WebMO Job Summary

556432: C4H7Br E 1-bromo-2-butene in acetonitrile, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Acetonitrile) Geom=Connectivity
Stoichiometry C4H7Br
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2728.33576369 Hartree
Dipole Moment 3.4882 Debye
Server batch (569495)
CPU time 140.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 12.1410212 0.40498087514
b 1.0294614 0.03433913604
c 0.9910351 0.03305737264

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -482.8938 Ha
2 - 2 - -61.85649 Ha
3 - 2 - -56.37707 Ha
4 - 2 - -56.37364 Ha
5 - 2 - -56.37356 Ha
6 - 2 - -10.24436 Ha
7 - 2 - -10.20127 Ha
8 - 2 - -10.195 Ha
9 - 2 - -10.18471 Ha
10 - 2 - -8.5681 Ha
11 - 2 - -6.52131 Ha
12 - 2 - -6.5097 Ha
13 - 2 - -6.50949 Ha
14 - 2 - -2.63705 Ha
15 - 2 - -2.63387 Ha
16 - 2 - -2.63371 Ha
17 - 2 - -2.62446 Ha
18 - 2 - -2.62445 Ha
19 - 2 - -0.8221 Ha
20 - 2 - -0.77222 Ha
21 - 2 - -0.71002 Ha
22 - 2 - -0.63693 Ha
23 - 2 - -0.56003 Ha
24 - 2 - -0.46639 Ha
25 - 2 - -0.46157 Ha
26 - 2 - -0.41608 Ha
27 - 2 - -0.4035 Ha
28 - 2 - -0.38616 Ha
29 - 2 - -0.36962 Ha
30 - 2 - -0.3569 Ha
31 - 2 - -0.27952 Ha
32 - 2 - -0.27434 Ha
33 - 2 - -0.25267 Ha
34 - 0 - -0.02994 Ha
35 - 0 - 0.04386 Ha
36 - 0 - 0.11273 Ha
37 - 0 - 0.11873 Ha
38 - 0 - 0.12557 Ha
39 - 0 - 0.16772 Ha
40 - 0 - 0.17336 Ha
41 - 0 - 0.1752 Ha
42 - 0 - 0.18174 Ha
43 - 0 - 0.23444 Ha
44 - 0 - 0.27129 Ha
45 - 0 - 0.3055 Ha
46 - 0 - 0.40084 Ha
47 - 0 - 0.43154 Ha
48 - 0 - 0.44645 Ha
49 - 0 - 0.4662 Ha
50 - 0 - 0.47173 Ha
51 - 0 - 0.47257 Ha
52 - 0 - 0.49534 Ha
53 - 0 - 0.50496 Ha
54 - 0 - 0.52903 Ha
55 - 0 - 0.54212 Ha
56 - 0 - 0.55443 Ha
57 - 0 - 0.56452 Ha
58 - 0 - 0.60542 Ha
59 - 0 - 0.64684 Ha
60 - 0 - 0.65541 Ha
61 - 0 - 0.72495 Ha
62 - 0 - 0.73588 Ha
63 - 0 - 0.76884 Ha
64 - 0 - 0.77298 Ha
65 - 0 - 0.83224 Ha
66 - 0 - 0.86844 Ha
67 - 0 - 0.87667 Ha
68 - 0 - 0.89007 Ha
69 - 0 - 0.89693 Ha
70 - 0 - 0.92403 Ha
71 - 0 - 0.95503 Ha
72 - 0 - 0.97385 Ha
73 - 0 - 1.07883 Ha
74 - 0 - 1.17405 Ha
75 - 0 - 1.26486 Ha
76 - 0 - 1.27838 Ha
77 - 0 - 1.36949 Ha
78 - 0 - 1.43015 Ha
79 - 0 - 1.47147 Ha
80 - 0 - 1.56814 Ha
81 - 0 - 1.6402 Ha
82 - 0 - 1.73997 Ha
83 - 0 - 1.79194 Ha
84 - 0 - 1.85728 Ha
85 - 0 - 1.90524 Ha
86 - 0 - 1.93997 Ha
87 - 0 - 2.02312 Ha
88 - 0 - 2.06308 Ha
89 - 0 - 2.1854 Ha
90 - 0 - 2.215 Ha
91 - 0 - 2.28064 Ha
92 - 0 - 2.30021 Ha
93 - 0 - 2.34734 Ha
94 - 0 - 2.42358 Ha
95 - 0 - 2.45889 Ha
96 - 0 - 2.65293 Ha
97 - 0 - 2.82245 Ha
98 - 0 - 2.92701 Ha
99 - 0 - 4.10487 Ha
100 - 0 - 4.17953 Ha
101 - 0 - 4.29995 Ha
102 - 0 - 4.43455 Ha
103 - 0 - 8.61645 Ha
104 - 0 - 72.75195 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.71279  
2 C -0.16690  
3 C -0.27752  
4 C -0.47075  
5 H 0.26458  
6 Br -0.11807  
7 H 0.27116  
8 H 0.23870  
9 H 0.22956  
10 H 0.25089  
11 H 0.25045  
12 H 0.24069  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994475 - -10.184671405 Hartree
2 C1 Val(2s) 1.112774162 - -0.188653646 Hartree
3 C1 Ryd(3s) 0.000316448 - 1.318452656 Hartree
4 C1 Ryd(4s) 0.000011897 - 4.169912032 Hartree
5 C1 Val(2p) 1.133101185 - -0.064865256 Hartree
6 C1 Ryd(3p) 0.000997095 - 0.561169823 Hartree
7 C1 Val(2p) 1.215357881 - -0.082369701 Hartree
8 C1 Ryd(3p) 0.000367725 - 0.607046015 Hartree
9 C1 Val(2p) 1.243382724 - -0.084153290 Hartree
10 C1 Ryd(3p) 0.002346066 - 0.658315520 Hartree
11 C1 Ryd(3d) 0.001118309 - 2.165476291 Hartree
12 C1 Ryd(3d) 0.000249375 - 1.897317865 Hartree
13 C1 Ryd(3d) 0.001018049 - 2.044379746 Hartree
14 C1 Ryd(3d) 0.000577988 - 1.977076635 Hartree
15 C1 Ryd(3d) 0.001180302 - 2.144575468 Hartree
16 C2 Cor(1s) 1.999996505 - -10.201215183 Hartree
17 C2 Val(2s) 0.981629236 - -0.112545051 Hartree
18 C2 Ryd(3s) 0.000978752 - 1.068615476 Hartree
19 C2 Ryd(4s) 0.000049824 - 4.129315348 Hartree
20 C2 Val(2p) 1.037699400 - -0.013363464 Hartree
21 C2 Ryd(3p) 0.002713961 - 0.698889275 Hartree
22 C2 Val(2p) 0.968158373 - -0.087702114 Hartree
23 C2 Ryd(3p) 0.002197149 - 0.672401778 Hartree
24 C2 Val(2p) 1.166252103 - -0.042332733 Hartree
25 C2 Ryd(3p) 0.003493496 - 0.909117249 Hartree
26 C2 Ryd(3d) 0.000727261 - 2.109341002 Hartree
27 C2 Ryd(3d) 0.000677330 - 2.264968619 Hartree
28 C2 Ryd(3d) 0.000683390 - 1.934379196 Hartree
29 C2 Ryd(3d) 0.000592645 - 2.123410493 Hartree
30 C2 Ryd(3d) 0.001046476 - 2.154360024 Hartree
31 C3 Cor(1s) 1.999996205 - -10.195001463 Hartree
32 C3 Val(2s) 0.974856845 - -0.111614502 Hartree
33 C3 Ryd(3s) 0.001247677 - 0.995541026 Hartree
34 C3 Ryd(4s) 0.000072569 - 4.218775830 Hartree
35 C3 Val(2p) 1.044539425 - -0.025759894 Hartree
36 C3 Ryd(3p) 0.003590165 - 0.683922669 Hartree
37 C3 Val(2p) 1.055211741 - -0.092571668 Hartree
38 C3 Ryd(3p) 0.002487717 - 0.675727410 Hartree
39 C3 Val(2p) 1.187684944 - -0.049427145 Hartree
40 C3 Ryd(3p) 0.004127916 - 0.937041729 Hartree
41 C3 Ryd(3d) 0.000759037 - 2.119410653 Hartree
42 C3 Ryd(3d) 0.000707628 - 2.259940748 Hartree
43 C3 Ryd(3d) 0.000731762 - 1.937560413 Hartree
44 C3 Ryd(3d) 0.000449378 - 2.104380818 Hartree
45 C3 Ryd(3d) 0.001061893 - 2.150497066 Hartree
46 C4 Cor(1s) 1.999994155 - -10.244320981 Hartree
47 C4 Val(2s) 1.130867471 - -0.247297386 Hartree
48 C4 Ryd(3s) 0.001072492 - 1.167205285 Hartree
49 C4 Ryd(4s) 0.000013454 - 4.201634110 Hartree
50 C4 Val(2p) 0.982230656 - -0.115466233 Hartree
51 C4 Ryd(3p) 0.002749531 - 0.611089197 Hartree
52 C4 Val(2p) 1.071542918 - -0.122930054 Hartree
53 C4 Ryd(3p) 0.001435141 - 0.618810082 Hartree
54 C4 Val(2p) 1.271357931 - -0.114309698 Hartree
55 C4 Ryd(3p) 0.003747925 - 0.718357882 Hartree
56 C4 Ryd(3d) 0.001587546 - 2.059570229 Hartree
57 C4 Ryd(3d) 0.000592296 - 1.892077151 Hartree
58 C4 Ryd(3d) 0.001395192 - 2.082121447 Hartree
59 C4 Ryd(3d) 0.000817437 - 1.899082553 Hartree
60 C4 Ryd(3d) 0.001347497 - 2.017670312 Hartree
61 H5 Val(1s) 0.734109513 - 0.107448852 Hartree
62 H5 Ryd(2s) 0.001308600 - 0.624598313 Hartree
63 Br6 Cor(1s) 2.000000000 - -475.275066280 Hartree
64 Br6 Cor(2s) 1.999999951 - -50.916320057 Hartree
65 Br6 Cor(3s) 1.999928977 - -27.083871482 Hartree
66 Br6 Val(4s) 1.908599744 - -0.727559826 Hartree
67 Br6 Ryd(5s) 0.001904359 - 0.413414815 Hartree
68 Br6 Ryd(6s) 0.000036570 - 1.638108792 Hartree
69 Br6 Ryd(8s) 0.000001135 - 44.544124310 Hartree
70 Br6 Ryd(7s) 0.000000135 - 36.709598283 Hartree
71 Br6 Cor(3p) 1.999999870 - -23.988739872 Hartree
72 Br6 Cor(2p) 1.999987472 - -38.903330115 Hartree
73 Br6 Val(4p) 1.524369927 - -0.251369716 Hartree
74 Br6 Ryd(5p) 0.001794440 - 0.574436043 Hartree
75 Br6 Cor(3p) 1.999999915 - -23.986625407 Hartree
76 Br6 Cor(2p) 1.999994356 - -38.902375571 Hartree
77 Br6 Val(4p) 1.684646765 - -0.259685646 Hartree
78 Br6 Ryd(5p) 0.001404146 - 0.539085491 Hartree
79 Br6 Cor(3p) 1.999999978 - -23.982551684 Hartree
80 Br6 Cor(2p) 1.999997897 - -38.900514102 Hartree
81 Br6 Val(4p) 1.988623774 - -0.278827239 Hartree
82 Br6 Ryd(5p) 0.000686899 - 0.538289901 Hartree
83 Br6 Cor(3d) 1.999992864 - -2.633911289 Hartree
84 Br6 Ryd(4d) 0.002841740 - 0.827022091 Hartree
85 Br6 Cor(3d) 1.999998114 - -2.630082487 Hartree
86 Br6 Ryd(4d) 0.000535796 - 0.591582508 Hartree
87 Br6 Cor(3d) 1.999998628 - -2.628150222 Hartree
88 Br6 Ryd(4d) 0.000525013 - 0.578372733 Hartree
89 Br6 Cor(3d) 1.999996960 - -2.633821971 Hartree
90 Br6 Ryd(4d) 0.001192093 - 0.645133711 Hartree
91 Br6 Cor(3d) 1.999996876 - -2.627581512 Hartree
92 Br6 Ryd(4d) 0.001013021 - 0.605547136 Hartree
93 H7 Val(1s) 0.727480367 - 0.109336438 Hartree
94 H7 Ryd(2s) 0.001360991 - 0.608625315 Hartree
95 H8 Val(1s) 0.759945941 - 0.107716053 Hartree
96 H8 Ryd(2s) 0.001354108 - 0.614919076 Hartree
97 H9 Val(1s) 0.769192607 - 0.101661485 Hartree
98 H9 Ryd(2s) 0.001249184 - 0.621197458 Hartree
99 H10 Val(1s) 0.748204768 - 0.098870590 Hartree
100 H10 Ryd(2s) 0.000902941 - 0.658811673 Hartree
101 H11 Val(1s) 0.748664923 - 0.099080615 Hartree
102 H11 Ryd(2s) 0.000886821 - 0.658215163 Hartree
103 H12 Val(1s) 0.758415084 - 0.103099712 Hartree
104 H12 Ryd(2s) 0.000890609 - 0.668045931 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994475 - -10.184671405 Hartree
2 CR(1)C2 s(100.00%) 1.999996505 - -10.201215183 Hartree
3 CR(1)C3 s(100.00%) 1.999996205 - -10.195001463 Hartree
4 CR(1)C4 s(100.00%) 1.999994155 - -10.244320981 Hartree
5 CR(1)Br6 s(100.00%) 2.000000000 - -475.275066280 Hartree
6 CR(2)Br6 s(100.00%) 1.999999951 - -50.916320057 Hartree
7 CR(3)Br6 s(100.00%) 1.999928977 - -27.083871482 Hartree
8 CR(4)Br6 s(0.00%)p1.00(100.00%) 1.999999870 - -23.988739872 Hartree
9 CR(5)Br6 s(0.00%)p1.00(100.00%) 1.999987472 - -38.903330115 Hartree
10 CR(6)Br6 s(0.00%)p1.00(100.00%) 1.999999915 - -23.986625407 Hartree
11 CR(7)Br6 s(0.00%)p1.00(100.00%) 1.999994356 - -38.902375571 Hartree
12 CR(8)Br6 s(0.00%)p1.00(100.00%) 1.999999978 - -23.982551684 Hartree
13 CR(9)Br6 s(0.00%)p1.00(100.00%) 1.999997897 - -38.900514102 Hartree
14 CR(10)Br6 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999992864 - -2.633911289 Hartree
15 CR(11)Br6 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999998114 - -2.630082487 Hartree
16 CR(12)Br6 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999998628 - -2.628150222 Hartree
17 CR(13)Br6 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996960 - -2.633821971 Hartree
18 CR(14)Br6 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996876 - -2.627581512 Hartree
19 LP(1)Br6 s(86.72%)p0.15(13.27%)d0.00(0.00%) 1.997953448 - -0.686998715 Hartree
20 LP(2)Br6 s(0.36%)p99.99(99.62%)d0.03(0.01%) 1.991915643 - -0.280596362 Hartree
21 LP(3)Br6 s(2.57%)p37.89(97.42%)d0.01(0.01%) 1.982605410 - -0.290057319 Hartree
22 BD(1)C1(C2) 1s(28.65%)p2.49(71.29%)d0.00(0.06%) 0.995928387 - -0.053802598 Hartree
23 BD(1)C2(C1) 2s(33.17%)p2.01(66.78%)d0.00(0.05%) 0.999446814 - -0.051952038 Hartree
24 BD(1)C1(H10) 1s(23.49%)p3.25(76.43%)d0.00(0.08%) 1.237145102 - -0.116385412 Hartree
25 BD(1)H10(C1) 10s(100.00%) 0.748203582 - 0.099606499 Hartree
26 BD(1)C1(H11) 1s(23.53%)p3.25(76.39%)d0.00(0.08%) 1.237574131 - -0.116320462 Hartree
27 BD(1)H11(C1) 11s(100.00%) 0.748663802 - 0.099795533 Hartree
28 BD(1)C1(H12) 1s(24.35%)p3.10(75.57%)d0.00(0.08%) 1.238620065 - -0.114606421 Hartree
29 BD(1)H12(C1) 12s(100.00%) 0.758414277 - 0.103698390 Hartree
30 BD(1)C2(C3) 2s(38.41%)p1.60(61.52%)d0.00(0.07%) 0.992277989 - 0.029824884 Hartree
31 BD(1)C3(C2) 3s(38.44%)p1.60(61.49%)d0.00(0.07%) 1.006963073 - 0.020949154 Hartree
32 BD(2)C2(C3) 2s(0.48%)p99.99(99.44%)d0.16(0.08%) 0.940112424 - -0.103567759 Hartree
33 BD(2)C3(C2) 3s(0.56%)p99.99(99.37%)d0.11(0.06%) 1.040791341 - -0.109397427 Hartree
34 BD(1)C2(H9) 2s(27.93%)p2.58(71.98%)d0.00(0.09%) 1.226718746 - -0.112695998 Hartree
35 BD(1)H9(C2) 9s(100.00%) 0.769186187 - 0.103260816 Hartree
36 BD(1)C3(C4) 3s(32.41%)p2.08(67.52%)d0.00(0.07%) 0.982466849 - -0.055577572 Hartree
37 BD(1)C4(C3) 4s(32.92%)p2.04(67.01%)d0.00(0.07%) 1.021976167 - -0.082590242 Hartree
38 BD(1)C3(H8) 3s(28.57%)p2.50(71.35%)d0.00(0.08%) 1.237625091 - -0.117076330 Hartree
39 BD(1)H8(C3) 8s(100.00%) 0.759938550 - 0.109443948 Hartree
40 BD(1)C4(H5) 4s(27.29%)p2.66(72.62%)d0.00(0.09%) 1.267390180 - -0.151614010 Hartree
41 BD(1)H5(C4) 5s(100.00%) 0.734103115 - 0.109194515 Hartree
42 BD(1)C4(Br6) 4s(12.70%)p6.86(87.16%)d0.01(0.14%) 0.902254852 - -0.194712415 Hartree
43 BD(1)Br6(C4) 6s(10.46%)p8.53(89.20%)d0.03(0.34%) 1.142413701 - -0.251353092 Hartree
44 BD(1)C4(H7) 4s(27.15%)p2.68(72.76%)d0.00(0.10%) 1.270351494 - -0.151946853 Hartree
45 BD(1)H7(C4) 7s(100.00%) 0.727472777 - 0.111267519 Hartree
46 RY(1)C1 s(0.29%)p99.99(93.84%)d20.50(5.88%) 0.002644848 - 0.762262730 Hartree
47 RY(2)C1 s(0.02%)p99.99(33.80%)d99.99(66.18%) 0.000588413 - 1.609613196 Hartree
48 RY(3)C1 s(14.89%)p5.48(81.66%)d0.23(3.44%) 0.000265976 - 0.732988809 Hartree
49 RY(4)C1 s(52.81%)p0.01(0.68%)d0.88(46.50%) 0.000018472 - 3.003106338 Hartree
50 RY(5)C1 s(73.70%)p0.19(13.77%)d0.17(12.53%) 0.000007634 - 1.271030843 Hartree
51 RY(6)C1 s(0.92%)p63.48(58.20%)d44.59(40.88%) 0.000003416 - 1.170772373 Hartree
52 RY(7)C1 s(20.13%)p0.15(2.93%)d3.82(76.93%) 0.000001913 - 2.576416148 Hartree
53 RY(8)C1 s(15.92%)p0.37(5.82%)d4.92(78.26%) 0.000000270 - 2.297010341 Hartree
54 RY(9)C1 s(20.96%)p0.27(5.62%)d3.50(73.42%) 0.000000538 - 2.247362388 Hartree
55 RY(10)C1 s(0.34%)p11.63(3.99%)d99.99(95.66%) 0.000000040 - 1.854231888 Hartree
56 RY(1)C2 s(3.32%)p27.02(89.83%)d2.06(6.85%) 0.004668420 - 1.118112728 Hartree
57 RY(2)C2 s(0.39%)p99.99(81.57%)d45.75(18.04%) 0.001651903 - 0.857367103 Hartree
58 RY(3)C2 s(4.06%)p22.16(90.00%)d1.46(5.94%) 0.001596923 - 0.792008336 Hartree
59 RY(4)C2 s(26.19%)p0.16(4.23%)d2.66(69.58%) 0.000237418 - 2.005378098 Hartree
60 RY(5)C2 s(58.40%)p0.06(3.79%)d0.65(37.81%) 0.000089536 - 2.490142895 Hartree
61 RY(6)C2 s(6.46%)p2.66(17.22%)d11.81(76.32%) 0.000080000 - 1.766707718 Hartree
62 RY(7)C2 s(31.43%)p0.31(9.71%)d1.87(58.87%) 0.000016544 - 1.572983307 Hartree
63 RY(8)C2 s(66.50%)p0.04(2.49%)d0.47(31.00%) 0.000002157 - 3.434035962 Hartree
64 RY(9)C2 s(1.01%)p0.56(0.56%)d97.44(98.43%) 0.000000080 - 1.896212537 Hartree
65 RY(10)C2 s(2.24%)p0.40(0.89%)d43.23(96.87%) 0.000000441 - 2.114297323 Hartree
66 RY(1)C3 s(2.32%)p38.55(89.58%)d3.49(8.10%) 0.004510243 - 1.143254462 Hartree
67 RY(2)C3 s(1.13%)p85.11(96.47%)d2.12(2.40%) 0.002451969 - 0.721254144 Hartree
68 RY(3)C3 s(6.29%)p13.99(87.94%)d0.92(5.77%) 0.002063492 - 0.721173549 Hartree
69 RY(4)C3 s(54.26%)p0.14(7.85%)d0.70(37.88%) 0.000331917 - 1.514244464 Hartree
70 RY(5)C3 s(12.19%)p0.22(2.64%)d6.99(85.17%) 0.000139175 - 1.778124659 Hartree
71 RY(6)C3 s(50.01%)p0.05(2.47%)d0.95(47.52%) 0.000116497 - 2.988876109 Hartree
72 RY(7)C3 s(21.33%)p0.39(8.24%)d3.30(70.43%) 0.000053261 - 1.912074479 Hartree
73 RY(8)C3 s(11.47%)p0.29(3.32%)d7.43(85.21%) 0.000011498 - 2.323523902 Hartree
74 RY(9)C3 s(4.14%)p0.16(0.68%)d22.96(95.17%) 0.000002804 - 1.945885533 Hartree
75 RY(10)C3 s(36.86%)p0.03(1.08%)d1.68(62.06%) 0.000001490 - 3.016116025 Hartree
76 RY(1)C4 s(0.43%)p99.99(92.80%)d15.77(6.77%) 0.004131964 - 0.792218330 Hartree
77 RY(2)C4 s(2.58%)p31.84(82.22%)d5.88(15.19%) 0.002528594 - 0.759896702 Hartree
78 RY(3)C4 s(3.92%)p6.71(26.26%)d17.83(69.82%) 0.001010525 - 1.595291584 Hartree
79 RY(4)C4 s(6.05%)p8.58(51.91%)d6.95(42.04%) 0.000665876 - 1.240815022 Hartree
80 RY(5)C4 s(8.46%)p1.15(9.70%)d9.68(81.84%) 0.000348143 - 1.856707844 Hartree
81 RY(6)C4 s(4.00%)p2.19(8.76%)d21.81(87.24%) 0.000067447 - 1.937507792 Hartree
82 RY(7)C4 s(57.98%)p0.15(8.78%)d0.57(33.24%) 0.000025530 - 1.613174981 Hartree
83 RY(8)C4 s(62.96%)p0.00(0.31%)d0.58(36.73%) 0.000002636 - 3.316116935 Hartree
84 RY(9)C4 s(48.76%)p0.10(4.90%)d0.95(46.33%) 0.000003542 - 2.324006487 Hartree
85 RY(10)C4 s(4.79%)p3.09(14.82%)d16.78(80.39%) 0.000000538 - 1.812742719 Hartree
86 RY(1)H5 s(100.00%) 0.001314998 - 0.622852649 Hartree
87 RY(1)Br6 s(2.48%)p12.86(31.90%)d26.46(65.62%) 0.001301372 - 0.534818550 Hartree
88 RY(2)Br6 s(0.05%)p99.99(31.68%)d99.99(68.27%) 0.001150831 - 0.562990786 Hartree
89 RY(3)Br6 s(5.11%)p12.64(64.57%)d5.94(30.32%) 0.000674736 - 0.530396696 Hartree
90 RY(4)Br6 s(60.93%)p0.28(17.15%)d0.36(21.92%) 0.000111440 - 0.529206582 Hartree
91 RY(5)Br6 s(0.49%)p24.03(11.81%)d99.99(87.70%) 0.000021466 - 0.684745891 Hartree
92 RY(6)Br6 s(24.11%)p0.88(21.20%)d2.27(54.69%) 0.000016651 - 2.064555333 Hartree
93 RY(7)Br6 s(25.14%)p0.81(20.25%)d2.17(54.61%) 0.000006127 - 2.059513866 Hartree
94 RY(8)Br6 s(41.78%)p0.70(29.19%)d0.69(29.02%) 0.000003024 - 2.737651647 Hartree
95 RY(9)Br6 s(27.54%)p1.71(47.19%)d0.92(25.27%) 0.000000633 - 6.484160642 Hartree
96 RY(10)Br6 s(81.50%)p0.11(8.80%)d0.12(9.70%) 0.000000222 - 17.192701830 Hartree
97 RY(11)Br6 s(99.55%)p0.00(0.32%)d0.00(0.13%) 0.000000077 - 50.621860170 Hartree
98 RY(12)Br6 s(31.20%)p0.53(16.44%)d1.68(52.37%) 0.000000774 - 4.193676881 Hartree
99 RY(1)H7 s(100.00%) 0.001368581 - 0.606694234 Hartree
100 RY(1)H8 s(100.00%) 0.001361499 - 0.613191182 Hartree
101 RY(1)H9 s(100.00%) 0.001255604 - 0.619598127 Hartree
102 RY(1)H10 s(100.00%) 0.000904128 - 0.658075764 Hartree
103 RY(1)H11 s(100.00%) 0.000887941 - 0.657500245 Hartree
104 RY(1)H12 s(100.00%) 0.000891416 - 0.667447253 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 135 1.999994475 - -10.184671405 Hartree
2 CR(1)C2 136 1.999996505 - -10.201215183 Hartree
3 CR(1)C3 137 1.999996205 - -10.195001463 Hartree
4 CR(1)C4 138 1.999994155 - -10.244320981 Hartree
5 CR(1)Br6 139 2.000000000 - -475.275066280 Hartree
6 CR(2)Br6 140 1.999999951 - -50.916320057 Hartree
7 CR(3)Br6 141 1.999928977 - -27.083871482 Hartree
8 CR(4)Br6 142 1.999999870 - -23.988739872 Hartree
9 CR(5)Br6 143 1.999987472 - -38.903330115 Hartree
10 CR(6)Br6 144 1.999999915 - -23.986625407 Hartree
11 CR(7)Br6 145 1.999994356 - -38.902375571 Hartree
12 CR(8)Br6 146 1.999999978 - -23.982551684 Hartree
13 CR(9)Br6 147 1.999997897 - -38.900514102 Hartree
14 CR(10)Br6 148 1.999992864 - -2.633911289 Hartree
15 CR(11)Br6 149 1.999998114 - -2.630082487 Hartree
16 CR(12)Br6 150 1.999998628 - -2.628150222 Hartree
17 CR(13)Br6 151 1.999996960 - -2.633821971 Hartree
18 CR(14)Br6 152 1.999996876 - -2.627581512 Hartree
19 LP(1)Br6 153 1.997953448 - -0.686998715 Hartree
20 LP(2)Br6 154 1.991915643 - -0.280596362 Hartree
21 LP(3)Br6 155 1.982605410 - -0.290057319 Hartree
22 BD(1)C1-C2 156, 157 1.987331062 - -0.539976654 Hartree
23 BD(1)C1-H10 158, 159 1.976643099 - -0.465579040 Hartree
24 BD(1)C1-H11 160, 161 1.977571722 - -0.465793590 Hartree
25 BD(1)C1-H12 162, 163 1.990684264 - -0.468179561 Hartree
26 BD(1)C2-C3 164, 165 1.986225853 - -0.612657185 Hartree
27 BD(2)C2-C3 166, 167 1.916855556 - -0.272454597 Hartree
28 BD(1)C2-H9 168, 169 1.979231796 - -0.481821697 Hartree
29 BD(1)C3-C4 170, 171 1.988047636 - -0.575209493 Hartree
30 BD(1)C3-H8 172, 173 1.979471695 - -0.481987527 Hartree
31 BD(1)C4-H5 174, 175 1.989881498 - -0.506618906 Hartree
32 BD(1)C4-Br6 176, 177 1.979619928 - -0.478740261 Hartree
33 BD(1)C4-H7 178, 179 1.984872363 - -0.505886436 Hartree
34 BD*(1)C1-C2 0.008044139 - 0.434222018 Hartree
35 BD*(1)C1-H10 0.008705585 - 0.448800127 Hartree
36 BD*(1)C1-H11 0.008666211 - 0.449268661 Hartree
37 BD*(1)C1-H12 0.006350079 - 0.457271530 Hartree
38 BD*(1)C2-C3 0.013015208 - 0.663431223 Hartree
39 BD*(2)C2-C3 0.064048209 - 0.059489412 Hartree
40 BD*(1)C2-H9 0.016673137 - 0.472386515 Hartree
41 BD*(1)C3-C4 0.016395381 - 0.437041678 Hartree
42 BD*(1)C3-H8 0.018091947 - 0.474355145 Hartree
43 BD*(1)C4-H5 0.011611797 - 0.464199411 Hartree
44 BD*(1)C4-Br6 0.065048625 - 0.032674754 Hartree
45 BD*(1)C4-H7 0.012951909 - 0.465207102 Hartree
46 RY(1)C1 180 0.002644848 - 0.762262730 Hartree
47 RY(2)C1 181 0.000588413 - 1.609613196 Hartree
48 RY(3)C1 182 0.000265976 - 0.732988809 Hartree
49 RY(4)C1 183 0.000018472 - 3.003106338 Hartree
50 RY(5)C1 184 0.000007634 - 1.271030843 Hartree
51 RY(6)C1 185 0.000003416 - 1.170772373 Hartree
52 RY(7)C1 186 0.000001913 - 2.576416148 Hartree
53 RY(8)C1 187 0.000000270 - 2.297010341 Hartree
54 RY(9)C1 188 0.000000538 - 2.247362388 Hartree
55 RY(10)C1 189 0.000000040 - 1.854231888 Hartree
56 RY(1)C2 190 0.004668420 - 1.118112728 Hartree
57 RY(2)C2 191 0.001651903 - 0.857367103 Hartree
58 RY(3)C2 192 0.001596923 - 0.792008336 Hartree
59 RY(4)C2 193 0.000237418 - 2.005378098 Hartree
60 RY(5)C2 194 0.000089536 - 2.490142895 Hartree
61 RY(6)C2 195 0.000080000 - 1.766707718 Hartree
62 RY(7)C2 196 0.000016544 - 1.572983307 Hartree
63 RY(8)C2 197 0.000002157 - 3.434035962 Hartree
64 RY(9)C2 198 0.000000080 - 1.896212537 Hartree
65 RY(10)C2 199 0.000000441 - 2.114297323 Hartree
66 RY(1)C3 200 0.004510243 - 1.143254462 Hartree
67 RY(2)C3 201 0.002451969 - 0.721254144 Hartree
68 RY(3)C3 202 0.002063492 - 0.721173549 Hartree
69 RY(4)C3 203 0.000331917 - 1.514244464 Hartree
70 RY(5)C3 204 0.000139175 - 1.778124659 Hartree
71 RY(6)C3 205 0.000116497 - 2.988876109 Hartree
72 RY(7)C3 206 0.000053261 - 1.912074479 Hartree
73 RY(8)C3 207 0.000011498 - 2.323523902 Hartree
74 RY(9)C3 208 0.000002804 - 1.945885533 Hartree
75 RY(10)C3 209 0.000001490 - 3.016116025 Hartree
76 RY(1)C4 210 0.004131964 - 0.792218330 Hartree
77 RY(2)C4 211 0.002528594 - 0.759896702 Hartree
78 RY(3)C4 212 0.001010525 - 1.595291584 Hartree
79 RY(4)C4 213 0.000665876 - 1.240815022 Hartree
80 RY(5)C4 214 0.000348143 - 1.856707844 Hartree
81 RY(6)C4 215 0.000067447 - 1.937507792 Hartree
82 RY(7)C4 216 0.000025530 - 1.613174981 Hartree
83 RY(8)C4 217 0.000002636 - 3.316116935 Hartree
84 RY(9)C4 218 0.000003542 - 2.324006487 Hartree
85 RY(10)C4 219 0.000000538 - 1.812742719 Hartree
86 RY(1)H5 220 0.001314998 - 0.622852649 Hartree
87 RY(1)Br6 221 0.001301372 - 0.534818550 Hartree
88 RY(2)Br6 222 0.001150831 - 0.562990786 Hartree
89 RY(3)Br6 223 0.000674736 - 0.530396696 Hartree
90 RY(4)Br6 224 0.000111440 - 0.529206582 Hartree
91 RY(5)Br6 225 0.000021466 - 0.684745891 Hartree
92 RY(6)Br6 226 0.000016651 - 2.064555333 Hartree
93 RY(7)Br6 227 0.000006127 - 2.059513866 Hartree
94 RY(8)Br6 228 0.000003024 - 2.737651647 Hartree
95 RY(9)Br6 229 0.000000633 - 6.484160642 Hartree
96 RY(10)Br6 230 0.000000222 - 17.192701830 Hartree
97 RY(11)Br6 231 0.000000077 - 50.621860170 Hartree
98 RY(12)Br6 232 0.000000774 - 4.193676881 Hartree
99 RY(1)H7 233 0.001368581 - 0.606694234 Hartree
100 RY(1)H8 234 0.001361499 - 0.613191182 Hartree
101 RY(1)H9 235 0.001255604 - 0.619598127 Hartree
102 RY(1)H10 236 0.000904128 - 0.658075764 Hartree
103 RY(1)H11 237 0.000887941 - 0.657500245 Hartree
104 RY(1)H12 238 0.000891416 - 0.667447253 Hartree

Quote

MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT.