WebMO Job Summary

269147: C4H8 trans-2-butene C2h, 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 C4H8
Symmetry C2H
Basis 6-311+G(2d,p)
RB3LYP Energy -157.27220054 Hartree
Dipole Moment 0.0000 Debye
Server class (270092)
CPU time 13.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 34.8595366 1.16278897850
b 3.6971738 0.12332444334
c 3.4869469 0.11631202877

Partial Charges

Atom Symbol Charge
1 C -0.535838  
2 C 0.093235  
3 C 0.093235  
4 C -0.535838  
5 H 0.113966  
6 H 0.129035  
7 H 0.129035  
8 H 0.070568  
9 H 0.070568  
10 H 0.113966  
11 H 0.129035  
12 H 0.129035  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 AG 2 - -10.16448
2 BU 2 - -10.1636
3 AG 2 - -10.16219
4 BU 2 - -10.16218
5 AG 2 - -0.79704
6 BU 2 - -0.72699
7 AG 2 - -0.64575
8 BU 2 - -0.54593
9 BU 2 - -0.44401
10 AG 2 - -0.44353
11 AU 2 - -0.41861
12 BG 2 - -0.40373
13 BU 2 - -0.37787
14 AG 2 - -0.36246
15 AG 2 - -0.33838
16 AU 2 - -0.24401
17 BG 0 - -0.00263
18 AG 0 - 0.01057
19 BU 0 - 0.01938
20 BU 0 - 0.02922
21 AU 0 - 0.04798
22 AG 0 - 0.04851
23 AG 0 - 0.06391
24 BG 0 - 0.07325
25 BU 0 - 0.08184
26 AG 0 - 0.08217
27 BU 0 - 0.10032
28 BG 0 - 0.1201
29 AU 0 - 0.12158
30 BU 0 - 0.12427
31 AG 0 - 0.14408
32 AU 0 - 0.15779
33 AG 0 - 0.16599
34 BU 0 - 0.18096
35 AG 0 - 0.19558
36 BU 0 - 0.21149
37 BG 0 - 0.21217
38 BU 0 - 0.23043
39 AG 0 - 0.23335
40 BU 0 - 0.24183
41 AG 0 - 0.24814
42 BU 0 - 0.263
43 AG 0 - 0.3146
44 BU 0 - 0.36547
45 BU 0 - 0.39592
46 AG 0 - 0.41097
47 BG 0 - 0.41839
48 AU 0 - 0.42415
49 AG 0 - 0.47657
50 BU 0 - 0.50234
51 BG 0 - 0.51885
52 AG 0 - 0.53027
53 BU 0 - 0.53031
54 AU 0 - 0.55629
55 AU 0 - 0.57392
56 AG 0 - 0.58183
57 BG 0 - 0.59955
58 BU 0 - 0.61127
59 AG 0 - 0.62888
60 BU 0 - 0.64266
61 BG 0 - 0.64405
62 BU 0 - 0.66113
63 AG 0 - 0.6891
64 AU 0 - 0.71171
65 BU 0 - 0.72678
66 AG 0 - 0.74907
67 AU 0 - 0.75718
68 AG 0 - 0.79145
69 BU 0 - 0.81058
70 AG 0 - 0.87976
71 BU 0 - 0.92437
72 AG 0 - 0.94823
73 BU 0 - 1.00765
74 AG 0 - 1.01271
75 BG 0 - 1.03355
76 BU 0 - 1.06405
77 BG 0 - 1.07331
78 AU 0 - 1.07661
79 AG 0 - 1.14198
80 AU 0 - 1.24708
81 AG 0 - 1.26223
82 BU 0 - 1.26286
83 BG 0 - 1.27009
84 BU 0 - 1.31021
85 AG 0 - 1.39761
86 AU 0 - 1.46463
87 BU 0 - 1.46578
88 BG 0 - 1.47026
89 BU 0 - 1.48463
90 AG 0 - 1.56239
91 BG 0 - 1.67012
92 AU 0 - 1.73589
93 BU 0 - 1.7854
94 AG 0 - 1.81873
95 BG 0 - 1.88769
96 AU 0 - 1.90259
97 AG 0 - 1.91854
98 BU 0 - 1.94301
99 BU 0 - 2.07084
100 AG 0 - 2.16595
101 AU 0 - 2.19005
102 BG 0 - 2.21744
103 BU 0 - 2.22364
104 AG 0 - 2.26479
105 BG 0 - 2.32055
106 AG 0 - 2.33804
107 BU 0 - 2.34018
108 AU 0 - 2.3555
109 BU 0 - 2.3892
110 AG 0 - 2.48346
111 BU 0 - 2.50871
112 BU 0 - 2.58089
113 AG 0 - 2.62573
114 AU 0 - 2.64399
115 BG 0 - 2.65808
116 BU 0 - 2.6658
117 AG 0 - 2.72047
118 AG 0 - 2.79695
119 AU 0 - 2.82522
120 BU 0 - 2.83799
121 AG 0 - 2.88621
122 BG 0 - 2.94145
123 AG 0 - 3.04546
124 AU 0 - 3.1042
125 AG 0 - 3.18613
126 BG 0 - 3.19601
127 BU 0 - 3.22778
128 AU 0 - 3.25106
129 BG 0 - 3.25168
130 AG 0 - 3.25183
131 BU 0 - 3.34429
132 AU 0 - 3.37216
133 BU 0 - 3.4495
134 AG 0 - 3.48325
135 AG 0 - 3.52326
136 AU 0 - 3.5309
137 BU 0 - 3.53651
138 BG 0 - 3.54753
139 BU 0 - 3.56758
140 AG 0 - 3.5898
141 BG 0 - 3.71382
142 AG 0 - 3.73645
143 BU 0 - 3.75868
144 BU 0 - 3.88286
145 AG 0 - 3.95491
146 AU 0 - 4.21274
147 BG 0 - 4.21357
148 BU 0 - 4.24287
149 AG 0 - 4.27827
150 BU 0 - 4.38869
151 AG 0 - 4.49592
152 BU 0 - 4.92184
153 AG 0 - 23.71744
154 BU 0 - 23.97714
155 AG 0 - 24.06164
156 BU 0 - 24.22858
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.60984  
2 C -0.19100  
3 C -0.19100  
4 C -0.60984  
5 H 0.20274  
6 H 0.20804  
7 H 0.20804  
8 H 0.18202  
9 H 0.18202  
10 H 0.20274  
11 H 0.20804  
12 H 0.20804  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999344974 - -10.020979983
2 C1 Val(2S) 1.089255464 - -0.247901470
3 C1 Ryd(3S) 0.001650861 - 0.649882051
4 C1 Ryd(4S) 0.000133909 - 0.697298118
5 C1 Ryd(5S) 0.000000950 - 23.303793433
6 C1 Val(2p) 1.211731783 - -0.088934189
7 C1 Ryd(4p) 0.003570909 - 0.565739780
8 C1 Ryd(3p) 0.000090709 - 0.290154988
9 C1 Ryd(5p) 0.000025893 - 3.222838011
10 C1 Val(2p) 1.086170170 - -0.085799219
11 C1 Ryd(4p) 0.001202404 - 0.490269436
12 C1 Ryd(3p) 0.000279863 - 0.293560351
13 C1 Ryd(5p) 0.000106521 - 3.179710013
14 C1 Val(2p) 1.210448849 - -0.090790884
15 C1 Ryd(4p) 0.000720827 - 0.500914096
16 C1 Ryd(3p) 0.000015766 - 0.261455884
17 C1 Ryd(5p) 0.000076009 - 3.076671202
18 C1 Ryd(3d) 0.000492873 - 1.822880040
19 C1 Ryd(4d) 0.000119499 - 2.757550185
20 C1 Ryd(3d) 0.000947211 - 1.814965533
21 C1 Ryd(4d) 0.000062979 - 2.782094065
22 C1 Ryd(3d) 0.000895050 - 1.750612117
23 C1 Ryd(4d) 0.000004893 - 2.669476006
24 C1 Ryd(3d) 0.001296687 - 2.036219375
25 C1 Ryd(4d) 0.000049759 - 3.010133649
26 C1 Ryd(3d) 0.001084367 - 1.914489311
27 C1 Ryd(4d) 0.000058942 - 2.905816118
28 C2 Cor(1S) 1.999049557 - -10.020099288
29 C2 Val(2S) 0.965188643 - -0.172544288
30 C2 Ryd(3S) 0.002746127 - 0.696006034
31 C2 Ryd(4S) 0.000363970 - 0.858270007
32 C2 Ryd(5S) 0.000002450 - 22.516089426
33 C2 Val(2p) 1.151052536 - -0.045999423
34 C2 Ryd(4p) 0.003124481 - 0.715580419
35 C2 Ryd(3p) 0.000310405 - 0.355819517
36 C2 Ryd(5p) 0.000178998 - 3.447589197
37 C2 Val(2p) 1.048050179 - -0.040491477
38 C2 Ryd(4p) 0.004944740 - 0.808439966
39 C2 Ryd(3p) 0.000461949 - 0.524573665
40 C2 Ryd(5p) 0.000138293 - 3.304375191
41 C2 Val(2p) 1.008309546 - -0.097785929
42 C2 Ryd(4p) 0.002260517 - 0.499399360
43 C2 Ryd(3p) 0.000294783 - 0.439466907
44 C2 Ryd(5p) 0.000048194 - 2.674769838
45 C2 Ryd(3d) 0.001051958 - 2.363385886
46 C2 Ryd(4d) 0.000501156 - 3.114427933
47 C2 Ryd(3d) 0.000272340 - 1.833067819
48 C2 Ryd(4d) 0.000040837 - 2.500382157
49 C2 Ryd(3d) 0.000199431 - 1.890972867
50 C2 Ryd(4d) 0.000127468 - 2.568296337
51 C2 Ryd(3d) 0.000655269 - 2.233494209
52 C2 Ryd(4d) 0.000464645 - 3.051169524
53 C2 Ryd(3d) 0.000981689 - 2.116677284
54 C2 Ryd(4d) 0.000179566 - 2.786849895
55 C3 Cor(1S) 1.999049557 - -10.020099288
56 C3 Val(2S) 0.965188643 - -0.172544288
57 C3 Ryd(3S) 0.002746127 - 0.696006034
58 C3 Ryd(4S) 0.000363970 - 0.858270005
59 C3 Ryd(5S) 0.000002450 - 22.516089428
60 C3 Val(2p) 1.151052536 - -0.045999423
61 C3 Ryd(4p) 0.003124481 - 0.715580419
62 C3 Ryd(3p) 0.000310405 - 0.355819517
63 C3 Ryd(5p) 0.000178998 - 3.447589197
64 C3 Val(2p) 1.048050179 - -0.040491477
65 C3 Ryd(4p) 0.004944740 - 0.808439966
66 C3 Ryd(3p) 0.000461949 - 0.524573665
67 C3 Ryd(5p) 0.000138293 - 3.304375191
68 C3 Val(2p) 1.008309546 - -0.097785929
69 C3 Ryd(4p) 0.002260517 - 0.499399360
70 C3 Ryd(3p) 0.000294783 - 0.439466907
71 C3 Ryd(5p) 0.000048194 - 2.674769838
72 C3 Ryd(3d) 0.001051958 - 2.363385886
73 C3 Ryd(4d) 0.000501156 - 3.114427932
74 C3 Ryd(3d) 0.000272340 - 1.833067819
75 C3 Ryd(4d) 0.000040837 - 2.500382157
76 C3 Ryd(3d) 0.000199431 - 1.890972867
77 C3 Ryd(4d) 0.000127468 - 2.568296337
78 C3 Ryd(3d) 0.000655269 - 2.233494209
79 C3 Ryd(4d) 0.000464645 - 3.051169524
80 C3 Ryd(3d) 0.000981689 - 2.116677284
81 C3 Ryd(4d) 0.000179566 - 2.786849895
82 C4 Cor(1S) 1.999344974 - -10.020979983
83 C4 Val(2S) 1.089255464 - -0.247901470
84 C4 Ryd(3S) 0.001650861 - 0.649882050
85 C4 Ryd(4S) 0.000133909 - 0.697298119
86 C4 Ryd(5S) 0.000000950 - 23.303793433
87 C4 Val(2p) 1.211731783 - -0.088934189
88 C4 Ryd(4p) 0.003570909 - 0.565739780
89 C4 Ryd(3p) 0.000090709 - 0.290154988
90 C4 Ryd(5p) 0.000025893 - 3.222838011
91 C4 Val(2p) 1.086170170 - -0.085799219
92 C4 Ryd(4p) 0.001202404 - 0.490269436
93 C4 Ryd(3p) 0.000279863 - 0.293560351
94 C4 Ryd(5p) 0.000106521 - 3.179710012
95 C4 Val(2p) 1.210448849 - -0.090790884
96 C4 Ryd(4p) 0.000720827 - 0.500914096
97 C4 Ryd(3p) 0.000015766 - 0.261455884
98 C4 Ryd(5p) 0.000076009 - 3.076671202
99 C4 Ryd(3d) 0.000492873 - 1.822880040
100 C4 Ryd(4d) 0.000119499 - 2.757550185
101 C4 Ryd(3d) 0.000947211 - 1.814965533
102 C4 Ryd(4d) 0.000062979 - 2.782094065
103 C4 Ryd(3d) 0.000895050 - 1.750612117
104 C4 Ryd(4d) 0.000004893 - 2.669476005
105 C4 Ryd(3d) 0.001296687 - 2.036219375
106 C4 Ryd(4d) 0.000049759 - 3.010133649
107 C4 Ryd(3d) 0.001084367 - 1.914489311
108 C4 Ryd(4d) 0.000058942 - 2.905816118
109 H5 Val(1S) 0.796125233 - 0.036980571
110 H5 Ryd(2S) 0.000632044 - 0.612994334
111 H5 Ryd(3S) 0.000088506 - 2.173012495
112 H5 Ryd(2p) 0.000198835 - 2.690741945
113 H5 Ryd(2p) 0.000129376 - 2.232551679
114 H5 Ryd(2p) 0.000090827 - 1.912826916
115 H6 Val(1S) 0.790445088 - 0.036622712
116 H6 Ryd(2S) 0.000931693 - 0.623923011
117 H6 Ryd(3S) 0.000103320 - 2.163451528
118 H6 Ryd(2p) 0.000125517 - 2.133449528
119 H6 Ryd(2p) 0.000151425 - 2.162097887
120 H6 Ryd(2p) 0.000200162 - 2.508377029
121 H7 Val(1S) 0.790445088 - 0.036622712
122 H7 Ryd(2S) 0.000931693 - 0.623923011
123 H7 Ryd(3S) 0.000103320 - 2.163451528
124 H7 Ryd(2p) 0.000125517 - 2.133449528
125 H7 Ryd(2p) 0.000151425 - 2.162097887
126 H7 Ryd(2p) 0.000200162 - 2.508377029
127 H8 Val(1S) 0.816097343 - 0.046199128
128 H8 Ryd(2S) 0.001034824 - 0.870310605
129 H8 Ryd(3S) 0.000115496 - 2.024151898
130 H8 Ryd(2p) 0.000329031 - 2.758765035
131 H8 Ryd(2p) 0.000230141 - 2.552833246
132 H8 Ryd(2p) 0.000176081 - 1.921110598
133 H9 Val(1S) 0.816097343 - 0.046199128
134 H9 Ryd(2S) 0.001034824 - 0.870310605
135 H9 Ryd(3S) 0.000115496 - 2.024151898
136 H9 Ryd(2p) 0.000329031 - 2.758765035
137 H9 Ryd(2p) 0.000230141 - 2.552833246
138 H9 Ryd(2p) 0.000176081 - 1.921110598
139 H10 Val(1S) 0.796125233 - 0.036980571
140 H10 Ryd(2S) 0.000632044 - 0.612994334
141 H10 Ryd(3S) 0.000088506 - 2.173012495
142 H10 Ryd(2p) 0.000198835 - 2.690741945
143 H10 Ryd(2p) 0.000129376 - 2.232551679
144 H10 Ryd(2p) 0.000090827 - 1.912826916
145 H11 Val(1S) 0.790445088 - 0.036622712
146 H11 Ryd(2S) 0.000931693 - 0.623923011
147 H11 Ryd(3S) 0.000103320 - 2.163451528
148 H11 Ryd(2p) 0.000125517 - 2.133449528
149 H11 Ryd(2p) 0.000151425 - 2.162097887
150 H11 Ryd(2p) 0.000200162 - 2.508377029
151 H12 Val(1S) 0.790445088 - 0.036622712
152 H12 Ryd(2S) 0.000931693 - 0.623923011
153 H12 Ryd(3S) 0.000103320 - 2.163451528
154 H12 Ryd(2p) 0.000125517 - 2.133449528
155 H12 Ryd(2p) 0.000151425 - 2.162097887
156 H12 Ryd(2p) 0.000200162 - 2.508377029

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.47%)p2.28(69.44%)d0.00(0.09%) 1.004850403 - -0.102636797
2 BD(1)C2(C1) 2s(32.94%)p2.03(66.98%)d0.00(0.08%) 0.991190338 - -0.096460790
3 BD(1)C1(H10) 1s(23.04%)p3.34(76.86%)d0.00(0.09%) 1.198032354 - -0.129175011
4 BD(1)H10(C1) 10s(99.98%)p0.00(0.02%) 0.796302302 - 0.037985226
5 BD(1)C1(H11) 1s(23.28%)p3.29(76.63%)d0.00(0.08%) 1.200600313 - -0.133595932
6 BD(1)H11(C1) 11s(99.98%)p0.00(0.02%) 0.790639478 - 0.038347415
7 BD(1)C1(H12) 1s(23.28%)p3.29(76.63%)d0.00(0.08%) 1.200600313 - -0.133595932
8 BD(1)H12(C1) 12s(99.98%)p0.00(0.02%) 0.790639478 - 0.038347415
9 BD(1)C2(C3) 2s(39.90%)p1.50(59.98%)d0.00(0.12%) 1.000683409 - -0.028844147
10 BD(1)C3(C2) 3s(39.90%)p1.50(59.98%)d0.00(0.12%) 1.000683409 - -0.028844147
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.009893006 - -0.099941534
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.009893006 - -0.099941534
13 BD(1)C2(H9) 2s(27.22%)p2.67(72.72%)d0.00(0.06%) 1.178635505 - -0.112156150
14 BD(1)H9(C2) 9s(99.95%)p0.00(0.05%) 0.816504483 - 0.049425061
15 BD(1)C3(C4) 3s(32.94%)p2.03(66.98%)d0.00(0.08%) 0.991190338 - -0.096460790
16 BD(1)C4(C3) 4s(30.47%)p2.28(69.44%)d0.00(0.09%) 1.004850403 - -0.102636797
17 BD(1)C3(H8) 3s(27.22%)p2.67(72.72%)d0.00(0.06%) 1.178635505 - -0.112156150
18 BD(1)H8(C3) 8s(99.95%)p0.00(0.05%) 0.816504483 - 0.049425061
19 BD(1)C4(H5) 4s(23.04%)p3.34(76.86%)d0.00(0.09%) 1.198032354 - -0.129175011
20 BD(1)H5(C4) 5s(99.98%)p0.00(0.02%) 0.796302302 - 0.037985226
21 BD(1)C4(H6) 4s(23.28%)p3.29(76.63%)d0.00(0.08%) 1.200600313 - -0.133595932
22 BD(1)H6(C4) 6s(99.98%)p0.00(0.02%) 0.790639478 - 0.038347415
23 BD(1)C4(H7) 4s(23.28%)p3.29(76.63%)d0.00(0.08%) 1.200600313 - -0.133595932
24 BD(1)H7(C4) 7s(99.98%)p0.00(0.02%) 0.790639478 - 0.038347415
25 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999341789 - -10.020867649
26 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999054262 - -10.020355237
27 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999054262 - -10.020355237
28 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999341789 - -10.020867649
29 RY*(1)C1 s(4.88%)p18.95(92.46%)d0.55(2.66%) 0.003783593 - 0.684679208
30 RY*(2)C1 s(0.00%)p1.00(56.77%)d0.76(43.23%) 0.001250725 - 0.930773762
31 RY*(3)C1 s(49.89%)p0.65(32.34%)d0.36(17.76%) 0.000796438 - 1.438160078
32 RY*(4)C1 s(20.92%)p2.27(47.49%)d1.51(31.59%) 0.000340505 - 0.883044343
33 RY*(5)C1 s(0.52%)p99.99(53.69%)d88.65(45.79%) 0.000176166 - 1.067047967
34 RY*(6)C1 s(19.50%)p2.05(40.01%)d2.08(40.50%) 0.000032052 - 0.894201812
35 RY*(7)C1 s(99.75%)p0.00(0.20%)d0.00(0.05%) 0.000000068 - 23.235039578
36 RY*(8)C1 s(57.93%)p0.45(25.95%)d0.28(16.12%) 0.000002340 - 0.987827165
37 RY*(9)C1 s(10.62%)p7.83(83.20%)d0.58(6.17%) 0.000002133 - 2.268053020
38 RY*(10)C1 s(5.05%)p16.72(84.42%)d2.09(10.53%) 0.000006863 - 0.962701576
39 RY*(11)C1 s(0.00%)p1.00(99.84%)d0.00(0.16%) 0.000000895 - 0.257784266
40 RY*(12)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000476 - 2.934349065
41 RY*(13)C1 s(2.44%)p39.87(97.39%)d0.07(0.17%) 0.000002118 - 2.506641112
42 RY*(14)C1 s(3.69%)p3.99(14.74%)d22.08(81.56%) 0.000000877 - 3.052146579
43 RY*(15)C1 s(0.00%)p1.00(2.72%)d35.78(97.28%) 0.000001427 - 1.764573181
44 RY*(16)C1 s(0.00%)p1.00(7.49%)d12.35(92.51%) 0.000002263 - 2.759870579
45 RY*(17)C1 s(0.00%)p1.00(33.22%)d2.01(66.78%) 0.000006005 - 1.484261861
46 RY*(18)C1 s(0.00%)p1.00(0.08%)d99.99(99.92%) 0.000000997 - 2.722207916
47 RY*(19)C1 s(7.48%)p3.02(22.56%)d9.36(69.96%) 0.000001026 - 1.261841951
48 RY*(20)C1 s(2.01%)p0.89(1.79%)d47.87(96.20%) 0.000004047 - 3.251363819
49 RY*(21)C1 s(9.86%)p0.30(2.97%)d8.84(87.17%) 0.000001078 - 1.661679294
50 RY*(22)C1 s(5.37%)p0.20(1.10%)d17.42(93.53%) 0.000000857 - 2.973741204
51 RY*(1)C2 s(10.27%)p7.72(79.26%)d1.02(10.47%) 0.006556819 - 1.022807374
52 RY*(2)C2 s(0.00%)p1.00(88.76%)d0.13(11.24%) 0.001606283 - 0.788448635
53 RY*(3)C2 s(6.26%)p14.52(90.85%)d0.46(2.89%) 0.001507230 - 1.213305353
54 RY*(4)C2 s(46.88%)p0.59(27.84%)d0.54(25.28%) 0.000852151 - 1.603580769
55 RY*(5)C2 s(29.20%)p1.91(55.92%)d0.51(14.87%) 0.000452973 - 1.366336587
56 RY*(6)C2 s(34.36%)p0.78(26.82%)d1.13(38.81%) 0.000283760 - 1.061663975
57 RY*(7)C2 s(13.03%)p2.10(27.43%)d4.57(59.54%) 0.000101880 - 1.989523353
58 RY*(8)C2 s(16.79%)p2.17(36.47%)d2.78(46.74%) 0.000083190 - 1.957660092
59 RY*(9)C2 s(0.00%)p1.00(2.37%)d41.17(97.63%) 0.000053827 - 1.155497354
60 RY*(10)C2 s(12.83%)p1.29(16.57%)d5.50(70.60%) 0.000021987 - 2.562474053
61 RY*(11)C2 s(9.29%)p2.09(19.39%)d7.68(71.33%) 0.000022897 - 1.871596830
62 RY*(12)C2 s(0.00%)p1.00(99.59%)d0.00(0.41%) -0.000000000 - 2.725491829
63 RY*(13)C2 s(0.45%)p99.99(70.91%)d63.43(28.64%) 0.000000005 - 2.328382193
64 RY*(14)C2 s(98.24%)p0.01(0.68%)d0.01(1.08%) 0.000000000 - 22.207652499
65 RY*(15)C2 s(0.00%)p1.00(0.04%)d99.99(99.96%) -0.000000000 - 1.823305448
66 RY*(16)C2 s(0.00%)p1.00(1.59%)d61.99(98.41%) 0.000000000 - 2.396210273
67 RY*(17)C2 s(4.96%)p1.29(6.37%)d17.89(88.67%) 0.000000012 - 2.838284327
68 RY*(18)C2 s(0.00%)p1.00(9.62%)d9.40(90.38%) 0.000000000 - 3.084309183
69 RY*(19)C2 s(7.63%)p10.94(83.50%)d1.16(8.87%) 0.000000165 - 2.344410106
70 RY*(20)C2 s(5.27%)p10.74(56.62%)d7.23(38.11%) 0.000000000 - 1.081296372
71 RY*(21)C2 s(0.00%)p1.00(98.09%)d0.02(1.91%) -0.000000000 - 0.435248167
72 RY*(22)C2 s(4.47%)p0.38(1.68%)d21.00(93.85%) 0.000000029 - 3.422456118
73 RY*(1)C3 s(10.27%)p7.72(79.26%)d1.02(10.47%) 0.006556819 - 1.022807374
74 RY*(2)C3 s(0.00%)p1.00(88.76%)d0.13(11.24%) 0.001606283 - 0.788448635
75 RY*(3)C3 s(6.26%)p14.52(90.85%)d0.46(2.89%) 0.001507230 - 1.213305353
76 RY*(4)C3 s(46.88%)p0.59(27.84%)d0.54(25.28%) 0.000852151 - 1.603580769
77 RY*(5)C3 s(29.20%)p1.91(55.92%)d0.51(14.87%) 0.000452973 - 1.366336580
78 RY*(6)C3 s(34.36%)p0.78(26.82%)d1.13(38.81%) 0.000283760 - 1.061663977
79 RY*(7)C3 s(13.03%)p2.10(27.43%)d4.57(59.54%) 0.000101880 - 1.989523358
80 RY*(8)C3 s(16.79%)p2.17(36.47%)d2.78(46.74%) 0.000083190 - 1.957660085
81 RY*(9)C3 s(0.00%)p1.00(2.37%)d41.17(97.63%) 0.000053827 - 1.155497354
82 RY*(10)C3 s(12.83%)p1.29(16.57%)d5.50(70.60%) 0.000021987 - 2.562474053
83 RY*(11)C3 s(9.29%)p2.09(19.39%)d7.68(71.33%) 0.000022897 - 1.871596831
84 RY*(12)C3 s(0.00%)p1.00(99.59%)d0.00(0.41%) -0.000000000 - 2.725491830
85 RY*(13)C3 s(0.45%)p99.99(70.91%)d63.43(28.64%) 0.000000005 - 2.328382192
86 RY*(14)C3 s(98.24%)p0.01(0.68%)d0.01(1.08%) 0.000000000 - 22.207652488
87 RY*(15)C3 s(0.00%)p1.00(0.04%)d99.99(99.96%) -0.000000000 - 1.823305448
88 RY*(16)C3 s(0.00%)p1.00(1.59%)d61.99(98.41%) 0.000000000 - 2.396210273
89 RY*(17)C3 s(4.96%)p1.29(6.37%)d17.89(88.67%) 0.000000012 - 2.838284317
90 RY*(18)C3 s(0.00%)p1.00(9.62%)d9.40(90.38%) 0.000000000 - 3.084309183
91 RY*(19)C3 s(7.63%)p10.94(83.50%)d1.16(8.87%) 0.000000165 - 2.344410111
92 RY*(20)C3 s(5.27%)p10.74(56.62%)d7.23(38.11%) 0.000000000 - 1.081296403
93 RY*(21)C3 s(0.00%)p1.00(98.09%)d0.02(1.91%) -0.000000000 - 0.435248167
94 RY*(22)C3 s(4.47%)p0.38(1.68%)d21.00(93.85%) 0.000000029 - 3.422456111
95 RY*(1)C4 s(4.88%)p18.95(92.46%)d0.55(2.66%) 0.003783593 - 0.684679208
96 RY*(2)C4 s(0.00%)p1.00(56.77%)d0.76(43.23%) 0.001250725 - 0.930773762
97 RY*(3)C4 s(49.89%)p0.65(32.34%)d0.36(17.76%) 0.000796438 - 1.438160075
98 RY*(4)C4 s(20.92%)p2.27(47.49%)d1.51(31.59%) 0.000340505 - 0.883044346
99 RY*(5)C4 s(0.52%)p99.99(53.69%)d88.65(45.79%) 0.000176166 - 1.067047968
100 RY*(6)C4 s(19.50%)p2.05(40.01%)d2.08(40.50%) 0.000032052 - 0.894201827
101 RY*(7)C4 s(99.75%)p0.00(0.20%)d0.00(0.05%) 0.000000068 - 23.235039579
102 RY*(8)C4 s(57.93%)p0.45(25.95%)d0.28(16.12%) 0.000002340 - 0.987827187
103 RY*(9)C4 s(10.62%)p7.83(83.20%)d0.58(6.17%) 0.000002133 - 2.268053012
104 RY*(10)C4 s(5.05%)p16.72(84.42%)d2.09(10.53%) 0.000006863 - 0.962701582
105 RY*(11)C4 s(0.00%)p1.00(99.84%)d0.00(0.16%) 0.000000895 - 0.257784266
106 RY*(12)C4 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000476 - 2.934349065
107 RY*(13)C4 s(2.44%)p39.87(97.39%)d0.07(0.17%) 0.000002118 - 2.506641107
108 RY*(14)C4 s(3.69%)p3.99(14.74%)d22.08(81.56%) 0.000000877 - 3.052146555
109 RY*(15)C4 s(0.00%)p1.00(2.72%)d35.78(97.28%) 0.000001427 - 1.764573181
110 RY*(16)C4 s(0.00%)p1.00(7.49%)d12.35(92.51%) 0.000002263 - 2.759870579
111 RY*(17)C4 s(0.00%)p1.00(33.22%)d2.01(66.78%) 0.000006005 - 1.484261861
112 RY*(18)C4 s(0.00%)p1.00(0.08%)d99.99(99.92%) 0.000000997 - 2.722207916
113 RY*(19)C4 s(7.48%)p3.02(22.56%)d9.36(69.96%) 0.000001026 - 1.261841955
114 RY*(20)C4 s(2.01%)p0.89(1.79%)d47.87(96.20%) 0.000004047 - 3.251363817
115 RY*(21)C4 s(9.86%)p0.30(2.97%)d8.84(87.17%) 0.000001078 - 1.661679294
116 RY*(22)C4 s(5.37%)p0.20(1.10%)d17.42(93.53%) 0.000000857 - 2.973741198
117 RY*(1)H5 s(93.64%)p0.07(6.36%) 0.000673295 - 0.796472727
118 RY*(2)H5 s(43.85%)p1.28(56.15%) 0.000124195 - 2.103295069
119 RY*(3)H5 s(0.00%)p1.00(100.00%) 0.000090827 - 1.912826916
120 RY*(4)H5 s(56.94%)p0.76(43.06%) 0.000061274 - 2.159487925
121 RY*(5)H5 s(5.58%)p16.91(94.42%) 0.000012928 - 2.649040076
122 RY*(1)H6 s(94.54%)p0.06(5.46%) 0.000983260 - 0.739708222
123 RY*(2)H6 s(52.43%)p0.91(47.57%) 0.000134942 - 2.043564923
124 RY*(3)H6 s(3.55%)p27.21(96.45%) 0.000099164 - 1.969849129
125 RY*(4)H6 s(45.92%)p1.18(54.08%) 0.000068720 - 2.149371052
126 RY*(5)H6 s(3.59%)p26.84(96.41%) 0.000031642 - 2.687080953
127 RY*(1)H7 s(94.54%)p0.06(5.46%) 0.000983260 - 0.739708222
128 RY*(2)H7 s(52.43%)p0.91(47.57%) 0.000134942 - 2.043564923
129 RY*(3)H7 s(3.55%)p27.21(96.45%) 0.000099164 - 1.969849129
130 RY*(4)H7 s(45.92%)p1.18(54.08%) 0.000068720 - 2.149371052
131 RY*(5)H7 s(3.59%)p26.84(96.41%) 0.000031642 - 2.687080953
132 RY*(1)H8 s(98.59%)p0.01(1.41%) 0.001055316 - 0.864482851
133 RY*(2)H8 s(0.00%)p1.00(100.00%) 0.000176081 - 1.921110598
134 RY*(3)H8 s(90.57%)p0.10(9.43%) 0.000121825 - 2.164619725
135 RY*(4)H8 s(4.76%)p20.01(95.24%) 0.000081764 - 2.432857763
136 RY*(5)H8 s(6.13%)p15.31(93.87%) 0.000043447 - 2.740874511
137 RY*(1)H9 s(98.59%)p0.01(1.41%) 0.001055316 - 0.864482851
138 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000176081 - 1.921110598
139 RY*(3)H9 s(90.57%)p0.10(9.43%) 0.000121825 - 2.164619725
140 RY*(4)H9 s(4.76%)p20.01(95.24%) 0.000081764 - 2.432857763
141 RY*(5)H9 s(6.13%)p15.31(93.87%) 0.000043447 - 2.740874511
142 RY*(1)H10 s(93.64%)p0.07(6.36%) 0.000673295 - 0.796472727
143 RY*(2)H10 s(43.85%)p1.28(56.15%) 0.000124195 - 2.103295069
144 RY*(3)H10 s(0.00%)p1.00(100.00%) 0.000090827 - 1.912826916
145 RY*(4)H10 s(56.94%)p0.76(43.06%) 0.000061274 - 2.159487925
146 RY*(5)H10 s(5.58%)p16.91(94.42%) 0.000012928 - 2.649040076
147 RY*(1)H11 s(94.54%)p0.06(5.46%) 0.000983260 - 0.739708222
148 RY*(2)H11 s(52.43%)p0.91(47.57%) 0.000134942 - 2.043564923
149 RY*(3)H11 s(3.55%)p27.21(96.45%) 0.000099164 - 1.969849129
150 RY*(4)H11 s(45.92%)p1.18(54.08%) 0.000068720 - 2.149371052
151 RY*(5)H11 s(3.59%)p26.84(96.41%) 0.000031642 - 2.687080953
152 RY*(1)H12 s(94.54%)p0.06(5.46%) 0.000983260 - 0.739708222
153 RY*(2)H12 s(52.43%)p0.91(47.57%) 0.000134942 - 2.043564923
154 RY*(3)H12 s(3.55%)p27.21(96.45%) 0.000099164 - 1.969849129
155 RY*(4)H12 s(45.92%)p1.18(54.08%) 0.000068720 - 2.149371052
156 RY*(5)H12 s(3.59%)p26.84(96.41%) 0.000031642 - 2.687080953

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.985694167 - -0.620095099
2 BD(1)C1-H10 3, 4 1.990785568 - -0.494640109
3 BD(1)C1-H11 5, 6 1.981756774 - -0.494063777
4 BD(1)C1-H12 7, 8 1.981756774 - -0.494063777
5 BD(1)C2-C3 9, 10 1.986609179 - -0.739268126
6 BD(2)C2-C3 11, 12 1.968089615 - -0.262059862
7 BD(1)C2-H9 13, 14 1.974809110 - -0.499092488
8 BD(1)C3-C4 15, 16 1.985694167 - -0.620095099
9 BD(1)C3-H8 17, 18 1.974809111 - -0.499092488
10 BD(1)C4-H5 19, 20 1.990785568 - -0.494640109
11 BD(1)C4-H6 21, 22 1.981756774 - -0.494063777
12 BD(1)C4-H7 23, 24 1.981756774 - -0.494063777
13 CR(1)C1 25 1.999341789 - -10.020867649
14 CR(1)C2 26 1.999054262 - -10.020355237
15 CR(1)C3 27 1.999054262 - -10.020355237
16 CR(1)C4 28 1.999341789 - -10.020867649
17 RY*(1)C1 29 0.003783593 - 0.684679208
18 RY*(2)C1 30 0.001250725 - 0.930773762
19 RY*(3)C1 31 0.000796438 - 1.438160078
20 RY*(4)C1 32 0.000340505 - 0.883044343
21 RY*(5)C1 33 0.000176166 - 1.067047967
22 RY*(6)C1 34 0.000032052 - 0.894201812
23 RY*(7)C1 35 0.000000068 - 23.235039578
24 RY*(8)C1 36 0.000002340 - 0.987827165
25 RY*(9)C1 37 0.000002133 - 2.268053020
26 RY*(10)C1 38 0.000006863 - 0.962701576
27 RY*(11)C1 39 0.000000895 - 0.257784266
28 RY*(12)C1 40 0.000000476 - 2.934349065
29 RY*(13)C1 41 0.000002118 - 2.506641112
30 RY*(14)C1 42 0.000000877 - 3.052146579
31 RY*(15)C1 43 0.000001427 - 1.764573181
32 RY*(16)C1 44 0.000002263 - 2.759870579
33 RY*(17)C1 45 0.000006005 - 1.484261861
34 RY*(18)C1 46 0.000000997 - 2.722207916
35 RY*(19)C1 47 0.000001026 - 1.261841951
36 RY*(20)C1 48 0.000004047 - 3.251363819
37 RY*(21)C1 49 0.000001078 - 1.661679294
38 RY*(22)C1 50 0.000000857 - 2.973741204
39 RY*(1)C2 51 0.006556819 - 1.022807374
40 RY*(2)C2 52 0.001606283 - 0.788448635
41 RY*(3)C2 53 0.001507230 - 1.213305353
42 RY*(4)C2 54 0.000852151 - 1.603580769
43 RY*(5)C2 55 0.000452973 - 1.366336587
44 RY*(6)C2 56 0.000283760 - 1.061663975
45 RY*(7)C2 57 0.000101880 - 1.989523353
46 RY*(8)C2 58 0.000083190 - 1.957660092
47 RY*(9)C2 59 0.000053827 - 1.155497354
48 RY*(10)C2 60 0.000021987 - 2.562474053
49 RY*(11)C2 61 0.000022897 - 1.871596830
50 RY*(12)C2 62 -0.000000000 - 2.725491829
51 RY*(13)C2 63 0.000000005 - 2.328382193
52 RY*(14)C2 64 0.000000000 - 22.207652499
53 RY*(15)C2 65 0.000000000 - 1.823305448
54 RY*(16)C2 66 0.000000000 - 2.396210273
55 RY*(17)C2 67 0.000000012 - 2.838284327
56 RY*(18)C2 68 0.000000000 - 3.084309183
57 RY*(19)C2 69 0.000000165 - 2.344410106
58 RY*(20)C2 70 0.000000000 - 1.081296372
59 RY*(21)C2 71 -0.000000000 - 0.435248167
60 RY*(22)C2 72 0.000000029 - 3.422456118
61 RY*(1)C3 73 0.006556819 - 1.022807374
62 RY*(2)C3 74 0.001606283 - 0.788448635
63 RY*(3)C3 75 0.001507230 - 1.213305353
64 RY*(4)C3 76 0.000852151 - 1.603580769
65 RY*(5)C3 77 0.000452973 - 1.366336580
66 RY*(6)C3 78 0.000283760 - 1.061663977
67 RY*(7)C3 79 0.000101880 - 1.989523358
68 RY*(8)C3 80 0.000083190 - 1.957660085
69 RY*(9)C3 81 0.000053827 - 1.155497354
70 RY*(10)C3 82 0.000021987 - 2.562474053
71 RY*(11)C3 83 0.000022897 - 1.871596831
72 RY*(12)C3 84 -0.000000000 - 2.725491830
73 RY*(13)C3 85 0.000000005 - 2.328382192
74 RY*(14)C3 86 0.000000000 - 22.207652488
75 RY*(15)C3 87 -0.000000000 - 1.823305448
76 RY*(16)C3 88 0.000000000 - 2.396210273
77 RY*(17)C3 89 0.000000012 - 2.838284317
78 RY*(18)C3 90 0.000000000 - 3.084309183
79 RY*(19)C3 91 0.000000165 - 2.344410111
80 RY*(20)C3 92 0.000000000 - 1.081296403
81 RY*(21)C3 93 -0.000000000 - 0.435248167
82 RY*(22)C3 94 0.000000029 - 3.422456111
83 RY*(1)C4 95 0.003783593 - 0.684679208
84 RY*(2)C4 96 0.001250725 - 0.930773762
85 RY*(3)C4 97 0.000796438 - 1.438160075
86 RY*(4)C4 98 0.000340505 - 0.883044346
87 RY*(5)C4 99 0.000176166 - 1.067047968
88 RY*(6)C4 100 0.000032052 - 0.894201827
89 RY*(7)C4 101 0.000000068 - 23.235039579
90 RY*(8)C4 102 0.000002340 - 0.987827187
91 RY*(9)C4 103 0.000002133 - 2.268053012
92 RY*(10)C4 104 0.000006863 - 0.962701582
93 RY*(11)C4 105 0.000000895 - 0.257784266
94 RY*(12)C4 106 0.000000476 - 2.934349065
95 RY*(13)C4 107 0.000002118 - 2.506641107
96 RY*(14)C4 108 0.000000877 - 3.052146555
97 RY*(15)C4 109 0.000001427 - 1.764573181
98 RY*(16)C4 110 0.000002263 - 2.759870579
99 RY*(17)C4 111 0.000006005 - 1.484261861
100 RY*(18)C4 112 0.000000997 - 2.722207916
101 RY*(19)C4 113 0.000001026 - 1.261841955
102 RY*(20)C4 114 0.000004047 - 3.251363817
103 RY*(21)C4 115 0.000001078 - 1.661679294
104 RY*(22)C4 116 0.000000857 - 2.973741198
105 RY*(1)H5 117 0.000673295 - 0.796472727
106 RY*(2)H5 118 0.000124195 - 2.103295069
107 RY*(3)H5 119 0.000090827 - 1.912826916
108 RY*(4)H5 120 0.000061274 - 2.159487925
109 RY*(5)H5 121 0.000012928 - 2.649040076
110 RY*(1)H6 122 0.000983260 - 0.739708222
111 RY*(2)H6 123 0.000134942 - 2.043564923
112 RY*(3)H6 124 0.000099164 - 1.969849129
113 RY*(4)H6 125 0.000068720 - 2.149371052
114 RY*(5)H6 126 0.000031642 - 2.687080953
115 RY*(1)H7 127 0.000983260 - 0.739708222
116 RY*(2)H7 128 0.000134942 - 2.043564923
117 RY*(3)H7 129 0.000099164 - 1.969849129
118 RY*(4)H7 130 0.000068720 - 2.149371052
119 RY*(5)H7 131 0.000031642 - 2.687080953
120 RY*(1)H8 132 0.001055316 - 0.864482851
121 RY*(2)H8 133 0.000176081 - 1.921110598
122 RY*(3)H8 134 0.000121825 - 2.164619725
123 RY*(4)H8 135 0.000081764 - 2.432857763
124 RY*(5)H8 136 0.000043447 - 2.740874511
125 RY*(1)H9 137 0.001055316 - 0.864482851
126 RY*(2)H9 138 0.000176081 - 1.921110598
127 RY*(3)H9 139 0.000121825 - 2.164619725
128 RY*(4)H9 140 0.000081764 - 2.432857763
129 RY*(5)H9 141 0.000043447 - 2.740874511
130 RY*(1)H10 142 0.000673295 - 0.796472727
131 RY*(2)H10 143 0.000124195 - 2.103295069
132 RY*(3)H10 144 0.000090827 - 1.912826916
133 RY*(4)H10 145 0.000061274 - 2.159487925
134 RY*(5)H10 146 0.000012928 - 2.649040076
135 RY*(1)H11 147 0.000983260 - 0.739708222
136 RY*(2)H11 148 0.000134942 - 2.043564923
137 RY*(3)H11 149 0.000099164 - 1.969849129
138 RY*(4)H11 150 0.000068720 - 2.149371052
139 RY*(5)H11 151 0.000031642 - 2.687080953
140 RY*(1)H12 152 0.000983260 - 0.739708222
141 RY*(2)H12 153 0.000134942 - 2.043564923
142 RY*(3)H12 154 0.000099164 - 1.969849129
143 RY*(4)H12 155 0.000068720 - 2.149371052
144 RY*(5)H12 156 0.000031642 - 2.687080953
145 BD*(1)C1-C2 0.010346573 - 0.420997513
146 BD*(1)C1-H10 0.003549087 - 0.403450324
147 BD*(1)C1-H11 0.009483017 - 0.398815259
148 BD*(1)C1-H12 0.009483017 - 0.398815259
149 BD*(1)C2-C3 0.014757639 - 0.681579832
150 BD*(2)C2-C3 0.051696396 - 0.062176795
151 BD*(1)C2-H9 0.020330877 - 0.436361398
152 BD*(1)C3-C4 0.010346573 - 0.420997513
153 BD*(1)C3-H8 0.020330877 - 0.436361398
154 BD*(1)C4-H5 0.003549087 - 0.403450324
155 BD*(1)C4-H6 0.009483017 - 0.398815259
156 BD*(1)C4-H7 0.009483017 - 0.398815259

Quote

I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier