Hartree
22	CR(1)C11 s(100.00%)	1.999996191	-10.374205316 Hartree
23	CR(1)C12 s(100.00%)	1.999996290	-10.394207137 Hartree
24	CR(1)C13 s(100.00%)	1.999996170	-10.372192280 Hartree
25	CR(1)C14 s(100.00%)	1.999996317	-10.393791740 Hartree
26	LP(1)O5 s(58.94%)p0.70(41.00%)d0.00(0.06%)	1.975063682	-0.700734417 Hartree
27	LP(2)O5 s(0.01%)p1.00(99.75%)d0.00(0.24%)	1.833049757	-0.412598636 Hartree
28	LP(1)O6 s(44.10%)p1.27(55.80%)d0.00(0.09%)	1.971730591	-0.676388242 Hartree
29	LP(2)O6 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.791615165	-0.478079203 Hartree
30	LP(1)Br8 s(88.57%)p0.13(11.43%)d0.00(0.00%)	1.996979856	-0.864969451 Hartree
31	LP(2)Br8 s(1.89%)p51.91(98.06%)d0.02(0.05%)	1.976721591	-0.455722194 Hartree
32	LP(3)Br8 s(1.25%)p78.88(98.68%)d0.05(0.06%)	1.877651810	-0.448924509 Hartree
33	BD(1)C1(C2) 1s(33.24%)p2.01(66.69%)d0.00(0.07%)	0.989241770	-0.271914062 Hartree
34	BD(1)C2(C1) 2s(29.50%)p2.39(70.42%)d0.00(0.08%)	1.007888718	-0.281878469 Hartree
35	BD(1)C1(C9) 1s(37.99%)p1.63(61.94%)d0.00(0.07%)	0.986618757	-0.209477096 Hartree
36	BD(1)C9(C1) 9s(34.05%)p1.94(65.89%)d0.00(0.06%)	1.014763444	-0.222227589 Hartree
37	BD(2)C1(C9) 1s(0.01%)p1.00(99.91%)d0.00(0.09%)	0.670303605	-0.318221511 Hartree
38	BD(2)C9(C1) 9s(0.00%)p1.00(99.98%)d0.00(0.01%)	1.034291357	-0.299686591 Hartree
39	BD(1)C1(H20) 1s(28.75%)p2.48(71.17%)d0.00(0.08%)	1.293787777	-0.341672049 Hartree
40	BD(1)H20(C1) 20s(100.00%)	0.701178024	-0.054770155 Hartree
41	BD(1)C2(H3) 2s(29.01%)p2.44(70.91%)d0.00(0.07%)	1.307561113	-0.351783924 Hartree
42	BD(1)H3(C2) 3s(100.00%)	0.691073581	-0.044084998 Hartree
43	BD(1)C2(C4) 2s(28.53%)p2.50(71.40%)d0.00(0.07%)	1.121702295	-0.324937383 Hartree
44	BD(1)C4(C2) 4s(35.48%)p1.82(64.44%)d0.00(0.08%)	0.944455279	-0.262515330 Hartree
45	BD(1)C2(Br8) 2s(13.05%)p6.65(86.84%)d0.01(0.11%)	0.971610469	-0.392934356 Hartree
46	BD(1)Br8(C2) 8s(8.38%)p10.87(91.11%)d0.06(0.51%)	0.959247952	-0.406160466 Hartree
47	BD(1)C4(O5) 4s(34.72%)p1.88(65.12%)d0.00(0.16%)	0.700313512	-0.074169202 Hartree
48	BD(1)O5(C4) 5s(40.79%)p1.44(58.85%)d0.01(0.36%)	1.320828356	-0.548864187 Hartree
49	BD(2)C4(O5) 4s(0.23%)p99.99(99.51%)d1.13(0.26%)	0.792633611	-0.285392465 Hartree
50	BD(2)O5(C4) 5s(0.24%)p99.99(99.45%)d1.35(0.32%)	1.423157903	-0.397283809 Hartree
51	BD(1)C4(O6) 4s(29.40%)p2.39(70.38%)d0.01(0.22%)	0.701563688	-0.177102444 Hartree
52	BD(1)O6(C4) 6s(34.50%)p1.89(65.33%)d0.00(0.17%)	1.385449101	-0.598892493 Hartree
53	BD(1)O6(H7) 6s(21.34%)p3.68(78.45%)d0.01(0.21%)	1.528443799	-0.588645733 Hartree
54	BD(1)H7(O6) 7s(100.00%)	0.466587452	0.005463872 Hartree
55	BD(1)C9(C10) 9s(33.28%)p2.00(66.67%)d0.00(0.05%)	1.038945202	-0.234435903 Hartree
56	BD(1)C10(C9) 10s(33.42%)p1.99(66.51%)d0.00(0.07%)	0.963495050	-0.193660856 Hartree
57	BD(1)C9(C14) 9s(32.60%)p2.07(67.35%)d0.00(0.05%)	1.039462214	-0.233488963 Hartree
58	BD(1)C14(C9) 14s(33.48%)p1.98(66.45%)d0.00(0.07%)	0.957679543	-0.194125577 Hartree
59	BD(1)C10(C11) 10s(36.48%)p1.74(63.45%)d0.00(0.06%)	1.007415850	-0.182141257 Hartree
60	BD(1)C11(C10) 11s(35.39%)p1.82(64.54%)d0.00(0.07%)	0.987226004	-0.173006928 Hartree
61	BD(2)C10(C11) 10s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.880841752	-0.288279263 Hartree
62	BD(2)C11(C10) 11s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.961788745	-0.279331354 Hartree
63	BD(1)C10(H19) 10s(30.00%)p2.33(69.93%)d0.00(0.07%)	1.255098412	-0.306057941 Hartree
64	BD(1)H19(C10) 19s(100.00%)	0.738340023	-0.057827281 Hartree
65	BD(1)C11(C12) 11s(34.06%)p1.93(65.87%)d0.00(0.07%)	1.000114687	-0.193749979 Hartree
66	BD(1)C12(C11) 12s(34.97%)p1.86(64.96%)d0.00(0.07%)	0.997208811	-0.194029319 Hartree
67	BD(1)C11(H18) 11s(30.49%)p2.28(69.44%)d0.00(0.07%)	1.274169345	-0.295090641 Hartree
68	BD(1)H18(C11) 18s(100.00%)	0.718958543	-0.028624579 Hartree
69	BD(1)C12(C13) 12s(35.23%)p1.84(64.70%)d0.00(0.07%)	0.997821278	-0.191214050 Hartree
70	BD(1)C13(C12) 13s(34.17%)p1.92(65.76%)d0.00(0.07%)	0.999373284	-0.189948516 Hartree
71	BD(1)C12(H17) 12s(29.73%)p2.36(70.20%)d0.00(0.08%)	1.270807622	-0.299673445 Hartree
72	BD(1)H17(C12) 17s(100.00%)	0.722458725	-0.034794879 Hartree
73	BD(1)C13(C14) 13s(35.15%)p1.84(64.78%)d0.00(0.07%)	0.989177679	-0.174042542 Hartree
74	BD(1)C14(C13) 14s(36.35%)p1.75(63.58%)d0.00(0.06%)	1.005599749	-0.182950194 Hartree
75	BD(2)C13(C14) 13s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.967085713	-0.278215840 Hartree
76	BD(2)C14(C13) 14s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.855473239	-0.286390162 Hartree
77	BD(1)C13(H16) 13s(30.62%)p2.26(69.31%)d0.00(0.07%)	1.275593517	-0.294244492 Hartree
78	BD(1)H16(C13) 16s(100.00%)	0.717433255	-0.026213281 Hartree
79	BD(1)C14(H15) 14s(30.08%)p2.32(69.85%)d0.00(0.07%)	1.264544772	-0.306477809 Hartree
80	BD(1)H15(C14) 15s(100.00%)	0.728610727	-0.049655387 Hartree
81	RY(1)C1 s(3.90%)p23.20(90.59%)d1.41(5.50%)	0.805182634	-0.281278528 Hartree
82	RY(2)C1 s(1.92%)p50.30(96.41%)d0.87(1.67%)	0.005839342	0.944473159 Hartree
83	RY(3)C1 s(2.87%)p33.20(95.14%)d0.70(2.00%)	0.003671251	0.590703270 Hartree
84	RY(4)C1 s(21.61%)p0.07(1.59%)d3.55(76.80%)	0.003462870	0.596955330 Hartree
85	RY(5)C1 s(65.97%)p0.08(5.32%)d0.44(28.70%)	0.000924368	1.627493018 Hartree
86	RY(6)C1 s(1.45%)p1.11(1.61%)d66.89(96.95%)	0.000656127	1.110587112 Hartree
87	RY(7)C1 s(30.85%)p0.05(1.50%)d2.19(67.65%)	0.000181620	1.924551038 Hartree
88	RY(8)C1 s(19.50%)p0.16(3.06%)d3.97(77.44%)	0.000064043	2.426471391 Hartree
89	RY(9)C1 s(50.01%)p0.03(1.51%)d0.97(48.47%)	0.000039755	2.045329162 Hartree
90	RY(10)C1 s(1.94%)p1.84(3.57%)d48.80(94.49%)	0.000016899	3.214411401 Hartree
91	RY(1)C2 s(0.03%)p99.99(94.25%)d99.99(5.73%)	0.000007100	1.926928248 Hartree
92	RY(2)C2 s(0.02%)p99.99(93.16%)d99.99(6.82%)	0.005834169	0.586051374 Hartree
93	RY(3)C2 s(1.39%)p56.39(78.12%)d14.80(20.50%)	0.005339919	0.697480004 Hartree
94	RY(4)C2 s(12.75%)p0.24(3.00%)d6.61(84.26%)	0.001624992	0.906798188 Hartree
95	RY(5)C2 s(45.29%)p0.06(2.90%)d1.14(51.81%)	0.000721071	1.668978642 Hartree
96	RY(6)C2 s(12.38%)p1.52(18.81%)d5.56(68.82%)	0.000601262	1.451381774 Hartree
97	RY(7)C2 s(1.76%)p3.05(5.37%)d52.77(92.87%)	0.000284725	1.464218372 Hartree
98	RY(8)C2 s(20.93%)p0.06(1.27%)d3.72(77.79%)	0.000215138	1.944770477 Hartree
99	RY(9)C2 s(26.83%)p0.09(2.51%)d2.63(70.65%)	0.000201340	1.869557459 Hartree
100	RY(10)C2 s(78.53%)p0.01(1.05%)d0.26(20.42%)	0.000046745	2.311488838 Hartree
101	RY(1)H3 s(100.00%)	0.000013040	3.626534718 Hartree
102	RY(1)C4 s(5.61%)p16.69(93.60%)d0.14(0.79%)	0.001439516	0.472503162 Hartree
103	RY(2)C4 s(3.33%)p14.53(48.44%)d14.46(48.22%)	0.022802144	0.618628722 Hartree
104	RY(3)C4 s(0.01%)p15.12(0.22%)d99.99(99.76%)	0.008761836	1.426030609 Hartree
105	RY(4)C4 s(37.44%)p0.58(21.89%)d1.09(40.67%)	0.003954214	1.976583185 Hartree
106	RY(5)C4 s(0.44%)p99.99(87.98%)d26.62(11.58%)	0.002674316	1.692978127 Hartree
107	RY(6)C4 s(0.25%)p40.46(10.31%)d99.99(89.43%)	0.002533882	0.640231134 Hartree
108	RY(7)C4 s(69.80%)p0.26(18.01%)d0.17(12.18%)	0.001247667	2.066386232 Hartree
109	RY(8)C4 s(78.15%)p0.20(15.74%)d0.08(6.11%)	0.000619638	1.148924468 Hartree
110	RY(9)C4 s(4.83%)p0.69(3.32%)d19.03(91.85%)	0.000271754	3.229167379 Hartree
111	RY(10)C4 s(0.30%)p3.37(1.02%)d99.99(98.68%)	0.000175498	1.765484503 Hartree
112	RY(1)O5 s(0.51%)p99.99(98.85%)d1.25(0.64%)	0.000004877	2.056538558 Hartree
113	RY(2)O5 s(1.10%)p87.08(95.81%)d2.80(3.09%)	0.001858415	1.072233894 Hartree
114	RY(3)O5 s(83.20%)p0.04(3.22%)d0.16(13.59%)	0.000570180	0.927508041 Hartree
115	RY(4)O5 s(10.31%)p7.65(78.89%)d1.05(10.80%)	0.000179146	1.919135547 Hartree
116	RY(5)O5 s(71.41%)p0.19(13.86%)d0.21(14.72%)	0.000117838	1.685703410 Hartree
117	RY(6)O5 s(17.58%)p0.09(1.50%)d4.60(80.93%)	0.000058755	2.306427962 Hartree
118	RY(7)O5 s(2.63%)p0.20(0.52%)d36.84(96.85%)	0.000024227	1.984823502 Hartree
119	RY(8)O5 s(0.18%)p14.97(2.64%)d99.99(97.18%)	0.000010627	1.845842982 Hartree
120	RY(9)O5 s(12.11%)p0.37(4.50%)d6.89(83.40%)	0.000005037	1.897043216 Hartree
121	RY(10)O5 s(1.00%)p1.16(1.17%)d97.45(97.83%)	0.000002244	2.669923380 Hartree
122	RY(1)O6 s(36.98%)p1.57(58.06%)d0.13(4.96%)	0.000000470	1.755104049 Hartree
123	RY(2)O6 s(0.14%)p99.99(94.79%)d35.30(5.06%)	0.001361176	1.283844834 Hartree
124	RY(3)O6 s(48.26%)p0.88(42.37%)d0.19(9.37%)	0.000809085	0.827858860 Hartree
125	RY(4)O6 s(17.18%)p3.91(67.21%)d0.91(15.61%)	0.000605155	1.652894894 Hartree
126	RY(5)O6 s(16.32%)p1.30(21.19%)d3.83(62.50%)	0.000062591	1.193742571 Hartree
127	RY(6)O6 s(1.90%)p1.35(2.56%)d50.29(95.54%)	0.000035539	2.118237255 Hartree
128	RY(7)O6 s(62.67%)p0.05(3.01%)d0.55(34.32%)	0.000015436	1.775819111 Hartree
129	RY(8)O6 s(0.50%)p12.88(6.49%)d99.99(93.01%)	0.000006697	2.967678863 Hartree
130	RY(9)O6 s(1.85%)p2.05(3.79%)d51.10(94.36%)	0.000005035	1.826707247 Hartree
131	RY(10)O6 s(14.25%)p0.08(1.10%)d5.94(84.65%)	0.000003606	1.821207549 Hartree
132	RY(1)H7 s(100.00%)	0.000000773	2.384791860 Hartree
133	RY(1)Br8 s(5.09%)p6.15(31.35%)d12.48(63.56%)	0.002061325	0.512116007 Hartree
134	RY(2)Br8 s(1.93%)p22.58(43.50%)d28.33(54.57%)	0.001544074	0.420794893 Hartree
135	RY(3)Br8 s(31.03%)p1.57(48.73%)d0.65(20.24%)	0.001064662	0.432190850 Hartree
136	RY(4)Br8 s(5.83%)p4.13(24.08%)d12.02(70.08%)	0.000490175	0.419338512 Hartree
137	RY(5)Br8 s(15.69%)p3.05(47.84%)d2.33(36.47%)	0.000178245	0.533202187 Hartree
138	RY(6)Br8 s(9.66%)p2.04(19.76%)d7.30(70.58%)	0.000088924	0.647637040 Hartree
139	RY(7)Br8 s(4.09%)p8.84(36.15%)d14.62(59.77%)	0.000071901	0.520606985 Hartree
140	RY(8)Br8 s(28.79%)p0.29(8.24%)d2.19(62.96%)	0.000052347	0.830344641 Hartree
141	RY(9)Br8 s(84.80%)p0.05(4.45%)d0.13(10.75%)	0.000036930	1.444195391 Hartree
142	RY(10)Br8 s(14.50%)p2.47(35.75%)d3.43(49.75%)	0.000022436	3.809157520 Hartree
143	RY(11)Br8 s(98.63%)p0.01(0.80%)d0.01(0.57%)	0.000011926	0.606298449 Hartree
144	RY(12)Br8 s(99.88%)p0.00(0.05%)d0.00(0.07%)	0.000001305	44.378854121 Hartree
145	RY(1)C9 s(0.27%)p99.99(94.86%)d17.81(4.87%)	0.000000196	33.158641959 Hartree
146	RY(2)C9 s(2.06%)p44.68(92.00%)d2.88(5.94%)	0.005822747	1.055753119 Hartree
147	RY(3)C9 s(0.05%)p4.52(0.22%)d99.99(99.73%)	0.004628488	1.099054096 Hartree
148	RY(4)C9 s(24.29%)p3.02(73.42%)d0.09(2.28%)	0.000642176	1.708667548 Hartree
149	RY(5)C9 s(45.57%)p0.34(15.39%)d0.86(39.04%)	0.000468677	0.620710038 Hartree
150	RY(6)C9 s(12.93%)p0.93(12.04%)d5.80(75.03%)	0.000311697	1.236158663 Hartree
151	RY(7)C9 s(48.28%)p0.09(4.39%)d0.98(47.32%)	0.000247159	1.527594365 Hartree
152	RY(8)C9 s(31.26%)p0.13(3.98%)d2.07(64.76%)	0.000161993	2.528148501 Hartree
153	RY(9)C9 s(32.92%)p0.11(3.59%)d1.93(63.49%)	0.000081760	2.749335058 Hartree
154	RY(10)C9 s(2.41%)p0.08(0.19%)d40.34(97.39%)	0.000018686	2.802812462 Hartree
155	RY(1)C10 s(0.20%)p99.99(92.00%)d38.96(7.80%)	0.000003616	2.134414937 Hartree
156	RY(2)C10 s(1.41%)p68.18(95.90%)d1.92(2.69%)	0.004285953	1.091277553 Hartree
157	RY(3)C10 s(0.02%)p99.99(43.99%)d99.99(55.99%)	0.002277274	0.657551391 Hartree
158	RY(4)C10 s(0.18%)p99.99(47.86%)d99.99(51.96%)	0.000748333	1.169849472 Hartree
159	RY(5)C10 s(91.53%)p0.03(2.47%)d0.07(6.00%)	0.000310607	1.089973059 Hartree
160	RY(6)C10 s(14.88%)p0.13(1.95%)d5.59(83.16%)	0.000171619	0.919389969 Hartree
161	RY(7)C10 s(64.70%)p0.05(3.10%)d0.50(32.20%)	0.000083470	2.279015639 Hartree
162	RY(8)C10 s(25.51%)p0.19(4.89%)d2.73(69.60%)	0.000034312	3.263085039 Hartree
163	RY(9)C10 s(0.17%)p45.67(7.98%)d99.99(91.85%)	0.000012152	2.563286046 Hartree
164	RY(10)C10 s(1.49%)p0.02(0.03%)d65.99(98.48%)	0.000009749	1.590790340 Hartree
165	RY(1)C11 s(0.04%)p99.99(93.05%)d99.99(6.91%)	0.000000770	2.143534624 Hartree
166	RY(2)C11 s(0.27%)p99.99(98.79%)d3.41(0.93%)	0.004980298	1.086343596 Hartree
167	RY(3)C11 s(0.01%)p1.00(0.44%)d99.99(99.55%)	0.002563075	0.553787547 Hartree
168	RY(4)C11 s(0.02%)p99.99(89.86%)d99.99(10.12%)	0.000353884	1.753014317 Hartree
169	RY(5)C11 s(73.70%)p0.00(0.10%)d0.36(26.21%)	0.000298338	0.542025970 Hartree
170	RY(6)C11 s(25.22%)p0.05(1.23%)d2.92(73.55%)	0.000186755	1.224806324 Hartree
171	RY(7)C11 s(96.52%)p0.00(0.13%)d0.03(3.35%)	0.000098841	1.825938394 Hartree
172	RY(8)C11 s(1.71%)p3.83(6.55%)d53.59(91.74%)	0.000043523	3.980508214 Hartree
173	RY(9)C11 s(0.44%)p18.39(8.08%)d99.99(91.48%)	0.000003493	2.000258053 Hartree
174	RY(10)C11 s(2.12%)p0.93(1.98%)d45.13(95.90%)	0.000001100	1.649179225 Hartree
175	RY(1)C12 s(0.38%)p99.99(91.79%)d20.77(7.83%)	0.000000554	2.044264768 Hartree
176	RY(2)C12 s(0.00%)p1.00(98.74%)d0.01(1.26%)	0.004765812	1.106259132 Hartree
177	RY(3)C12 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.002053948	0.565589580 Hartree
178	RY(4)C12 s(0.00%)p1.00(84.89%)d0.18(15.11%)	0.000560659	1.748842558 Hartree
179	RY(5)C12 s(0.21%)p6.39(1.33%)d99.99(98.46%)	0.000178579	0.586210119 Hartree
180	RY(6)C12 s(95.14%)p0.00(0.08%)d0.05(4.77%)	0.000137593	2.140599124 Hartree
181	RY(7)C12 s(95.79%)p0.00(0.38%)d0.04(3.83%)	0.000103760	1.052019643 Hartree
182	RY(8)C12 s(2.17%)p3.24(7.04%)d41.81(90.79%)	0.000029980	3.743488415 Hartree
183	RY(9)C12 s(2.83%)p2.95(8.36%)d31.37(88.81%)	0.000003204	1.971404556 Hartree
184	RY(10)C12 s(3.55%)p2.10(7.45%)d25.07(89.00%)	0.000000205	1.789933368 Hartree
185	RY(1)C13 s(0.03%)p99.99(92.86%)d99.99(7.11%)	0.000000129	1.866909362 Hartree
186	RY(2)C13 s(0.16%)p99.99(98.93%)d5.87(0.91%)	0.004878936	1.091032701 Hartree
187	RY(3)C13 s(0.18%)p0.20(0.04%)d99.99(99.78%)	0.002529641	0.549476182 Hartree
188	RY(4)C13 s(0.00%)p1.00(89.75%)d0.11(10.25%)	0.000332037	1.759044173 Hartree
189	RY(5)C13 s(57.53%)p0.00(0.19%)d0.73(42.28%)	0.000290047	0.541153946 Hartree
190	RY(6)C13 s(41.21%)p0.02(1.00%)d1.40(57.80%)	0.000155957	1.446724251 Hartree
191	RY(7)C13 s(97.22%)p0.00(0.10%)d0.03(2.68%)	0.000094667	1.649235405 Hartree
192	RY(8)C13 s(1.50%)p4.32(6.50%)d61.15(92.00%)	0.000044615	3.956227086 Hartree
193	RY(9)C13 s(0.04%)p99.99(10.23%)d99.99(89.73%)	0.000003306	1.984906428 Hartree
194	RY(10)C13 s(2.19%)p0.28(0.61%)d44.42(97.20%)	0.000000398	1.537117863 Hartree
195	RY(1)C14 s(0.25%)p99.99(92.82%)d27.66(6.93%)	0.000000839	2.161058182 Hartree
196	RY(2)C14 s(1.28%)p74.74(95.39%)d2.62(3.34%)	0.004795713	1.082796330 Hartree
197	RY(3)C14 s(0.01%)p1.00(31.83%)d2.14(68.17%)	0.002259026	0.658869327 Hartree
198	RY(4)C14 s(0.02%)p99.99(57.36%)d99.99(42.62%)	0.000771640	1.333262762 Hartree
199	RY(5)C14 s(84.75%)p0.03(2.88%)d0.15(12.38%)	0.000272866	0.948903556 Hartree
200	RY(6)C14 s(19.90%)p0.10(1.91%)d3.93(78.19%)	0.000174929	0.997588121 Hartree
201	RY(7)C14 s(73.14%)p0.03(2.23%)d0.34(24.63%)	0.000080117	2.206581765 Hartree
202	RY(8)C14 s(18.51%)p0.25(4.69%)d4.15(76.80%)	0.000031017	3.407107512 Hartree
203	RY(9)C14 s(0.84%)p8.84(7.46%)d99.99(91.70%)	0.000006774	2.414199717 Hartree
204	RY(10)C14 s(1.38%)p2.62(3.63%)d68.61(94.99%)	0.000003761	1.715122626 Hartree
205	RY(1)H15 s(100.00%)	0.000000706	1.965424896 Hartree
206	RY(1)H16 s(100.00%)	0.000817240	0.428034768 Hartree
207	RY(1)H17 s(100.00%)	0.000600956	0.424082898 Hartree
208	RY(1)H18 s(100.00%)	0.000610674	0.420585802 Hartree
209	RY(1)H19 s(100.00%)	0.000606166	0.422326809 Hartree
210	RY(1)H20 s(100.00%)	0.000876566	0.466417383 Hartree
211		0.002278346	0.468070018 Hartree

Natural Bond Orbitals

Display Range		- / 211
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999995461	-10.445996246 Hartree
2	CR(1)C2	2	1.999993134	-10.436590788 Hartree
3	CR(1)C4	3	1.999996101	-10.485576574 Hartree
4	CR(1)O5	4	1.999997689	-19.297216537 Hartree
5	CR(1)O6	5	1.999997702	-19.349037451 Hartree
6	CR(1)Br8	6	1.999999847	-50.569884034 Hartree
7	CR(2)Br8	7	2.000000000	-475.314537301 Hartree
8	CR(3)Br8	8	1.999899773	-27.959088987 Hartree
9	CR(4)Br8	9	1.999999909	-22.894168148 Hartree
10	CR(5)Br8	10	1.999992311	-40.365892255 Hartree
11	CR(6)Br8	11	1.999999700	-22.902960608 Hartree
12	CR(7)Br8	12	1.999968655	-40.369657772 Hartree
13	CR(8)Br8	13	1.999999915	-22.894223163 Hartree
14	CR(9)Br8	14	1.999995345	-40.365929185 Hartree
15	CR(10)Br8	15	1.999994081	-2.820965846 Hartree
16	CR(11)Br8	16	1.999998003	-2.813088203 Hartree
17	CR(12)Br8	17	1.999994024	-2.821021131 Hartree
18	CR(13)Br8	18	1.999993984	-2.820971791 Hartree
19	CR(14)Br8	19	1.999996629	-2.815746046 Hartree
20	CR(1)C9	20	1.999996572	-10.401143990 Hartree
21	CR(1)C10	21	1.999996302	-10.393346388 Hartree
22	CR(1)C11	22	1.999996191	-10.374205316 Hartree
23	CR(1)C12	23	1.999996290	-10.394207137 Hartree
24	CR(1)C13	24	1.999996170	-10.372192280 Hartree
25	CR(1)C14	25	1.999996317	-10.393791740 Hartree
26	LP(1)O5	26	1.975063682	-0.700734417 Hartree
27	LP(2)O5	27	1.833049757	-0.412598636 Hartree
28	LP(1)O6	28	1.971730591	-0.676388242 Hartree
29	LP(2)O6	29	1.791615165	-0.478079203 Hartree
30	LP(1)Br8	30	1.996979856	-0.864969451 Hartree
31	LP(2)Br8	31	1.976721591	-0.455722194 Hartree
32	LP(3)Br8	32	1.877651810	-0.448924509 Hartree
33	BD(1)C1-C2	33, 34	1.982024523	-0.791128293 Hartree
34	BD(1)C1-C9	35, 36	1.982311049	-0.813197156 Hartree
35	BD(2)C1-C9	37, 38	1.536942100	-0.445374522 Hartree
36	BD(1)C1-H20	39, 40	1.979629958	-0.689588805 Hartree
37	BD(1)C2-H3	41, 42	1.980306468	-0.696753550 Hartree
38	BD(1)C2-C4	43, 44	1.976021177	-0.763508583 Hartree
39	BD(1)C2-Br8	45, 46	1.896671091	-0.659599434 Hartree
40	BD(1)C4-O5	47, 48	1.997351974	-1.077791486 Hartree
41	BD(2)C4-O5	49, 50	1.983121905	-0.540864662 Hartree
42	BD(1)C4-O6	51, 52	1.996093520	-1.001927009 Hartree
43	BD(1)O6-H7	53, 54	1.983846646	-0.845328933 Hartree
44	BD(1)C9-C10	55, 56	1.976697479	-0.767162266 Hartree
45	BD(1)C9-C14	57, 58	1.975232149	-0.763581609 Hartree
46	BD(1)C10-C11	59, 60	1.983073810	-0.779679088 Hartree
47	BD(2)C10-C11	61, 62	1.659539092	-0.430131557 Hartree
48	BD(1)C10-H19	63, 64	1.982044135	-0.672195624 Hartree
49	BD(1)C11-C12	65, 66	1.983480760	-0.766805707 Hartree
50	BD(1)C11-H18	67, 68	1.981826985	-0.653352223 Hartree
51	BD(1)C12-C13	69, 70	1.983554821	-0.768287052 Hartree
52	BD(1)C12-H17	71, 72	1.983345443	-0.660382768 Hartree
53	BD(1)C13-C14	73, 74	1.983277707	-0.778146198 Hartree
54	BD(2)C13-C14	75, 76	1.631100492	-0.427199556 Hartree
55	BD(1)C13-H16	77, 78	1.981551001	-0.651944251 Hartree
56	BD(1)C14-H15	79, 80	1.982505315	-0.667732435 Hartree
57	LV(1)C12	79, 80	0.805182634	-0.281278528 Hartree
58	BD*(1)C1-C2		0.015105965	0.237335763 Hartree
59	BD*(1)C1-C9		0.019071153	0.381492470 Hartree
60	BD*(2)C1-C9		0.167652862	-0.172533581 Hartree
61	BD*(1)C1-H20		0.015335842	0.293146601 Hartree
62	BD*(1)C2-H3		0.018328226	0.300884628 Hartree
63	BD*(1)C2-C4		0.090136398	0.176055870 Hartree
64	BD*(1)C2-Br8		0.034187330	-0.139495388 Hartree
65	BD*(1)C4-O5		0.023789895	0.454758097 Hartree
66	BD*(2)C4-O5		0.232669610	-0.141811612 Hartree
67	BD*(1)C4-O6		0.090919269	0.225932072 Hartree
68	BD*(1)O6-H7		0.011184605	0.262147071 Hartree
69	BD*(1)C9-C10		0.025742773	0.339065506 Hartree
70	BD*(1)C9-C14		0.021909609	0.335967069 Hartree
71	BD*(1)C10-C11		0.011568044	0.424530903 Hartree
72	BD*(2)C10-C11		0.183091405	-0.137479059 Hartree
73	BD*(1)C10-H19		0.011394300	0.308310402 Hartree
74	BD*(1)C11-C12		0.013842737	0.379026410 Hartree
75	BD*(1)C11-H18		0.011300903	0.329637002 Hartree
76	BD*(1)C12-C13		0.013639742	0.387124485 Hartree
77	BD*(1)C12-H17		0.009920904	0.325914445 Hartree
78	BD*(1)C13-C14		0.011499721	0.421153462 Hartree
79	BD*(2)C13-C14		0.191458460	-0.137406446 Hartree
80	BD*(1)C13-H16		0.011475770	0.331486478 Hartree
81	BD*(1)C14-H15		0.010650184	0.311599240 Hartree
82	RY(1)C1	81	0.005839342	0.944473159 Hartree
83	RY(2)C1	82	0.003671251	0.590703270 Hartree
84	RY(3)C1	83	0.003462870	0.596955330 Hartree
85	RY(4)C1	84	0.000924368	1.627493018 Hartree
86	RY(5)C1	85	0.000656127	1.110587112 Hartree
87	RY(6)C1	86	0.000181620	1.924551038 Hartree
88	RY(7)C1	87	0.000064043	2.426471391 Hartree
89	RY(8)C1	88	0.000039755	2.045329162 Hartree
90	RY(9)C1	89	0.000016899	3.214411401 Hartree
91	RY(10)C1	90	0.000007100	1.926928248 Hartree
92	RY(1)C2	91	0.005834169	0.586051374 Hartree
93	RY(2)C2	92	0.005339919	0.697480004 Hartree
94	RY(3)C2	93	0.001624992	0.906798188 Hartree
95	RY(4)C2	94	0.000721071	1.668978642 Hartree
96	RY(5)C2	95	0.000601262	1.451381774 Hartree
97	RY(6)C2	96	0.000284725	1.464218372 Hartree
98	RY(7)C2	97	0.000215138	1.944770477 Hartree
99	RY(8)C2	98	0.000201340	1.869557459 Hartree
100	RY(9)C2	99	0.000046745	2.311488838 Hartree
101	RY(10)C2	100	0.000013040	3.626534718 Hartree
102	RY(1)H3	101	0.001439516	0.472503162 Hartree
103	RY(1)C4	102	0.022802144	0.618628722 Hartree
104	RY(2)C4	103	0.008761836	1.426030609 Hartree
105	RY(3)C4	104	0.003954214	1.976583185 Hartree
106	RY(4)C4	105	0.002674316	1.692978127 Hartree
107	RY(5)C4	106	0.002533882	0.640231134 Hartree
108	RY(6)C4	107	0.001247667	2.066386232 Hartree
109	RY(7)C4	108	0.000619638	1.148924468 Hartree
110	RY(8)C4	109	0.000271754	3.229167379 Hartree
111	RY(9)C4	110	0.000175498	1.765484503 Hartree
112	RY(10)C4	111	0.000004877	2.056538558 Hartree
113	RY(1)O5	112	0.001858415	1.072233894 Hartree
114	RY(2)O5	113	0.000570180	0.927508041 Hartree
115	RY(3)O5	114	0.000179146	1.919135547 Hartree
116	RY(4)O5	115	0.000117838	1.685703410 Hartree
117	RY(5)O5	116	0.000058755	2.306427962 Hartree
118	RY(6)O5	117	0.000024227	1.984823502 Hartree
119	RY(7)O5	118	0.000010627	1.845842982 Hartree
120	RY(8)O5	119	0.000005037	1.897043216 Hartree
121	RY(9)O5	120	0.000002244	2.669923380 Hartree
122	RY(10)O5	121	0.000000470	1.755104049 Hartree
123	RY(1)O6	122	0.001361176	1.283844834 Hartree
124	RY(2)O6	123	0.000809085	0.827858860 Hartree
125	RY(3)O6	124	0.000605155	1.652894894 Hartree
126	RY(4)O6	125	0.000062591	1.193742571 Hartree
127	RY(5)O6	126	0.000035539	2.118237255 Hartree
128	RY(6)O6	127	0.000015436	1.775819111 Hartree
129	RY(7)O6	128	0.000006697	2.967678863 Hartree
130	RY(8)O6	129	0.000005035	1.826707247 Hartree
131	RY(9)O6	130	0.000003606	1.821207549 Hartree
132	RY(10)O6	131	0.000000773	2.384791860 Hartree
133	RY(1)H7	132	0.002061325	0.512116007 Hartree
134	RY(1)Br8	133	0.001544074	0.420794893 Hartree
135	RY(2)Br8	134	0.001064662	0.432190850 Hartree
136	RY(3)Br8	135	0.000490175	0.419338512 Hartree
137	RY(4)Br8	136	0.000178245	0.533202187 Hartree
138	RY(5)Br8	137	0.000088924	0.647637040 Hartree
139	RY(6)Br8	138	0.000071901	0.520606985 Hartree
140	RY(7)Br8	139	0.000052347	0.830344641 Hartree
141	RY(8)Br8	140	0.000036930	1.444195391 Hartree
142	RY(9)Br8	141	0.000022436	3.809157520 Hartree
143	RY(10)Br8	142	0.000011926	0.606298449 Hartree
144	RY(11)Br8	143	0.000001305	44.378854122 Hartree
145	RY(12)Br8	144	0.000000196	33.158641959 Hartree
146	RY(1)C9	145	0.005822747	1.055753119 Hartree
147	RY(2)C9	146	0.004628488	1.099054096 Hartree
148	RY(3)C9	147	0.000642176	1.708667548 Hartree
149	RY(4)C9	148	0.000468677	0.620710038 Hartree
150	RY(5)C9	149	0.000311697	1.236158663 Hartree
151	RY(6)C9	150	0.000247159	1.527594365 Hartree
152	RY(7)C9	151	0.000161993	2.528148501 Hartree
153	RY(8)C9	152	0.000081760	2.749335058 Hartree
154	RY(9)C9	153	0.000018686	2.802812462 Hartree
155	RY(10)C9	154	0.000003616	2.134414937 Hartree
156	RY(1)C10	155	0.004285953	1.091277553 Hartree
157	RY(2)C10	156	0.002277274	0.657551391 Hartree
158	RY(3)C10	157	0.000748333	1.169849472 Hartree
159	RY(4)C10	158	0.000310607	1.089973059 Hartree
160	RY(5)C10	159	0.000171619	0.919389969 Hartree
161	RY(6)C10	160	0.000083470	2.279015639 Hartree
162	RY(7)C10	161	0.000034312	3.263085039 Hartree
163	RY(8)C10	162	0.000012152	2.563286046 Hartree
164	RY(9)C10	163	0.000009749	1.590790340 Hartree
165	RY(10)C10	164	0.000000770	2.143534624 Hartree
166	RY(1)C11	165	0.004980298	1.086343596 Hartree
167	RY(2)C11	166	0.002563075	0.553787547 Hartree
168	RY(3)C11	167	0.000353884	1.753014317 Hartree
169	RY(4)C11	168	0.000298338	0.542025970 Hartree
170	RY(5)C11	169	0.000186755	1.224806324 Hartree
171	RY(6)C11	170	0.000098841	1.825938394 Hartree
172	RY(7)C11	171	0.000043523	3.980508214 Hartree
173	RY(8)C11	172	0.000003493	2.000258053 Hartree
174	RY(9)C11	173	0.000001100	1.649179225 Hartree
175	RY(10)C11	174	0.000000554	2.044264768 Hartree
176	RY(1)C12	175	0.004765812	1.106259132 Hartree
177	RY(2)C12	176	0.002053948	0.565589580 Hartree
178	RY(3)C12	177	0.000560659	1.748842558 Hartree
179	RY(4)C12	178	0.000178579	0.586210119 Hartree
180	RY(5)C12	179	0.000137593	2.140599124 Hartree
181	RY(6)C12	180	0.000103760	1.052019643 Hartree
182	RY(7)C12	181	0.000029980	3.743488415 Hartree
183	RY(8)C12	182	0.000003204	1.971404556 Hartree
184	RY(9)C12	183	0.000000205	1.789933368 Hartree
185	RY(10)C12	184	0.000000129	1.866909362 Hartree
186	RY(1)C13	185	0.004878936	1.091032701 Hartree
187	RY(2)C13	186	0.002529641	0.549476182 Hartree
188	RY(3)C13	187	0.000332037	1.759044173 Hartree
189	RY(4)C13	188	0.000290047	0.541153946 Hartree
190	RY(5)C13	189	0.000155957	1.446724251 Hartree
191	RY(6)C13	190	0.000094667	1.649235405 Hartree
192	RY(7)C13	191	0.000044615	3.956227086 Hartree
193	RY(8)C13	192	0.000003306	1.984906428 Hartree
194	RY(9)C13	193	0.000000398	1.537117863 Hartree
195	RY(10)C13	194	0.000000839	2.161058182 Hartree
196	RY(1)C14	195	0.004795713	1.082796330 Hartree
197	RY(2)C14	196	0.002259026	0.658869327 Hartree
198	RY(3)C14	197	0.000771640	1.333262762 Hartree
199	RY(4)C14	198	0.000272866	0.948903556 Hartree
200	RY(5)C14	199	0.000174929	0.997588121 Hartree
201	RY(6)C14	200	0.000080117	2.206581765 Hartree
202	RY(7)C14	201	0.000031017	3.407107512 Hartree
203	RY(8)C14	202	0.000006774	2.414199717 Hartree
204	RY(9)C14	203	0.000003761	1.715122626 Hartree
205	RY(10)C14	204	0.000000706	1.965424896 Hartree
206	RY(1)H15	205	0.000817240	0.428034768 Hartree
207	RY(1)H16	206	0.000600956	0.424082898 Hartree
208	RY(1)H17	207	0.000610674	0.420585802 Hartree
209	RY(1)H18	208	0.000606166	0.422326809 Hartree
210	RY(1)H19	209	0.000876566	0.466417383 Hartree
211	RY(1)H20	210	0.002278346	0.468070018 Hartree

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ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE'

WebMO Job Summary

285526: C9H8O2Br(+1), Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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