WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₈H₇BrO
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-2956.0004528 Hartree
Dipole Moment	2.2613 Debye
Server	batch (118043)
CPU time	165.2 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.6695307	0.12240236877
b	0.3680653	0.01227733688
c	0.3352111	0.01118143873

Partial Charges

Atom	Symbol	Charge
1	C	-0.544776
2	C	0.410908
3	C	0.079498
4	C	-0.182540
5	C	-0.150384
6	C	0.088588
7	C	-0.147733
8	C	-0.159657
9	H	0.174825
10	H	0.161847
11	Br	-0.115770
12	H	0.159398
13	H	0.144925
14	O	-0.449211
15	H	0.185106
16	H	0.172488
17	H	0.172488

Molecular Orbitals

Display Range		- / 179
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-482.91964 Hartree
2	-	2	-61.88145 Hartree
3	-	2	-56.40277 Hartree
4	-	2	-56.39863 Hartree
5	-	2	-56.39860 Hartree
6	-	2	-19.14167 Hartree
7	-	2	-10.28330 Hartree
8	-	2	-10.26209 Hartree
9	-	2	-10.21847 Hartree
10	-	2	-10.21611 Hartree
11	-	2	-10.21413 Hartree
12	-	2	-10.21227 Hartree
13	-	2	-10.21064 Hartree
14	-	2	-10.19570 Hartree
15	-	2	-8.59294 Hartree
16	-	2	-6.54690 Hartree
17	-	2	-6.53425 Hartree
18	-	2	-6.53380 Hartree
19	-	2	-2.66263 Hartree
20	-	2	-2.65906 Hartree
21	-	2	-2.65872 Hartree
22	-	2	-2.64862 Hartree
23	-	2	-2.64861 Hartree
24	-	2	-1.04129 Hartree
25	-	2	-0.88632 Hartree
26	-	2	-0.81680 Hartree
27	-	2	-0.77218 Hartree
28	-	2	-0.75920 Hartree
29	-	2	-0.72746 Hartree
30	-	2	-0.63160 Hartree
31	-	2	-0.62531 Hartree
32	-	2	-0.56586 Hartree
33	-	2	-0.50741 Hartree
34	-	2	-0.48327 Hartree
35	-	2	-0.46886 Hartree
36	-	2	-0.45344 Hartree
37	-	2	-0.44976 Hartree
38	-	2	-0.44505 Hartree
39	-	2	-0.42290 Hartree
40	-	2	-0.39901 Hartree
41	-	2	-0.39742 Hartree
42	-	2	-0.37045 Hartree
43	-	2	-0.36591 Hartree
44	-	2	-0.36581 Hartree
45	-	2	-0.31790 Hartree
46	-	2	-0.29494 Hartree
47	-	2	-0.27425 Hartree
48	-	2	-0.25498 Hartree
49	-	2	-0.25272 Hartree
50	-	0	-0.06453 Hartree
51	-	0	-0.02280 Hartree
52	-	0	-0.00081 Hartree
53	-	0	0.02806 Hartree
54	-	0	0.09207 Hartree
55	-	0	0.12249 Hartree
56	-	0	0.13654 Hartree
57	-	0	0.14556 Hartree
58	-	0	0.14701 Hartree
59	-	0	0.16779 Hartree
60	-	0	0.17073 Hartree
61	-	0	0.18783 Hartree
62	-	0	0.20983 Hartree
63	-	0	0.22810 Hartree
64	-	0	0.26814 Hartree
65	-	0	0.27524 Hartree
66	-	0	0.28479 Hartree
67	-	0	0.31209 Hartree
68	-	0	0.32982 Hartree
69	-	0	0.35713 Hartree
70	-	0	0.43350 Hartree
71	-	0	0.44093 Hartree
72	-	0	0.44727 Hartree
73	-	0	0.45518 Hartree
74	-	0	0.45659 Hartree
75	-	0	0.48050 Hartree
76	-	0	0.48160 Hartree
77	-	0	0.50752 Hartree
78	-	0	0.52969 Hartree
79	-	0	0.53447 Hartree
80	-	0	0.54580 Hartree
81	-	0	0.54944 Hartree
82	-	0	0.55829 Hartree
83	-	0	0.56927 Hartree
84	-	0	0.57993 Hartree
85	-	0	0.58356 Hartree
86	-	0	0.60264 Hartree
87	-	0	0.61318 Hartree
88	-	0	0.65565 Hartree
89	-	0	0.66259 Hartree
90	-	0	0.69127 Hartree
91	-	0	0.70403 Hartree
92	-	0	0.71965 Hartree
93	-	0	0.72648 Hartree
94	-	0	0.73944 Hartree
95	-	0	0.77703 Hartree
96	-	0	0.79417 Hartree
97	-	0	0.81303 Hartree
98	-	0	0.81723 Hartree
99	-	0	0.83716 Hartree
100	-	0	0.85166 Hartree
101	-	0	0.86473 Hartree
102	-	0	0.86595 Hartree
103	-	0	0.89537 Hartree
104	-	0	0.90453 Hartree
105	-	0	0.94662 Hartree
106	-	0	0.95532 Hartree
107	-	0	0.98185 Hartree
108	-	0	0.98529 Hartree
109	-	0	1.02222 Hartree
110	-	0	1.03321 Hartree
111	-	0	1.09061 Hartree
112	-	0	1.10321 Hartree
113	-	0	1.13380 Hartree
114	-	0	1.18314 Hartree
115	-	0	1.22793 Hartree
116	-	0	1.23348 Hartree
117	-	0	1.28957 Hartree
118	-	0	1.31788 Hartree
119	-	0	1.32247 Hartree
120	-	0	1.40194 Hartree
121	-	0	1.41289 Hartree
122	-	0	1.41791 Hartree
123	-	0	1.45095 Hartree
124	-	0	1.45846 Hartree
125	-	0	1.46391 Hartree
126	-	0	1.48853 Hartree
127	-	0	1.54297 Hartree
128	-	0	1.56854 Hartree
129	-	0	1.66207 Hartree
130	-	0	1.67984 Hartree
131	-	0	1.74921 Hartree
132	-	0	1.75455 Hartree
133	-	0	1.79572 Hartree
134	-	0	1.82078 Hartree
135	-	0	1.83863 Hartree
136	-	0	1.85198 Hartree
137	-	0	1.91905 Hartree
138	-	0	1.92821 Hartree
139	-	0	1.95582 Hartree
140	-	0	1.98578 Hartree
141	-	0	2.01782 Hartree
142	-	0	2.04563 Hartree
143	-	0	2.05942 Hartree
144	-	0	2.12169 Hartree
145	-	0	2.12304 Hartree
146	-	0	2.14220 Hartree
147	-	0	2.16288 Hartree
148	-	0	2.23330 Hartree
149	-	0	2.25512 Hartree
150	-	0	2.26418 Hartree
151	-	0	2.26982 Hartree
152	-	0	2.28687 Hartree
153	-	0	2.37412 Hartree
154	-	0	2.42421 Hartree
155	-	0	2.49311 Hartree
156	-	0	2.57135 Hartree
157	-	0	2.57719 Hartree
158	-	0	2.60217 Hartree
159	-	0	2.62687 Hartree
160	-	0	2.65394 Hartree
161	-	0	2.74552 Hartree
162	-	0	2.76356 Hartree
163	-	0	2.77592 Hartree
164	-	0	2.85735 Hartree
165	-	0	2.96757 Hartree
166	-	0	2.97073 Hartree
167	-	0	3.13902 Hartree
168	-	0	3.37847 Hartree
169	-	0	3.95769 Hartree
170	-	0	4.05268 Hartree
171	-	0	4.08799 Hartree
172	-	0	4.11035 Hartree
173	-	0	4.21635 Hartree
174	-	0	4.29691 Hartree
175	-	0	4.32140 Hartree
176	-	0	4.48460 Hartree
177	-	0	4.69243 Hartree
178	-	0	8.59753 Hartree
179	-	0	72.78959 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.76688
2	C	0.56479
3	C	-0.16213
4	C	-0.19562
5	C	-0.25201
6	C	-0.09562
7	C	-0.25037
8	C	-0.17177
9	H	0.26855
10	H	0.26159
11	Br	0.07060
12	H	0.26047
13	H	0.24688
14	O	-0.54106
15	H	0.26308
16	H	0.24975
17	H	0.24975

Natural Atomic Orbitals

Display Range		- / 179
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997138	-10.195678656 Hartree
2	C1 Val(2s)	1.134981088	-0.213379520 Hartree
3	C1 Ryd(3s)	0.000248941	1.393772986 Hartree
4	C1 Ryd(4s)	0.000017438	4.149912770 Hartree
5	C1 Val(2p)	1.155193988	-0.088923403 Hartree
6	C1 Ryd(3p)	0.001074167	0.556272488 Hartree
7	C1 Val(2p)	1.226943259	-0.100908807 Hartree
8	C1 Ryd(3p)	0.001747100	0.718231936 Hartree
9	C1 Val(2p)	1.242371010	-0.106438261 Hartree
10	C1 Ryd(3p)	0.000141317	0.624885396 Hartree
11	C1 Ryd(3d)	0.000931857	2.122692953 Hartree
12	C1 Ryd(3d)	0.001172515	2.109376180 Hartree
13	C1 Ryd(3d)	0.000376450	1.783926998 Hartree
14	C1 Ryd(3d)	0.000759114	2.113926369 Hartree
15	C1 Ryd(3d)	0.000927774	2.097386263 Hartree
16	C2 Cor(1s)	1.999996972	-10.283274117 Hartree
17	C2 Val(2s)	0.848171395	-0.109128467 Hartree
18	C2 Ryd(3s)	0.004020241	1.291550008 Hartree
19	C2 Ryd(4s)	0.000215304	3.713219595 Hartree
20	C2 Val(2p)	0.845491646	0.020951456 Hartree
21	C2 Ryd(3p)	0.015352261	0.915703709 Hartree
22	C2 Val(2p)	0.959481062	-0.007711228 Hartree
23	C2 Ryd(3p)	0.006858980	0.770671227 Hartree
24	C2 Val(2p)	0.746576018	-0.116981583 Hartree
25	C2 Ryd(3p)	0.001375445	0.617197651 Hartree
26	C2 Ryd(3d)	0.002211718	2.470263725 Hartree
27	C2 Ryd(3d)	0.001593813	2.050007305 Hartree
28	C2 Ryd(3d)	0.000722428	1.917105425 Hartree
29	C2 Ryd(3d)	0.002777668	2.435286482 Hartree
30	C2 Ryd(3d)	0.000362060	2.266198969 Hartree
31	C3 Cor(1s)	1.999998070	-10.212218741 Hartree
32	C3 Val(2s)	0.913126315	-0.085799167 Hartree
33	C3 Ryd(3s)	0.000981196	1.084558258 Hartree
34	C3 Ryd(4s)	0.000061750	4.220074374 Hartree
35	C3 Val(2p)	1.096840949	-0.027196611 Hartree
36	C3 Ryd(3p)	0.005025283	1.083403141 Hartree
37	C3 Val(2p)	1.100700460	-0.047988826 Hartree
38	C3 Ryd(3p)	0.004690257	1.194533287 Hartree
39	C3 Val(2p)	1.037171893	-0.118355207 Hartree
40	C3 Ryd(3p)	0.000571463	0.692437162 Hartree
41	C3 Ryd(3d)	0.000746175	2.494630199 Hartree
42	C3 Ryd(3d)	0.000554452	1.923500862 Hartree
43	C3 Ryd(3d)	0.000310352	1.879879032 Hartree
44	C3 Ryd(3d)	0.000852795	2.413407976 Hartree
45	C3 Ryd(3d)	0.000502861	2.298986578 Hartree
46	C4 Cor(1s)	1.999997891	-10.218405041 Hartree
47	C4 Val(2s)	0.953966862	-0.105034497 Hartree
48	C4 Ryd(3s)	0.000383116	1.344010387 Hartree
49	C4 Ryd(4s)	0.000063291	3.953152758 Hartree
50	C4 Val(2p)	1.164166210	-0.053971267 Hartree
51	C4 Ryd(3p)	0.004538823	1.007046222 Hartree
52	C4 Val(2p)	1.095003804	-0.033686379 Hartree
53	C4 Ryd(3p)	0.002965885	0.878069098 Hartree
54	C4 Val(2p)	0.970587899	-0.125194041 Hartree
55	C4 Ryd(3p)	0.000483110	0.609713454 Hartree
56	C4 Ryd(3d)	0.001009680	2.352339608 Hartree
57	C4 Ryd(3d)	0.000365532	1.823374846 Hartree
58	C4 Ryd(3d)	0.000548600	1.887176571 Hartree
59	C4 Ryd(3d)	0.000800460	2.410512331 Hartree
60	C4 Ryd(3d)	0.000738871	2.252069316 Hartree
61	C5 Cor(1s)	1.999997832	-10.216130807 Hartree
62	C5 Val(2s)	0.959841079	-0.109122298 Hartree
63	C5 Ryd(3s)	0.000928724	1.110431194 Hartree
64	C5 Ryd(4s)	0.000078803	4.148967910 Hartree
65	C5 Val(2p)	1.178288144	-0.068522127 Hartree
66	C5 Ryd(3p)	0.004995750	0.980503063 Hartree
67	C5 Val(2p)	1.096252033	-0.034762846 Hartree
68	C5 Ryd(3p)	0.005443103	0.775183868 Hartree
69	C5 Val(2p)	1.001850527	-0.124738743 Hartree
70	C5 Ryd(3p)	0.000793457	0.602944924 Hartree
71	C5 Ryd(3d)	0.001034502	2.319768203 Hartree
72	C5 Ryd(3d)	0.000406315	1.808229046 Hartree
73	C5 Ryd(3d)	0.000456594	1.877271642 Hartree
74	C5 Ryd(3d)	0.000846703	2.353872703 Hartree
75	C5 Ryd(3d)	0.000797101	2.229516089 Hartree
76	C6 Cor(1s)	1.999997677	-10.262066791 Hartree
77	C6 Val(2s)	0.958730479	-0.166530077 Hartree
78	C6 Ryd(3s)	0.000681148	1.133597584 Hartree
79	C6 Ryd(4s)	0.000063436	4.122810810 Hartree
80	C6 Val(2p)	1.100004838	-0.049074012 Hartree
81	C6 Ryd(3p)	0.006829886	0.774299945 Hartree
82	C6 Val(2p)	0.970389086	-0.132393839 Hartree
83	C6 Ryd(3p)	0.006182152	1.015184296 Hartree
84	C6 Val(2p)	1.046528867	-0.152536816 Hartree
85	C6 Ryd(3p)	0.001101780	0.631919103 Hartree
86	C6 Ryd(3d)	0.001066983	2.397200915 Hartree
87	C6 Ryd(3d)	0.000682923	1.915413017 Hartree
88	C6 Ryd(3d)	0.000903235	1.783926692 Hartree
89	C6 Ryd(3d)	0.001542491	2.209438213 Hartree
90	C6 Ryd(3d)	0.000912391	2.184217994 Hartree
91	C7 Cor(1s)	1.999997818	-10.214090060 Hartree
92	C7 Val(2s)	0.961555606	-0.106999220 Hartree
93	C7 Ryd(3s)	0.000887357	1.106313928 Hartree
94	C7 Ryd(4s)	0.000085118	4.159931084 Hartree
95	C7 Val(2p)	1.169006562	-0.063805162 Hartree
96	C7 Ryd(3p)	0.004584451	0.968376090 Hartree
97	C7 Val(2p)	1.107459984	-0.033956851 Hartree
98	C7 Ryd(3p)	0.005520107	0.795656230 Hartree
99	C7 Val(2p)	0.996938046	-0.122363405 Hartree
100	C7 Ryd(3p)	0.000761825	0.605783270 Hartree
101	C7 Ryd(3d)	0.001050963	2.319956220 Hartree
102	C7 Ryd(3d)	0.000409574	1.815766077 Hartree
103	C7 Ryd(3d)	0.000475032	1.875880695 Hartree
104	C7 Ryd(3d)	0.000847974	2.361341496 Hartree
105	C7 Ryd(3d)	0.000793383	2.234921908 Hartree
106	C8 Cor(1s)	1.999997818	-10.210687471 Hartree
107	C8 Val(2s)	0.959524581	-0.098065841 Hartree
108	C8 Ryd(3s)	0.000513727	1.223086118 Hartree
109	C8 Ryd(4s)	0.000068771	4.083697229 Hartree
110	C8 Val(2p)	1.178265957	-0.050990091 Hartree
111	C8 Ryd(3p)	0.005066596	1.002856026 Hartree
112	C8 Val(2p)	1.085576048	-0.019368271 Hartree
113	C8 Ryd(3p)	0.004896465	0.876772196 Hartree
114	C8 Val(2p)	0.934025855	-0.115186572 Hartree
115	C8 Ryd(3p)	0.000385673	0.613439747 Hartree
116	C8 Ryd(3d)	0.000987472	2.363324799 Hartree
117	C8 Ryd(3d)	0.000371687	1.821770291 Hartree
118	C8 Ryd(3d)	0.000550600	1.900452930 Hartree
119	C8 Ryd(3d)	0.000812062	2.403993039 Hartree
120	C8 Ryd(3d)	0.000728900	2.251968468 Hartree
121	H9 Val(1s)	0.729672922	0.113736389 Hartree
122	H9 Ryd(2s)	0.001778193	0.605277599 Hartree
123	H10 Val(1s)	0.737396069	0.097994152 Hartree
124	H10 Ryd(2s)	0.001009165	0.573031259 Hartree
125	Br11 Cor(2s)	1.999999905	-50.751968398 Hartree
126	Br11 Cor(1s)	2.000000000	-475.034975899 Hartree
127	Br11 Cor(3s)	1.999938138	-27.578142319 Hartree
128	Br11 Val(4s)	1.865600106	-0.710974197 Hartree
129	Br11 Ryd(5s)	0.002646778	0.497034839 Hartree
130	Br11 Ryd(6s)	0.000019610	1.564216721 Hartree
131	Br11 Ryd(7s)	0.000000749	43.913993546 Hartree
132	Br11 Ryd(8s)	0.000000156	37.358851186 Hartree
133	Br11 Cor(2p)	1.999999949	-22.398856055 Hartree
134	Br11 Cor(3p)	1.999989121	-40.533273713 Hartree
135	Br11 Val(4p)	1.974513643	-0.291941982 Hartree
136	Br11 Ryd(5p)	0.000847240	0.549323683 Hartree
137	Br11 Cor(2p)	1.999999707	-22.410528186 Hartree
138	Br11 Cor(3p)	1.999961386	-40.538184540 Hartree
139	Br11 Val(4p)	1.143875680	-0.235366110 Hartree
140	Br11 Ryd(5p)	0.003151995	0.525612671 Hartree
141	Br11 Cor(2p)	1.999999952	-22.399270127 Hartree
142	Br11 Cor(3p)	1.999997918	-40.533480818 Hartree
143	Br11 Val(4p)	1.928450811	-0.290751180 Hartree
144	Br11 Ryd(5p)	0.000867886	0.520949723 Hartree
145	Br11 Cor(3d)	1.999995902	-2.658734609 Hartree
146	Br11 Ryd(4d)	0.001072707	0.843089773 Hartree
147	Br11 Cor(3d)	1.999998025	-2.648620620 Hartree
148	Br11 Ryd(4d)	0.000083719	0.472155633 Hartree
149	Br11 Cor(3d)	1.999997826	-2.659074186 Hartree
150	Br11 Ryd(4d)	0.002718384	0.590872003 Hartree
151	Br11 Cor(3d)	1.999987527	-2.658919797 Hartree
152	Br11 Ryd(4d)	0.004223765	0.852942180 Hartree
153	Br11 Cor(3d)	1.999994169	-2.652298050 Hartree
154	Br11 Ryd(4d)	0.001469734	0.614830608 Hartree
155	H12 Val(1s)	0.738510346	0.093974111 Hartree
156	H12 Ryd(2s)	0.001021183	0.569690359 Hartree
157	H13 Val(1s)	0.752305410	0.084696495 Hartree
158	H13 Ryd(2s)	0.000812941	0.627279763 Hartree
159	O14 Cor(1s)	1.999999102	-19.141526241 Hartree
160	O14 Val(2s)	1.697817045	-0.664906149 Hartree
161	O14 Ryd(3s)	0.000319704	1.878307678 Hartree
162	O14 Ryd(4s)	0.000034753	3.668833898 Hartree
163	O14 Val(2p)	1.652896251	-0.275795861 Hartree
164	O14 Ryd(3p)	0.000719679	1.234730980 Hartree
165	O14 Val(2p)	1.826685505	-0.261204234 Hartree
166	O14 Ryd(3p)	0.001846760	1.226640648 Hartree
167	O14 Val(2p)	1.348301299	-0.240806066 Hartree
168	O14 Ryd(3p)	0.000452145	1.019547195 Hartree
169	O14 Ryd(3d)	0.003569538	2.345541532 Hartree
170	O14 Ryd(3d)	0.003001800	1.961534789 Hartree
171	O14 Ryd(3d)	0.000789642	1.855903198 Hartree
172	O14 Ryd(3d)	0.003526917	2.254133381 Hartree
173	O14 Ryd(3d)	0.001101253	2.076924016 Hartree
174	H15 Val(1s)	0.735420821	0.105191826 Hartree
175	H15 Ryd(2s)	0.001496270	0.646183921 Hartree
176	H16 Val(1s)	0.749521948	0.075367380 Hartree
177	H16 Ryd(2s)	0.000725194	0.667195106 Hartree
178	H17 Val(1s)	0.749521948	0.075367380 Hartree
179	H17 Ryd(2s)	0.000725194	0.667195106 Hartree

Natural Hybrid Orbitals

Display Range		- / 179
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997138	-10.195678656 Hartree
2	CR(1)C2 s(100.00%)	1.999996972	-10.283274117 Hartree
3	CR(1)C3 s(100.00%)	1.999998070	-10.212218741 Hartree
4	CR(1)C4 s(100.00%)	1.999997891	-10.218405041 Hartree
5	CR(1)C5 s(100.00%)	1.999997832	-10.216130807 Hartree
6	CR(1)C6 s(100.00%)	1.999997677	-10.262066791 Hartree
7	CR(1)C7 s(100.00%)	1.999997818	-10.214090060 Hartree
8	CR(1)C8 s(100.00%)	1.999997818	-10.210687471 Hartree
9	CR(1)Br11 s(100.00%)	1.999999905	-50.751968398 Hartree
10	CR(2)Br11 s(100.00%)	2.000000000	-475.034975899 Hartree
11	CR(3)Br11 s(100.00%)	1.999938138	-27.578142319 Hartree
12	CR(4)Br11 s(0.00%)p1.00(100.00%)	1.999999949	-22.398856055 Hartree
13	CR(5)Br11 s(0.00%)p1.00(100.00%)	1.999989121	-40.533273713 Hartree
14	CR(6)Br11 s(0.00%)p1.00(100.00%)	1.999999707	-22.410528186 Hartree
15	CR(7)Br11 s(0.00%)p1.00(100.00%)	1.999961386	-40.538184540 Hartree
16	CR(8)Br11 s(0.00%)p1.00(100.00%)	1.999999952	-22.399270127 Hartree
17	CR(9)Br11 s(0.00%)p1.00(100.00%)	1.999997918	-40.533480818 Hartree
18	CR(10)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999995902	-2.658734609 Hartree
19	CR(11)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998025	-2.648620620 Hartree
20	CR(12)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997826	-2.659074186 Hartree
21	CR(13)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999987527	-2.658919797 Hartree
22	CR(14)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999994169	-2.652298050 Hartree
23	CR(1)O14 s(100.00%)	1.999999102	-19.141526241 Hartree
24	LP(1)Br11 s(86.75%)p0.15(13.25%)d0.00(0.00%)	1.994905929	-0.687634927 Hartree
25	LP(2)Br11 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.975868023	-0.292021190 Hartree
26	LP(3)Br11 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.929546220	-0.290864692 Hartree
27	LP(1)O14 s(57.55%)p0.74(42.40%)d0.00(0.05%)	1.978133800	-0.547814336 Hartree
28	LP(2)O14 s(0.02%)p99.99(99.81%)d9.26(0.17%)	1.889207671	-0.258696867 Hartree
29	BD(1)C1(C2) 1s(27.17%)p2.68(72.77%)d0.00(0.07%)	1.042422514	-0.092462498 Hartree
30	BD(1)C2(C1) 2s(34.43%)p1.90(65.52%)d0.00(0.06%)	1.001027414	-0.090327242 Hartree
31	BD(1)C1(H15) 1s(24.95%)p3.01(74.98%)d0.00(0.07%)	1.257702806	-0.129782873 Hartree
32	BD(1)H15(C1) 15s(100.00%)	0.735419704	0.105921559 Hartree
33	BD(1)C1(H16) 1s(23.92%)p3.18(76.00%)d0.00(0.08%)	1.232122625	-0.135883624 Hartree
34	BD(1)H16(C1) 16s(100.00%)	0.749521541	0.075800208 Hartree
35	BD(1)C1(H17) 1s(23.92%)p3.18(76.00%)d0.00(0.08%)	1.232122625	-0.135883624 Hartree
36	BD(1)H17(C1) 17s(100.00%)	0.749521541	0.075800208 Hartree
37	BD(1)C2(C3) 2s(34.68%)p1.88(65.26%)d0.00(0.06%)	0.972776926	-0.062143226 Hartree
38	BD(1)C3(C2) 3s(31.01%)p2.22(68.94%)d0.00(0.05%)	1.077214630	-0.090770422 Hartree
39	BD(1)C2(O14) 2s(30.70%)p2.25(69.14%)d0.01(0.17%)	0.686723316	0.082848502 Hartree
40	BD(1)O14(C2) 14s(42.40%)p1.35(57.30%)d0.01(0.29%)	1.318856226	-0.393056592 Hartree
41	BD(2)C2(O14) 2s(0.00%)p1.00(99.78%)d0.00(0.22%)	0.747563724	-0.114824410 Hartree
42	BD(2)O14(C2) 14s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.352196681	-0.240801004 Hartree
43	BD(1)C3(C4) 3s(34.81%)p1.87(65.14%)d0.00(0.05%)	1.014878546	-0.030626076 Hartree
44	BD(1)C4(C3) 4s(35.49%)p1.82(64.45%)d0.00(0.06%)	0.984447911	-0.015843990 Hartree
45	BD(2)C3(C4) 3s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.037158251	-0.118242688 Hartree
46	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.970811416	-0.124878609 Hartree
47	BD(1)C3(C8) 3s(34.14%)p1.93(65.81%)d0.00(0.05%)	1.020725147	-0.030902258 Hartree
48	BD(1)C8(C3) 8s(34.83%)p1.87(65.10%)d0.00(0.07%)	0.975222417	-0.008085090 Hartree
49	BD(1)C4(C5) 4s(35.64%)p1.80(64.30%)d0.00(0.06%)	0.991445399	-0.019996623 Hartree
50	BD(1)C5(C4) 5s(35.63%)p1.80(64.30%)d0.00(0.07%)	0.996461956	-0.021387648 Hartree
51	BD(1)C4(H13) 4s(28.78%)p2.47(71.15%)d0.00(0.08%)	1.241316871	-0.141365202 Hartree
52	BD(1)H13(C4) 13s(100.00%)	0.752304537	0.085281294 Hartree
53	BD(1)C5(C6) 5s(34.81%)p1.87(65.11%)d0.00(0.07%)	0.987605647	-0.028326940 Hartree
54	BD(1)C6(C5) 6s(39.21%)p1.55(60.73%)d0.00(0.06%)	1.018862919	-0.051713771 Hartree
55	BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.002251999	-0.124585730 Hartree
56	BD(2)C6(C5) 6s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.046408231	-0.151449162 Hartree
57	BD(1)C5(H12) 5s(29.48%)p2.39(70.45%)d0.00(0.07%)	1.255847331	-0.144421978 Hartree
58	BD(1)H12(C5) 12s(100.00%)	0.738508369	0.094855538 Hartree
59	BD(1)C6(C7) 6s(39.21%)p1.55(60.73%)d0.00(0.06%)	1.021838149	-0.053130379 Hartree
60	BD(1)C7(C6) 7s(34.60%)p1.89(65.32%)d0.00(0.07%)	0.985298275	-0.027073364 Hartree
61	BD(1)C6(Br11) 6s(21.54%)p3.64(78.32%)d0.01(0.14%)	0.992725307	-0.230747639 Hartree
62	BD(1)Br11(C6) 11s(13.43%)p6.41(86.03%)d0.04(0.54%)	1.024975557	-0.243134255 Hartree
63	BD(1)C7(C8) 7s(35.82%)p1.79(64.11%)d0.00(0.07%)	1.000940095	-0.017485168 Hartree
64	BD(1)C8(C7) 8s(35.70%)p1.80(64.24%)d0.00(0.06%)	0.986628226	-0.011135896 Hartree
65	BD(2)C7(C8) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.997441838	-0.123202824 Hartree
66	BD(2)C8(C7) 8s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.934308944	-0.114824255 Hartree
67	BD(1)C7(H10) 7s(29.50%)p2.39(70.43%)d0.00(0.07%)	1.257278234	-0.142067214 Hartree
68	BD(1)H10(C7) 10s(100.00%)	0.737393785	0.098942452 Hartree
69	BD(1)C8(H9) 8s(29.39%)p2.40(70.54%)d0.00(0.07%)	1.265730855	-0.133443134 Hartree
70	BD(1)H9(C8) 9s(100.00%)	0.729662147	0.115813352 Hartree
71	RY(1)C1 s(0.15%)p99.99(93.21%)d42.87(6.63%)	0.001373634	0.865875204 Hartree
72	RY(2)C1 s(32.49%)p1.66(53.99%)d0.42(13.52%)	0.000695996	1.039093819 Hartree
73	RY(3)C1 s(0.00%)p1.00(40.14%)d1.49(59.86%)	0.000301876	1.510060074 Hartree
74	RY(4)C1 s(18.99%)p2.19(41.62%)d2.07(39.39%)	0.000101056	1.328176541 Hartree
75	RY(5)C1 s(0.00%)p1.00(14.23%)d6.03(85.77%)	0.000014586	1.718912947 Hartree
76	RY(6)C1 s(21.08%)p0.08(1.74%)d3.66(77.18%)	0.000013368	2.558679744 Hartree
77	RY(7)C1 s(47.94%)p0.07(3.34%)d1.02(48.73%)	0.000010464	2.641268567 Hartree
78	RY(8)C1 s(0.00%)p1.00(45.74%)d1.19(54.26%)	0.000001254	1.283706542 Hartree
79	RY(9)C1 s(70.04%)p0.07(5.04%)d0.36(24.93%)	0.000002151	2.482696363 Hartree
80	RY(10)C1 s(9.35%)p0.13(1.21%)d9.57(89.44%)	0.000001064	2.226277167 Hartree
81	RY(1)C2 s(13.22%)p6.55(86.55%)d0.02(0.23%)	0.016275480	0.808200359 Hartree
82	RY(2)C2 s(0.23%)p99.99(53.48%)d99.99(46.29%)	0.005298723	1.575451675 Hartree
83	RY(3)C2 s(0.00%)p1.00(47.97%)d1.08(52.03%)	0.002070570	1.378309801 Hartree
84	RY(4)C2 s(2.41%)p18.86(45.53%)d21.56(52.05%)	0.001811467	1.763745087 Hartree
85	RY(5)C2 s(39.35%)p0.12(4.74%)d1.42(55.90%)	0.000761091	1.899911732 Hartree
86	RY(6)C2 s(0.00%)p1.00(18.90%)d4.29(81.10%)	0.000598002	1.680427568 Hartree
87	RY(7)C2 s(72.94%)p0.03(2.10%)d0.34(24.97%)	0.000217753	2.271143736 Hartree
88	RY(8)C2 s(68.00%)p0.11(7.58%)d0.36(24.43%)	0.000048158	3.263041948 Hartree
89	RY(9)C2 s(0.00%)p1.00(33.35%)d2.00(66.65%)	0.000035408	1.523415839 Hartree
90	RY(10)C2 s(4.05%)p0.03(0.10%)d23.69(95.85%)	0.000002007	2.255132905 Hartree
91	RY(1)C3 s(0.84%)p99.99(94.77%)d5.24(4.40%)	0.005046149	1.183844036 Hartree
92	RY(2)C3 s(3.48%)p26.49(92.30%)d1.21(4.22%)	0.004732882	1.271998724 Hartree
93	RY(3)C3 s(78.84%)p0.02(1.66%)d0.25(19.49%)	0.000720908	1.380165569 Hartree
94	RY(4)C3 s(0.00%)p1.00(0.81%)d99.99(99.19%)	0.000656820	1.913294572 Hartree
95	RY(5)C3 s(0.00%)p1.00(97.12%)d0.03(2.88%)	0.000553183	0.726959021 Hartree
96	RY(6)C3 s(0.00%)p1.00(2.09%)d46.85(97.91%)	0.000239905	1.855450945 Hartree
97	RY(7)C3 s(20.33%)p0.20(4.16%)d3.71(75.50%)	0.000123081	2.330139714 Hartree
98	RY(8)C3 s(64.03%)p0.05(2.96%)d0.52(33.00%)	0.000059001	3.426443827 Hartree
99	RY(9)C3 s(29.90%)p0.14(4.25%)d2.20(65.85%)	0.000026738	2.857279362 Hartree
100	RY(10)C3 s(2.61%)p0.00(0.00%)d37.37(97.39%)	0.000000960	2.331036732 Hartree
101	RY(1)C4 s(0.08%)p99.99(92.65%)d93.89(7.27%)	0.004312735	1.258583705 Hartree
102	RY(2)C4 s(0.50%)p99.99(96.71%)d5.57(2.79%)	0.001849833	0.827418332 Hartree
103	RY(3)C4 s(0.00%)p1.00(5.62%)d16.78(94.38%)	0.000738536	1.852547277 Hartree
104	RY(4)C4 s(0.00%)p1.00(86.32%)d0.16(13.68%)	0.000421666	0.748543632 Hartree
105	RY(5)C4 s(93.53%)p0.01(1.33%)d0.05(5.14%)	0.000107966	1.231929723 Hartree
106	RY(6)C4 s(6.89%)p0.33(2.26%)d13.18(90.84%)	0.000098660	2.418847992 Hartree
107	RY(7)C4 s(66.43%)p0.04(2.38%)d0.47(31.19%)	0.000031655	3.259623792 Hartree
108	RY(8)C4 s(31.13%)p0.15(4.63%)d2.06(64.24%)	0.000022584	2.864755474 Hartree
109	RY(9)C4 s(0.00%)p1.00(8.10%)d11.35(91.90%)	0.000013523	1.718858530 Hartree
110	RY(10)C4 s(1.53%)p0.09(0.14%)d64.12(98.32%)	0.000003386	2.320554375 Hartree
111	RY(1)C5 s(0.10%)p99.99(94.96%)d48.04(4.93%)	0.005259418	1.163793029 Hartree
112	RY(2)C5 s(0.50%)p99.99(97.35%)d4.34(2.15%)	0.002711158	0.727069327 Hartree
113	RY(3)C5 s(0.00%)p1.00(64.94%)d0.54(35.06%)	0.000828486	1.049388871 Hartree
114	RY(4)C5 s(84.12%)p0.00(0.25%)d0.19(15.63%)	0.000441944	1.268788925 Hartree
115	RY(5)C5 s(0.00%)p1.00(31.28%)d2.20(68.72%)	0.000400811	1.485364507 Hartree
116	RY(6)C5 s(16.39%)p0.12(1.96%)d4.98(81.64%)	0.000103533	2.227376431 Hartree
117	RY(7)C5 s(93.26%)p0.00(0.13%)d0.07(6.61%)	0.000049232	4.012124943 Hartree
118	RY(8)C5 s(0.00%)p1.00(3.82%)d25.17(96.18%)	0.000025596	1.753539222 Hartree
119	RY(9)C5 s(5.48%)p1.00(5.45%)d16.25(89.07%)	0.000023897	2.223262288 Hartree
120	RY(10)C5 s(0.22%)p0.07(0.01%)d99.99(99.76%)	0.000001825	2.277557383 Hartree
121	RY(1)C6 s(0.00%)p1.00(96.07%)d0.04(3.93%)	0.006277132	0.805833043 Hartree
122	RY(2)C6 s(0.17%)p99.99(91.56%)d49.93(8.27%)	0.005867754	1.127450473 Hartree
123	RY(3)C6 s(0.00%)p1.00(56.39%)d0.77(43.61%)	0.001994399	1.111233013 Hartree
124	RY(4)C6 s(0.00%)p1.00(0.22%)d99.99(99.78%)	0.000797444	1.912021231 Hartree
125	RY(5)C6 s(0.06%)p64.10(3.98%)d99.99(95.96%)	0.000396228	2.354770373 Hartree
126	RY(6)C6 s(60.75%)p0.07(4.07%)d0.58(35.18%)	0.000317346	1.275652057 Hartree
127	RY(7)C6 s(39.31%)p0.10(4.04%)d1.44(56.65%)	0.000077903	1.975241749 Hartree
128	RY(8)C6 s(94.56%)p0.01(0.50%)d0.05(4.94%)	0.000038421	3.943866920 Hartree
129	RY(9)C6 s(0.00%)p1.00(43.42%)d1.30(56.58%)	0.000016730	1.306916916 Hartree
130	RY(10)C6 s(5.19%)p0.00(0.00%)d18.26(94.81%)	0.000001730	2.341529006 Hartree
131	RY(1)C7 s(0.15%)p99.99(94.89%)d33.88(4.96%)	0.005142001	1.154512818 Hartree
132	RY(2)C7 s(0.37%)p99.99(96.77%)d7.83(2.87%)	0.002520587	0.754575284 Hartree
133	RY(3)C7 s(0.00%)p1.00(57.45%)d0.74(42.55%)	0.000787144	1.156485130 Hartree
134	RY(4)C7 s(87.29%)p0.01(0.44%)d0.14(12.28%)	0.000409387	1.258888433 Hartree
135	RY(5)C7 s(0.00%)p1.00(38.25%)d1.61(61.75%)	0.000330088	1.388847336 Hartree
136	RY(6)C7 s(11.61%)p0.20(2.34%)d7.41(86.05%)	0.000132837	2.292739425 Hartree
137	RY(7)C7 s(96.46%)p0.00(0.16%)d0.04(3.38%)	0.000048271	4.051530660 Hartree
138	RY(8)C7 s(0.00%)p1.00(4.34%)d22.03(95.66%)	0.000025406	1.752936995 Hartree
139	RY(9)C7 s(4.06%)p1.35(5.50%)d22.26(90.44%)	0.000020152	2.126776843 Hartree
140	RY(10)C7 s(0.15%)p0.27(0.04%)d99.99(99.81%)	0.000001667	2.289338008 Hartree
141	RY(1)C8 s(0.02%)p99.99(95.40%)d99.99(4.58%)	0.005484314	1.214686531 Hartree
142	RY(2)C8 s(0.59%)p99.99(96.89%)d4.27(2.52%)	0.003030669	0.807988725 Hartree
143	RY(3)C8 s(0.00%)p1.00(16.89%)d4.92(83.11%)	0.000698364	1.708431829 Hartree
144	RY(4)C8 s(0.00%)p1.00(72.12%)d0.39(27.88%)	0.000322134	0.929472694 Hartree
145	RY(5)C8 s(80.67%)p0.02(1.33%)d0.22(18.01%)	0.000178108	1.342397657 Hartree
146	RY(6)C8 s(18.94%)p0.02(0.42%)d4.26(80.63%)	0.000109680	2.283766806 Hartree
147	RY(7)C8 s(53.88%)p0.04(2.32%)d0.81(43.80%)	0.000030320	3.300921661 Hartree
148	RY(8)C8 s(42.55%)p0.09(3.68%)d1.26(53.77%)	0.000023446	2.924680739 Hartree
149	RY(9)C8 s(0.00%)p1.00(11.04%)d8.06(88.96%)	0.000004373	1.697396128 Hartree
150	RY(10)C8 s(3.43%)p0.02(0.07%)d28.12(96.50%)	0.000002545	2.315495673 Hartree
151	RY(1)H9 s(100.00%)	0.001788968	0.603200636 Hartree
152	RY(1)H10 s(100.00%)	0.001011448	0.572082959 Hartree
153	RY(1)Br11 s(0.00%)p1.00(19.78%)d4.05(80.22%)	0.002479310	0.529075997 Hartree
154	RY(2)Br11 s(0.00%)p1.00(40.46%)d1.47(59.54%)	0.001122575	0.658811214 Hartree
155	RY(3)Br11 s(13.56%)p4.67(63.32%)d1.71(23.13%)	0.000443860	0.484822091 Hartree
156	RY(4)Br11 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000082600	0.472140296 Hartree
157	RY(5)Br11 s(11.02%)p0.34(3.74%)d7.74(85.24%)	0.000056741	0.818433122 Hartree
158	RY(6)Br11 s(1.88%)p27.76(52.21%)d24.41(45.91%)	0.000015871	0.820459831 Hartree
159	RY(7)Br11 s(21.62%)p0.90(19.41%)d2.73(58.97%)	0.000016699	1.391673633 Hartree
160	RY(8)Br11 s(0.00%)p1.00(80.18%)d0.25(19.82%)	0.000012670	0.582874578 Hartree
161	RY(9)Br11 s(73.34%)p0.29(21.02%)d0.08(5.63%)	0.000009269	1.039572087 Hartree
162	RY(10)Br11 s(80.12%)p0.01(0.55%)d0.24(19.34%)	0.000007306	1.253136929 Hartree
163	RY(11)Br11 s(98.63%)p0.00(0.04%)d0.01(1.33%)	0.000000247	24.860102609 Hartree
164	RY(12)Br11 s(99.65%)p0.00(0.00%)d0.00(0.35%)	0.000000085	55.377391772 Hartree
165	RY(1)H12 s(100.00%)	0.001023160	0.568808933 Hartree
166	RY(1)H13 s(100.00%)	0.000813814	0.626694964 Hartree
167	RY(1)O14 s(0.07%)p99.99(98.33%)d24.62(1.61%)	0.002068905	1.171433201 Hartree
168	RY(2)O14 s(0.00%)p1.00(95.26%)d0.05(4.74%)	0.000338162	1.027675495 Hartree
169	RY(3)O14 s(42.91%)p0.97(41.51%)d0.36(15.59%)	0.000147950	1.757595365 Hartree
170	RY(4)O14 s(53.56%)p0.69(36.97%)d0.18(9.47%)	0.000046678	1.483012615 Hartree
171	RY(5)O14 s(76.86%)p0.02(1.48%)d0.28(21.66%)	0.000036033	3.112287389 Hartree
172	RY(6)O14 s(6.74%)p2.04(13.77%)d11.79(79.49%)	0.000017736	2.067866790 Hartree
173	RY(7)O14 s(0.00%)p1.00(1.24%)d79.68(98.76%)	0.000008989	1.808531103 Hartree
174	RY(8)O14 s(0.00%)p1.00(3.78%)d25.45(96.22%)	0.000001053	2.000773522 Hartree
175	RY(9)O14 s(4.66%)p0.06(0.28%)d20.40(95.06%)	0.000001926	2.026456983 Hartree
176	RY(10)O14 s(15.24%)p0.54(8.16%)d5.03(76.60%)	0.000000479	3.064121339 Hartree
177	RY(1)H15 s(100.00%)	0.001497387	0.645454187 Hartree
178	RY(1)H16 s(100.00%)	0.000725600	0.666762278 Hartree
179	RY(1)H17 s(100.00%)	0.000725600	0.666762278 Hartree

Natural Bond Orbitals

Display Range		- / 179
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999997138	-10.195678656 Hartree
2	CR(1)C2	2	1.999996972	-10.283274117 Hartree
3	CR(1)C3	3	1.999998070	-10.212218741 Hartree
4	CR(1)C4	4	1.999997891	-10.218405041 Hartree
5	CR(1)C5	5	1.999997832	-10.216130807 Hartree
6	CR(1)C6	6	1.999997677	-10.262066791 Hartree
7	CR(1)C7	7	1.999997818	-10.214090060 Hartree
8	CR(1)C8	8	1.999997818	-10.210687471 Hartree
9	CR(1)Br11	9	1.999999905	-50.751968398 Hartree
10	CR(2)Br11	10	2.000000000	-475.034975899 Hartree
11	CR(3)Br11	11	1.999938138	-27.578142319 Hartree
12	CR(4)Br11	12	1.999999949	-22.398856055 Hartree
13	CR(5)Br11	13	1.999989121	-40.533273713 Hartree
14	CR(6)Br11	14	1.999999707	-22.410528186 Hartree
15	CR(7)Br11	15	1.999961386	-40.538184540 Hartree
16	CR(8)Br11	16	1.999999952	-22.399270127 Hartree
17	CR(9)Br11	17	1.999997918	-40.533480818 Hartree
18	CR(10)Br11	18	1.999995902	-2.658734609 Hartree
19	CR(11)Br11	19	1.999998025	-2.648620620 Hartree
20	CR(12)Br11	20	1.999997826	-2.659074186 Hartree
21	CR(13)Br11	21	1.999987527	-2.658919797 Hartree
22	CR(14)Br11	22	1.999994169	-2.652298050 Hartree
23	CR(1)O14	23	1.999999102	-19.141526241 Hartree
24	LP(1)Br11	24	1.994905929	-0.687634927 Hartree
25	LP(2)Br11	25	1.975868023	-0.292021190 Hartree
26	LP(3)Br11	26	1.929546220	-0.290864692 Hartree
27	LP(1)O14	27	1.978133800	-0.547814336 Hartree
28	LP(2)O14	28	1.889207671	-0.258696867 Hartree
29	BD(1)C1-C2	29, 30	1.991123914	-0.562962880 Hartree
30	BD(1)C1-H15	31, 32	1.988717749	-0.480392226 Hartree
31	BD(1)C1-H16	33, 34	1.975541599	-0.488578911 Hartree
32	BD(1)C1-H17	35, 36	1.975541599	-0.488578911 Hartree
33	BD(1)C2-C3	37, 38	1.981835135	-0.578545177 Hartree
34	BD(1)C2-O14	39, 40	1.995928694	-0.902528109 Hartree
35	BD(2)C2-O14	41, 42	1.972039468	-0.372376133 Hartree
36	BD(1)C3-C4	43, 44	1.977596683	-0.603594347 Hartree
37	BD(2)C3-C4	45, 46	1.638680463	-0.261945587 Hartree
38	BD(1)C3-C8	47, 48	1.975376866	-0.594896108 Hartree
39	BD(1)C4-C5	49, 50	1.972164464	-0.605367099 Hartree
40	BD(1)C4-H13	51, 52	1.980964002	-0.506946739 Hartree
41	BD(1)C5-C6	53, 54	1.982147403	-0.630147057 Hartree
42	BD(2)C5-C6	55, 56	1.668443579	-0.278504823 Hartree
43	BD(1)C5-H12	57, 58	1.981614549	-0.505050137 Hartree
44	BD(1)C6-C7	59, 60	1.982289825	-0.628059121 Hartree
45	BD(1)C6-Br11	61, 62	1.986336329	-0.559232147 Hartree
46	BD(1)C7-C8	63, 64	1.972509817	-0.603377466 Hartree
47	BD(2)C7-C8	65, 66	1.652912705	-0.261969452 Hartree
48	BD(1)C7-H10	67, 68	1.981521916	-0.502009003 Hartree
49	BD(1)C8-H9	69, 70	1.979753556	-0.490881969 Hartree
50	BD*(1)C1-C2		0.052326014	0.380173140 Hartree
51	BD*(1)C1-H15		0.004404760	0.456530913 Hartree
52	BD*(1)C1-H16		0.006102567	0.428495495 Hartree
53	BD*(1)C1-H17		0.006102567	0.428495495 Hartree
54	BD*(1)C2-C3		0.068156421	0.425631528 Hartree
55	BD*(1)C2-O14		0.009650848	0.592320019 Hartree
56	BD*(2)C2-O14		0.127720937	0.016750719 Hartree
57	BD*(1)C3-C4		0.021729774	0.557124281 Hartree
58	BD*(2)C3-C4		0.369289204	0.018824290 Hartree
59	BD*(1)C3-C8		0.020570698	0.555908761 Hartree
60	BD*(1)C4-C5		0.015742891	0.563982828 Hartree
61	BD*(1)C4-H13		0.012657406	0.450862830 Hartree
62	BD*(1)C5-C6		0.024321163	0.550106346 Hartree
63	BD*(2)C5-C6		0.380216650	0.002469931 Hartree
64	BD*(1)C5-H12		0.012741151	0.455483697 Hartree
65	BD*(1)C6-C7		0.024846599	0.547855377 Hartree
66	BD*(1)C6-Br11		0.031364536	0.085350254 Hartree
67	BD*(1)C7-C8		0.015058504	0.574756401 Hartree
68	BD*(2)C7-C8		0.278838077	0.023942373 Hartree
69	BD*(1)C7-H10		0.013150104	0.458884241 Hartree
70	BD*(1)C8-H9		0.015639445	0.473252186 Hartree
71	RY(1)C1	71	0.001373634	0.865875204 Hartree
72	RY(2)C1	72	0.000695996	1.039093819 Hartree
73	RY(3)C1	73	0.000301876	1.510060074 Hartree
74	RY(4)C1	74	0.000101056	1.328176541 Hartree
75	RY(5)C1	75	0.000014586	1.718912947 Hartree
76	RY(6)C1	76	0.000013368	2.558679744 Hartree
77	RY(7)C1	77	0.000010464	2.641268567 Hartree
78	RY(8)C1	78	0.000001254	1.283706542 Hartree
79	RY(9)C1	79	0.000002151	2.482696363 Hartree
80	RY(10)C1	80	0.000001064	2.226277167 Hartree
81	RY(1)C2	81	0.016275480	0.808200359 Hartree
82	RY(2)C2	82	0.005298723	1.575451675 Hartree
83	RY(3)C2	83	0.002070570	1.378309801 Hartree
84	RY(4)C2	84	0.001811467	1.763745087 Hartree
85	RY(5)C2	85	0.000761091	1.899911732 Hartree
86	RY(6)C2	86	0.000598002	1.680427568 Hartree
87	RY(7)C2	87	0.000217753	2.271143736 Hartree
88	RY(8)C2	88	0.000048158	3.263041948 Hartree
89	RY(9)C2	89	0.000035408	1.523415839 Hartree
90	RY(10)C2	90	0.000002007	2.255132905 Hartree
91	RY(1)C3	91	0.005046149	1.183844036 Hartree
92	RY(2)C3	92	0.004732882	1.271998724 Hartree
93	RY(3)C3	93	0.000720908	1.380165569 Hartree
94	RY(4)C3	94	0.000656820	1.913294572 Hartree
95	RY(5)C3	95	0.000553183	0.726959021 Hartree
96	RY(6)C3	96	0.000239905	1.855450945 Hartree
97	RY(7)C3	97	0.000123081	2.330139714 Hartree
98	RY(8)C3	98	0.000059001	3.426443827 Hartree
99	RY(9)C3	99	0.000026738	2.857279362 Hartree
100	RY(10)C3	100	0.000000960	2.331036732 Hartree
101	RY(1)C4	101	0.004312735	1.258583705 Hartree
102	RY(2)C4	102	0.001849833	0.827418332 Hartree
103	RY(3)C4	103	0.000738536	1.852547277 Hartree
104	RY(4)C4	104	0.000421666	0.748543632 Hartree
105	RY(5)C4	105	0.000107966	1.231929723 Hartree
106	RY(6)C4	106	0.000098660	2.418847992 Hartree
107	RY(7)C4	107	0.000031655	3.259623792 Hartree
108	RY(8)C4	108	0.000022584	2.864755474 Hartree
109	RY(9)C4	109	0.000013523	1.718858530 Hartree
110	RY(10)C4	110	0.000003386	2.320554375 Hartree
111	RY(1)C5	111	0.005259418	1.163793029 Hartree
112	RY(2)C5	112	0.002711158	0.727069327 Hartree
113	RY(3)C5	113	0.000828486	1.049388871 Hartree
114	RY(4)C5	114	0.000441944	1.268788925 Hartree
115	RY(5)C5	115	0.000400811	1.485364507 Hartree
116	RY(6)C5	116	0.000103533	2.227376431 Hartree
117	RY(7)C5	117	0.000049232	4.012124943 Hartree
118	RY(8)C5	118	0.000025596	1.753539222 Hartree
119	RY(9)C5	119	0.000023897	2.223262288 Hartree
120	RY(10)C5	120	0.000001825	2.277557383 Hartree
121	RY(1)C6	121	0.006277132	0.805833043 Hartree
122	RY(2)C6	122	0.005867754	1.127450473 Hartree
123	RY(3)C6	123	0.001994399	1.111233013 Hartree
124	RY(4)C6	124	0.000797444	1.912021231 Hartree
125	RY(5)C6	125	0.000396228	2.354770373 Hartree
126	RY(6)C6	126	0.000317346	1.275652057 Hartree
127	RY(7)C6	127	0.000077903	1.975241749 Hartree
128	RY(8)C6	128	0.000038421	3.943866920 Hartree
129	RY(9)C6	129	0.000016730	1.306916916 Hartree
130	RY(10)C6	130	0.000001730	2.341529006 Hartree
131	RY(1)C7	131	0.005142001	1.154512818 Hartree
132	RY(2)C7	132	0.002520587	0.754575284 Hartree
133	RY(3)C7	133	0.000787144	1.156485130 Hartree
134	RY(4)C7	134	0.000409387	1.258888433 Hartree
135	RY(5)C7	135	0.000330088	1.388847336 Hartree
136	RY(6)C7	136	0.000132837	2.292739425 Hartree
137	RY(7)C7	137	0.000048271	4.051530660 Hartree
138	RY(8)C7	138	0.000025406	1.752936995 Hartree
139	RY(9)C7	139	0.000020152	2.126776843 Hartree
140	RY(10)C7	140	0.000001667	2.289338008 Hartree
141	RY(1)C8	141	0.005484314	1.214686531 Hartree
142	RY(2)C8	142	0.003030669	0.807988725 Hartree
143	RY(3)C8	143	0.000698364	1.708431829 Hartree
144	RY(4)C8	144	0.000322134	0.929472694 Hartree
145	RY(5)C8	145	0.000178108	1.342397657 Hartree
146	RY(6)C8	146	0.000109680	2.283766806 Hartree
147	RY(7)C8	147	0.000030320	3.300921661 Hartree
148	RY(8)C8	148	0.000023446	2.924680739 Hartree
149	RY(9)C8	149	0.000004373	1.697396128 Hartree
150	RY(10)C8	150	0.000002545	2.315495673 Hartree
151	RY(1)H9	151	0.001788968	0.603200636 Hartree
152	RY(1)H10	152	0.001011448	0.572082959 Hartree
153	RY(1)Br11	153	0.002479310	0.529075997 Hartree
154	RY(2)Br11	154	0.001122575	0.658811214 Hartree
155	RY(3)Br11	155	0.000443860	0.484822091 Hartree
156	RY(4)Br11	156	0.000082600	0.472140296 Hartree
157	RY(5)Br11	157	0.000056741	0.818433122 Hartree
158	RY(6)Br11	158	0.000015871	0.820459831 Hartree
159	RY(7)Br11	159	0.000016699	1.391673633 Hartree
160	RY(8)Br11	160	0.000012670	0.582874578 Hartree
161	RY(9)Br11	161	0.000009269	1.039572087 Hartree
162	RY(10)Br11	162	0.000007306	1.253136929 Hartree
163	RY(11)Br11	163	0.000000247	24.860102609 Hartree
164	RY(12)Br11	164	0.000000085	55.377391772 Hartree
165	RY(1)H12	165	0.001023160	0.568808933 Hartree
166	RY(1)H13	166	0.000813814	0.626694964 Hartree
167	RY(1)O14	167	0.002068905	1.171433201 Hartree
168	RY(2)O14	168	0.000338162	1.027675495 Hartree
169	RY(3)O14	169	0.000147950	1.757595365 Hartree
170	RY(4)O14	170	0.000046678	1.483012615 Hartree
171	RY(5)O14	171	0.000036033	3.112287389 Hartree
172	RY(6)O14	172	0.000017736	2.067866790 Hartree
173	RY(7)O14	173	0.000008989	1.808531103 Hartree
174	RY(8)O14	174	0.000001053	2.000773522 Hartree
175	RY(9)O14	175	0.000001926	2.026456983 Hartree
176	RY(10)O14	176	0.000000479	3.064121339 Hartree
177	RY(1)H15	177	0.001497387	0.645454187 Hartree
178	RY(1)H16	178	0.000725600	0.666762278 Hartree
179	RY(1)H17	179	0.000725600	0.666762278 Hartree

Quote

THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL

WebMO Job Summary

115860: C8H7OBr 4'-bromoacetophenone, 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

Quote