WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H10Br(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-2767.9710412 Hartree
Dipole Moment	3.8751 Debye
Server	batch (361586)
CPU time	73.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.9553396	0.09857951797
b	1.7330763	0.05780920279
c	1.3088279	0.04365779942

Atom	Symbol	Charge
1	C	0.159756
2	C	-0.315297
3	Br	0.157744
4	H	0.272476
5	H	0.273324
6	C	-0.325943
7	C	-0.485922
8	H	0.181413
9	H	0.195994
10	H	0.216248
11	H	0.229878
12	H	0.237100
13	C	-0.502007
14	H	0.224362
15	H	0.243792
16	H	0.237082

Display Range		- / 125
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-483.13437 Hartree
2	-	2	-62.09604 Hartree
3	-	2	-56.61649 Hartree
4	-	2	-56.61282 Hartree
5	-	2	-56.61170 Hartree
6	-	2	-10.49589 Hartree
7	-	2	-10.45940 Hartree
8	-	2	-10.39010 Hartree
9	-	2	-10.38359 Hartree
10	-	2	-10.34336 Hartree
11	-	2	-8.80664 Hartree
12	-	2	-6.76133 Hartree
13	-	2	-6.74874 Hartree
14	-	2	-6.74480 Hartree
15	-	2	-2.87686 Hartree
16	-	2	-2.87420 Hartree
17	-	2	-2.87103 Hartree
18	-	2	-2.86101 Hartree
19	-	2	-2.86081 Hartree
20	-	2	-1.08429 Hartree
21	-	2	-0.98126 Hartree
22	-	2	-0.93126 Hartree
23	-	2	-0.89074 Hartree
24	-	2	-0.82711 Hartree
25	-	2	-0.75142 Hartree
26	-	2	-0.69221 Hartree
27	-	2	-0.66088 Hartree
28	-	2	-0.65063 Hartree
29	-	2	-0.60505 Hartree
30	-	2	-0.60203 Hartree
31	-	2	-0.59280 Hartree
32	-	2	-0.57114 Hartree
33	-	2	-0.54466 Hartree
34	-	2	-0.53125 Hartree
35	-	2	-0.52970 Hartree
36	-	2	-0.50088 Hartree
37	-	2	-0.48722 Hartree
38	-	0	-0.28820 Hartree
39	-	0	-0.21660 Hartree
40	-	0	-0.08867 Hartree
41	-	0	-0.06039 Hartree
42	-	0	-0.05584 Hartree
43	-	0	-0.04195 Hartree
44	-	0	-0.02918 Hartree
45	-	0	-0.01275 Hartree
46	-	0	-0.00835 Hartree
47	-	0	0.00097 Hartree
48	-	0	0.01827 Hartree
49	-	0	0.03145 Hartree
50	-	0	0.04550 Hartree
51	-	0	0.05719 Hartree
52	-	0	0.09965 Hartree
53	-	0	0.11604 Hartree
54	-	0	0.13881 Hartree
55	-	0	0.20902 Hartree
56	-	0	0.23213 Hartree
57	-	0	0.23998 Hartree
58	-	0	0.24370 Hartree
59	-	0	0.28023 Hartree
60	-	0	0.28499 Hartree
61	-	0	0.31496 Hartree
62	-	0	0.31977 Hartree
63	-	0	0.32380 Hartree
64	-	0	0.34711 Hartree
65	-	0	0.36248 Hartree
66	-	0	0.44232 Hartree
67	-	0	0.44662 Hartree
68	-	0	0.46141 Hartree
69	-	0	0.47928 Hartree
70	-	0	0.53513 Hartree
71	-	0	0.55425 Hartree
72	-	0	0.56766 Hartree
73	-	0	0.59063 Hartree
74	-	0	0.62034 Hartree
75	-	0	0.62615 Hartree
76	-	0	0.66038 Hartree
77	-	0	0.70401 Hartree
78	-	0	0.72405 Hartree
79	-	0	0.73095 Hartree
80	-	0	0.73781 Hartree
81	-	0	0.74903 Hartree
82	-	0	0.75568 Hartree
83	-	0	0.78733 Hartree
84	-	0	0.79096 Hartree
85	-	0	0.80784 Hartree
86	-	0	0.83982 Hartree
87	-	0	0.84874 Hartree
88	-	0	0.96968 Hartree
89	-	0	1.07176 Hartree
90	-	0	1.14929 Hartree
91	-	0	1.18424 Hartree
92	-	0	1.23209 Hartree
93	-	0	1.33522 Hartree
94	-	0	1.38031 Hartree
95	-	0	1.44013 Hartree
96	-	0	1.47410 Hartree
97	-	0	1.54617 Hartree
98	-	0	1.60938 Hartree
99	-	0	1.64456 Hartree
100	-	0	1.68848 Hartree
101	-	0	1.71193 Hartree
102	-	0	1.74016 Hartree
103	-	0	1.78678 Hartree
104	-	0	1.83429 Hartree
105	-	0	1.91031 Hartree
106	-	0	1.92583 Hartree
107	-	0	1.97823 Hartree
108	-	0	2.03750 Hartree
109	-	0	2.07027 Hartree
110	-	0	2.10087 Hartree
111	-	0	2.13549 Hartree
112	-	0	2.17553 Hartree
113	-	0	2.19321 Hartree
114	-	0	2.22995 Hartree
115	-	0	2.33463 Hartree
116	-	0	2.38743 Hartree
117	-	0	2.59020 Hartree
118	-	0	2.62708 Hartree
119	-	0	3.90547 Hartree
120	-	0	4.04035 Hartree
121	-	0	4.06070 Hartree
122	-	0	4.17729 Hartree
123	-	0	4.36053 Hartree
124	-	0	8.44516 Hartree
125	-	0	73.67925 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	0.22657
2	C	-0.45867
3	Br	0.30145
4	H	0.30571
5	H	0.30657
6	C	-0.52727
7	C	-0.70497
8	H	0.24661
9	H	0.25459
10	H	0.28280
11	H	0.30036
12	H	0.31659
13	C	-0.74125
14	H	0.28560
15	H	0.31049
16	H	0.29480

Display Range		- / 125
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994815	-10.495852668 Hartree
2	C1 Val(2s)	0.979857715	-0.400844316 Hartree
3	C1 Ryd(3s)	0.002028007	0.886517729 Hartree
4	C1 Ryd(4s)	0.000061046	4.160399308 Hartree
5	C1 Val(2p)	0.820992576	-0.314075139 Hartree
6	C1 Ryd(3p)	0.004866888	0.609839889 Hartree
7	C1 Val(2p)	1.026783434	-0.293409176 Hartree
8	C1 Ryd(3p)	0.004373076	0.690407325 Hartree
9	C1 Val(2p)	0.926216891	-0.316458873 Hartree
10	C1 Ryd(3p)	0.003099308	0.551627533 Hartree
11	C1 Ryd(3d)	0.001339535	1.898316441 Hartree
12	C1 Ryd(3d)	0.000893017	1.957103361 Hartree
13	C1 Ryd(3d)	0.000802735	1.871665833 Hartree
14	C1 Ryd(3d)	0.001014450	1.927268233 Hartree
15	C1 Ryd(3d)	0.001103128	1.796806562 Hartree
16	C2 Cor(1s)	1.999993741	-10.459356259 Hartree
17	C2 Val(2s)	1.133823484	-0.464684239 Hartree
18	C2 Ryd(3s)	0.001367416	0.939341357 Hartree
19	C2 Ryd(4s)	0.000020603	3.991676555 Hartree
20	C2 Val(2p)	1.006348096	-0.347574354 Hartree
21	C2 Ryd(3p)	0.002535592	0.432510575 Hartree
22	C2 Val(2p)	1.245799975	-0.338174963 Hartree
23	C2 Ryd(3p)	0.004169992	0.597793371 Hartree
24	C2 Val(2p)	1.054619018	-0.329991525 Hartree
25	C2 Ryd(3p)	0.002912796	0.399091892 Hartree
26	C2 Ryd(3d)	0.001125814	1.737526078 Hartree
27	C2 Ryd(3d)	0.001899378	1.892298077 Hartree
28	C2 Ryd(3d)	0.001550991	1.924991074 Hartree
29	C2 Ryd(3d)	0.000795209	1.661249451 Hartree
30	C2 Ryd(3d)	0.001707845	1.653531577 Hartree
31	Br3 Cor(2s)	1.999999912	-50.796022377 Hartree
32	Br3 Cor(1s)	2.000000000	-475.210122327 Hartree
33	Br3 Cor(3s)	1.999861914	-27.998360542 Hartree
34	Br3 Val(4s)	1.906464727	-0.936835735 Hartree
35	Br3 Ryd(5s)	0.001261725	0.400080446 Hartree
36	Br3 Ryd(6s)	0.000027297	2.516023210 Hartree
37	Br3 Ryd(7s)	0.000003735	40.028725009 Hartree
38	Br3 Ryd(8s)	0.000000454	40.789486642 Hartree
39	Br3 Cor(2p)	1.999999787	-23.740433610 Hartree
40	Br3 Cor(3p)	1.999980750	-39.627997468 Hartree
41	Br3 Val(4p)	1.449034547	-0.467220546 Hartree
42	Br3 Ryd(5p)	0.001108597	0.459290117 Hartree
43	Br3 Cor(2p)	1.999999899	-23.733967646 Hartree
44	Br3 Cor(3p)	1.999990626	-39.625119945 Hartree
45	Br3 Val(4p)	1.854833610	-0.485487179 Hartree
46	Br3 Ryd(5p)	0.001023485	0.402053182 Hartree
47	Br3 Cor(2p)	1.999999842	-23.739553789 Hartree
48	Br3 Cor(3p)	1.999990586	-39.627630006 Hartree
49	Br3 Val(4p)	1.472130046	-0.463230499 Hartree
50	Br3 Ryd(5p)	0.001295537	0.366243016 Hartree
51	Br3 Cor(3d)	1.999994400	-2.867375378 Hartree
52	Br3 Ryd(4d)	0.002583615	0.542195296 Hartree
53	Br3 Cor(3d)	1.999992531	-2.872472427 Hartree
54	Br3 Ryd(4d)	0.003666827	0.608037429 Hartree
55	Br3 Cor(3d)	1.999996968	-2.866541525 Hartree
56	Br3 Ryd(4d)	0.001446586	0.461516905 Hartree
57	Br3 Cor(3d)	1.999995646	-2.867351340 Hartree
58	Br3 Ryd(4d)	0.002099678	0.475990031 Hartree
59	Br3 Cor(3d)	1.999996236	-2.870184159 Hartree
60	Br3 Ryd(4d)	0.001765852	0.498067511 Hartree
61	H4 Val(1s)	0.693623628	-0.070744582 Hartree
62	H4 Ryd(2s)	0.000668011	0.464910246 Hartree
63	H5 Val(1s)	0.692619573	-0.072183150 Hartree
64	H5 Ryd(2s)	0.000812877	0.418052023 Hartree
65	C6 Cor(1s)	1.999994086	-10.390059802 Hartree
66	C6 Val(2s)	1.045076645	-0.365949395 Hartree
67	C6 Ryd(3s)	0.001158723	1.207577358 Hartree
68	C6 Ryd(4s)	0.000048456	4.138670485 Hartree
69	C6 Val(2p)	1.118914502	-0.274892689 Hartree
70	C6 Ryd(3p)	0.001539371	0.452077786 Hartree
71	C6 Val(2p)	1.106612428	-0.254164139 Hartree
72	C6 Ryd(3p)	0.003232418	0.520532597 Hartree
73	C6 Val(2p)	1.243611926	-0.285977504 Hartree
74	C6 Ryd(3p)	0.002738459	0.562480844 Hartree
75	C6 Ryd(3d)	0.001299809	1.953655500 Hartree
76	C6 Ryd(3d)	0.000502462	1.809501037 Hartree
77	C6 Ryd(3d)	0.000917974	1.786328386 Hartree
78	C6 Ryd(3d)	0.000379540	1.943210891 Hartree
79	C6 Ryd(3d)	0.001241282	1.992601910 Hartree
80	C7 Cor(1s)	1.999994299	-10.343329317 Hartree
81	C7 Val(2s)	1.112380104	-0.352225869 Hartree
82	C7 Ryd(3s)	0.000356097	1.113790254 Hartree
83	C7 Ryd(4s)	0.000023992	4.093277183 Hartree
84	C7 Val(2p)	1.281813998	-0.252128120 Hartree
85	C7 Ryd(3p)	0.002473655	0.550355423 Hartree
86	C7 Val(2p)	1.048304693	-0.214716752 Hartree
87	C7 Ryd(3p)	0.001800554	0.414854821 Hartree
88	C7 Val(2p)	1.251740244	-0.245557385 Hartree
89	C7 Ryd(3p)	0.002032865	0.504614488 Hartree
90	C7 Ryd(3d)	0.000806214	1.871187633 Hartree
91	C7 Ryd(3d)	0.000755046	1.820510582 Hartree
92	C7 Ryd(3d)	0.000299198	1.762581220 Hartree
93	C7 Ryd(3d)	0.000808448	1.955650666 Hartree
94	C7 Ryd(3d)	0.001384717	1.998040891 Hartree
95	H8 Val(1s)	0.752754803	-0.052418627 Hartree
96	H8 Ryd(2s)	0.000635919	0.543556359 Hartree
97	H9 Val(1s)	0.744523585	-0.047501466 Hartree
98	H9 Ryd(2s)	0.000882057	0.539075984 Hartree
99	H10 Val(1s)	0.716735959	-0.023679480 Hartree
100	H10 Ryd(2s)	0.000464053	0.509236356 Hartree
101	H11 Val(1s)	0.698536938	-0.059894169 Hartree
102	H11 Ryd(2s)	0.001099601	0.496924656 Hartree
103	H12 Val(1s)	0.682152525	-0.084379953 Hartree
104	H12 Ryd(2s)	0.001259400	0.507908672 Hartree
105	C13 Cor(1s)	1.999994225	-10.383554814 Hartree
106	C13 Val(2s)	1.114155023	-0.391942070 Hartree
107	C13 Ryd(3s)	0.000578153	1.088465489 Hartree
108	C13 Ryd(4s)	0.000027819	4.057297653 Hartree
109	C13 Val(2p)	1.280684928	-0.295955742 Hartree
110	C13 Ryd(3p)	0.003078904	0.489113440 Hartree
111	C13 Val(2p)	1.062381028	-0.263984126 Hartree
112	C13 Ryd(3p)	0.002000921	0.363256303 Hartree
113	C13 Val(2p)	1.271511944	-0.292307503 Hartree
114	C13 Ryd(3p)	0.002458729	0.470894362 Hartree
115	C13 Ryd(3d)	0.000577204	1.876932648 Hartree
116	C13 Ryd(3d)	0.001112536	1.763256821 Hartree
117	C13 Ryd(3d)	0.000446216	1.777141235 Hartree
118	C13 Ryd(3d)	0.001003931	1.904144991 Hartree
119	C13 Ryd(3d)	0.001236624	1.954907020 Hartree
120	H14 Val(1s)	0.713687125	-0.065713840 Hartree
121	H14 Ryd(2s)	0.000709157	0.494004003 Hartree
122	H15 Val(1s)	0.688885024	-0.084252376 Hartree
123	H15 Ryd(2s)	0.000620783	0.496937246 Hartree
124	H16 Val(1s)	0.704713499	-0.060325056 Hartree
125	H16 Ryd(2s)	0.000483107	0.493636166 Hartree

Display Range		- / 125
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994815	-10.495852668 Hartree
2	CR(1)C2 s(100.00%)	1.999993741	-10.459356259 Hartree
3	CR(1)Br3 s(100.00%)	1.999999912	-50.796022377 Hartree
4	CR(2)Br3 s(100.00%)	2.000000000	-475.210122327 Hartree
5	CR(3)Br3 s(100.00%)	1.999861914	-27.998360542 Hartree
6	CR(4)Br3 s(0.00%)p1.00(100.00%)	1.999999787	-23.740433610 Hartree
7	CR(5)Br3 s(0.00%)p1.00(100.00%)	1.999980750	-39.627997468 Hartree
8	CR(6)Br3 s(0.00%)p1.00(100.00%)	1.999999899	-23.733967646 Hartree
9	CR(7)Br3 s(0.00%)p1.00(100.00%)	1.999990626	-39.625119945 Hartree
10	CR(8)Br3 s(0.00%)p1.00(100.00%)	1.999999842	-23.739553789 Hartree
11	CR(9)Br3 s(0.00%)p1.00(100.00%)	1.999990586	-39.627630006 Hartree
12	CR(10)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999994400	-2.867375378 Hartree
13	CR(11)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999992531	-2.872472427 Hartree
14	CR(12)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999996968	-2.866541525 Hartree
15	CR(13)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999995646	-2.867351340 Hartree
16	CR(14)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999996236	-2.870184159 Hartree
17	CR(1)C6 s(100.00%)	1.999994086	-10.390059802 Hartree
18	CR(1)C7 s(100.00%)	1.999994299	-10.343329317 Hartree
19	CR(1)C13 s(100.00%)	1.999994225	-10.383554814 Hartree
20	LP(1)Br3 s(91.08%)p0.10(8.92%)d0.00(0.00%)	1.997345995	-0.914438851 Hartree
21	LP(2)Br3 s(0.10%)p99.99(99.84%)d0.68(0.07%)	1.983731184	-0.491942859 Hartree
22	BD(1)C1(C2) 1s(31.11%)p2.21(68.81%)d0.00(0.08%)	1.019558263	-0.325998066 Hartree
23	BD(1)C2(C1) 2s(31.01%)p2.22(68.87%)d0.00(0.12%)	0.986562989	-0.307133006 Hartree
24	BD(1)C1(Br3) 1s(1.18%)p83.36(98.63%)d0.16(0.19%)	0.611227566	-0.354468898 Hartree
25	BD(1)Br3(C1) 3s(1.85%)p52.95(97.92%)d0.13(0.23%)	1.533222010	-0.476335183 Hartree
26	BD(1)C1(C6) 1s(34.50%)p1.90(65.45%)d0.00(0.05%)	1.062514551	-0.312079169 Hartree
27	BD(1)C6(C1) 6s(26.80%)p2.73(73.12%)d0.00(0.08%)	0.949341220	-0.256173061 Hartree
28	BD(1)C1(C13) 1s(33.54%)p1.98(66.40%)d0.00(0.05%)	1.062216945	-0.319067737 Hartree
29	BD(1)C13(C1) 13s(27.76%)p2.60(72.16%)d0.00(0.09%)	0.938496781	-0.257943110 Hartree
30	BD(1)C2(Br3) 2s(9.18%)p9.88(90.64%)d0.02(0.19%)	0.853693133	-0.403647762 Hartree
31	BD(1)Br3(C2) 3s(7.00%)p13.22(92.52%)d0.07(0.48%)	1.180043410	-0.461063039 Hartree
32	BD(1)C2(H4) 2s(30.01%)p2.33(69.90%)d0.00(0.09%)	1.305094294	-0.374920663 Hartree
33	BD(1)H4(C2) 4s(100.00%)	0.693618944	-0.069195808 Hartree
34	BD(1)C2(H5) 2s(29.82%)p2.35(70.09%)d0.00(0.09%)	1.305201079	-0.375411379 Hartree
35	BD(1)H5(C2) 5s(100.00%)	0.692613781	-0.070485088 Hartree
36	BD(1)C6(C7) 6s(29.59%)p2.38(70.37%)d0.00(0.04%)	1.057443575	-0.267346343 Hartree
37	BD(1)C7(C6) 7s(26.83%)p2.72(73.11%)d0.00(0.06%)	0.935956636	-0.218524859 Hartree
38	BD(1)C6(H11) 6s(22.99%)p3.35(76.92%)d0.00(0.08%)	1.272854820	-0.316409874 Hartree
39	BD(1)H11(C6) 11s(100.00%)	0.698533021	-0.058487964 Hartree
40	BD(1)C6(H12) 6s(20.65%)p3.84(79.25%)d0.00(0.10%)	1.240363597	-0.322047977 Hartree
41	BD(1)H12(C6) 12s(100.00%)	0.682146664	-0.082670115 Hartree
42	BD(1)C7(H8) 7s(24.28%)p3.12(75.64%)d0.00(0.09%)	1.242188008	-0.276263514 Hartree
43	BD(1)H8(C7) 8s(100.00%)	0.752754695	-0.052196436 Hartree
44	BD(1)C7(H9) 7s(24.38%)p3.10(75.54%)d0.00(0.08%)	1.250527820	-0.276902209 Hartree
45	BD(1)H9(C7) 9s(100.00%)	0.744522839	-0.046910705 Hartree
46	BD(1)C7(H10) 7s(24.49%)p3.08(75.43%)d0.00(0.08%)	1.271635878	-0.274067312 Hartree
47	BD(1)H10(C7) 10s(100.00%)	0.716735942	-0.023587614 Hartree
48	BD(1)C13(H14) 13s(25.20%)p2.97(74.72%)d0.00(0.08%)	1.273240200	-0.319673794 Hartree
49	BD(1)H14(C13) 14s(100.00%)	0.713686931	-0.065407099 Hartree
50	BD(1)C13(H15) 13s(22.30%)p3.48(77.61%)d0.00(0.09%)	1.247190046	-0.325716260 Hartree
51	BD(1)H15(C13) 15s(100.00%)	0.688884267	-0.083643327 Hartree
52	BD(1)C13(H16) 13s(24.73%)p3.04(75.19%)d0.00(0.08%)	1.276781250	-0.319669499 Hartree
53	BD(1)H16(C13) 16s(100.00%)	0.704713264	-0.059982629 Hartree
54	RY(1)C1 s(21.23%)p3.33(70.66%)d0.38(8.11%)	0.007802068	0.700017694 Hartree
55	RY(2)C1 s(0.22%)p99.99(95.89%)d17.81(3.89%)	0.003974384	0.781664397 Hartree
56	RY(3)C1 s(2.03%)p47.99(97.28%)d0.34(0.69%)	0.003122646	0.643268325 Hartree
57	RY(4)C1 s(13.69%)p0.06(0.83%)d6.24(85.48%)	0.001115973	1.628382684 Hartree
58	RY(5)C1 s(2.61%)p0.57(1.49%)d36.79(95.91%)	0.000703241	2.030769423 Hartree
59	RY(6)C1 s(0.01%)p29.01(0.30%)d99.99(99.69%)	0.000567010	1.713786012 Hartree
60	RY(7)C1 s(0.16%)p25.35(4.04%)d99.99(95.80%)	0.000343226	1.966826830 Hartree
61	RY(8)C1 s(62.79%)p0.28(17.58%)d0.31(19.63%)	0.000273737	1.631598966 Hartree
62	RY(9)C1 s(57.87%)p0.20(11.81%)d0.52(30.31%)	0.000010975	2.476060342 Hartree
63	RY(10)C1 s(39.06%)p0.02(0.83%)d1.54(60.11%)	0.000001222	2.764403910 Hartree
64	RY(1)C2 s(0.10%)p99.99(93.94%)d59.59(5.96%)	0.003839964	0.701663273 Hartree
65	RY(2)C2 s(6.78%)p8.63(58.56%)d5.11(34.66%)	0.002834024	0.815380900 Hartree
66	RY(3)C2 s(0.30%)p4.32(1.29%)d99.99(98.41%)	0.000621479	1.759345277 Hartree
67	RY(4)C2 s(3.09%)p28.45(87.80%)d2.96(9.12%)	0.000457158	0.548572181 Hartree
68	RY(5)C2 s(66.89%)p0.14(9.55%)d0.35(23.56%)	0.000194363	1.208800465 Hartree
69	RY(6)C2 s(1.03%)p36.94(37.87%)d59.60(61.11%)	0.000126869	1.205613290 Hartree
70	RY(7)C2 s(11.56%)p0.10(1.18%)d7.55(87.26%)	0.000028658	1.846107093 Hartree
71	RY(8)C2 s(9.19%)p0.61(5.62%)d9.27(85.19%)	0.000012131	1.693850249 Hartree
72	RY(9)C2 s(18.79%)p0.20(3.80%)d4.12(77.40%)	0.000009371	1.843252488 Hartree
73	RY(10)C2 s(82.24%)p0.01(0.89%)d0.21(16.87%)	0.000000697	3.588112519 Hartree
74	RY(1)Br3 s(17.13%)p1.89(32.37%)d2.95(50.49%)	0.002295574	0.349732224 Hartree
75	RY(2)Br3 s(0.00%)p1.00(40.23%)d1.49(59.76%)	0.001043686	0.344367396 Hartree
76	RY(3)Br3 s(11.26%)p3.80(42.77%)d4.08(45.98%)	0.000485068	0.361044296 Hartree
77	RY(4)Br3 s(19.27%)p0.26(4.96%)d3.93(75.77%)	0.000265088	0.572266813 Hartree
78	RY(5)Br3 s(4.58%)p0.48(2.22%)d20.37(93.21%)	0.000187090	0.441674880 Hartree
79	RY(6)Br3 s(5.41%)p5.91(31.95%)d11.59(62.65%)	0.000079128	2.202804727 Hartree
80	RY(7)Br3 s(92.03%)p0.07(6.47%)d0.02(1.50%)	0.000019786	4.593203658 Hartree
81	RY(8)Br3 s(45.77%)p0.79(36.27%)d0.39(17.96%)	0.000014849	0.680194119 Hartree
82	RY(9)Br3 s(1.87%)p30.02(56.06%)d22.53(42.07%)	0.000007878	0.500378027 Hartree
83	RY(10)Br3 s(4.71%)p9.93(46.77%)d10.30(48.52%)	0.000004358	0.711633735 Hartree
84	RY(11)Br3 s(98.61%)p0.00(0.32%)d0.01(1.07%)	0.000001048	36.897331401 Hartree
85	RY(12)Br3 s(99.34%)p0.00(0.42%)d0.00(0.24%)	0.000000166	39.884083491 Hartree
86	RY(1)H4 s(100.00%)	0.000672695	0.463361472 Hartree
87	RY(1)H5 s(100.00%)	0.000818668	0.416353962 Hartree
88	RY(1)C6 s(0.01%)p99.99(96.05%)d99.99(3.94%)	0.003733758	0.627798778 Hartree
89	RY(2)C6 s(0.19%)p99.99(86.24%)d73.31(13.58%)	0.002026100	0.842687326 Hartree
90	RY(3)C6 s(26.91%)p0.98(26.26%)d1.74(46.84%)	0.000676522	1.406173855 Hartree
91	RY(4)C6 s(53.64%)p0.86(45.94%)d0.01(0.42%)	0.000414206	0.948367093 Hartree
92	RY(5)C6 s(0.96%)p4.81(4.62%)d98.25(94.42%)	0.000182884	1.650404215 Hartree
93	RY(6)C6 s(18.22%)p1.34(24.45%)d3.15(57.33%)	0.000132071	1.718134629 Hartree
94	RY(7)C6 s(0.09%)p65.11(5.68%)d99.99(94.23%)	0.000064757	1.844131712 Hartree
95	RY(8)C6 s(34.27%)p0.13(4.54%)d1.79(61.19%)	0.000033984	2.622307408 Hartree
96	RY(9)C6 s(2.60%)p1.11(2.89%)d36.34(94.51%)	0.000004054	1.685263851 Hartree
97	RY(10)C6 s(63.07%)p0.06(3.68%)d0.53(33.25%)	0.000002449	3.002361453 Hartree
98	RY(1)C7 s(3.03%)p30.87(93.39%)d1.19(3.59%)	0.002456974	0.662101991 Hartree
99	RY(2)C7 s(0.04%)p99.99(89.47%)d99.99(10.50%)	0.001799637	0.692126318 Hartree
100	RY(3)C7 s(6.63%)p13.43(89.09%)d0.64(4.28%)	0.000243826	0.513231354 Hartree
101	RY(4)C7 s(49.60%)p0.12(5.90%)d0.90(44.50%)	0.000141505	1.708033466 Hartree
102	RY(5)C7 s(24.96%)p0.21(5.25%)d2.80(69.80%)	0.000012583	1.690675352 Hartree
103	RY(6)C7 s(4.67%)p0.83(3.88%)d19.59(91.45%)	0.000009755	1.770151492 Hartree
104	RY(7)C7 s(18.15%)p0.13(2.28%)d4.38(79.57%)	0.000004379	1.764023184 Hartree
105	RY(8)C7 s(16.43%)p0.13(2.21%)d4.95(81.35%)	0.000001164	2.005533587 Hartree
106	RY(9)C7 s(16.65%)p0.44(7.26%)d4.57(76.08%)	0.000001518	2.173415146 Hartree
107	RY(10)C7 s(59.87%)p0.03(1.56%)d0.64(38.57%)	0.000000140	3.086701040 Hartree
108	RY(1)H8 s(100.00%)	0.000636026	0.543334168 Hartree
109	RY(1)H9 s(100.00%)	0.000882803	0.538485223 Hartree
110	RY(1)H10 s(100.00%)	0.000464070	0.509144490 Hartree
111	RY(1)H11 s(100.00%)	0.001103517	0.495518452 Hartree
112	RY(1)H12 s(100.00%)	0.001265261	0.506198833 Hartree
113	RY(1)C13 s(1.35%)p70.95(95.79%)d2.12(2.86%)	0.003957828	0.572926024 Hartree
114	RY(2)C13 s(0.77%)p99.99(90.52%)d11.33(8.71%)	0.000944962	0.622744973 Hartree
115	RY(3)C13 s(36.87%)p1.57(58.03%)d0.14(5.10%)	0.000396487	0.770614868 Hartree
116	RY(4)C13 s(33.89%)p0.79(26.78%)d1.16(39.33%)	0.000149986	1.402280084 Hartree
117	RY(5)C13 s(11.04%)p1.30(14.33%)d6.76(74.63%)	0.000061587	1.744754477 Hartree
118	RY(6)C13 s(15.86%)p0.03(0.53%)d5.27(83.61%)	0.000016848	2.077045913 Hartree
119	RY(7)C13 s(1.94%)p2.24(4.36%)d48.20(93.70%)	0.000010558	1.775299986 Hartree
120	RY(8)C13 s(25.52%)p0.25(6.38%)d2.67(68.10%)	0.000004965	1.674962512 Hartree
121	RY(9)C13 s(60.36%)p0.01(0.90%)d0.64(38.73%)	0.000001775	3.067249003 Hartree
122	RY(10)C13 s(12.40%)p0.22(2.70%)d6.85(84.90%)	0.000000687	2.016345341 Hartree
123	RY(1)H14 s(100.00%)	0.000709351	0.493697262 Hartree
124	RY(1)H15 s(100.00%)	0.000621540	0.496328196 Hartree
125	RY(1)H16 s(100.00%)	0.000483342	0.493293740 Hartree

Display Range		- / 125
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994815	-10.495852668 Hartree
2	CR(1)C2	2	1.999993741	-10.459356259 Hartree
3	CR(1)Br3	3	1.999999912	-50.796022377 Hartree
4	CR(2)Br3	4	2.000000000	-475.210122327 Hartree
5	CR(3)Br3	5	1.999861914	-27.998360542 Hartree
6	CR(4)Br3	6	1.999999787	-23.740433610 Hartree
7	CR(5)Br3	7	1.999980750	-39.627997468 Hartree
8	CR(6)Br3	8	1.999999899	-23.733967646 Hartree
9	CR(7)Br3	9	1.999990626	-39.625119945 Hartree
10	CR(8)Br3	10	1.999999842	-23.739553789 Hartree
11	CR(9)Br3	11	1.999990586	-39.627630006 Hartree
12	CR(10)Br3	12	1.999994400	-2.867375378 Hartree
13	CR(11)Br3	13	1.999992531	-2.872472427 Hartree
14	CR(12)Br3	14	1.999996968	-2.866541525 Hartree
15	CR(13)Br3	15	1.999995646	-2.867351340 Hartree
16	CR(14)Br3	16	1.999996236	-2.870184159 Hartree
17	CR(1)C6	17	1.999994086	-10.390059802 Hartree
18	CR(1)C7	18	1.999994299	-10.343329317 Hartree
19	CR(1)C13	19	1.999994225	-10.383554814 Hartree
20	LP(1)Br3	20	1.997345995	-0.914438851 Hartree
21	LP(2)Br3	21	1.983731184	-0.491942859 Hartree
22	BD(1)C1-C2	22, 23	1.987091571	-0.829911258 Hartree
23	BD(1)C1-Br3	24, 25	1.891870469	-0.543033095 Hartree
24	BD(1)C1-C6	26, 27	1.984482410	-0.781411502 Hartree
25	BD(1)C1-C13	28, 29	1.986961337	-0.783536281 Hartree
26	BD(1)C2-Br3	30, 31	1.942177713	-0.666552586 Hartree
27	BD(1)C2-H4	32, 33	1.986712683	-0.721662731 Hartree
28	BD(1)C2-H5	34, 35	1.986965128	-0.721158110 Hartree
29	BD(1)C6-C7	36, 37	1.987758420	-0.699651502 Hartree
30	BD(1)C6-H11	38, 39	1.959030154	-0.651134368 Hartree
31	BD(1)C6-H12	40, 41	1.908808911	-0.647366763 Hartree
32	BD(1)C7-H8	42, 43	1.989304952	-0.628114168 Hartree
33	BD(1)C7-H9	44, 45	1.987337395	-0.626107057 Hartree
34	BD(1)C7-H10	46, 47	1.984681553	-0.618605335 Hartree
35	BD(1)C13-H14	48, 49	1.982680664	-0.664139605 Hartree
36	BD(1)C13-H15	50, 51	1.928979923	-0.657371404 Hartree
37	BD(1)C13-H16	52, 53	1.976182614	-0.660039793 Hartree
38	BD*(1)C1-C2		0.019029681	0.196780186 Hartree
39	BD*(1)C1-Br3		0.252579107	-0.287770987 Hartree
40	BD*(1)C1-C6		0.027373361	0.213159272 Hartree
41	BD*(1)C1-C13		0.013752389	0.206525434 Hartree
42	BD*(1)C2-Br3		0.091558829	-0.198158215 Hartree
43	BD*(1)C2-H4		0.012000555	0.277546260 Hartree
44	BD*(1)C2-H5		0.010849732	0.275261642 Hartree
45	BD*(1)C6-C7		0.005641791	0.213780299 Hartree
46	BD*(1)C6-H11		0.012357688	0.276236530 Hartree
47	BD*(1)C6-H12		0.013701350	0.242648672 Hartree
48	BD*(1)C7-H8		0.005637751	0.299654218 Hartree
49	BD*(1)C7-H9		0.007713265	0.302294143 Hartree
50	BD*(1)C7-H10		0.003690268	0.320950409 Hartree
51	BD*(1)C13-H14		0.004246467	0.279058711 Hartree
52	BD*(1)C13-H15		0.007094391	0.248011818 Hartree
53	BD*(1)C13-H16		0.005311899	0.280387665 Hartree
54	RY(1)C1	54	0.007802068	0.700017694 Hartree
55	RY(2)C1	55	0.003974384	0.781664397 Hartree
56	RY(3)C1	56	0.003122646	0.643268325 Hartree
57	RY(4)C1	57	0.001115973	1.628382684 Hartree
58	RY(5)C1	58	0.000703241	2.030769423 Hartree
59	RY(6)C1	59	0.000567010	1.713786012 Hartree
60	RY(7)C1	60	0.000343226	1.966826830 Hartree
61	RY(8)C1	61	0.000273737	1.631598966 Hartree
62	RY(9)C1	62	0.000010975	2.476060342 Hartree
63	RY(10)C1	63	0.000001222	2.764403910 Hartree
64	RY(1)C2	64	0.003839964	0.701663273 Hartree
65	RY(2)C2	65	0.002834024	0.815380900 Hartree
66	RY(3)C2	66	0.000621479	1.759345277 Hartree
67	RY(4)C2	67	0.000457158	0.548572181 Hartree
68	RY(5)C2	68	0.000194363	1.208800465 Hartree
69	RY(6)C2	69	0.000126869	1.205613290 Hartree
70	RY(7)C2	70	0.000028658	1.846107093 Hartree
71	RY(8)C2	71	0.000012131	1.693850249 Hartree
72	RY(9)C2	72	0.000009371	1.843252488 Hartree
73	RY(10)C2	73	0.000000697	3.588112519 Hartree
74	RY(1)Br3	74	0.002295574	0.349732224 Hartree
75	RY(2)Br3	75	0.001043686	0.344367396 Hartree
76	RY(3)Br3	76	0.000485068	0.361044296 Hartree
77	RY(4)Br3	77	0.000265088	0.572266813 Hartree
78	RY(5)Br3	78	0.000187090	0.441674880 Hartree
79	RY(6)Br3	79	0.000079128	2.202804727 Hartree
80	RY(7)Br3	80	0.000019786	4.593203658 Hartree
81	RY(8)Br3	81	0.000014849	0.680194119 Hartree
82	RY(9)Br3	82	0.000007878	0.500378027 Hartree
83	RY(10)Br3	83	0.000004358	0.711633735 Hartree
84	RY(11)Br3	84	0.000001048	36.897331401 Hartree
85	RY(12)Br3	85	0.000000166	39.884083491 Hartree
86	RY(1)H4	86	0.000672695	0.463361472 Hartree
87	RY(1)H5	87	0.000818668	0.416353962 Hartree
88	RY(1)C6	88	0.003733758	0.627798778 Hartree
89	RY(2)C6	89	0.002026100	0.842687326 Hartree
90	RY(3)C6	90	0.000676522	1.406173855 Hartree
91	RY(4)C6	91	0.000414206	0.948367093 Hartree
92	RY(5)C6	92	0.000182884	1.650404215 Hartree
93	RY(6)C6	93	0.000132071	1.718134629 Hartree
94	RY(7)C6	94	0.000064757	1.844131712 Hartree
95	RY(8)C6	95	0.000033984	2.622307408 Hartree
96	RY(9)C6	96	0.000004054	1.685263851 Hartree
97	RY(10)C6	97	0.000002449	3.002361453 Hartree
98	RY(1)C7	98	0.002456974	0.662101991 Hartree
99	RY(2)C7	99	0.001799637	0.692126318 Hartree
100	RY(3)C7	100	0.000243826	0.513231354 Hartree
101	RY(4)C7	101	0.000141505	1.708033466 Hartree
102	RY(5)C7	102	0.000012583	1.690675352 Hartree
103	RY(6)C7	103	0.000009755	1.770151492 Hartree
104	RY(7)C7	104	0.000004379	1.764023184 Hartree
105	RY(8)C7	105	0.000001164	2.005533587 Hartree
106	RY(9)C7	106	0.000001518	2.173415146 Hartree
107	RY(10)C7	107	0.000000140	3.086701040 Hartree
108	RY(1)H8	108	0.000636026	0.543334168 Hartree
109	RY(1)H9	109	0.000882803	0.538485223 Hartree
110	RY(1)H10	110	0.000464070	0.509144490 Hartree
111	RY(1)H11	111	0.001103517	0.495518452 Hartree
112	RY(1)H12	112	0.001265261	0.506198833 Hartree
113	RY(1)C13	113	0.003957828	0.572926024 Hartree
114	RY(2)C13	114	0.000944962	0.622744973 Hartree
115	RY(3)C13	115	0.000396487	0.770614868 Hartree
116	RY(4)C13	116	0.000149986	1.402280084 Hartree
117	RY(5)C13	117	0.000061587	1.744754477 Hartree
118	RY(6)C13	118	0.000016848	2.077045913 Hartree
119	RY(7)C13	119	0.000010558	1.775299986 Hartree
120	RY(8)C13	120	0.000004965	1.674962512 Hartree
121	RY(9)C13	121	0.000001775	3.067249003 Hartree
122	RY(10)C13	122	0.000000687	2.016345341 Hartree
123	RY(1)H14	123	0.000709351	0.493697262 Hartree
124	RY(1)H15	124	0.000621540	0.496328196 Hartree
125	RY(1)H16	125	0.000483342	0.493293740 Hartree

IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD