WebMO Job Summary

392036: C2H5Br bromoethane, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C2H5Br
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2653.39933261 Hartree
Dipole Moment 2.2966 Debye
Server class (393614)
CPU time 94.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 30.2579472 1.00929647803
b 3.6930284 0.12318616768
c 3.4329244 0.11451003214

Partial Charges

Atom Symbol Charge
1 C -0.370573  
2 C -0.218009  
3 Br -0.082422  
4 H 0.142883  
5 H 0.142883  
6 H 0.122927  
7 H 0.131155  
8 H 0.131155  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -482.80326
2 - 2 - -62.45771
3 - 2 - -56.27745
4 - 2 - -56.27362
5 - 2 - -56.27359
6 - 2 - -10.23289
7 - 2 - -10.18144
8 - 2 - -8.67642
9 - 2 - -6.50729
10 - 2 - -6.495
11 - 2 - -6.49491
12 - 2 - -2.61754
13 - 2 - -2.61406
14 - 2 - -2.61398
15 - 2 - -2.60422
16 - 2 - -2.60421
17 - 2 - -0.82072
18 - 2 - -0.73607
19 - 2 - -0.62593
20 - 2 - -0.48089
21 - 2 - -0.44943
22 - 2 - -0.41342
23 - 2 - -0.38242
24 - 2 - -0.35676
25 - 2 - -0.2801
26 - 2 - -0.27899
27 - 0 - -0.02374
28 - 0 - 0.00221
29 - 0 - 0.0242
30 - 0 - 0.03636
31 - 0 - 0.03912
32 - 0 - 0.06686
33 - 0 - 0.07155
34 - 0 - 0.07338
35 - 0 - 0.07673
36 - 0 - 0.0815
37 - 0 - 0.10632
38 - 0 - 0.11864
39 - 0 - 0.13094
40 - 0 - 0.1484
41 - 0 - 0.16124
42 - 0 - 0.17023
43 - 0 - 0.21893
44 - 0 - 0.23086
45 - 0 - 0.27649
46 - 0 - 0.32464
47 - 0 - 0.33645
48 - 0 - 0.3432
49 - 0 - 0.36041
50 - 0 - 0.38256
51 - 0 - 0.39586
52 - 0 - 0.41264
53 - 0 - 0.42623
54 - 0 - 0.43647
55 - 0 - 0.44638
56 - 0 - 0.49757
57 - 0 - 0.50771
58 - 0 - 0.51801
59 - 0 - 0.54199
60 - 0 - 0.57898
61 - 0 - 0.58035
62 - 0 - 0.59629
63 - 0 - 0.65919
64 - 0 - 0.69848
65 - 0 - 0.74391
66 - 0 - 0.76762
67 - 0 - 0.78776
68 - 0 - 0.85755
69 - 0 - 0.88945
70 - 0 - 0.90548
71 - 0 - 1.02148
72 - 0 - 1.03405
73 - 0 - 1.11731
74 - 0 - 1.16305
75 - 0 - 1.19943
76 - 0 - 1.23676
77 - 0 - 1.27333
78 - 0 - 1.44252
79 - 0 - 1.61307
80 - 0 - 1.68877
81 - 0 - 1.70005
82 - 0 - 1.76139
83 - 0 - 1.80515
84 - 0 - 1.83845
85 - 0 - 1.84888
86 - 0 - 1.88212
87 - 0 - 1.93535
88 - 0 - 1.95144
89 - 0 - 1.95582
90 - 0 - 2.02331
91 - 0 - 2.10857
92 - 0 - 2.12828
93 - 0 - 2.13673
94 - 0 - 2.15808
95 - 0 - 2.25302
96 - 0 - 2.25836
97 - 0 - 2.31239
98 - 0 - 2.3518
99 - 0 - 2.39773
100 - 0 - 2.41496
101 - 0 - 2.61115
102 - 0 - 2.65228
103 - 0 - 2.72655
104 - 0 - 2.74312
105 - 0 - 2.7827
106 - 0 - 2.99058
107 - 0 - 3.14001
108 - 0 - 3.19198
109 - 0 - 3.22485
110 - 0 - 3.23222
111 - 0 - 3.27658
112 - 0 - 3.3489
113 - 0 - 3.3804
114 - 0 - 3.43191
115 - 0 - 3.47506
116 - 0 - 3.52375
117 - 0 - 3.78515
118 - 0 - 4.17179
119 - 0 - 4.19726
120 - 0 - 4.21271
121 - 0 - 4.42446
122 - 0 - 6.20464
123 - 0 - 6.21996
124 - 0 - 6.26319
125 - 0 - 6.29291
126 - 0 - 6.3349
127 - 0 - 6.75079
128 - 0 - 7.56976
129 - 0 - 7.57838
130 - 0 - 7.71653
131 - 0 - 23.83723
132 - 0 - 23.9664
133 - 0 - 47.96774
134 - 0 - 289.77917
135 - 0 - 289.78802
136 - 0 - 289.96114102
137 - 0 - 999.9
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.59617  
2 C -0.40205  
3 Br -0.03939  
4 H 0.20498  
5 H 0.20498  
6 H 0.20866  
7 H 0.20950  
8 H 0.20950  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999338542 - -10.037410123
2 C1 Val(2S) 1.091527355 - -0.274569193
3 C1 Ryd(3S) 0.002163112 - 0.613626187
4 C1 Ryd(4S) 0.000298279 - 0.680133922
5 C1 Ryd(5S) 0.000001272 - 23.349292285
6 C1 Val(2p) 1.130416427 - -0.112092442
7 C1 Ryd(4p) 0.001375043 - 0.443765053
8 C1 Ryd(3p) 0.000324375 - 0.302862325
9 C1 Ryd(5p) 0.000085211 - 3.066771723
10 C1 Val(2p) 1.140923450 - -0.113908934
11 C1 Ryd(4p) 0.002607252 - 0.462765147
12 C1 Ryd(3p) 0.000199132 - 0.295054540
13 C1 Ryd(5p) 0.000101862 - 3.084835929
14 C1 Val(2p) 1.219228094 - -0.109348054
15 C1 Ryd(4p) 0.001724348 - 0.453702070
16 C1 Ryd(3p) 0.000247528 - 0.288835749
17 C1 Ryd(5p) 0.000001999 - 3.121719349
18 C1 Ryd(3d) 0.001424721 - 1.873383863
19 C1 Ryd(4d) 0.000016994 - 2.921786624
20 C1 Ryd(3d) 0.001566742 - 1.852351880
21 C1 Ryd(4d) 0.000046847 - 2.926976258
22 C1 Ryd(3d) 0.000221285 - 1.542868582
23 C1 Ryd(4d) 0.000122854 - 2.654773047
24 C1 Ryd(3d) 0.000648948 - 1.683650645
25 C1 Ryd(4d) 0.000065345 - 2.763711537
26 C1 Ryd(3d) 0.001479840 - 1.795911789
27 C1 Ryd(4d) 0.000017609 - 2.865402109
28 C2 Cor(1S) 1.999183089 - -10.109225344
29 C2 Val(2S) 1.121836506 - -0.342860306
30 C2 Ryd(3S) 0.002566033 - 0.399664996
31 C2 Ryd(4S) 0.001033047 - 0.836985964
32 C2 Ryd(5S) 0.000003607 - 23.479779224
33 C2 Val(2p) 1.112722036 - -0.134775623
34 C2 Ryd(4p) 0.001542044 - 0.545906851
35 C2 Ryd(3p) 0.000175042 - 0.495177311
36 C2 Ryd(5p) 0.000079066 - 2.847855179
37 C2 Val(2p) 0.927510589 - -0.176687620
38 C2 Ryd(4p) 0.002233079 - 0.643652365
39 C2 Ryd(3p) 0.001225598 - 0.485752913
40 C2 Ryd(5p) 0.000074387 - 2.616034943
41 C2 Val(2p) 1.219177663 - -0.123963997
42 C2 Ryd(4p) 0.001565207 - 0.571272640
43 C2 Ryd(3p) 0.000416452 - 0.543361554
44 C2 Ryd(5p) 0.000086512 - 2.788251398
45 C2 Ryd(3d) 0.002389384 - 1.302757671
46 C2 Ryd(4d) 0.000080834 - 3.335495623
47 C2 Ryd(3d) 0.002107707 - 1.293972862
48 C2 Ryd(4d) 0.000139920 - 3.452691632
49 C2 Ryd(3d) 0.001255685 - 0.988359107
50 C2 Ryd(4d) 0.000078780 - 3.107604273
51 C2 Ryd(3d) 0.001752162 - 1.123113728
52 C2 Ryd(4d) 0.000148078 - 3.269670160
53 C2 Ryd(3d) 0.002576398 - 1.208163076
54 C2 Ryd(4d) 0.000092970 - 3.333562903
55 Br3 Cor(1S) 1.999999998 - -481.566824307
56 Br3 Cor(2S) 1.999999925 - -60.636708600
57 Br3 Cor(3S) 1.999862777 - -11.409601744
58 Br3 Val(4S) 1.896431032 - -0.995282601
59 Br3 Ryd(6S) 0.002069117 - 0.886124896
60 Br3 Ryd(5S) 0.000534201 - 0.309660170
61 Br3 Ryd(7S) 0.000000995 - 14.904358859
62 Br3 Ryd(8S) 0.000000071 - 95.961329487
63 Br3 Ryd(9S) 0.000000000 - 964.237447955
64 Br3 Cor(2p) 1.999999963 - -56.069396592
65 Br3 Cor(3p) 1.999983486 - -6.694194072
66 Br3 Val(4p) 1.901650451 - -0.283189353
67 Br3 Ryd(6p) 0.001254061 - 0.400903130
68 Br3 Ryd(5p) 0.000176908 - 0.302559213
69 Br3 Ryd(7p) 0.000005423 - 3.456861625
70 Br3 Ryd(8p) 0.000000497 - 11.130936471
71 Br3 Ryd(9p) 0.000000001 - 284.642083274
72 Br3 Cor(2p) 1.999999876 - -56.072370455
73 Br3 Cor(3p) 1.999930366 - -6.702062441
74 Br3 Val(4p) 1.245055232 - -0.245341001
75 Br3 Ryd(6p) 0.003089551 - 0.401292222
76 Br3 Ryd(5p) 0.000312609 - 0.279777303
77 Br3 Ryd(7p) 0.000013546 - 3.804585346
78 Br3 Ryd(8p) 0.000001278 - 11.018742436
79 Br3 Ryd(9p) 0.000000006 - 284.647373920
80 Br3 Cor(2p) 1.999999976 - -56.069020345
81 Br3 Cor(3p) 1.999988155 - -6.693167985
82 Br3 Val(4p) 1.983154335 - -0.288545706
83 Br3 Ryd(6p) 0.001029591 - 0.382011372
84 Br3 Ryd(5p) 0.000120144 - 0.301239070
85 Br3 Ryd(7p) 0.000001549 - 3.388023757
86 Br3 Ryd(8p) 0.000000478 - 11.149522076
87 Br3 Ryd(9p) 0.000000001 - 284.641841570
88 Br3 Cor(3d) 1.999898881 - -2.613895596
89 Br3 Ryd(4d) 0.001257797 - 0.908840849
90 Br3 Ryd(5d) 0.000017300 - 2.033284015
91 Br3 Ryd(6d) 0.000001412 - 6.026305541
92 Br3 Cor(3d) 1.999989216 - -2.605122928
93 Br3 Ryd(4d) 0.000330457 - 0.678652103
94 Br3 Ryd(5d) 0.000063004 - 1.756361062
95 Br3 Ryd(6d) 0.000000405 - 6.019150729
96 Br3 Cor(3d) 1.999957281 - -2.612949651
97 Br3 Ryd(4d) 0.000733657 - 0.810907939
98 Br3 Ryd(5d) 0.000012966 - 1.963301135
99 Br3 Ryd(6d) 0.000000998 - 6.004232820
100 Br3 Cor(3d) 1.999858750 - -2.613856916
101 Br3 Ryd(4d) 0.001888291 - 0.951076935
102 Br3 Ryd(5d) 0.000014108 - 2.032353293
103 Br3 Ryd(6d) 0.000000998 - 6.035531092
104 Br3 Cor(3d) 1.999922452 - -2.607355850
105 Br3 Ryd(4d) 0.000756920 - 0.792109525
106 Br3 Ryd(5d) 0.000020340 - 1.888185593
107 Br3 Ryd(6d) 0.000000712 - 6.030896940
108 H4 Val(1S) 0.792782055 - 0.016489608
109 H4 Ryd(2S) 0.001528293 - 0.517047178
110 H4 Ryd(3S) 0.000139140 - 2.247421258
111 H4 Ryd(2p) 0.000161944 - 2.268619482
112 H4 Ryd(2p) 0.000162773 - 1.939701323
113 H4 Ryd(2p) 0.000246654 - 2.496122967
114 H5 Val(1S) 0.792782055 - 0.016489608
115 H5 Ryd(2S) 0.001528293 - 0.517047178
116 H5 Ryd(3S) 0.000139140 - 2.247421258
117 H5 Ryd(2p) 0.000161944 - 2.268619482
118 H5 Ryd(2p) 0.000162773 - 1.939701323
119 H5 Ryd(2p) 0.000246654 - 2.496122967
120 H6 Val(1S) 0.790010913 - 0.013737340
121 H6 Ryd(2S) 0.000798199 - 0.734453004
122 H6 Ryd(3S) 0.000088741 - 1.988223483
123 H6 Ryd(2p) 0.000098564 - 2.070735631
124 H6 Ryd(2p) 0.000245263 - 2.703263235
125 H6 Ryd(2p) 0.000098274 - 1.904028210
126 H7 Val(1S) 0.788936334 - 0.025286706
127 H7 Ryd(2S) 0.000988398 - 0.692274794
128 H7 Ryd(3S) 0.000107579 - 2.057688470
129 H7 Ryd(2p) 0.000167443 - 2.258300309
130 H7 Ryd(2p) 0.000112318 - 1.982376384
131 H7 Ryd(2p) 0.000188150 - 2.495884362
132 H8 Val(1S) 0.788936334 - 0.025286706
133 H8 Ryd(2S) 0.000988398 - 0.692274794
134 H8 Ryd(3S) 0.000107579 - 2.057688469
135 H8 Ryd(2p) 0.000167443 - 2.258300309
136 H8 Ryd(2p) 0.000112318 - 1.982376384
137 H8 Ryd(2p) 0.000188150 - 2.495884362

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(29.45%)p2.39(70.43%)d0.00(0.12%) 0.982674954 - -0.132152538
2 BD(1)C2(C1) 2s(32.93%)p2.03(66.95%)d0.00(0.12%) 1.023687775 - -0.159170112
3 BD(1)C1(H6) 1s(23.11%)p3.32(76.77%)d0.00(0.11%) 1.192299649 - -0.153418319
4 BD(1)H6(C1) 6s(99.98%)p0.00(0.02%) 0.790205417 - 0.015480261
5 BD(1)C1(H7) 1s(23.78%)p3.20(76.11%)d0.00(0.10%) 1.207798631 - -0.153510584
6 BD(1)H7(C1) 7s(99.98%)p0.00(0.02%) 0.789125609 - 0.027047284
7 BD(1)C1(H8) 1s(23.78%)p3.20(76.11%)d0.00(0.10%) 1.207798631 - -0.153510584
8 BD(1)H8(C1) 8s(99.98%)p0.00(0.02%) 0.789125609 - 0.027047284
9 BD(1)C2(Br3) 2s(16.53%)p5.03(83.13%)d0.02(0.35%) 0.944040954 - -0.254546830
10 BD(1)Br3(C2) 3s(11.14%)p7.95(88.57%)d0.03(0.29%) 1.073039792 - -0.277431184
11 BD(1)C2(H4) 2s(25.38%)p2.93(74.49%)d0.01(0.13%) 1.212867027 - -0.174510350
12 BD(1)H4(C2) 4s(99.97%)p0.00(0.03%) 0.793018581 - 0.019403776
13 BD(1)C2(H5) 2s(25.38%)p2.93(74.49%)d0.01(0.13%) 1.212867027 - -0.174510350
14 BD(1)H5(C2) 5s(99.97%)p0.00(0.03%) 0.793018581 - 0.019403776
15 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999337110 - -10.037437454
16 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999178507 - -10.109077746
17 CR(1)Br3 s(100.00%) 1.999999998 - -481.566824186
18 CR(2)Br3 s(100.00%) 1.999999925 - -60.636706929
19 CR(3)Br3 s(100.00%)p0.00(0.00%) 1.999862446 - -11.409798058
20 CR(4)Br3 s(0.00%)p1.00(100.00%) 1.999999963 - -56.069396545
21 CR(5)Br3 s(0.00%)p1.00(100.00%) 1.999983432 - -6.694214446
22 CR(6)Br3 s(0.00%)p1.00(100.00%) 1.999999876 - -56.072370271
23 CR(7)Br3 s(0.00%)p1.00(100.00%) 1.999930275 - -6.702009144
24 CR(8)Br3 s(0.00%)p1.00(100.00%) 1.999999976 - -56.069020383
25 CR(9)Br3 s(0.00%)p1.00(100.00%) 1.999988118 - -6.693194940
26 CR(10)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999899661 - -2.613896067
27 CR(11)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999989187 - -2.605122964
28 CR(12)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999957105 - -2.612949956
29 CR(13)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999858717 - -2.613857026
30 CR(14)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999922263 - -2.607355828
31 LP(1)Br3 s(88.27%)p0.13(11.73%)d0.00(0.00%) 1.998152138 - -0.940749904
32 LP(2)Br3 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.983779134 - -0.288645168
33 LP(3)Br3 s(0.75%)p99.99(99.25%)d0.01(0.01%) 1.980563780 - -0.293558821
34 RY*(1)C1 s(25.48%)p2.80(71.47%)d0.12(3.05%) 0.003433397 - 0.561698008
35 RY*(2)C1 s(0.00%)p1.00(87.04%)d0.15(12.96%) 0.001819840 - 0.798220955
36 RY*(3)C1 s(9.27%)p9.51(88.08%)d0.29(2.65%) 0.000441334 - 1.597430579
37 RY*(4)C1 s(10.77%)p3.01(32.40%)d5.28(56.83%) 0.000268726 - 1.095540160
38 RY*(5)C1 s(34.84%)p1.36(47.39%)d0.51(17.78%) 0.000195407 - 0.831324821
39 RY*(6)C1 s(0.00%)p1.00(20.96%)d3.77(79.04%) 0.000086279 - 1.254521242
40 RY*(7)C1 s(99.80%)p0.00(0.17%)d0.00(0.04%) 0.000000037 - 23.225418435
41 RY*(8)C1 s(0.20%)p99.99(87.59%)d59.99(12.20%) 0.000002445 - 0.478458927
42 RY*(9)C1 s(9.77%)p8.29(81.07%)d0.94(9.15%) 0.000002065 - 2.704916418
43 RY*(10)C1 s(66.33%)p0.41(27.29%)d0.10(6.37%) 0.000004536 - 0.787485633
44 RY*(11)C1 s(0.00%)p1.00(69.11%)d0.45(30.89%) 0.000000297 - 0.750101246
45 RY*(12)C1 s(0.00%)p1.00(99.84%)d0.00(0.16%) 0.000000242 - 3.132304590
46 RY*(13)C1 s(5.29%)p1.38(7.30%)d16.52(87.41%) 0.000003760 - 1.722112155
47 RY*(14)C1 s(0.65%)p0.65(0.42%)d99.99(98.93%) 0.000000866 - 2.990387674
48 RY*(15)C1 s(23.03%)p2.61(60.14%)d0.73(16.83%) 0.000001584 - 0.497083464
49 RY*(16)C1 s(0.00%)p1.00(5.92%)d15.88(94.08%) 0.000000682 - 1.844583059
50 RY*(17)C1 s(0.00%)p1.00(12.14%)d7.24(87.86%) 0.000000250 - 1.863218941
51 RY*(18)C1 s(0.00%)p1.00(5.13%)d18.51(94.87%) 0.000000098 - 3.196809100
52 RY*(19)C1 s(12.10%)p7.26(87.83%)d0.01(0.07%) 0.000000271 - 2.136737516
53 RY*(20)C1 s(1.31%)p1.17(1.53%)d74.16(97.16%) 0.000002156 - 2.871868604
54 RY*(21)C1 s(0.98%)p6.48(6.34%)d94.68(92.68%) 0.000000652 - 1.765026066
55 RY*(22)C1 s(0.05%)p27.45(1.41%)d99.99(98.54%) 0.000000569 - 2.921633755
56 RY*(1)C2 s(7.28%)p8.26(60.10%)d4.48(32.63%) 0.003473296 - 0.647282697
57 RY*(2)C2 s(0.00%)p1.00(52.76%)d0.90(47.24%) 0.002417885 - 0.671792360
58 RY*(3)C2 s(2.84%)p24.73(70.26%)d9.46(26.90%) 0.001287438 - 1.042984786
59 RY*(4)C2 s(0.00%)p1.00(38.90%)d1.57(61.10%) 0.000923196 - 1.322458320
60 RY*(5)C2 s(44.84%)p0.63(28.36%)d0.60(26.80%) 0.000727972 - 0.840530157
61 RY*(6)C2 s(39.64%)p0.53(21.10%)d0.99(39.26%) 0.000395074 - 1.302244224
62 RY*(7)C2 s(41.47%)p0.99(41.20%)d0.42(17.33%) 0.000111823 - 0.799829332
63 RY*(8)C2 s(16.78%)p2.03(34.03%)d2.93(49.19%) 0.000042563 - 1.018838330
64 RY*(9)C2 s(9.58%)p8.89(85.22%)d0.54(5.20%) 0.000002051 - 2.402766162
65 RY*(10)C2 s(3.38%)p27.83(94.11%)d0.74(2.51%) 0.000007927 - 0.585083027
66 RY*(11)C2 s(0.00%)p1.00(96.35%)d0.04(3.65%) 0.000003993 - 0.597139535
67 RY*(12)C2 s(0.00%)p1.00(82.75%)d0.21(17.25%) 0.000000316 - 2.627967431
68 RY*(13)C2 s(14.43%)p5.89(85.05%)d0.04(0.51%) 0.000000505 - 2.311240021
69 RY*(14)C2 s(1.22%)p1.08(1.32%)d79.75(97.46%) 0.000001367 - 3.340907288
70 RY*(15)C2 s(0.00%)p1.00(25.34%)d2.95(74.66%) 0.000001064 - 1.340282946
71 RY*(16)C2 s(0.00%)p1.00(2.70%)d36.07(97.30%) 0.000000374 - 2.954701235
72 RY*(17)C2 s(99.56%)p0.00(0.15%)d0.00(0.28%) 0.000000045 - 23.204028377
73 RY*(18)C2 s(0.00%)p1.00(1.38%)d71.45(98.62%) 0.000000025 - 3.226676010
74 RY*(19)C2 s(15.01%)p4.50(67.49%)d1.17(17.50%) 0.000008936 - 0.816559833
75 RY*(20)C2 s(2.25%)p2.44(5.48%)d40.99(92.27%) 0.000002681 - 3.073507183
76 RY*(21)C2 s(0.44%)p8.74(3.82%)d99.99(95.75%) 0.000000943 - 1.325867317
77 RY*(22)C2 s(1.05%)p2.95(3.10%)d91.24(95.85%) 0.000001110 - 3.200702301
78 RY*(1)Br3 s(16.78%)p2.96(49.73%)d2.00(33.49%) 0.001749843 - 0.506544462
79 RY*(2)Br3 s(0.00%)p1.00(41.79%)d1.39(58.21%) 0.001530847 - 0.606173347
80 RY*(3)Br3 s(30.72%)p1.48(45.58%)d0.77(23.70%) 0.000813081 - 0.511000599
81 RY*(4)Br3 s(24.24%)p1.46(35.38%)d1.67(40.37%) 0.000160669 - 0.451338003
82 RY*(5)Br3 s(0.00%)p1.00(8.65%)d10.56(91.35%) 0.000133410 - 0.440810078
83 RY*(6)Br3 s(13.13%)p2.53(33.23%)d4.08(53.64%) 0.000042056 - 1.126330425
84 RY*(7)Br3 s(23.35%)p1.62(37.93%)d1.66(38.72%) 0.000014401 - 1.360581845
85 RY*(8)Br3 s(0.62%)p99.99(93.43%)d9.62(5.95%) 0.000001392 - 3.253883848
86 RY*(9)Br3 s(0.12%)p99.99(99.71%)d1.43(0.17%) 0.000000237 - 11.103879069
87 RY*(10)Br3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 284.641366715
88 RY*(11)Br3 s(98.10%)p0.01(1.02%)d0.01(0.88%) 0.000000328 - 14.497623313
89 RY*(12)Br3 s(21.65%)p2.52(54.64%)d1.10(23.71%) 0.000001526 - 0.410798613
90 RY*(13)Br3 s(1.74%)p53.95(93.76%)d2.59(4.50%) 0.000006173 - 3.567202366
91 RY*(14)Br3 s(0.23%)p99.99(98.93%)d3.60(0.84%) 0.000000539 - 10.837484598
92 RY*(15)Br3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000003 - 284.545281182
93 RY*(16)Br3 s(99.85%)p0.00(0.09%)d0.00(0.06%) 0.000000033 - 96.166962248
94 RY*(17)Br3 s(0.00%)p1.00(92.34%)d0.08(7.66%) 0.000000690 - 0.261665538
95 RY*(18)Br3 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000565 - 3.391156583
96 RY*(19)Br3 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.000000227 - 11.148369064
97 RY*(20)Br3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 284.642601025
98 RY*(21)Br3 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 964.237639021
99 RY*(22)Br3 s(1.39%)p1.74(2.41%)d69.35(96.20%) 0.000000408 - 1.991894730
100 RY*(23)Br3 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000000137 - 6.032729024
101 RY*(24)Br3 s(0.00%)p1.00(55.80%)d0.79(44.20%) 0.000002497 - 0.687751317
102 RY*(25)Br3 s(0.00%)p1.00(1.39%)d70.74(98.61%) 0.000000131 - 1.889191179
103 RY*(26)Br3 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000000070 - 6.038806988
104 RY*(27)Br3 s(59.79%)p0.26(15.40%)d0.41(24.81%) 0.000001583 - 1.012408743
105 RY*(28)Br3 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000000165 - 1.974246181
106 RY*(29)Br3 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000000091 - 6.014599129
107 RY*(30)Br3 s(5.21%)p9.85(51.26%)d8.36(43.53%) 0.000002542 - 0.558719987
108 RY*(31)Br3 s(1.28%)p4.42(5.68%)d72.41(93.04%) 0.000000306 - 1.864273371
109 RY*(32)Br3 s(0.01%)p1.00(0.05%)d99.99(99.94%) 0.000000202 - 6.000394401
110 RY*(33)Br3 s(0.51%)p99.99(81.21%)d35.70(18.28%) 0.000001379 - 0.375220624
111 RY*(34)Br3 s(1.12%)p0.85(0.95%)d87.56(97.93%) 0.000000068 - 1.981739638
112 RY*(35)Br3 s(0.00%)p0.00(0.00%)d1.00(99.99%) 0.000000155 - 6.035412151
113 RY*(1)H4 s(95.56%)p0.05(4.44%) 0.001609285 - 0.613407749
114 RY*(2)H4 s(52.81%)p0.89(47.19%) 0.000187951 - 2.146543169
115 RY*(3)H4 s(26.78%)p2.73(73.22%) 0.000110275 - 1.941763440
116 RY*(4)H4 s(19.23%)p4.20(80.77%) 0.000058408 - 2.197765226
117 RY*(5)H4 s(5.65%)p16.69(94.35%) 0.000036359 - 2.566518457
118 RY*(1)H5 s(95.56%)p0.05(4.44%) 0.001609285 - 0.613407749
119 RY*(2)H5 s(52.81%)p0.89(47.19%) 0.000187951 - 2.146543169
120 RY*(3)H5 s(26.78%)p2.73(73.22%) 0.000110275 - 1.941763440
121 RY*(4)H5 s(19.23%)p4.20(80.77%) 0.000058408 - 2.197765226
122 RY*(5)H5 s(5.65%)p16.69(94.35%) 0.000036359 - 2.566518457
123 RY*(1)H6 s(96.48%)p0.04(3.52%) 0.000827269 - 0.840924609
124 RY*(2)H6 s(47.92%)p1.09(52.08%) 0.000135476 - 2.014127764
125 RY*(3)H6 s(0.00%)p1.00(100.00%) 0.000098274 - 1.904028210
126 RY*(4)H6 s(46.42%)p1.15(53.58%) 0.000048903 - 2.160798149
127 RY*(5)H6 s(9.20%)p9.87(90.80%) 0.000024615 - 2.479081910
128 RY*(1)H7 s(98.11%)p0.02(1.89%) 0.001007685 - 0.746406066
129 RY*(2)H7 s(49.70%)p1.01(50.30%) 0.000156546 - 1.977798427
130 RY*(3)H7 s(0.10%)p99.99(99.90%) 0.000103225 - 1.937038578
131 RY*(4)H7 s(39.18%)p1.55(60.82%) 0.000055162 - 2.346794274
132 RY*(5)H7 s(12.93%)p6.74(87.07%) 0.000051995 - 2.476726396
133 RY*(1)H8 s(98.11%)p0.02(1.89%) 0.001007685 - 0.746406066
134 RY*(2)H8 s(49.70%)p1.01(50.30%) 0.000156546 - 1.977798427
135 RY*(3)H8 s(0.10%)p99.99(99.90%) 0.000103225 - 1.937038578
136 RY*(4)H8 s(39.18%)p1.55(60.82%) 0.000055162 - 2.346794274
137 RY*(5)H8 s(12.93%)p6.74(87.07%) 0.000051995 - 2.476726396

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 231, 232 1.996905014 - -0.663452406
2 BD(1)C1-H6 233, 234 1.972633536 - -0.514005077
3 BD(1)C1-H7 235, 236 1.988483366 - -0.514429690
4 BD(1)C1-H8 237, 238 1.988483366 - -0.514429690
5 BD(1)C2-Br3 239, 240 1.988066844 - -0.574542043
6 BD(1)C2-H4 241, 242 1.988078705 - -0.539680488
7 BD(1)C2-H5 243, 244 1.988078705 - -0.539680488
8 CR(1)C1 245 1.999337110 - -10.037437454
9 CR(1)C2 246 1.999178507 - -10.109077746
10 CR(1)Br3 247 1.999999998 - -481.566824186
11 CR(2)Br3 248 1.999999925 - -60.636706929
12 CR(3)Br3 249 1.999862446 - -11.409798058
13 CR(4)Br3 250 1.999999963 - -56.069396545
14 CR(5)Br3 251 1.999983432 - -6.694214446
15 CR(6)Br3 252 1.999999876 - -56.072370271
16 CR(7)Br3 253 1.999930275 - -6.702009144
17 CR(8)Br3 254 1.999999976 - -56.069020383
18 CR(9)Br3 255 1.999988118 - -6.693194940
19 CR(10)Br3 256 1.999899660 - -2.613896066
20 CR(11)Br3 257 1.999989187 - -2.605122964
21 CR(12)Br3 258 1.999957104 - -2.612949954
22 CR(13)Br3 259 1.999858717 - -2.613857026
23 CR(14)Br3 260 1.999922263 - -2.607355828
24 LP(1)Br3 261 1.998152138 - -0.940749904
25 LP(2)Br3 262 1.983779133 - -0.288645168
26 LP(3)Br3 263 1.980563779 - -0.293558821
27 RY*(1)C1 264 0.003433397 - 0.561698008
28 RY*(2)C1 265 0.001819840 - 0.798220955
29 RY*(3)C1 266 0.000441334 - 1.597430579
30 RY*(4)C1 267 0.000268726 - 1.095540160
31 RY*(5)C1 268 0.000195407 - 0.831324821
32 RY*(6)C1 269 0.000086279 - 1.254521242
33 RY*(7)C1 270 0.000000037 - 23.225418435
34 RY*(8)C1 271 0.000002445 - 0.478458927
35 RY*(9)C1 272 0.000002065 - 2.704916418
36 RY*(10)C1 273 0.000004536 - 0.787485633
37 RY*(11)C1 274 0.000000297 - 0.750101246
38 RY*(12)C1 275 0.000000242 - 3.132304590
39 RY*(13)C1 276 0.000003760 - 1.722112155
40 RY*(14)C1 277 0.000000866 - 2.990387674
41 RY*(15)C1 278 0.000001584 - 0.497083464
42 RY*(16)C1 279 0.000000682 - 1.844583059
43 RY*(17)C1 280 0.000000250 - 1.863218941
44 RY*(18)C1 281 0.000000098 - 3.196809100
45 RY*(19)C1 282 0.000000271 - 2.136737516
46 RY*(20)C1 283 0.000002156 - 2.871868604
47 RY*(21)C1 284 0.000000652 - 1.765026066
48 RY*(22)C1 285 0.000000569 - 2.921633755
49 RY*(1)C2 286 0.003473296 - 0.647282697
50 RY*(2)C2 287 0.002417885 - 0.671792360
51 RY*(3)C2 288 0.001287438 - 1.042984786
52 RY*(4)C2 289 0.000923196 - 1.322458320
53 RY*(5)C2 290 0.000727972 - 0.840530157
54 RY*(6)C2 291 0.000395074 - 1.302244224
55 RY*(7)C2 292 0.000111823 - 0.799829332
56 RY*(8)C2 293 0.000042563 - 1.018838330
57 RY*(9)C2 294 0.000002051 - 2.402766162
58 RY*(10)C2 295 0.000007927 - 0.585083027
59 RY*(11)C2 296 0.000003993 - 0.597139535
60 RY*(12)C2 297 0.000000316 - 2.627967431
61 RY*(13)C2 298 0.000000505 - 2.311240021
62 RY*(14)C2 299 0.000001367 - 3.340907288
63 RY*(15)C2 300 0.000001064 - 1.340282946
64 RY*(16)C2 301 0.000000374 - 2.954701235
65 RY*(17)C2 302 0.000000045 - 23.204028377
66 RY*(18)C2 303 0.000000025 - 3.226676010
67 RY*(19)C2 304 0.000008936 - 0.816559833
68 RY*(20)C2 305 0.000002681 - 3.073507183
69 RY*(21)C2 306 0.000000943 - 1.325867317
70 RY*(22)C2 307 0.000001110 - 3.200702301
71 RY*(1)Br3 308 0.001749843 - 0.506544462
72 RY*(2)Br3 309 0.001530847 - 0.606173347
73 RY*(3)Br3 310 0.000813081 - 0.511000599
74 RY*(4)Br3 311 0.000160669 - 0.451338003
75 RY*(5)Br3 312 0.000133410 - 0.440810078
76 RY*(6)Br3 313 0.000042056 - 1.126330425
77 RY*(7)Br3 314 0.000014401 - 1.360581845
78 RY*(8)Br3 315 0.000001392 - 3.253883848
79 RY*(9)Br3 316 0.000000237 - 11.103879069
80 RY*(10)Br3 317 0.000000001 - 284.641366715
81 RY*(11)Br3 318 0.000000328 - 14.497623313
82 RY*(12)Br3 319 0.000001526 - 0.410798613
83 RY*(13)Br3 320 0.000006173 - 3.567202366
84 RY*(14)Br3 321 0.000000539 - 10.837484598
85 RY*(15)Br3 322 0.000000003 - 284.545281182
86 RY*(16)Br3 323 0.000000033 - 96.166962248
87 RY*(17)Br3 324 0.000000690 - 0.261665538
88 RY*(18)Br3 325 0.000000565 - 3.391156583
89 RY*(19)Br3 326 0.000000227 - 11.148369064
90 RY*(20)Br3 327 0.000000001 - 284.642601025
91 RY*(21)Br3 328 0.000000000 - 964.237639021
92 RY*(22)Br3 329 0.000000408 - 1.991894730
93 RY*(23)Br3 330 0.000000137 - 6.032729024
94 RY*(24)Br3 331 0.000002497 - 0.687751317
95 RY*(25)Br3 332 0.000000131 - 1.889191179
96 RY*(26)Br3 333 0.000000070 - 6.038806988
97 RY*(27)Br3 334 0.000001583 - 1.012408743
98 RY*(28)Br3 335 0.000000165 - 1.974246181
99 RY*(29)Br3 336 0.000000091 - 6.014599129
100 RY*(30)Br3 337 0.000002542 - 0.558719987
101 RY*(31)Br3 338 0.000000306 - 1.864273371
102 RY*(32)Br3 339 0.000000202 - 6.000394401
103 RY*(33)Br3 340 0.000001379 - 0.375220624
104 RY*(34)Br3 341 0.000000068 - 1.981739638
105 RY*(35)Br3 342 0.000000155 - 6.035412151
106 RY*(1)H4 343 0.001609285 - 0.613407749
107 RY*(2)H4 344 0.000187951 - 2.146543169
108 RY*(3)H4 345 0.000110275 - 1.941763440
109 RY*(4)H4 346 0.000058408 - 2.197765226
110 RY*(5)H4 347 0.000036359 - 2.566518457
111 RY*(1)H5 348 0.001609285 - 0.613407749
112 RY*(2)H5 349 0.000187951 - 2.146543169
113 RY*(3)H5 350 0.000110275 - 1.941763440
114 RY*(4)H5 351 0.000058408 - 2.197765226
115 RY*(5)H5 352 0.000036359 - 2.566518457
116 RY*(1)H6 353 0.000827269 - 0.840924609
117 RY*(2)H6 354 0.000135476 - 2.014127764
118 RY*(3)H6 355 0.000098274 - 1.904028210
119 RY*(4)H6 356 0.000048903 - 2.160798149
120 RY*(5)H6 357 0.000024615 - 2.479081910
121 RY*(1)H7 358 0.001007685 - 0.746406066
122 RY*(2)H7 359 0.000156546 - 1.977798427
123 RY*(3)H7 360 0.000103225 - 1.937038578
124 RY*(4)H7 361 0.000055162 - 2.346794274
125 RY*(5)H7 362 0.000051995 - 2.476726396
126 RY*(1)H8 363 0.001007685 - 0.746406066
127 RY*(2)H8 364 0.000156546 - 1.977798427
128 RY*(3)H8 365 0.000103225 - 1.937038578
129 RY*(4)H8 366 0.000055162 - 2.346794274
130 RY*(5)H8 367 0.000051995 - 2.476726396
131 BD*(1)C1-C2 0.009457713 - 0.372129755
132 BD*(1)C1-H6 0.009871530 - 0.376067019
133 BD*(1)C1-H7 0.008440873 - 0.387966390
134 BD*(1)C1-H8 0.008440873 - 0.387966390
135 BD*(1)C2-Br3 0.029013901 - 0.042564029
136 BD*(1)C2-H4 0.017806903 - 0.384573914
137 BD*(1)C2-H5 0.017806903 - 0.384573914

Quote

STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE.