WebMO Job Summary

556428: C5H7NBr(-1) E 1-bromo-2-butene and cyanide TS 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 C5H7BrN(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2821.26159597 Hartree
Dipole Moment 9.8883 Debye
Server batch (569491)
CPU time 254.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.5865578 0.05292187170
b 0.7470974 0.02492048683
c 0.5205969 0.01736524339

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -482.83454 Ha
2 - 2 - -61.797 Ha
3 - 2 - -56.31678 Ha
4 - 2 - -56.31491 Ha
5 - 2 - -56.31487 Ha
6 - 2 - -14.25069 Ha
7 - 2 - -10.24184 Ha
8 - 2 - -10.19695 Ha
9 - 2 - -10.19033 Ha
10 - 2 - -10.18221 Ha
11 - 2 - -10.12226 Ha
12 - 2 - -8.50791 Ha
13 - 2 - -6.45748 Ha
14 - 2 - -6.45151 Ha
15 - 2 - -6.45139 Ha
16 - 2 - -2.57387 Ha
17 - 2 - -2.57229 Ha
18 - 2 - -2.57219 Ha
19 - 2 - -2.56745 Ha
20 - 2 - -2.56745 Ha
21 - 2 - -0.81173 Ha
22 - 2 - -0.80622 Ha
23 - 2 - -0.73615 Ha
24 - 2 - -0.67888 Ha
25 - 2 - -0.6328 Ha
26 - 2 - -0.55394 Ha
27 - 2 - -0.46318 Ha
28 - 2 - -0.45755 Ha
29 - 2 - -0.41152 Ha
30 - 2 - -0.3925 Ha
31 - 2 - -0.37458 Ha
32 - 2 - -0.35999 Ha
33 - 2 - -0.35314 Ha
34 - 2 - -0.31749 Ha
35 - 2 - -0.26293 Ha
36 - 2 - -0.262 Ha
37 - 2 - -0.245 Ha
38 - 2 - -0.23714 Ha
39 - 2 - -0.2271 Ha
40 - 2 - -0.21748 Ha
41 - 0 - -0.0502 Ha
42 - 0 - 0.06158 Ha
43 - 0 - 0.10383 Ha
44 - 0 - 0.11395 Ha
45 - 0 - 0.12274 Ha
46 - 0 - 0.1271 Ha
47 - 0 - 0.13093 Ha
48 - 0 - 0.17611 Ha
49 - 0 - 0.17675 Ha
50 - 0 - 0.18165 Ha
51 - 0 - 0.20854 Ha
52 - 0 - 0.25531 Ha
53 - 0 - 0.29008 Ha
54 - 0 - 0.31644 Ha
55 - 0 - 0.40347 Ha
56 - 0 - 0.41462 Ha
57 - 0 - 0.4588 Ha
58 - 0 - 0.46187 Ha
59 - 0 - 0.49006 Ha
60 - 0 - 0.50802 Ha
61 - 0 - 0.51345 Ha
62 - 0 - 0.52371 Ha
63 - 0 - 0.52937 Ha
64 - 0 - 0.53395 Ha
65 - 0 - 0.54335 Ha
66 - 0 - 0.55002 Ha
67 - 0 - 0.58228 Ha
68 - 0 - 0.60168 Ha
69 - 0 - 0.61625 Ha
70 - 0 - 0.64463 Ha
71 - 0 - 0.66361 Ha
72 - 0 - 0.68424 Ha
73 - 0 - 0.69651 Ha
74 - 0 - 0.70942 Ha
75 - 0 - 0.73198 Ha
76 - 0 - 0.77217 Ha
77 - 0 - 0.79636 Ha
78 - 0 - 0.83138 Ha
79 - 0 - 0.85706 Ha
80 - 0 - 0.8616 Ha
81 - 0 - 0.87504 Ha
82 - 0 - 0.88243 Ha
83 - 0 - 0.88821 Ha
84 - 0 - 0.90236 Ha
85 - 0 - 0.91649 Ha
86 - 0 - 0.93882 Ha
87 - 0 - 0.95827 Ha
88 - 0 - 1.00298 Ha
89 - 0 - 1.14228 Ha
90 - 0 - 1.16388 Ha
91 - 0 - 1.20272 Ha
92 - 0 - 1.26556 Ha
93 - 0 - 1.31793 Ha
94 - 0 - 1.3634 Ha
95 - 0 - 1.39324 Ha
96 - 0 - 1.45731 Ha
97 - 0 - 1.5932 Ha
98 - 0 - 1.61504 Ha
99 - 0 - 1.61614 Ha
100 - 0 - 1.61944 Ha
101 - 0 - 1.63776 Ha
102 - 0 - 1.64519 Ha
103 - 0 - 1.685 Ha
104 - 0 - 1.72161 Ha
105 - 0 - 1.78394 Ha
106 - 0 - 1.87129 Ha
107 - 0 - 1.90437 Ha
108 - 0 - 1.96367 Ha
109 - 0 - 1.99242 Ha
110 - 0 - 2.03865 Ha
111 - 0 - 2.03971 Ha
112 - 0 - 2.08045 Ha
113 - 0 - 2.18521 Ha
114 - 0 - 2.20541 Ha
115 - 0 - 2.28438 Ha
116 - 0 - 2.32752 Ha
117 - 0 - 2.34724 Ha
118 - 0 - 2.45383 Ha
119 - 0 - 2.46902 Ha
120 - 0 - 2.49634 Ha
121 - 0 - 2.65826 Ha
122 - 0 - 2.66035 Ha
123 - 0 - 2.67172 Ha
124 - 0 - 2.85327 Ha
125 - 0 - 2.94977 Ha
126 - 0 - 2.99188 Ha
127 - 0 - 3.86692 Ha
128 - 0 - 4.09895 Ha
129 - 0 - 4.14496 Ha
130 - 0 - 4.25939 Ha
131 - 0 - 4.33156 Ha
132 - 0 - 4.4638 Ha
133 - 0 - 8.65765 Ha
134 - 0 - 72.57705 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.71521  
2 C -0.14098  
3 C -0.28286  
4 C -0.31210  
5 H 0.28020  
6 H 0.27060  
7 H 0.24105  
8 H 0.22765  
9 H 0.25075  
10 H 0.24032  
11 H 0.25062  
12 Br -0.54292  
13 C -0.09550  
14 N -0.67161  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994476 - -10.182181117 Hartree
2 C1 Val(2s) 1.113279851 - -0.186349404 Hartree
3 C1 Ryd(3s) 0.000310304 - 1.325696320 Hartree
4 C1 Ryd(4s) 0.000012478 - 4.174277213 Hartree
5 C1 Val(2p) 1.229067882 - -0.082846234 Hartree
6 C1 Ryd(3p) 0.000320461 - 0.616639242 Hartree
7 C1 Val(2p) 1.121684345 - -0.060170931 Hartree
8 C1 Ryd(3p) 0.000814251 - 0.554678138 Hartree
9 C1 Val(2p) 1.243098970 - -0.081491814 Hartree
10 C1 Ryd(3p) 0.002461341 - 0.663594012 Hartree
11 C1 Ryd(3d) 0.000828723 - 2.051868674 Hartree
12 C1 Ryd(3d) 0.000588094 - 1.900492072 Hartree
13 C1 Ryd(3d) 0.000506869 - 1.987552816 Hartree
14 C1 Ryd(3d) 0.000934359 - 2.108279635 Hartree
15 C1 Ryd(3d) 0.001304730 - 2.194989709 Hartree
16 C2 Cor(1s) 1.999996494 - -10.196894228 Hartree
17 C2 Val(2s) 0.980266381 - -0.107529681 Hartree
18 C2 Ryd(3s) 0.000957229 - 1.071223860 Hartree
19 C2 Ryd(4s) 0.000053221 - 4.141376164 Hartree
20 C2 Val(2p) 0.942002645 - -0.084896952 Hartree
21 C2 Ryd(3p) 0.001845088 - 0.629955452 Hartree
22 C2 Val(2p) 1.026284330 - -0.008006416 Hartree
23 C2 Ryd(3p) 0.002746839 - 0.749992243 Hartree
24 C2 Val(2p) 1.179514351 - -0.032259262 Hartree
25 C2 Ryd(3p) 0.003669077 - 0.939164990 Hartree
26 C2 Ryd(3d) 0.000611121 - 2.105647801 Hartree
27 C2 Ryd(3d) 0.000356708 - 1.892432914 Hartree
28 C2 Ryd(3d) 0.000813149 - 2.266829984 Hartree
29 C2 Ryd(3d) 0.000654822 - 2.135925515 Hartree
30 C2 Ryd(3d) 0.001206250 - 2.227125837 Hartree
31 C3 Cor(1s) 1.999995853 - -10.190323236 Hartree
32 C3 Val(2s) 0.972205344 - -0.103910748 Hartree
33 C3 Ryd(3s) 0.001167927 - 1.045892556 Hartree
34 C3 Ryd(4s) 0.000065178 - 4.235832367 Hartree
35 C3 Val(2p) 1.030594428 - -0.088223550 Hartree
36 C3 Ryd(3p) 0.001526246 - 0.655912218 Hartree
37 C3 Val(2p) 1.060503588 - -0.022352938 Hartree
38 C3 Ryd(3p) 0.003399459 - 0.736194404 Hartree
39 C3 Val(2p) 1.204856137 - -0.042985091 Hartree
40 C3 Ryd(3p) 0.004687037 - 1.056238721 Hartree
41 C3 Ryd(3d) 0.000619263 - 2.112282346 Hartree
42 C3 Ryd(3d) 0.000470376 - 1.885114546 Hartree
43 C3 Ryd(3d) 0.000835906 - 2.269163515 Hartree
44 C3 Ryd(3d) 0.000722040 - 2.142483098 Hartree
45 C3 Ryd(3d) 0.001212167 - 2.221624732 Hartree
46 C4 Cor(1s) 1.999994224 - -10.241791421 Hartree
47 C4 Val(2s) 1.141008405 - -0.222566810 Hartree
48 C4 Ryd(3s) 0.001219944 - 1.210669821 Hartree
49 C4 Ryd(4s) 0.000029448 - 4.288895489 Hartree
50 C4 Val(2p) 0.777377051 - -0.110982499 Hartree
51 C4 Ryd(3p) 0.004883279 - 0.814817336 Hartree
52 C4 Val(2p) 1.105335050 - -0.064429064 Hartree
53 C4 Ryd(3p) 0.003769976 - 0.635866931 Hartree
54 C4 Val(2p) 1.268647720 - -0.086851290 Hartree
55 C4 Ryd(3p) 0.004778046 - 0.819943139 Hartree
56 C4 Ryd(3d) 0.000822174 - 1.957585519 Hartree
57 C4 Ryd(3d) 0.000175852 - 1.724208010 Hartree
58 C4 Ryd(3d) 0.001242543 - 2.196035525 Hartree
59 C4 Ryd(3d) 0.001236460 - 2.049033336 Hartree
60 C4 Ryd(3d) 0.001577314 - 2.107020033 Hartree
61 H5 Val(1s) 0.719051368 - 0.140120136 Hartree
62 H5 Ryd(2s) 0.000750643 - 0.633760970 Hartree
63 H6 Val(1s) 0.728525942 - 0.130222561 Hartree
64 H6 Ryd(2s) 0.000876577 - 0.637495226 Hartree
65 H7 Val(1s) 0.757724913 - 0.113734856 Hartree
66 H7 Ryd(2s) 0.001222395 - 0.616012278 Hartree
67 H8 Val(1s) 0.771068857 - 0.105005123 Hartree
68 H8 Ryd(2s) 0.001283259 - 0.622199827 Hartree
69 H9 Val(1s) 0.748298151 - 0.100902866 Hartree
70 H9 Ryd(2s) 0.000955969 - 0.661174681 Hartree
71 H10 Val(1s) 0.758790626 - 0.105241627 Hartree
72 H10 Ryd(2s) 0.000894060 - 0.671041589 Hartree
73 H11 Val(1s) 0.748406554 - 0.100370705 Hartree
74 H11 Ryd(2s) 0.000969201 - 0.661393297 Hartree
75 Br12 Cor(1s) 2.000000000 - -475.130835241 Hartree
76 Br12 Cor(2s) 1.999999948 - -50.526206287 Hartree
77 Br12 Cor(3s) 1.999934246 - -27.479335817 Hartree
78 Br12 Val(4s) 1.971700181 - -0.664211141 Hartree
79 Br12 Ryd(5s) 0.000580632 - 0.403771548 Hartree
80 Br12 Ryd(6s) 0.000046901 - 1.721695138 Hartree
81 Br12 Ryd(8s) 0.000000928 - 52.446402363 Hartree
82 Br12 Ryd(7s) 0.000000087 - 28.661980601 Hartree
83 Br12 Cor(3p) 1.999999932 - -23.459054944 Hartree
84 Br12 Cor(2p) 1.999988886 - -39.314425441 Hartree
85 Br12 Val(4p) 1.584990304 - -0.217244597 Hartree
86 Br12 Ryd(5p) 0.000918288 - 0.632700380 Hartree
87 Br12 Cor(3p) 1.999999990 - -23.453976754 Hartree
88 Br12 Cor(2p) 1.999997369 - -39.312172819 Hartree
89 Br12 Val(4p) 1.986578341 - -0.237116828 Hartree
90 Br12 Ryd(5p) 0.000080933 - 0.579347217 Hartree
91 Br12 Cor(3p) 1.999999992 - -23.453914861 Hartree
92 Br12 Cor(2p) 1.999998083 - -39.312151510 Hartree
93 Br12 Val(4p) 1.996343091 - -0.238590875 Hartree
94 Br12 Ryd(5p) 0.000082054 - 0.567919268 Hartree
95 Br12 Cor(3d) 1.999997892 - -2.572217365 Hartree
96 Br12 Ryd(4d) 0.000482765 - 0.625191995 Hartree
97 Br12 Cor(3d) 1.999998750 - -2.572160765 Hartree
98 Br12 Ryd(4d) 0.000286355 - 0.604484116 Hartree
99 Br12 Cor(3d) 1.999999644 - -2.567549095 Hartree
100 Br12 Ryd(4d) 0.000030773 - 0.537142144 Hartree
101 Br12 Cor(3d) 1.999995312 - -2.572229411 Hartree
102 Br12 Ryd(4d) 0.000645997 - 0.806517196 Hartree
103 Br12 Cor(3d) 1.999998127 - -2.569070530 Hartree
104 Br12 Ryd(4d) 0.000248130 - 0.620988897 Hartree
105 C13 Cor(1s) 1.999996629 - -10.122227722 Hartree
106 C13 Val(2s) 1.442194541 - -0.160910522 Hartree
107 C13 Ryd(3s) 0.033432836 - 0.768833952 Hartree
108 C13 Ryd(4s) 0.000032303 - 4.091537661 Hartree
109 C13 Val(2p) 0.999253165 - 0.120820467 Hartree
110 C13 Ryd(3p) 0.014418815 - 0.902373494 Hartree
111 C13 Val(2p) 0.825009064 - 0.029239416 Hartree
112 C13 Ryd(3p) 0.004140430 - 0.737522155 Hartree
113 C13 Val(2p) 0.771733937 - -0.005031568 Hartree
114 C13 Ryd(3p) 0.000340113 - 0.640187750 Hartree
115 C13 Ryd(3d) 0.001239486 - 2.376610635 Hartree
116 C13 Ryd(3d) 0.001441170 - 2.165054692 Hartree
117 C13 Ryd(3d) 0.000389755 - 1.920450529 Hartree
118 C13 Ryd(3d) 0.001539214 - 2.312749694 Hartree
119 C13 Ryd(3d) 0.000339459 - 2.033510092 Hartree
120 N14 Cor(1s) 1.999998763 - -14.250663887 Hartree
121 N14 Val(2s) 1.606826533 - -0.350091143 Hartree
122 N14 Ryd(3s) 0.008147518 - 1.740560226 Hartree
123 N14 Ryd(4s) 0.000013263 - 3.279434442 Hartree
124 N14 Val(2p) 1.509754713 - -0.108943591 Hartree
125 N14 Ryd(3p) 0.002269852 - 0.891702370 Hartree
126 N14 Val(2p) 1.303159318 - -0.103071134 Hartree
127 N14 Ryd(3p) 0.000631188 - 0.837911733 Hartree
128 N14 Val(2p) 1.227124782 - -0.100862193 Hartree
129 N14 Ryd(3p) 0.000030500 - 0.816922933 Hartree
130 N14 Ryd(3d) 0.004511224 - 2.280576876 Hartree
131 N14 Ryd(3d) 0.002737923 - 1.992999720 Hartree
132 N14 Ryd(3d) 0.000733649 - 1.868440067 Hartree
133 N14 Ryd(3d) 0.003969626 - 2.159722537 Hartree
134 N14 Ryd(3d) 0.001704510 - 2.017411053 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994476 - -10.182181117 Hartree
2 CR(1)C2 s(100.00%) 1.999996494 - -10.196894228 Hartree
3 CR(1)C3 s(100.00%) 1.999995853 - -10.190323236 Hartree
4 CR(1)C4 s(100.00%) 1.999994224 - -10.241791421 Hartree
5 CR(1)Br12 s(100.00%) 2.000000000 - -475.130835241 Hartree
6 CR(2)Br12 s(100.00%) 1.999999948 - -50.526206287 Hartree
7 CR(3)Br12 s(100.00%) 1.999934246 - -27.479335817 Hartree
8 CR(4)Br12 s(0.00%)p1.00(100.00%) 1.999999932 - -23.459054944 Hartree
9 CR(5)Br12 s(0.00%)p1.00(100.00%) 1.999988886 - -39.314425441 Hartree
10 CR(6)Br12 s(0.00%)p1.00(100.00%) 1.999999990 - -23.453976754 Hartree
11 CR(7)Br12 s(0.00%)p1.00(100.00%) 1.999997369 - -39.312172819 Hartree
12 CR(8)Br12 s(0.00%)p1.00(100.00%) 1.999999992 - -23.453914861 Hartree
13 CR(9)Br12 s(0.00%)p1.00(100.00%) 1.999998083 - -39.312151510 Hartree
14 CR(10)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999997892 - -2.572217365 Hartree
15 CR(11)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999998750 - -2.572160765 Hartree
16 CR(12)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999999644 - -2.567549095 Hartree
17 CR(13)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999995312 - -2.572229411 Hartree
18 CR(14)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999998127 - -2.569070530 Hartree
19 CR(1)C13 s(100.00%) 1.999996629 - -10.122227722 Hartree
20 CR(1)N14 s(100.00%) 1.999998763 - -14.250663887 Hartree
21 LP(1)Br12 s(87.91%)p0.14(12.09%)d0.00(0.00%) 1.999277458 - -0.617995567 Hartree
22 LP(2)Br12 s(0.36%)p99.99(99.63%)d0.01(0.00%) 1.998905576 - -0.240168242 Hartree
23 LP(3)Br12 s(5.69%)p16.58(94.31%)d0.00(0.00%) 1.991509058 - -0.262117274 Hartree
24 LP(1)C13 s(68.11%)p0.47(31.89%)d0.00(0.01%) 1.775784327 - -0.261998440 Hartree
25 LP(1)N14 s(50.90%)p0.96(49.03%)d0.00(0.07%) 1.974114431 - -0.347466995 Hartree
26 BD(1)C1(C2) 1s(28.73%)p2.48(71.21%)d0.00(0.06%) 0.999436848 - -0.051341134 Hartree
27 BD(1)C2(C1) 2s(33.26%)p2.01(66.69%)d0.00(0.05%) 0.995869125 - -0.046186950 Hartree
28 BD(1)C1(H9) 1s(23.49%)p3.25(76.43%)d0.00(0.08%) 1.237219097 - -0.114199796 Hartree
29 BD(1)H9(C1) 9s(100.00%) 0.748296565 - 0.101752980 Hartree
30 BD(1)C1(H10) 1s(24.34%)p3.11(75.58%)d0.00(0.08%) 1.238461899 - -0.112198354 Hartree
31 BD(1)H10(C1) 10s(100.00%) 0.758789745 - 0.105866908 Hartree
32 BD(1)C1(H11) 1s(23.46%)p3.26(76.46%)d0.00(0.08%) 1.236630834 - -0.114256603 Hartree
33 BD(1)H11(C1) 11s(100.00%) 0.748404899 - 0.101238296 Hartree
34 BD(1)C2(C3) 2s(38.76%)p1.58(61.17%)d0.00(0.07%) 0.987597280 - 0.038134552 Hartree
35 BD(1)C3(C2) 3s(38.33%)p1.61(61.60%)d0.00(0.07%) 1.010573113 - 0.022639184 Hartree
36 BD(2)C2(C3) 2s(0.03%)p99.99(99.90%)d2.70(0.08%) 0.924710253 - -0.100017626 Hartree
37 BD(2)C3(C2) 3s(0.05%)p99.99(99.89%)d1.24(0.06%) 1.027847194 - -0.101817273 Hartree
38 BD(1)C2(H8) 2s(27.94%)p2.58(71.97%)d0.00(0.09%) 1.224368385 - -0.107203802 Hartree
39 BD(1)H8(C2) 8s(100.00%) 0.771062627 - 0.106576636 Hartree
40 BD(1)C3(C4) 3s(33.21%)p2.01(66.71%)d0.00(0.08%) 0.996366202 - -0.048257194 Hartree
41 BD(1)C4(C3) 4s(35.60%)p1.81(64.32%)d0.00(0.08%) 1.002643138 - -0.058205521 Hartree
42 BD(1)C3(H7) 3s(28.39%)p2.52(71.52%)d0.00(0.08%) 1.238687000 - -0.111934023 Hartree
43 BD(1)H7(C3) 7s(100.00%) 0.757719500 - 0.115204487 Hartree
44 BD(1)C4(H5) 4s(31.85%)p2.14(68.05%)d0.00(0.10%) 1.274969726 - -0.140338362 Hartree
45 BD(1)H5(C4) 5s(100.00%) 0.719050800 - 0.140657926 Hartree
46 BD(1)C4(H6) 4s(31.29%)p2.19(68.61%)d0.00(0.10%) 1.268157269 - -0.141975905 Hartree
47 BD(1)H6(C4) 6s(100.00%) 0.728524510 - 0.131058646 Hartree
48 BD(1)C4(Br12) 4s(1.30%)p75.86(98.62%)d0.07(0.09%) 0.755124501 - -0.124349134 Hartree
49 BD(1)Br12(C4) 12s(6.06%)p15.50(93.89%)d0.01(0.05%) 1.551217295 - -0.235967492 Hartree
50 BD(1)C13(N14) 13s(0.50%)p99.99(99.26%)d0.47(0.24%) 0.771006411 - 0.001453204 Hartree
51 BD(1)N14(C13) 14s(0.65%)p99.99(99.07%)d0.43(0.28%) 1.230535316 - -0.099586194 Hartree
52 BD(2)C13(N14) 13s(0.03%)p99.99(99.73%)d7.09(0.24%) 0.770567508 - -0.001720270 Hartree
53 BD(2)N14(C13) 14s(0.04%)p99.99(99.68%)d7.52(0.28%) 1.230598153 - -0.099514649 Hartree
54 BD(3)C13(N14) 13s(33.55%)p1.98(66.30%)d0.00(0.15%) 0.758677878 - 0.321325309 Hartree
55 BD(3)N14(C13) 14s(48.63%)p1.05(50.95%)d0.01(0.42%) 1.233668154 - -0.090732763 Hartree
56 RY(1)C1 s(0.20%)p99.99(93.81%)d29.62(5.99%) 0.002599511 - 0.766712661 Hartree
57 RY(2)C1 s(0.00%)p1.00(26.15%)d2.82(73.85%) 0.000555487 - 1.715445484 Hartree
58 RY(3)C1 s(15.57%)p5.20(80.98%)d0.22(3.45%) 0.000262736 - 0.743879262 Hartree
59 RY(4)C1 s(53.15%)p0.02(1.04%)d0.86(45.81%) 0.000020355 - 2.930517412 Hartree
60 RY(5)C1 s(1.02%)p70.29(71.59%)d26.90(27.39%) 0.000015600 - 0.973663039 Hartree
61 RY(6)C1 s(75.62%)p0.22(16.60%)d0.10(7.77%) 0.000007329 - 1.286856613 Hartree
62 RY(7)C1 s(15.44%)p0.11(1.62%)d5.37(82.94%) 0.000002019 - 2.468611820 Hartree
63 RY(8)C1 s(0.25%)p6.70(1.64%)d99.99(98.11%) 0.000000145 - 1.889508012 Hartree
64 RY(9)C1 s(9.93%)p0.61(6.08%)d8.46(83.99%) 0.000000254 - 2.131111764 Hartree
65 RY(10)C1 s(28.81%)p0.03(0.81%)d2.44(70.38%) 0.000000544 - 2.652899267 Hartree
66 RY(1)C2 s(3.55%)p25.37(90.09%)d1.79(6.36%) 0.004689955 - 1.132506474 Hartree
67 RY(2)C2 s(0.29%)p99.99(83.22%)d56.47(16.49%) 0.001679783 - 0.845256964 Hartree
68 RY(3)C2 s(4.73%)p18.70(88.43%)d1.45(6.84%) 0.001603016 - 0.809365604 Hartree
69 RY(4)C2 s(30.99%)p0.15(4.50%)d2.08(64.51%) 0.000235684 - 1.956318440 Hartree
70 RY(5)C2 s(3.55%)p4.65(16.52%)d22.52(79.93%) 0.000109982 - 1.795314484 Hartree
71 RY(6)C2 s(55.87%)p0.06(3.63%)d0.73(40.51%) 0.000099535 - 2.362769677 Hartree
72 RY(7)C2 s(36.54%)p0.18(6.51%)d1.56(56.95%) 0.000012980 - 1.987324820 Hartree
73 RY(8)C2 s(41.62%)p0.10(4.08%)d1.30(54.30%) 0.000003643 - 2.983547743 Hartree
74 RY(9)C2 s(13.27%)p0.20(2.66%)d6.33(84.07%) 0.000000634 - 2.186337943 Hartree
75 RY(10)C2 s(9.62%)p0.07(0.63%)d9.33(89.75%) 0.000000955 - 2.083514127 Hartree
76 RY(1)C3 s(1.81%)p50.32(91.26%)d3.82(6.93%) 0.004985041 - 1.192812430 Hartree
77 RY(2)C3 s(1.66%)p57.97(96.03%)d1.40(2.31%) 0.002644637 - 0.784592805 Hartree
78 RY(3)C3 s(1.13%)p78.35(88.36%)d9.33(10.52%) 0.000865225 - 0.786115031 Hartree
79 RY(4)C3 s(53.17%)p0.19(9.87%)d0.70(36.96%) 0.000395844 - 1.295641486 Hartree
80 RY(5)C3 s(25.87%)p0.20(5.19%)d2.66(68.94%) 0.000268399 - 1.666579892 Hartree
81 RY(6)C3 s(4.61%)p0.38(1.75%)d20.31(93.64%) 0.000118353 - 2.303896274 Hartree
82 RY(7)C3 s(63.32%)p0.02(1.49%)d0.56(35.19%) 0.000084684 - 3.324647597 Hartree
83 RY(8)C3 s(10.79%)p0.28(3.06%)d7.99(86.16%) 0.000019459 - 2.148082773 Hartree
84 RY(9)C3 s(2.57%)p0.19(0.48%)d37.75(96.96%) 0.000006425 - 1.915088682 Hartree
85 RY(10)C3 s(35.10%)p0.08(2.78%)d1.77(62.12%) 0.000003521 - 2.925178513 Hartree
86 RY(1)C4 s(0.27%)p99.99(95.15%)d16.82(4.58%) 0.004927797 - 0.953105570 Hartree
87 RY(2)C4 s(0.28%)p99.99(77.29%)d79.88(22.43%) 0.002497306 - 1.063248287 Hartree
88 RY(3)C4 s(4.26%)p21.31(90.85%)d1.15(4.89%) 0.001776957 - 0.647848539 Hartree
89 RY(4)C4 s(13.27%)p1.03(13.70%)d5.50(73.03%) 0.001341024 - 1.714308808 Hartree
90 RY(5)C4 s(53.40%)p0.07(3.54%)d0.81(43.06%) 0.000387342 - 1.632207022 Hartree
91 RY(6)C4 s(23.11%)p0.30(7.03%)d3.02(69.86%) 0.000145271 - 1.707726015 Hartree
92 RY(7)C4 s(8.73%)p0.72(6.31%)d9.74(84.96%) 0.000101145 - 1.742345844 Hartree
93 RY(8)C4 s(0.88%)p1.92(1.68%)d99.99(97.44%) 0.000019713 - 2.146690490 Hartree
94 RY(9)C4 s(29.02%)p0.13(3.70%)d2.32(67.28%) 0.000010297 - 2.671088135 Hartree
95 RY(10)C4 s(66.74%)p0.02(1.16%)d0.48(32.10%) 0.000001775 - 3.505545687 Hartree
96 RY(1)H5 s(100.00%) 0.000751211 - 0.633223180 Hartree
97 RY(1)H6 s(100.00%) 0.000878008 - 0.636659141 Hartree
98 RY(1)H7 s(100.00%) 0.001227808 - 0.614542647 Hartree
99 RY(1)H8 s(100.00%) 0.001289489 - 0.620628314 Hartree
100 RY(1)H9 s(100.00%) 0.000957555 - 0.660324568 Hartree
101 RY(1)H10 s(100.00%) 0.000894941 - 0.670416308 Hartree
102 RY(1)H11 s(100.00%) 0.000970856 - 0.660525707 Hartree
103 RY(1)Br12 s(13.01%)p5.42(70.46%)d1.27(16.54%) 0.001052764 - 0.577574307 Hartree
104 RY(2)Br12 s(14.61%)p0.16(2.34%)d5.69(83.05%) 0.000580738 - 0.645695770 Hartree
105 RY(3)Br12 s(0.44%)p19.75(8.60%)d99.99(90.97%) 0.000283631 - 0.583254359 Hartree
106 RY(4)Br12 s(32.44%)p0.81(26.28%)d1.27(41.27%) 0.000143212 - 0.612206985 Hartree
107 RY(5)Br12 s(22.05%)p1.06(23.47%)d2.47(54.48%) 0.000023946 - 0.689591586 Hartree
108 RY(6)Br12 s(75.19%)p0.25(18.99%)d0.08(5.83%) 0.000009542 - 4.872825871 Hartree
109 RY(7)Br12 s(1.09%)p7.19(7.85%)d83.43(91.06%) 0.000006971 - 0.685085177 Hartree
110 RY(8)Br12 s(37.93%)p1.15(43.72%)d0.48(18.35%) 0.000002344 - 4.908527642 Hartree
111 RY(9)Br12 s(3.86%)p9.79(37.74%)d15.15(58.40%) 0.000002179 - 0.759048755 Hartree
112 RY(10)Br12 s(2.67%)p21.97(58.72%)d14.44(38.61%) 0.000000819 - 0.982759078 Hartree
113 RY(11)Br12 s(96.78%)p0.02(1.83%)d0.01(1.38%) 0.000000199 - 37.410460249 Hartree
114 RY(12)Br12 s(99.92%)p0.00(0.08%)d0.00(0.01%) 0.000000029 - 35.480196216 Hartree
115 RY(1)C13 s(39.32%)p1.54(60.68%)d0.00(0.01%) 0.016185916 - 0.775612216 Hartree
116 RY(2)C13 s(57.76%)p0.71(40.90%)d0.02(1.33%) 0.002826842 - 0.933293384 Hartree
117 RY(3)C13 s(0.15%)p99.99(99.26%)d4.11(0.60%) 0.000292027 - 0.677487006 Hartree
118 RY(4)C13 s(0.09%)p99.99(93.79%)d70.18(6.13%) 0.000125648 - 0.747138566 Hartree
119 RY(5)C13 s(0.01%)p27.64(0.38%)d99.99(99.61%) 0.000026819 - 2.233969205 Hartree
120 RY(6)C13 s(0.18%)p34.47(6.14%)d99.99(93.68%) 0.000007072 - 2.136670729 Hartree
121 RY(7)C13 s(16.34%)p0.09(1.45%)d5.03(82.21%) 0.000003547 - 2.955449537 Hartree
122 RY(8)C13 s(0.18%)p0.16(0.03%)d99.99(99.79%) 0.000000156 - 1.839423811 Hartree
123 RY(9)C13 s(67.98%)p0.00(0.16%)d0.47(31.85%) 0.000000052 - 3.365468882 Hartree
124 RY(10)C13 s(15.80%)p0.00(0.04%)d5.33(84.16%) 0.000000086 - 2.209375307 Hartree
125 RY(1)N14 s(60.22%)p0.48(28.69%)d0.18(11.09%) 0.002627156 - 1.679274452 Hartree
126 RY(2)N14 s(40.06%)p1.12(45.07%)d0.37(14.86%) 0.000039873 - 1.310010745 Hartree
127 RY(3)N14 s(0.55%)p99.99(97.37%)d3.82(2.08%) 0.000019462 - 0.870961346 Hartree
128 RY(4)N14 s(1.87%)p50.29(93.79%)d2.33(4.35%) 0.000008588 - 0.935518264 Hartree
129 RY(5)N14 s(85.41%)p0.10(8.46%)d0.07(6.13%) 0.000002969 - 2.828249869 Hartree
130 RY(6)N14 s(11.30%)p1.55(17.49%)d6.30(71.22%) 0.000000059 - 2.565174319 Hartree
131 RY(7)N14 s(0.03%)p99.99(4.87%)d99.99(95.10%) 0.000000142 - 1.945810719 Hartree
132 RY(8)N14 s(0.10%)p1.99(0.21%)d99.99(99.69%) 0.000000002 - 1.834419268 Hartree
133 RY(9)N14 s(0.08%)p67.21(5.09%)d99.99(94.83%) 0.000000286 - 2.055043859 Hartree
134 RY(10)N14 s(0.15%)p1.55(0.24%)d99.99(99.61%) 0.000000008 - 1.835551654 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999994476 - -10.182181117 Hartree
2 CR(1)C2 2 1.999996494 - -10.196894228 Hartree
3 CR(1)C3 3 1.999995853 - -10.190323236 Hartree
4 CR(1)C4 4 1.999994224 - -10.241791421 Hartree
5 CR(1)Br12 5 2.000000000 - -475.130835241 Hartree
6 CR(2)Br12 6 1.999999948 - -50.526206287 Hartree
7 CR(3)Br12 7 1.999934246 - -27.479335817 Hartree
8 CR(4)Br12 8 1.999999932 - -23.459054944 Hartree
9 CR(5)Br12 9 1.999988886 - -39.314425441 Hartree
10 CR(6)Br12 10 1.999999990 - -23.453976754 Hartree
11 CR(7)Br12 11 1.999997369 - -39.312172819 Hartree
12 CR(8)Br12 12 1.999999992 - -23.453914861 Hartree
13 CR(9)Br12 13 1.999998083 - -39.312151510 Hartree
14 CR(10)Br12 14 1.999997892 - -2.572217365 Hartree
15 CR(11)Br12 15 1.999998750 - -2.572160765 Hartree
16 CR(12)Br12 16 1.999999644 - -2.567549095 Hartree
17 CR(13)Br12 17 1.999995312 - -2.572229411 Hartree
18 CR(14)Br12 18 1.999998127 - -2.569070530 Hartree
19 CR(1)C13 19 1.999996629 - -10.122227722 Hartree
20 CR(1)N14 20 1.999998763 - -14.250663887 Hartree
21 LP(1)Br12 21 1.999277458 - -0.617995567 Hartree
22 LP(2)Br12 22 1.998905576 - -0.240168242 Hartree
23 LP(3)Br12 23 1.991509058 - -0.262117274 Hartree
24 LP(1)C13 24 1.775784327 - -0.261998440 Hartree
25 LP(1)N14 25 1.974114431 - -0.347466995 Hartree
26 BD(1)C1-C2 26, 27 1.988099419 - -0.537813124 Hartree
27 BD(1)C1-H9 28, 29 1.976257205 - -0.463195792 Hartree
28 BD(1)C1-H10 30, 31 1.990688328 - -0.465753474 Hartree
29 BD(1)C1-H11 32, 33 1.975705325 - -0.463152009 Hartree
30 BD(1)C2-C3 34, 35 1.985532434 - -0.609176961 Hartree
31 BD(2)C2-C3 36, 37 1.869134880 - -0.259015162 Hartree
32 BD(1)C2-H8 38, 39 1.979295287 - -0.477486771 Hartree
33 BD(1)C3-C4 40, 41 1.988528614 - -0.581750813 Hartree
34 BD(1)C3-H7 42, 43 1.978884692 - -0.475996200 Hartree
35 BD(1)C4-H5 44, 45 1.990155659 - -0.505379317 Hartree
36 BD(1)C4-H6 46, 47 1.989984426 - -0.505353954 Hartree
37 BD(1)C4-Br12 48, 49 1.966852641 - -0.317365449 Hartree
38 BD(1)C13-N14 50, 51 1.999747699 - -0.268515207 Hartree
39 BD(2)C13-N14 52, 53 1.999216447 - -0.262341158 Hartree
40 BD(3)C13-N14 54, 55 1.990927791 - -0.738992812 Hartree
41 BD*(1)C1-C2 0.007206555 - 0.440285040 Hartree
42 BD*(1)C1-H9 0.009258456 - 0.450748975 Hartree
43 BD*(1)C1-H10 0.006563316 - 0.459422028 Hartree
44 BD*(1)C1-H11 0.009330409 - 0.450133702 Hartree
45 BD*(1)C2-C3 0.012637959 - 0.669950698 Hartree
46 BD*(2)C2-C3 0.083422567 - 0.057180263 Hartree
47 BD*(1)C2-H8 0.016135725 - 0.476859605 Hartree
48 BD*(1)C3-C4 0.010480726 - 0.475288098 Hartree
49 BD*(1)C3-H7 0.017521807 - 0.479266664 Hartree
50 BD*(1)C4-H5 0.003864868 - 0.505698881 Hartree
51 BD*(1)C4-H6 0.006697353 - 0.494436695 Hartree
52 BD*(1)C4-Br12 0.339489155 β -0.042951178 Hartree
53 BD*(1)C13-N14 0.001794028 β 0.170382217 Hartree
54 BD*(2)C13-N14 0.001949215 β 0.161106240 Hartree
55 BD*(3)C13-N14 0.001418241 β 0.969585358 Hartree
56 RY(1)C1 56 0.002599511 β 0.766712661 Hartree
57 RY(2)C1 57 0.000555487 β 1.715445484 Hartree
58 RY(3)C1 58 0.000262736 β 0.743879262 Hartree
59 RY(4)C1 59 0.000020355 β 2.930517412 Hartree
60 RY(5)C1 60 0.000015600 β 0.973663039 Hartree
61 RY(6)C1 61 0.000007329 β 1.286856613 Hartree
62 RY(7)C1 62 0.000002019 β 2.468611820 Hartree
63 RY(8)C1 63 0.000000145 β 1.889508012 Hartree
64 RY(9)C1 64 0.000000254 β 2.131111764 Hartree
65 RY(10)C1 65 0.000000544 β 2.652899267 Hartree
66 RY(1)C2 66 0.004689955 β 1.132506474 Hartree
67 RY(2)C2 67 0.001679783 β 0.845256964 Hartree
68 RY(3)C2 68 0.001603016 β 0.809365604 Hartree
69 RY(4)C2 69 0.000235684 β 1.956318440 Hartree
70 RY(5)C2 70 0.000109982 β 1.795314484 Hartree
71 RY(6)C2 71 0.000099535 β 2.362769677 Hartree
72 RY(7)C2 72 0.000012980 β 1.987324820 Hartree
73 RY(8)C2 73 0.000003643 β 2.983547743 Hartree
74 RY(9)C2 74 0.000000634 β 2.186337943 Hartree
75 RY(10)C2 75 0.000000955 β 2.083514127 Hartree
76 RY(1)C3 76 0.004985041 β 1.192812430 Hartree
77 RY(2)C3 77 0.002644637 β 0.784592805 Hartree
78 RY(3)C3 78 0.000865225 β 0.786115031 Hartree
79 RY(4)C3 79 0.000395844 β 1.295641486 Hartree
80 RY(5)C3 80 0.000268399 β 1.666579892 Hartree
81 RY(6)C3 81 0.000118353 β 2.303896274 Hartree
82 RY(7)C3 82 0.000084684 β 3.324647597 Hartree
83 RY(8)C3 83 0.000019459 β 2.148082773 Hartree
84 RY(9)C3 84 0.000006425 β 1.915088682 Hartree
85 RY(10)C3 85 0.000003521 β 2.925178513 Hartree
86 RY(1)C4 86 0.004927797 β 0.953105570 Hartree
87 RY(2)C4 87 0.002497306 β 1.063248287 Hartree
88 RY(3)C4 88 0.001776957 β 0.647848539 Hartree
89 RY(4)C4 89 0.001341024 β 1.714308808 Hartree
90 RY(5)C4 90 0.000387342 β 1.632207022 Hartree
91 RY(6)C4 91 0.000145271 β 1.707726015 Hartree
92 RY(7)C4 92 0.000101145 β 1.742345844 Hartree
93 RY(8)C4 93 0.000019713 β 2.146690490 Hartree
94 RY(9)C4 94 0.000010297 β 2.671088135 Hartree
95 RY(10)C4 95 0.000001775 β 3.505545687 Hartree
96 RY(1)H5 96 0.000751211 β 0.633223180 Hartree
97 RY(1)H6 97 0.000878008 β 0.636659141 Hartree
98 RY(1)H7 98 0.001227808 β 0.614542647 Hartree
99 RY(1)H8 99 0.001289489 β 0.620628314 Hartree
100 RY(1)H9 100 0.000957555 β 0.660324568 Hartree
101 RY(1)H10 101 0.000894941 β 0.670416308 Hartree
102 RY(1)H11 102 0.000970856 β 0.660525707 Hartree
103 RY(1)Br12 103 0.001052764 β 0.577574307 Hartree
104 RY(2)Br12 104 0.000580738 β 0.645695770 Hartree
105 RY(3)Br12 105 0.000283631 β 0.583254359 Hartree
106 RY(4)Br12 106 0.000143212 β 0.612206985 Hartree
107 RY(5)Br12 107 0.000023946 β 0.689591586 Hartree
108 RY(6)Br12 108 0.000009542 β 4.872825871 Hartree
109 RY(7)Br12 109 0.000006971 β 0.685085177 Hartree
110 RY(8)Br12 110 0.000002344 β 4.908527642 Hartree
111 RY(9)Br12 111 0.000002179 β 0.759048755 Hartree
112 RY(10)Br12 112 0.000000819 β 0.982759078 Hartree
113 RY(11)Br12 113 0.000000199 β 37.410460249 Hartree
114 RY(12)Br12 114 0.000000029 β 35.480196216 Hartree
115 RY(1)C13 115 0.016185916 β 0.775612216 Hartree
116 RY(2)C13 116 0.002826842 β 0.933293384 Hartree
117 RY(3)C13 117 0.000292027 β 0.677487006 Hartree
118 RY(4)C13 118 0.000125648 β 0.747138566 Hartree
119 RY(5)C13 119 0.000026819 β 2.233969205 Hartree
120 RY(6)C13 120 0.000007072 β 2.136670729 Hartree
121 RY(7)C13 121 0.000003547 β 2.955449537 Hartree
122 RY(8)C13 122 0.000000156 β 1.839423811 Hartree
123 RY(9)C13 123 0.000000052 β 3.365468882 Hartree
124 RY(10)C13 124 0.000000086 β 2.209375307 Hartree
125 RY(1)N14 125 0.002627156 β 1.679274452 Hartree
126 RY(2)N14 126 0.000039873 β 1.310010745 Hartree
127 RY(3)N14 127 0.000019462 β 0.870961346 Hartree
128 RY(4)N14 128 0.000008588 β 0.935518264 Hartree
129 RY(5)N14 129 0.000002969 β 2.828249869 Hartree
130 RY(6)N14 130 0.000000059 β 2.565174319 Hartree
131 RY(7)N14 131 0.000000142 β 1.945810719 Hartree
132 RY(8)N14 132 0.000000002 β 1.834419268 Hartree
133 RY(9)N14 133 0.000000286 β 2.055043859 Hartree
134 RY(10)N14 134 0.000000008 β 1.835551654 Hartree

Quote

EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981