WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H8Br(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-2728.654708 Hartree
Dipole Moment	4.1901 Debye
Server	batch (306742)
CPU time	10.9 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.155377
2	C	-0.312212
3	Br	0.174548
4	H	0.276742
5	H	0.276742
6	C	-0.498291
7	H	0.225270
8	H	0.240897
9	H	0.246525
10	C	-0.498291
11	H	0.225270
12	H	0.246525
13	H	0.240897

Molecular Orbitals

Display Range		- / 106
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-483.14043 Hartree
2	-	2	-62.10231 Hartree
3	-	2	-56.62294 Hartree
4	-	2	-56.61932 Hartree
5	-	2	-56.61809 Hartree
6	-	2	-10.50434 Hartree
7	-	2	-10.46608 Hartree
8	-	2	-10.38853 Hartree
9	-	2	-10.38852 Hartree
10	-	2	-8.81328 Hartree
11	-	2	-6.76804 Hartree
12	-	2	-6.75557 Hartree
13	-	2	-6.75141 Hartree
14	-	2	-2.88361 Hartree
15	-	2	-2.88101 Hartree
16	-	2	-2.87768 Hartree
17	-	2	-2.86775 Hartree
18	-	2	-2.86752 Hartree
19	-	2	-1.09089 Hartree
20	-	2	-0.98108 Hartree
21	-	2	-0.91153 Hartree
22	-	2	-0.89537 Hartree
23	-	2	-0.76625 Hartree
24	-	2	-0.69289 Hartree
25	-	2	-0.67788 Hartree
26	-	2	-0.65496 Hartree
27	-	2	-0.60084 Hartree
28	-	2	-0.59936 Hartree
29	-	2	-0.59203 Hartree
30	-	2	-0.57405 Hartree
31	-	2	-0.56921 Hartree
32	-	2	-0.50845 Hartree
33	-	2	-0.49455 Hartree
34	-	0	-0.29288 Hartree
35	-	0	-0.22389 Hartree
36	-	0	-0.09559 Hartree
37	-	0	-0.06015 Hartree
38	-	0	-0.05791 Hartree
39	-	0	-0.04587 Hartree
40	-	0	-0.02354 Hartree
41	-	0	-0.01177 Hartree
42	-	0	-0.00509 Hartree
43	-	0	-0.00238 Hartree
44	-	0	0.01909 Hartree
45	-	0	0.07455 Hartree
46	-	0	0.09930 Hartree
47	-	0	0.11402 Hartree
48	-	0	0.20326 Hartree
49	-	0	0.22626 Hartree
50	-	0	0.23224 Hartree
51	-	0	0.23555 Hartree
52	-	0	0.27437 Hartree
53	-	0	0.27931 Hartree
54	-	0	0.30787 Hartree
55	-	0	0.30972 Hartree
56	-	0	0.31536 Hartree
57	-	0	0.33775 Hartree
58	-	0	0.35763 Hartree
59	-	0	0.46705 Hartree
60	-	0	0.49310 Hartree
61	-	0	0.50030 Hartree
62	-	0	0.53140 Hartree
63	-	0	0.57087 Hartree
64	-	0	0.57920 Hartree
65	-	0	0.59262 Hartree
66	-	0	0.63816 Hartree
67	-	0	0.63818 Hartree
68	-	0	0.69302 Hartree
69	-	0	0.71146 Hartree
70	-	0	0.71846 Hartree
71	-	0	0.73559 Hartree
72	-	0	0.74966 Hartree
73	-	0	0.76862 Hartree
74	-	0	0.79265 Hartree
75	-	0	0.84077 Hartree
76	-	0	0.96213 Hartree
77	-	0	1.10902 Hartree
78	-	0	1.14767 Hartree
79	-	0	1.18000 Hartree
80	-	0	1.24560 Hartree
81	-	0	1.31222 Hartree
82	-	0	1.45094 Hartree
83	-	0	1.49042 Hartree
84	-	0	1.60990 Hartree
85	-	0	1.63978 Hartree
86	-	0	1.67274 Hartree
87	-	0	1.69949 Hartree
88	-	0	1.78014 Hartree
89	-	0	1.80290 Hartree
90	-	0	1.89383 Hartree
91	-	0	1.95290 Hartree
92	-	0	2.01521 Hartree
93	-	0	2.04717 Hartree
94	-	0	2.07474 Hartree
95	-	0	2.10882 Hartree
96	-	0	2.18296 Hartree
97	-	0	2.20173 Hartree
98	-	0	2.32210 Hartree
99	-	0	2.53102 Hartree
100	-	0	2.55638 Hartree
101	-	0	3.90887 Hartree
102	-	0	4.02961 Hartree
103	-	0	4.07143 Hartree
104	-	0	4.29751 Hartree
105	-	0	8.42264 Hartree
106	-	0	73.36458 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.21062
2	C	-0.45221
3	Br	0.31855
4	H	0.30701
5	H	0.30701
6	C	-0.74222
7	H	0.28519
8	H	0.29848
9	H	0.31307
10	C	-0.74222
11	H	0.28519
12	H	0.31307
13	H	0.29848

Natural Atomic Orbitals

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994742	-10.504297391 Hartree
2	C1 Val(2s)	0.983470757	-0.414210974 Hartree
3	C1 Ryd(3s)	0.002079271	0.866709888 Hartree
4	C1 Ryd(4s)	0.000070387	4.164736780 Hartree
5	C1 Val(2p)	0.632363288	-0.361720439 Hartree
6	C1 Ryd(3p)	0.004005439	0.483672129 Hartree
7	C1 Val(2p)	1.051185037	-0.295395907 Hartree
8	C1 Ryd(3p)	0.004151133	0.609758764 Hartree
9	C1 Val(2p)	1.102509729	-0.292567974 Hartree
10	C1 Ryd(3p)	0.004272548	0.685735486 Hartree
11	C1 Ryd(3d)	0.001407979	1.652810114 Hartree
12	C1 Ryd(3d)	0.000612428	1.647738791 Hartree
13	C1 Ryd(3d)	0.000872810	2.083059636 Hartree
14	C1 Ryd(3d)	0.001025445	1.971150460 Hartree
15	C1 Ryd(3d)	0.001363508	2.031081391 Hartree
16	C2 Cor(1s)	1.999993843	-10.466044953 Hartree
17	C2 Val(2s)	1.137816009	-0.472825139 Hartree
18	C2 Ryd(3s)	0.001381813	0.918049592 Hartree
19	C2 Ryd(4s)	0.000020869	3.978354655 Hartree
20	C2 Val(2p)	0.863021076	-0.376956895 Hartree
21	C2 Ryd(3p)	0.001925385	0.404808056 Hartree
22	C2 Val(2p)	1.104824866	-0.313684434 Hartree
23	C2 Ryd(3p)	0.002788142	0.334474114 Hartree
24	C2 Val(2p)	1.328199449	-0.341669667 Hartree
25	C2 Ryd(3p)	0.005096097	0.630849394 Hartree
26	C2 Ryd(3d)	0.001254552	1.615230818 Hartree
27	C2 Ryd(3d)	0.000801489	1.588142869 Hartree
28	C2 Ryd(3d)	0.001093436	1.891237426 Hartree
29	C2 Ryd(3d)	0.001942522	1.884314649 Hartree
30	C2 Ryd(3d)	0.002053272	1.841350552 Hartree
31	Br3 Cor(2s)	1.999999919	-50.827411430 Hartree
32	Br3 Cor(1s)	2.000000000	-475.234284687 Hartree
33	Br3 Cor(3s)	1.999885265	-27.955434157 Hartree
34	Br3 Val(4s)	1.906669267	-0.949288349 Hartree
35	Br3 Ryd(5s)	0.001225513	0.376915431 Hartree
36	Br3 Ryd(6s)	0.000028309	1.845388459 Hartree
37	Br3 Ryd(7s)	0.000002798	36.474873940 Hartree
38	Br3 Ryd(8s)	0.000000285	44.664370652 Hartree
39	Br3 Cor(2p)	1.999999683	-23.875704579 Hartree
40	Br3 Cor(3p)	1.999981105	-39.514546913 Hartree
41	Br3 Val(4p)	1.053433252	-0.449351646 Hartree
42	Br3 Ryd(5p)	0.001726796	0.418367171 Hartree
43	Br3 Cor(2p)	1.999999918	-23.865008228 Hartree
44	Br3 Cor(3p)	1.999990421	-39.509750286 Hartree
45	Br3 Val(4p)	1.721835429	-0.486178166 Hartree
46	Br3 Ryd(5p)	0.000709425	0.373689256 Hartree
47	Br3 Cor(2p)	1.999999933	-23.861248704 Hartree
48	Br3 Cor(3p)	1.999994849	-39.508054609 Hartree
49	Br3 Val(4p)	1.983152348	-0.497431382 Hartree
50	Br3 Ryd(5p)	0.000956328	0.371024868 Hartree
51	Br3 Cor(3d)	1.999994926	-2.881025057 Hartree
52	Br3 Ryd(4d)	0.002835289	0.629886016 Hartree
53	Br3 Cor(3d)	1.999997503	-2.877599459 Hartree
54	Br3 Ryd(4d)	0.001940071	0.427173273 Hartree
55	Br3 Cor(3d)	1.999998021	-2.867841056 Hartree
56	Br3 Ryd(4d)	0.000280498	0.384975237 Hartree
57	Br3 Cor(3d)	1.999991228	-2.881113871 Hartree
58	Br3 Ryd(4d)	0.004586506	0.612587698 Hartree
59	Br3 Cor(3d)	1.999994542	-2.870004392 Hartree
60	Br3 Ryd(4d)	0.002241939	0.465463597 Hartree
61	H4 Val(1s)	0.692216633	-0.077105327 Hartree
62	H4 Ryd(2s)	0.000770897	0.412127991 Hartree
63	H5 Val(1s)	0.692216633	-0.077105327 Hartree
64	H5 Ryd(2s)	0.000770897	0.412127991 Hartree
65	C6 Cor(1s)	1.999994233	-10.388486106 Hartree
66	C6 Val(2s)	1.115159894	-0.396754963 Hartree
67	C6 Ryd(3s)	0.000591609	1.072198992 Hartree
68	C6 Ryd(4s)	0.000027576	4.049711314 Hartree
69	C6 Val(2p)	1.261230031	-0.303600121 Hartree
70	C6 Ryd(3p)	0.001046832	0.443788704 Hartree
71	C6 Val(2p)	1.237036942	-0.290375402 Hartree
72	C6 Ryd(3p)	0.003978640	0.454066131 Hartree
73	C6 Val(2p)	1.116219126	-0.271780459 Hartree
74	C6 Ryd(3p)	0.002549312	0.400092561 Hartree
75	C6 Ryd(3d)	0.000936354	1.860189614 Hartree
76	C6 Ryd(3d)	0.000171389	1.616186082 Hartree
77	C6 Ryd(3d)	0.001235206	1.983741451 Hartree
78	C6 Ryd(3d)	0.001029673	1.809371007 Hartree
79	C6 Ryd(3d)	0.001011386	1.966066697 Hartree
80	H7 Val(1s)	0.714156317	-0.068826984 Hartree
81	H7 Ryd(2s)	0.000656311	0.488133688 Hartree
82	H8 Val(1s)	0.701034910	-0.064186347 Hartree
83	H8 Ryd(2s)	0.000487457	0.486612917 Hartree
84	H9 Val(1s)	0.686300631	-0.088061870 Hartree
85	H9 Ryd(2s)	0.000634297	0.491731729 Hartree
86	C10 Cor(1s)	1.999994233	-10.388486106 Hartree
87	C10 Val(2s)	1.115159894	-0.396754963 Hartree
88	C10 Ryd(3s)	0.000591609	1.072198992 Hartree
89	C10 Ryd(4s)	0.000027576	4.049711314 Hartree
90	C10 Val(2p)	1.261230031	-0.303600121 Hartree
91	C10 Ryd(3p)	0.001046832	0.443788704 Hartree
92	C10 Val(2p)	1.237036942	-0.290375402 Hartree
93	C10 Ryd(3p)	0.003978640	0.454066131 Hartree
94	C10 Val(2p)	1.116219126	-0.271780459 Hartree
95	C10 Ryd(3p)	0.002549312	0.400092561 Hartree
96	C10 Ryd(3d)	0.000936354	1.860189614 Hartree
97	C10 Ryd(3d)	0.000171389	1.616186082 Hartree
98	C10 Ryd(3d)	0.001235206	1.983741451 Hartree
99	C10 Ryd(3d)	0.001029673	1.809371007 Hartree
100	C10 Ryd(3d)	0.001011386	1.966066697 Hartree
101	H11 Val(1s)	0.714156317	-0.068826984 Hartree
102	H11 Ryd(2s)	0.000656311	0.488133688 Hartree
103	H12 Val(1s)	0.686300631	-0.088061870 Hartree
104	H12 Ryd(2s)	0.000634297	0.491731729 Hartree
105	H13 Val(1s)	0.701034910	-0.064186347 Hartree
106	H13 Ryd(2s)	0.000487457	0.486612917 Hartree

Natural Hybrid Orbitals

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994742	-10.504297391 Hartree
2	CR(1)C2 s(100.00%)	1.999993843	-10.466044953 Hartree
3	CR(1)Br3 s(100.00%)	1.999999919	-50.827411430 Hartree
4	CR(2)Br3 s(100.00%)	2.000000000	-475.234284687 Hartree
5	CR(3)Br3 s(100.00%)	1.999885265	-27.955434157 Hartree
6	CR(4)Br3 s(0.00%)p1.00(100.00%)	1.999999683	-23.875704579 Hartree
7	CR(5)Br3 s(0.00%)p1.00(100.00%)	1.999981105	-39.514546913 Hartree
8	CR(6)Br3 s(0.00%)p1.00(100.00%)	1.999999918	-23.865008228 Hartree
9	CR(7)Br3 s(0.00%)p1.00(100.00%)	1.999990421	-39.509750286 Hartree
10	CR(8)Br3 s(0.00%)p1.00(100.00%)	1.999999933	-23.861248704 Hartree
11	CR(9)Br3 s(0.00%)p1.00(100.00%)	1.999994849	-39.508054609 Hartree
12	CR(10)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999994926	-2.881025057 Hartree
13	CR(11)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997503	-2.877599459 Hartree
14	CR(12)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998021	-2.867841056 Hartree
15	CR(13)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999991228	-2.881113871 Hartree
16	CR(14)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999994542	-2.870004392 Hartree
17	CR(1)C6 s(100.00%)	1.999994233	-10.388486106 Hartree
18	CR(1)C10 s(100.00%)	1.999994233	-10.388486106 Hartree
19	LP(1)Br3 s(91.21%)p0.10(8.79%)d0.00(0.00%)	1.997484354	-0.926971795 Hartree
20	LP(2)Br3 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.985051143	-0.497682217 Hartree
21	BD(1)C1(C2) 1s(31.27%)p2.19(68.65%)d0.00(0.08%)	1.021801309	-0.334219878 Hartree
22	BD(1)C2(C1) 2s(31.17%)p2.20(68.71%)d0.00(0.12%)	0.983775917	-0.313159673 Hartree
23	BD(1)C1(Br3) 1s(1.39%)p70.88(98.42%)d0.14(0.19%)	0.619934469	-0.363406388 Hartree
24	BD(1)Br3(C1) 3s(1.95%)p50.14(97.80%)d0.13(0.25%)	1.513941681	-0.481438560 Hartree
25	BD(1)C1(C6) 1s(33.85%)p1.95(66.10%)d0.00(0.05%)	1.065080746	-0.326541394 Hartree
26	BD(1)C6(C1) 6s(27.76%)p2.60(72.15%)d0.00(0.09%)	0.938222008	-0.261964379 Hartree
27	BD(1)C1(C10) 1s(33.85%)p1.95(66.10%)d0.00(0.05%)	1.065080746	-0.326541394 Hartree
28	BD(1)C10(C1) 10s(27.76%)p2.60(72.15%)d0.00(0.09%)	0.938222008	-0.261964379 Hartree
29	BD(1)C2(Br3) 2s(8.97%)p10.13(90.84%)d0.02(0.19%)	0.848683228	-0.408969464 Hartree
30	BD(1)Br3(C2) 3s(6.86%)p13.50(92.65%)d0.07(0.49%)	1.180838328	-0.467165967 Hartree
31	BD(1)C2(H4) 2s(29.95%)p2.34(69.96%)d0.00(0.09%)	1.305628146	-0.381755826 Hartree
32	BD(1)H4(C2) 4s(100.00%)	0.692211255	-0.075468186 Hartree
33	BD(1)C2(H5) 2s(29.95%)p2.34(69.96%)d0.00(0.09%)	1.305628146	-0.381755826 Hartree
34	BD(1)H5(C2) 5s(100.00%)	0.692211255	-0.075468186 Hartree
35	BD(1)C6(H7) 6s(25.33%)p2.94(74.59%)d0.00(0.08%)	1.274012913	-0.323968592 Hartree
36	BD(1)H7(C6) 7s(100.00%)	0.714156177	-0.068567473 Hartree
37	BD(1)C6(H8) 6s(24.62%)p3.06(75.30%)d0.00(0.08%)	1.277385353	-0.324755464 Hartree
38	BD(1)H8(C6) 8s(100.00%)	0.701034680	-0.063847184 Hartree
39	BD(1)C6(H9) 6s(22.28%)p3.48(77.63%)d0.00(0.09%)	1.247039911	-0.330382282 Hartree
40	BD(1)H9(C6) 9s(100.00%)	0.686299764	-0.087409414 Hartree
41	BD(1)C10(H11) 10s(25.33%)p2.94(74.59%)d0.00(0.08%)	1.274012913	-0.323968592 Hartree
42	BD(1)H11(C10) 11s(100.00%)	0.714156177	-0.068567473 Hartree
43	BD(1)C10(H12) 10s(22.28%)p3.48(77.63%)d0.00(0.09%)	1.247039911	-0.330382282 Hartree
44	BD(1)H12(C10) 12s(100.00%)	0.686299764	-0.087409414 Hartree
45	BD(1)C10(H13) 10s(24.62%)p3.06(75.30%)d0.00(0.08%)	1.277385353	-0.324755464 Hartree
46	BD(1)H13(C10) 13s(100.00%)	0.701034680	-0.063847184 Hartree
47	RY(1)C1 s(22.96%)p3.01(69.05%)d0.35(7.99%)	0.007214321	0.692883827 Hartree
48	RY(2)C1 s(0.00%)p1.00(97.69%)d0.02(2.31%)	0.004354875	0.724989281 Hartree
49	RY(3)C1 s(3.04%)p31.70(96.53%)d0.14(0.43%)	0.002863927	0.601006517 Hartree
50	RY(4)C1 s(8.03%)p0.23(1.88%)d11.22(90.09%)	0.001085513	1.633125567 Hartree
51	RY(5)C1 s(2.80%)p0.47(1.32%)d34.26(95.88%)	0.000714971	2.033791092 Hartree
52	RY(6)C1 s(0.00%)p1.00(0.31%)d99.99(99.69%)	0.000591761	1.725057214 Hartree
53	RY(7)C1 s(0.00%)p1.00(2.04%)d47.91(97.96%)	0.000429309	1.963376450 Hartree
54	RY(8)C1 s(67.63%)p0.22(15.00%)d0.26(17.37%)	0.000227950	1.941014503 Hartree
55	RY(9)C1 s(34.80%)p0.48(16.82%)d1.39(48.38%)	0.000009347	1.770596071 Hartree
56	RY(10)C1 s(60.38%)p0.00(0.10%)d0.65(39.52%)	0.000000513	3.097426678 Hartree
57	RY(1)C2 s(0.00%)p1.00(94.84%)d0.05(5.16%)	0.004270274	0.673094652 Hartree
58	RY(2)C2 s(8.12%)p7.14(57.97%)d4.18(33.91%)	0.002885003	0.801932900 Hartree
59	RY(3)C2 s(0.00%)p1.00(0.22%)d99.99(99.78%)	0.000630517	1.756442286 Hartree
60	RY(4)C2 s(14.46%)p4.97(71.89%)d0.94(13.65%)	0.000419951	0.660208538 Hartree
61	RY(5)C2 s(45.45%)p0.17(7.76%)d1.03(46.80%)	0.000148196	1.358889065 Hartree
62	RY(6)C2 s(15.89%)p3.35(53.24%)d1.94(30.87%)	0.000091421	0.866095944 Hartree
63	RY(7)C2 s(8.51%)p0.39(3.28%)d10.37(88.21%)	0.000030224	1.833532916 Hartree
64	RY(8)C2 s(0.00%)p1.00(5.02%)d18.93(94.98%)	0.000023811	1.675466475 Hartree
65	RY(9)C2 s(27.29%)p0.18(4.97%)d2.48(67.74%)	0.000003588	1.896970626 Hartree
66	RY(10)C2 s(80.25%)p0.02(1.32%)d0.23(18.42%)	0.000000555	3.544683376 Hartree
67	RY(1)Br3 s(15.81%)p2.02(31.91%)d3.31(52.28%)	0.002274427	0.335062353 Hartree
68	RY(2)Br3 s(0.00%)p1.00(41.47%)d1.41(58.53%)	0.001057901	0.327096911 Hartree
69	RY(3)Br3 s(6.92%)p6.51(45.08%)d6.93(47.99%)	0.000530505	0.367252959 Hartree
70	RY(4)Br3 s(0.00%)p1.00(0.10%)d99.99(99.90%)	0.000214681	0.384575834 Hartree
71	RY(5)Br3 s(31.30%)p0.67(21.02%)d1.52(47.68%)	0.000151009	1.260602710 Hartree
72	RY(6)Br3 s(7.72%)p0.60(4.63%)d11.36(87.65%)	0.000038726	0.644144888 Hartree
73	RY(7)Br3 s(73.12%)p0.35(25.48%)d0.02(1.40%)	0.000017062	3.642261229 Hartree
74	RY(8)Br3 s(62.50%)p0.41(25.44%)d0.19(12.06%)	0.000014309	1.469879861 Hartree
75	RY(9)Br3 s(0.00%)p1.00(58.49%)d0.71(41.51%)	0.000005520	0.471751467 Hartree
76	RY(10)Br3 s(5.20%)p8.88(46.17%)d9.35(48.63%)	0.000003357	0.926782442 Hartree
77	RY(11)Br3 s(98.02%)p0.01(0.63%)d0.01(1.35%)	0.000000902	33.839267888 Hartree
78	RY(12)Br3 s(99.38%)p0.00(0.40%)d0.00(0.22%)	0.000000150	43.367046053 Hartree
79	RY(1)H4 s(100.00%)	0.000776275	0.410490851 Hartree
80	RY(1)H5 s(100.00%)	0.000776275	0.410490851 Hartree
81	RY(1)C6 s(0.81%)p99.99(96.29%)d3.60(2.90%)	0.003902380	0.566269435 Hartree
82	RY(2)C6 s(1.08%)p83.54(90.47%)d7.80(8.45%)	0.000997055	0.612627675 Hartree
83	RY(3)C6 s(38.28%)p1.48(56.61%)d0.13(5.11%)	0.000423678	0.763854753 Hartree
84	RY(4)C6 s(31.36%)p0.93(29.17%)d1.26(39.47%)	0.000153023	1.362639201 Hartree
85	RY(5)C6 s(10.95%)p1.29(14.13%)d6.84(74.92%)	0.000061434	1.750281096 Hartree
86	RY(6)C6 s(16.80%)p0.04(0.70%)d4.91(82.51%)	0.000013253	2.082929313 Hartree
87	RY(7)C6 s(1.88%)p1.96(3.68%)d50.18(94.44%)	0.000008720	1.762457193 Hartree
88	RY(8)C6 s(19.07%)p0.23(4.46%)d4.01(76.47%)	0.000002820	1.763215773 Hartree
89	RY(9)C6 s(68.25%)p0.04(2.97%)d0.42(28.78%)	0.000000979	2.962025656 Hartree
90	RY(10)C6 s(11.52%)p0.16(1.86%)d7.52(86.62%)	0.000000445	2.007672232 Hartree
91	RY(1)H7 s(100.00%)	0.000656451	0.487874177 Hartree
92	RY(1)H8 s(100.00%)	0.000487686	0.486273754 Hartree
93	RY(1)H9 s(100.00%)	0.000635164	0.491079273 Hartree
94	RY(1)C10 s(0.81%)p99.99(96.29%)d3.60(2.90%)	0.003902380	0.566269435 Hartree
95	RY(2)C10 s(1.08%)p83.54(90.47%)d7.80(8.45%)	0.000997055	0.612627675 Hartree
96	RY(3)C10 s(38.28%)p1.48(56.61%)d0.13(5.11%)	0.000423678	0.763854753 Hartree
97	RY(4)C10 s(31.36%)p0.93(29.17%)d1.26(39.47%)	0.000153023	1.362639201 Hartree
98	RY(5)C10 s(10.95%)p1.29(14.13%)d6.84(74.92%)	0.000061434	1.750281096 Hartree
99	RY(6)C10 s(16.80%)p0.04(0.70%)d4.91(82.51%)	0.000013253	2.082929313 Hartree
100	RY(7)C10 s(1.88%)p1.96(3.68%)d50.18(94.44%)	0.000008720	1.762457193 Hartree
101	RY(8)C10 s(19.07%)p0.23(4.46%)d4.01(76.47%)	0.000002820	1.763215777 Hartree
102	RY(9)C10 s(68.25%)p0.04(2.97%)d0.42(28.78%)	0.000000979	2.962025650 Hartree
103	RY(10)C10 s(11.52%)p0.16(1.86%)d7.52(86.62%)	0.000000445	2.007672234 Hartree
104	RY(1)H11 s(100.00%)	0.000656451	0.487874177 Hartree
105	RY(1)H12 s(100.00%)	0.000635164	0.491079273 Hartree
106	RY(1)H13 s(100.00%)	0.000487686	0.486273754 Hartree

Natural Bond Orbitals

Display Range		- / 106
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994742	-10.504297391 Hartree
2	CR(1)C2	2	1.999993843	-10.466044953 Hartree
3	CR(1)Br3	3	1.999999919	-50.827411430 Hartree
4	CR(2)Br3	4	2.000000000	-475.234284687 Hartree
5	CR(3)Br3	5	1.999885265	-27.955434157 Hartree
6	CR(4)Br3	6	1.999999683	-23.875704579 Hartree
7	CR(5)Br3	7	1.999981105	-39.514546913 Hartree
8	CR(6)Br3	8	1.999999918	-23.865008228 Hartree
9	CR(7)Br3	9	1.999990421	-39.509750286 Hartree
10	CR(8)Br3	10	1.999999933	-23.861248704 Hartree
11	CR(9)Br3	11	1.999994849	-39.508054609 Hartree
12	CR(10)Br3	12	1.999994926	-2.881025057 Hartree
13	CR(11)Br3	13	1.999997503	-2.877599459 Hartree
14	CR(12)Br3	14	1.999998021	-2.867841056 Hartree
15	CR(13)Br3	15	1.999991228	-2.881113871 Hartree
16	CR(14)Br3	16	1.999994542	-2.870004392 Hartree
17	CR(1)C6	17	1.999994233	-10.388486106 Hartree
18	CR(1)C10	18	1.999994233	-10.388486106 Hartree
19	LP(1)Br3	19	1.997484354	-0.926971795 Hartree
20	LP(2)Br3	20	1.985051143	-0.497682217 Hartree
21	BD(1)C1-C2	21, 22	1.987561377	-0.837609406 Hartree
22	BD(1)C1-Br3	23, 24	1.894705341	-0.553624006 Hartree
23	BD(1)C1-C6	25, 26	1.987300353	-0.791998206 Hartree
24	BD(1)C1-C10	27, 28	1.987300353	-0.791998206 Hartree
25	BD(1)C2-Br3	29, 30	1.941339069	-0.671247594 Hartree
26	BD(1)C2-H4	31, 32	1.987111140	-0.727187655 Hartree
27	BD(1)C2-H5	33, 34	1.987111140	-0.727187655 Hartree
28	BD(1)C6-H7	35, 36	1.983906393	-0.668621606 Hartree
29	BD(1)C6-H8	37, 38	1.973270742	-0.664127366 Hartree
30	BD(1)C6-H9	39, 40	1.926178184	-0.661258233 Hartree
31	BD(1)C10-H11	41, 42	1.983906393	-0.668621606 Hartree
32	BD(1)C10-H12	43, 44	1.926178184	-0.661258233 Hartree
33	BD(1)C10-H13	45, 46	1.973270742	-0.664127366 Hartree
34	BD*(1)C1-C2		0.018015849	0.190229855 Hartree
35	BD*(1)C1-Br3		0.239170810	-0.291220942 Hartree
36	BD*(1)C1-C6		0.016002401	0.203492433 Hartree
37	BD*(1)C1-C10		0.016002401	0.203492433 Hartree
38	BD*(1)C2-Br3		0.088182487	-0.204887838 Hartree
39	BD*(1)C2-H4		0.010728261	0.269963644 Hartree
40	BD*(1)C2-H5		0.010728261	0.269963644 Hartree
41	BD*(1)C6-H7		0.004262698	0.276085541 Hartree
42	BD*(1)C6-H8		0.005149291	0.275524719 Hartree
43	BD*(1)C6-H9		0.007161490	0.243466537 Hartree
44	BD*(1)C10-H11		0.004262698	0.276085541 Hartree
45	BD*(1)C10-H12		0.007161490	0.243466537 Hartree
46	BD*(1)C10-H13		0.005149291	0.275524719 Hartree
47	RY(1)C1	47	0.007214321	0.692883827 Hartree
48	RY(2)C1	48	0.004354875	0.724989281 Hartree
49	RY(3)C1	49	0.002863927	0.601006517 Hartree
50	RY(4)C1	50	0.001085513	1.633125567 Hartree
51	RY(5)C1	51	0.000714971	2.033791092 Hartree
52	RY(6)C1	52	0.000591761	1.725057214 Hartree
53	RY(7)C1	53	0.000429309	1.963376450 Hartree
54	RY(8)C1	54	0.000227950	1.941014503 Hartree
55	RY(9)C1	55	0.000009347	1.770596071 Hartree
56	RY(10)C1	56	0.000000513	3.097426678 Hartree
57	RY(1)C2	57	0.004270274	0.673094652 Hartree
58	RY(2)C2	58	0.002885003	0.801932900 Hartree
59	RY(3)C2	59	0.000630517	1.756442286 Hartree
60	RY(4)C2	60	0.000419951	0.660208538 Hartree
61	RY(5)C2	61	0.000148196	1.358889065 Hartree
62	RY(6)C2	62	0.000091421	0.866095944 Hartree
63	RY(7)C2	63	0.000030224	1.833532916 Hartree
64	RY(8)C2	64	0.000023811	1.675466475 Hartree
65	RY(9)C2	65	0.000003588	1.896970626 Hartree
66	RY(10)C2	66	0.000000555	3.544683376 Hartree
67	RY(1)Br3	67	0.002274427	0.335062353 Hartree
68	RY(2)Br3	68	0.001057901	0.327096911 Hartree
69	RY(3)Br3	69	0.000530505	0.367252959 Hartree
70	RY(4)Br3	70	0.000214681	0.384575834 Hartree
71	RY(5)Br3	71	0.000151009	1.260602710 Hartree
72	RY(6)Br3	72	0.000038726	0.644144888 Hartree
73	RY(7)Br3	73	0.000017062	3.642261229 Hartree
74	RY(8)Br3	74	0.000014309	1.469879861 Hartree
75	RY(9)Br3	75	0.000005520	0.471751467 Hartree
76	RY(10)Br3	76	0.000003357	0.926782442 Hartree
77	RY(11)Br3	77	0.000000902	33.839267888 Hartree
78	RY(12)Br3	78	0.000000150	43.367046053 Hartree
79	RY(1)H4	79	0.000776275	0.410490851 Hartree
80	RY(1)H5	80	0.000776275	0.410490851 Hartree
81	RY(1)C6	81	0.003902380	0.566269435 Hartree
82	RY(2)C6	82	0.000997055	0.612627675 Hartree
83	RY(3)C6	83	0.000423678	0.763854753 Hartree
84	RY(4)C6	84	0.000153023	1.362639201 Hartree
85	RY(5)C6	85	0.000061434	1.750281096 Hartree
86	RY(6)C6	86	0.000013253	2.082929313 Hartree
87	RY(7)C6	87	0.000008720	1.762457193 Hartree
88	RY(8)C6	88	0.000002820	1.763215773 Hartree
89	RY(9)C6	89	0.000000979	2.962025656 Hartree
90	RY(10)C6	90	0.000000445	2.007672232 Hartree
91	RY(1)H7	91	0.000656451	0.487874177 Hartree
92	RY(1)H8	92	0.000487686	0.486273754 Hartree
93	RY(1)H9	93	0.000635164	0.491079273 Hartree
94	RY(1)C10	94	0.003902380	0.566269435 Hartree
95	RY(2)C10	95	0.000997055	0.612627675 Hartree
96	RY(3)C10	96	0.000423678	0.763854753 Hartree
97	RY(4)C10	97	0.000153023	1.362639201 Hartree
98	RY(5)C10	98	0.000061434	1.750281096 Hartree
99	RY(6)C10	99	0.000013253	2.082929313 Hartree
100	RY(7)C10	100	0.000008720	1.762457193 Hartree
101	RY(8)C10	101	0.000002820	1.763215777 Hartree
102	RY(9)C10	102	0.000000979	2.962025650 Hartree
103	RY(10)C10	103	0.000000445	2.007672234 Hartree
104	RY(1)H11	104	0.000656451	0.487874177 Hartree
105	RY(1)H12	105	0.000635164	0.491079273 Hartree
106	RY(1)H13	106	0.000487686	0.486273754 Hartree

Quote