WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	CBrCl3
Symmetry	C3
Basis	6-31G(d)
RB3LYP Energy	-3990.36406555 Hartree
Dipole Moment	0.1909 Debye
Server	class (135067)
CPU time	8.6 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.303104
2	Br	0.026180
3	Cl	0.092310
4	Cl	0.092307
5	Cl	0.092307

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-482.94222
2	-	2	-	-101.58519
3	-	2	-	-101.58519
4	-	2	-	-101.58519
5	-	2	-	-61.90465
6	-	2	-	-56.42564
7	-	2	-	-56.42108
8	-	2	-	-56.42108
9	-	2	-	-10.42643
10	-	2	-	-9.50214
11	-	2	-	-9.50214
12	-	2	-	-9.50212
13	-	2	-	-8.61627
14	-	2	-	-7.26716
15	-	2	-	-7.26714
16	-	2	-	-7.26714
17	-	2	-	-7.25554
18	-	2	-	-7.25554
19	-	2	-	-7.25554
20	-	2	-	-7.25553
21	-	2	-	-7.25552
22	-	2	-	-7.25552
23	-	2	-	-6.57172
24	-	2	-	-6.55634
25	-	2	-	-6.55634
26	-	2	-	-2.687
27	-	2	-	-2.68274
28	-	2	-	-2.68274
29	-	2	-	-2.67047
30	-	2	-	-2.67047
31	-	2	-	-0.96882
32	-	2	-	-0.85902
33	-	2	-	-0.85902
34	-	2	-	-0.80293
35	-	2	-	-0.6309
36	-	2	-	-0.50016
37	-	2	-	-0.50016
38	-	2	-	-0.48612
39	-	2	-	-0.37304
40	-	2	-	-0.37304
41	-	2	-	-0.34856
42	-	2	-	-0.34856
43	-	2	-	-0.3437
44	-	2	-	-0.32357
45	-	2	-	-0.30416
46	-	2	-	-0.30416
47	-	0	-	-0.08696
48	-	0	-	-0.03354
49	-	0	-	-0.0147
50	-	0	-	-0.0147
51	-	0	-	0.21404
52	-	0	-	0.30104
53	-	0	-	0.33051
54	-	0	-	0.33051
55	-	0	-	0.36101
56	-	0	-	0.36101
57	-	0	-	0.39812
58	-	0	-	0.39911
59	-	0	-	0.39911
60	-	0	-	0.40544
61	-	0	-	0.43015
62	-	0	-	0.43015
63	-	0	-	0.44012
64	-	0	-	0.47341
65	-	0	-	0.47342
66	-	0	-	0.49534
67	-	0	-	0.49562
68	-	0	-	0.49562
69	-	0	-	0.54948
70	-	0	-	0.60029
71	-	0	-	0.60029
72	-	0	-	0.61802
73	-	0	-	0.61802
74	-	0	-	0.74177
75	-	0	-	0.80619
76	-	0	-	0.80619
77	-	0	-	0.83084
78	-	0	-	0.84397
79	-	0	-	0.84397
80	-	0	-	0.85531
81	-	0	-	0.85531
82	-	0	-	0.87302
83	-	0	-	0.91574
84	-	0	-	1.0049
85	-	0	-	1.03531
86	-	0	-	1.03531
87	-	0	-	1.15889
88	-	0	-	1.15889
89	-	0	-	1.18892
90	-	0	-	1.36543
91	-	0	-	1.58693
92	-	0	-	1.71369
93	-	0	-	1.71369
94	-	0	-	2.01699
95	-	0	-	2.06686
96	-	0	-	2.06686
97	-	0	-	3.92306
98	-	0	-	4.24844
99	-	0	-	4.24844
100	-	0	-	4.27921
101	-	0	-	8.59794
102	-	0	-	73.23058
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.33739
2	Br	0.12540
3	Cl	0.07067
4	Cl	0.07066
5	Cl	0.07066

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999754611	-	-10.369295067
2	C1 Val(2S)	1.223953232	-	-0.572013426
3	C1 Ryd(3S)	0.002594510	-	1.157425145
4	C1 Ryd(4S)	0.000003765	-	3.719252657
5	C1 Val(2p)	0.998003073	-	-0.323350684
6	C1 Ryd(3p)	0.013250127	-	0.617441315
7	C1 Val(2p)	0.998004815	-	-0.323350899
8	C1 Ryd(3p)	0.013250365	-	0.617441479
9	C1 Val(2p)	1.063353760	-	-0.334771836
10	C1 Ryd(3p)	0.010019353	-	0.644890477
11	C1 Ryd(3d)	0.003300565	-	1.787671948
12	C1 Ryd(3d)	0.002663419	-	1.693844357
13	C1 Ryd(3d)	0.002663430	-	1.693844151
14	C1 Ryd(3d)	0.003300571	-	1.787671859
15	C1 Ryd(3d)	0.003276435	-	1.848510891
16	Br2 Cor(1S)	2.000000000	-	-476.756337331
17	Br2 Cor(2S)	1.999959031	-	-67.126685617
18	Br2 Cor(3S)	1.999753484	-	-9.199418452
19	Br2 Val(4S)	1.890806336	-	-1.062828808
20	Br2 Ryd(5S)	0.004161236	-	0.381683000
21	Br2 Ryd(6S)	0.000161737	-	1.637791849
22	Br2 Ryd(8S)	0.000000974	-	52.570605536
23	Br2 Ryd(7S)	0.000000229	-	29.056104795
24	Br2 Cor(2p)	1.999997411	-	-56.364117409
25	Br2 Cor(3p)	1.999988901	-	-6.607433294
26	Br2 Val(4p)	1.956618538	-	-0.317321083
27	Br2 Ryd(5p)	0.001270402	-	0.516898897
28	Br2 Cor(2p)	1.999997411	-	-56.364117447
29	Br2 Cor(3p)	1.999988902	-	-6.607433411
30	Br2 Val(4p)	1.956617334	-	-0.317321931
31	Br2 Ryd(5p)	0.001270469	-	0.516897035
32	Br2 Cor(2p)	1.999985542	-	-56.368138599
33	Br2 Cor(3p)	1.999788153	-	-6.619163325
34	Br2 Val(4p)	1.052905968	-	-0.274648848
35	Br2 Ryd(5p)	0.004411685	-	0.509753328
36	Br2 Cor(3d)	1.999997869	-	-2.670462825
37	Br2 Ryd(4d)	0.000252265	-	0.473817545
38	Br2 Cor(3d)	1.999944804	-	-2.682609227
39	Br2 Ryd(4d)	0.001497962	-	0.611650858
40	Br2 Cor(3d)	1.999944804	-	-2.682609308
41	Br2 Ryd(4d)	0.001498204	-	0.611650998
42	Br2 Cor(3d)	1.999997869	-	-2.670462823
43	Br2 Ryd(4d)	0.000252281	-	0.473814933
44	Br2 Cor(3d)	1.999775861	-	-2.686410279
45	Br2 Ryd(4d)	0.003754448	-	0.912075006
46	Cl3 Cor(1S)	1.999999867	-	-100.233315174
47	Cl3 Cor(2S)	1.999692738	-	-10.513313596
48	Cl3 Val(3S)	1.852511404	-	-1.055712803
49	Cl3 Ryd(4S)	0.004760725	-	0.494993118
50	Cl3 Ryd(5S)	0.000027635	-	4.200656803
51	Cl3 Cor(2p)	1.999988035	-	-7.251462118
52	Cl3 Val(3p)	1.943595638	-	-0.349059249
53	Cl3 Ryd(4p)	0.002119448	-	0.463997251
54	Cl3 Cor(2p)	1.999868290	-	-7.259849857
55	Cl3 Val(3p)	1.252823681	-	-0.314287807
56	Cl3 Ryd(4p)	0.004647402	-	0.445200608
57	Cl3 Cor(2p)	1.999974758	-	-7.252503108
58	Cl3 Val(3p)	1.857585693	-	-0.344937802
59	Cl3 Ryd(4p)	0.002914805	-	0.460363227
60	Cl3 Ryd(3d)	0.001304361	-	0.910858025
61	Cl3 Ryd(3d)	0.000155565	-	0.855750376
62	Cl3 Ryd(3d)	0.002499598	-	0.969681825
63	Cl3 Ryd(3d)	0.003598914	-	1.007374388
64	Cl3 Ryd(3d)	0.001266271	-	0.893716120
65	Cl4 Cor(1S)	1.999999867	-	-100.233320556
66	Cl4 Cor(2S)	1.999692742	-	-10.513309544
67	Cl4 Val(3S)	1.852511436	-	-1.055714300
68	Cl4 Ryd(4S)	0.004760550	-	0.494993309
69	Cl4 Ryd(5S)	0.000027635	-	4.200655330
70	Cl4 Cor(2p)	1.999898226	-	-7.257753825
71	Cl4 Val(3p)	1.425516643	-	-0.322981460
72	Cl4 Ryd(4p)	0.004015353	-	0.449899012
73	Cl4 Cor(2p)	1.999958099	-	-7.253559936
74	Cl4 Val(3p)	1.770903107	-	-0.340367471
75	Cl4 Ryd(4p)	0.002751394	-	0.459299211
76	Cl4 Cor(2p)	1.999974759	-	-7.252504163
77	Cl4 Val(3p)	1.857586981	-	-0.344939794
78	Cl4 Ryd(4p)	0.002914964	-	0.460361979
79	Cl4 Ryd(3d)	0.003025283	-	0.983245652
80	Cl4 Ryd(3d)	0.001913603	-	0.941198589
81	Cl4 Ryd(3d)	0.000741580	-	0.884235149
82	Cl4 Ryd(3d)	0.001878003	-	0.934986093
83	Cl4 Ryd(3d)	0.001266291	-	0.893716873
84	Cl5 Cor(1S)	1.999999867	-	-100.233320556
85	Cl5 Cor(2S)	1.999692742	-	-10.513309544
86	Cl5 Val(3S)	1.852511436	-	-1.055714300
87	Cl5 Ryd(4S)	0.004760550	-	0.494993309
88	Cl5 Ryd(5S)	0.000027635	-	4.200655330
89	Cl5 Cor(2p)	1.999898226	-	-7.257753825
90	Cl5 Val(3p)	1.425516643	-	-0.322981460
91	Cl5 Ryd(4p)	0.004015353	-	0.449899012
92	Cl5 Cor(2p)	1.999958099	-	-7.253559936
93	Cl5 Val(3p)	1.770903107	-	-0.340367471
94	Cl5 Ryd(4p)	0.002751394	-	0.459299211
95	Cl5 Cor(2p)	1.999974759	-	-7.252504163
96	Cl5 Val(3p)	1.857586981	-	-0.344939794
97	Cl5 Ryd(4p)	0.002914964	-	0.460361979
98	Cl5 Ryd(3d)	0.003025283	-	0.983245652
99	Cl5 Ryd(3d)	0.001913603	-	0.941198589
100	Cl5 Ryd(3d)	0.000741580	-	0.884235149
101	Cl5 Ryd(3d)	0.001878003	-	0.934986093
102	Cl5 Ryd(3d)	0.001266291	-	0.893716873

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(Br2) 1s(23.71%)p3.21(76.17%)d0.01(0.12%)	1.141353010	-	-0.396528442
2	BD(1)Br2(C1) 2s(10.14%)p8.83(89.52%)d0.03(0.34%)	0.961837204	-	-0.300332680
3	BD(1)C1(Cl3) 1s(25.44%)p2.92(74.37%)d0.01(0.19%)	1.048228253	-	-0.378750743
4	BD(1)Cl3(C1) 3s(14.72%)p5.76(84.73%)d0.04(0.54%)	1.044583060	-	-0.348071742
5	BD(1)C1(Cl4) 1s(25.44%)p2.92(74.37%)d0.01(0.19%)	1.048226667	-	-0.378750992
6	BD(1)Cl4(C1) 4s(14.72%)p5.76(84.73%)d0.04(0.54%)	1.044584931	-	-0.348073487
7	BD(1)C1(Cl5) 1s(25.44%)p2.92(74.37%)d0.01(0.19%)	1.048226667	-	-0.378750992
8	BD(1)Cl5(C1) 5s(14.72%)p5.76(84.73%)d0.04(0.54%)	1.044584931	-	-0.348073487
9	CR(1)C1 s(100.00%)	1.999754548	-	-10.368974165
10	CR(1)Br2 s(100.00%)	2.000000000	-	-476.756337572
11	CR(2)Br2 s(100.00%)p0.00(0.00%)	1.999958804	-	-67.126914337
12	CR(3)Br2 s(100.00%)	1.999753371	-	-9.200219767
13	CR(4)Br2 s(0.00%)p1.00(100.00%)	1.999997410	-	-56.364115394
14	CR(5)Br2 s(0.00%)p1.00(100.00%)	1.999988866	-	-6.607457953
15	CR(6)Br2 s(0.00%)p1.00(100.00%)	1.999997410	-	-56.364115432
16	CR(7)Br2 s(0.00%)p1.00(100.00%)	1.999988866	-	-6.607458070
17	CR(8)Br2 s(0.00%)p1.00(100.00%)	1.999985522	-	-56.368142428
18	CR(9)Br2 s(0.00%)p1.00(100.00%)	1.999787458	-	-6.619083530
19	CR(10)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997867	-	-2.670462824
20	CR(11)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999943676	-	-2.682609581
21	CR(12)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999943676	-	-2.682609663
22	CR(13)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997867	-	-2.670462822
23	CR(14)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999776420	-	-2.686410852
24	CR(1)Cl3 s(100.00%)	1.999999867	-	-100.233322134
25	CR(2)Cl3 s(100.00%)p0.00(0.00%)	1.999691089	-	-10.514509295
26	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999988014	-	-7.251478658
27	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999867757	-	-7.259797101
28	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999974682	-	-7.252506951
29	CR(1)Cl4 s(100.00%)	1.999999867	-	-100.233327516
30	CR(2)Cl4 s(100.00%)p0.00(0.00%)	1.999691092	-	-10.514505236
31	CR(3)Cl4 s(0.00%)p1.00(100.00%)	1.999897821	-	-7.257718393
32	CR(4)Cl4 s(0.00%)p1.00(100.00%)	1.999957950	-	-7.253559153
33	CR(5)Cl4 s(0.00%)p1.00(100.00%)	1.999974682	-	-7.252508006
34	CR(1)Cl5 s(100.00%)	1.999999867	-	-100.233327516
35	CR(2)Cl5 s(100.00%)p0.00(0.00%)	1.999691092	-	-10.514505236
36	CR(3)Cl5 s(0.00%)p1.00(100.00%)	1.999897821	-	-7.257718393
37	CR(4)Cl5 s(0.00%)p1.00(100.00%)	1.999957950	-	-7.253559153
38	CR(5)Cl5 s(0.00%)p1.00(100.00%)	1.999974682	-	-7.252508006
39	LP(1)Br2 s(90.21%)p0.11(9.79%)d0.00(0.00%)	1.991782278	-	-1.020937628
40	LP(2)Br2 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.957759740	-	-0.317278324
41	LP(3)Br2 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.957758761	-	-0.317279183
42	LP(1)Cl3 s(85.60%)p0.17(14.40%)d0.00(0.01%)	1.988807955	-	-0.995209394
43	LP(2)Cl3 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.944716503	-	-0.349104136
44	LP(3)Cl3 s(0.01%)p1.00(99.96%)d0.00(0.03%)	1.942926963	-	-0.349363283
45	LP(1)Cl4 s(85.60%)p0.17(14.40%)d0.00(0.01%)	1.988807919	-	-0.995210536
46	LP(2)Cl4 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.944716328	-	-0.349105206
47	LP(3)Cl4 s(0.01%)p1.00(99.96%)d0.00(0.03%)	1.942926808	-	-0.349364903
48	LP(1)Cl5 s(85.60%)p0.17(14.40%)d0.00(0.01%)	1.988807919	-	-0.995210536
49	LP(2)Cl5 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.944716328	-	-0.349105206
50	LP(3)Cl5 s(0.01%)p1.00(99.96%)d0.00(0.03%)	1.942926808	-	-0.349364903
51	RY*(1)C1 s(0.00%)p1.00(90.83%)d0.10(9.17%)	0.015013645	-	0.656247118
52	RY*(2)C1 s(0.00%)p1.00(90.83%)d0.10(9.17%)	0.015013926	-	0.656247239
53	RY*(3)C1 s(2.29%)p37.47(85.69%)d5.26(12.02%)	0.011511195	-	0.726818245
54	RY*(4)C1 s(0.00%)p1.00(0.25%)d99.99(99.75%)	0.002275222	-	1.609760928
55	RY*(5)C1 s(0.00%)p1.00(0.25%)d99.99(99.75%)	0.002275241	-	1.609760884
56	RY*(6)C1 s(97.67%)p0.02(2.18%)d0.00(0.16%)	0.002016877	-	1.144418423
57	RY*(7)C1 s(0.02%)p99.99(12.34%)d99.99(87.64%)	0.001248799	-	1.766079147
58	RY*(8)C1 s(0.00%)p1.00(9.17%)d9.90(90.83%)	0.001122765	-	1.824914008
59	RY*(9)C1 s(0.00%)p1.00(9.17%)d9.90(90.83%)	0.001122737	-	1.824913777
60	RY*(10)C1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000002479	-	3.727807930
61	RY*(1)Br2 s(49.36%)p0.99(48.87%)d0.04(1.77%)	0.002264807	-	0.604582243
62	RY*(2)Br2 s(0.00%)p1.00(41.67%)d1.40(58.33%)	0.001290240	-	0.490912971
63	RY*(3)Br2 s(0.00%)p1.00(41.66%)d1.40(58.34%)	0.001290331	-	0.490920359
64	RY*(4)Br2 s(0.00%)p1.00(57.10%)d0.75(42.90%)	0.000552545	-	0.595445934
65	RY*(5)Br2 s(0.00%)p1.00(57.11%)d0.75(42.89%)	0.000552558	-	0.595436922
66	RY*(6)Br2 s(23.09%)p0.03(0.70%)d3.30(76.21%)	0.000238197	-	0.944666144
67	RY*(7)Br2 s(54.17%)p0.68(37.05%)d0.16(8.78%)	0.000071076	-	0.590218942
68	RY*(8)Br2 s(0.00%)p1.00(1.27%)d77.99(98.73%)	0.000037803	-	0.515985936
69	RY*(9)Br2 s(0.00%)p1.00(1.27%)d77.99(98.73%)	0.000037808	-	0.515988634
70	RY*(10)Br2 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000212	-	29.096367366
71	RY*(11)Br2 s(73.11%)p0.19(14.02%)d0.18(12.86%)	0.000009137	-	1.509067184
72	RY*(12)Br2 s(99.91%)p0.00(0.05%)d0.00(0.04%)	0.000000201	-	52.307859167
73	RY*(1)Cl3 s(50.64%)p0.94(47.85%)d0.03(1.52%)	0.003246261	-	0.518556406
74	RY*(2)Cl3 s(2.42%)p30.09(72.96%)d10.15(24.61%)	0.002666313	-	0.524992220
75	RY*(3)Cl3 s(0.00%)p1.00(72.06%)d0.39(27.94%)	0.002195269	-	0.533154634
76	RY*(4)Cl3 s(0.17%)p99.99(20.01%)d99.99(79.82%)	0.000274423	-	0.855258494
77	RY*(5)Cl3 s(0.00%)p1.00(22.72%)d3.40(77.28%)	0.000240032	-	0.840907387
78	RY*(6)Cl3 s(5.69%)p0.15(0.85%)d16.43(93.46%)	0.000091929	-	1.177173931
79	RY*(7)Cl3 s(0.54%)p10.29(5.51%)d99.99(93.95%)	0.000019731	-	0.876818497
80	RY*(8)Cl3 s(47.57%)p1.06(50.38%)d0.04(2.05%)	0.000020904	-	0.556148156
81	RY*(9)Cl3 s(0.00%)p1.00(5.25%)d18.04(94.75%)	0.000023228	-	0.856605059
82	RY*(10)Cl3 s(92.65%)p0.04(3.35%)d0.04(4.00%)	0.000000847	-	3.941898137
83	RY*(1)Cl4 s(50.63%)p0.95(47.85%)d0.03(1.52%)	0.003246360	-	0.518551156
84	RY*(2)Cl4 s(2.43%)p30.03(72.96%)d10.13(24.61%)	0.002666375	-	0.524995962
85	RY*(3)Cl4 s(0.00%)p1.00(72.06%)d0.39(27.94%)	0.002195300	-	0.533154724
86	RY*(4)Cl4 s(0.17%)p99.99(20.01%)d99.99(79.82%)	0.000274406	-	0.855251268
87	RY*(5)Cl4 s(0.00%)p1.00(22.72%)d3.40(77.28%)	0.000240038	-	0.840907458
88	RY*(6)Cl4 s(5.69%)p0.15(0.85%)d16.43(93.46%)	0.000091929	-	1.177178494
89	RY*(7)Cl4 s(0.13%)p40.37(5.31%)d99.99(94.56%)	0.000022802	-	0.860014506
90	RY*(8)Cl4 s(46.90%)p1.07(50.05%)d0.07(3.05%)	0.000020744	-	0.548490169
91	RY*(9)Cl4 s(1.08%)p5.36(5.78%)d86.41(93.14%)	0.000020315	-	0.881058038
92	RY*(10)Cl4 s(92.65%)p0.04(3.35%)d0.04(4.00%)	0.000000847	-	3.941910809
93	RY*(1)Cl5 s(50.63%)p0.95(47.85%)d0.03(1.52%)	0.003246360	-	0.518551156
94	RY*(2)Cl5 s(2.43%)p30.03(72.96%)d10.13(24.61%)	0.002666375	-	0.524995962
95	RY*(3)Cl5 s(0.00%)p1.00(72.06%)d0.39(27.94%)	0.002195300	-	0.533154724
96	RY*(4)Cl5 s(0.17%)p99.99(20.01%)d99.99(79.82%)	0.000274406	-	0.855251268
97	RY*(5)Cl5 s(0.00%)p1.00(22.72%)d3.40(77.28%)	0.000240038	-	0.840907458
98	RY*(6)Cl5 s(5.69%)p0.15(0.85%)d16.43(93.46%)	0.000091929	-	1.177178494
99	RY*(7)Cl5 s(0.13%)p40.37(5.31%)d99.99(94.56%)	0.000022802	-	0.860014506
100	RY*(8)Cl5 s(46.90%)p1.07(50.05%)d0.07(3.05%)	0.000020744	-	0.548490170
101	RY*(9)Cl5 s(1.08%)p5.36(5.78%)d86.41(93.14%)	0.000020315	-	0.881058038
102	RY*(10)Cl5 s(92.65%)p0.04(3.35%)d0.04(4.00%)	0.000000847	-	3.941910808

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-Br2	1, 2	1.985733359	-	-0.671616903
2	BD(1)C1-Cl3	3, 4	1.989661968	-	-0.762613754
3	BD(1)C1-Cl4	5, 6	1.989662023	-	-0.762614956
4	BD(1)C1-Cl5	7, 8	1.989662023	-	-0.762614956
5	CR(1)C1	9	1.999754548	-	-10.368974165
6	CR(1)Br2	10	2.000000000	-	-476.756337572
7	CR(2)Br2	11	1.999958804	-	-67.126914337
8	CR(3)Br2	12	1.999753370	-	-9.200219762
9	CR(4)Br2	13	1.999997410	-	-56.364115394
10	CR(5)Br2	14	1.999988866	-	-6.607457953
11	CR(6)Br2	15	1.999997410	-	-56.364115432
12	CR(7)Br2	16	1.999988866	-	-6.607458070
13	CR(8)Br2	17	1.999985522	-	-56.368142428
14	CR(9)Br2	18	1.999787458	-	-6.619083530
15	CR(10)Br2	19	1.999997867	-	-2.670462824
16	CR(11)Br2	20	1.999943675	-	-2.682609580
17	CR(12)Br2	21	1.999943676	-	-2.682609663
18	CR(13)Br2	22	1.999997867	-	-2.670462822
19	CR(14)Br2	23	1.999776420	-	-2.686410852
20	CR(1)Cl3	24	1.999999867	-	-100.233322134
21	CR(2)Cl3	25	1.999691089	-	-10.514509295
22	CR(3)Cl3	26	1.999988013	-	-7.251478654
23	CR(4)Cl3	27	1.999867757	-	-7.259797101
24	CR(5)Cl3	28	1.999974682	-	-7.252506951
25	CR(1)Cl4	29	1.999999867	-	-100.233327516
26	CR(2)Cl4	30	1.999691091	-	-10.514505231
27	CR(3)Cl4	31	1.999897821	-	-7.257718393
28	CR(4)Cl4	32	1.999957950	-	-7.253559153
29	CR(5)Cl4	33	1.999974682	-	-7.252508006
30	CR(1)Cl5	34	1.999999867	-	-100.233327516
31	CR(2)Cl5	35	1.999691092	-	-10.514505236
32	CR(3)Cl5	36	1.999897821	-	-7.257718393
33	CR(4)Cl5	37	1.999957950	-	-7.253559153
34	CR(5)Cl5	38	1.999974682	-	-7.252508006
35	LP(1)Br2	39	1.991782277	-	-1.020937627
36	LP(2)Br2	40	1.957759739	-	-0.317278323
37	LP(3)Br2	41	1.957758761	-	-0.317279183
38	LP(1)Cl3	42	1.988807955	-	-0.995209394
39	LP(2)Cl3	43	1.944716502	-	-0.349104136
40	LP(3)Cl3	44	1.942926963	-	-0.349363283
41	LP(1)Cl4	45	1.988807918	-	-0.995210536
42	LP(2)Cl4	46	1.944716328	-	-0.349105206
43	LP(3)Cl4	47	1.942926808	-	-0.349364903
44	LP(1)Cl5	48	1.988807919	-	-0.995210536
45	LP(2)Cl5	49	1.944716328	-	-0.349105206
46	LP(3)Cl5	50	1.942926808	-	-0.349364903
47	RY*(1)C1	51	0.015013645	-	0.656247118
48	RY*(2)C1	52	0.015013926	-	0.656247239
49	RY*(3)C1	53	0.011511195	-	0.726818245
50	RY*(4)C1	54	0.002275222	-	1.609760928
51	RY*(5)C1	55	0.002275241	-	1.609760884
52	RY*(6)C1	56	0.002016877	-	1.144418423
53	RY*(7)C1	57	0.001248799	-	1.766079147
54	RY*(8)C1	58	0.001122765	-	1.824914008
55	RY*(9)C1	59	0.001122737	-	1.824913777
56	RY*(10)C1	60	0.000002479	-	3.727807930
57	RY*(1)Br2	61	0.002264807	-	0.604582243
58	RY*(2)Br2	62	0.001290240	-	0.490912971
59	RY*(3)Br2	63	0.001290331	-	0.490920359
60	RY*(4)Br2	64	0.000552545	-	0.595445934
61	RY*(5)Br2	65	0.000552558	-	0.595436922
62	RY*(6)Br2	66	0.000238197	-	0.944666144
63	RY*(7)Br2	67	0.000071076	-	0.590218942
64	RY*(8)Br2	68	0.000037803	-	0.515985936
65	RY*(9)Br2	69	0.000037808	-	0.515988634
66	RY*(10)Br2	70	0.000000212	-	29.096367366
67	RY*(11)Br2	71	0.000009137	-	1.509067184
68	RY*(12)Br2	72	0.000000201	-	52.307859167
69	RY*(1)Cl3	73	0.003246261	-	0.518556406
70	RY*(2)Cl3	74	0.002666313	-	0.524992220
71	RY*(3)Cl3	75	0.002195269	-	0.533154634
72	RY*(4)Cl3	76	0.000274423	-	0.855258494
73	RY*(5)Cl3	77	0.000240032	-	0.840907387
74	RY*(6)Cl3	78	0.000091929	-	1.177173931
75	RY*(7)Cl3	79	0.000019731	-	0.876818497
76	RY*(8)Cl3	80	0.000020904	-	0.556148156
77	RY*(9)Cl3	81	0.000023228	-	0.856605059
78	RY*(10)Cl3	82	0.000000847	-	3.941898137
79	RY*(1)Cl4	83	0.003246360	-	0.518551156
80	RY*(2)Cl4	84	0.002666375	-	0.524995962
81	RY*(3)Cl4	85	0.002195300	-	0.533154724
82	RY*(4)Cl4	86	0.000274406	-	0.855251268
83	RY*(5)Cl4	87	0.000240038	-	0.840907458
84	RY*(6)Cl4	88	0.000091929	-	1.177178494
85	RY*(7)Cl4	89	0.000022802	-	0.860014506
86	RY*(8)Cl4	90	0.000020744	-	0.548490169
87	RY*(9)Cl4	91	0.000020315	-	0.881058038
88	RY*(10)Cl4	92	0.000000847	-	3.941910809
89	RY*(1)Cl5	93	0.003246360	-	0.518551156
90	RY*(2)Cl5	94	0.002666375	-	0.524995962
91	RY*(3)Cl5	95	0.002195300	-	0.533154724
92	RY*(4)Cl5	96	0.000274406	-	0.855251268
93	RY*(5)Cl5	97	0.000240038	-	0.840907458
94	RY*(6)Cl5	98	0.000091929	-	1.177178494
95	RY*(7)Cl5	99	0.000022802	-	0.860014506
96	RY*(8)Cl5	100	0.000020744	-	0.548490170
97	RY*(9)Cl5	101	0.000020315	-	0.881058038
98	RY*(10)Cl5	102	0.000000847	-	3.941910808
99	BD*(1)C1-Br2		0.117456855	-	-0.025244219
100	BD*(1)C1-Cl3		0.103149346	-	0.035791270
101	BD*(1)C1-Cl4		0.103149575	-	0.035790478
102	BD*(1)C1-Cl5		0.103149575	-	0.035790478

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