WebMO Job Summary

385196: C5H6O2 ethyl propiolate, 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 C5H6O2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -344.635739321 Hartree
Dipole Moment 2.1516 Debye
Server class (386779)
CPU time 184.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.4847002 0.21630631548
b 1.4836927 0.04949066130
c 1.2258885 0.04089123883

Partial Charges

Atom Symbol Charge
1 C 0.091724  
2 O -0.392780  
3 C 0.193821  
4 C 0.583206  
5 C -0.397183  
6 H 0.155025  
7 O -0.405801  
8 C -0.478995  
9 H 0.128685  
10 H 0.127969  
11 H 0.127969  
12 H 0.133180  
13 H 0.133180  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.18481
2 - 2 - -19.12886
3 - 2 - -10.33193
4 - 2 - -10.24047
5 - 2 - -10.20103
6 - 2 - -10.19833
7 - 2 - -10.17796
8 - 2 - -1.12597
9 - 2 - -1.04004
10 - 2 - -0.80756
11 - 2 - -0.77727
12 - 2 - -0.68983
13 - 2 - -0.61939
14 - 2 - -0.57314
15 - 2 - -0.53918
16 - 2 - -0.51097
17 - 2 - -0.48995
18 - 2 - -0.44531
19 - 2 - -0.42575
20 - 2 - -0.4116
21 - 2 - -0.3808
22 - 2 - -0.37284
23 - 2 - -0.32579
24 - 2 - -0.32294
25 - 2 - -0.31317
26 - 2 - -0.29385
27 - 0 - -0.05827
28 - 0 - 0.00205
29 - 0 - 0.00595
30 - 0 - 0.0141
31 - 0 - 0.02876
32 - 0 - 0.03494
33 - 0 - 0.03518
34 - 0 - 0.06028
35 - 0 - 0.06067
36 - 0 - 0.06803
37 - 0 - 0.07381
38 - 0 - 0.07906
39 - 0 - 0.08682
40 - 0 - 0.09448
41 - 0 - 0.11998
42 - 0 - 0.12544
43 - 0 - 0.13041
44 - 0 - 0.13432
45 - 0 - 0.14857
46 - 0 - 0.15464
47 - 0 - 0.16084
48 - 0 - 0.16305
49 - 0 - 0.17628
50 - 0 - 0.18782
51 - 0 - 0.19224
52 - 0 - 0.19903
53 - 0 - 0.21846
54 - 0 - 0.22757
55 - 0 - 0.22976
56 - 0 - 0.23797
57 - 0 - 0.25412
58 - 0 - 0.2626
59 - 0 - 0.27606
60 - 0 - 0.29008
61 - 0 - 0.30036
62 - 0 - 0.30903
63 - 0 - 0.33563
64 - 0 - 0.34338
65 - 0 - 0.35491
66 - 0 - 0.38252
67 - 0 - 0.38576
68 - 0 - 0.40368
69 - 0 - 0.45167
70 - 0 - 0.45833
71 - 0 - 0.47361
72 - 0 - 0.4994
73 - 0 - 0.51799
74 - 0 - 0.52196
75 - 0 - 0.54008
76 - 0 - 0.56124
77 - 0 - 0.56592
78 - 0 - 0.56838
79 - 0 - 0.58151
80 - 0 - 0.58765
81 - 0 - 0.60243
82 - 0 - 0.60942
83 - 0 - 0.63008
84 - 0 - 0.63509
85 - 0 - 0.67189
86 - 0 - 0.67914
87 - 0 - 0.68122
88 - 0 - 0.69095
89 - 0 - 0.7092
90 - 0 - 0.7314
91 - 0 - 0.74239
92 - 0 - 0.76971
93 - 0 - 0.78534
94 - 0 - 0.81251
95 - 0 - 0.82031
96 - 0 - 0.8564
97 - 0 - 0.86237
98 - 0 - 0.88819
99 - 0 - 0.90171
100 - 0 - 0.91485
101 - 0 - 0.94278
102 - 0 - 0.98674
103 - 0 - 0.98936
104 - 0 - 0.99771
105 - 0 - 1.04746
106 - 0 - 1.06898
107 - 0 - 1.07869
108 - 0 - 1.09588
109 - 0 - 1.12091
110 - 0 - 1.15087
111 - 0 - 1.15686
112 - 0 - 1.16886
113 - 0 - 1.19038
114 - 0 - 1.2004
115 - 0 - 1.21433
116 - 0 - 1.24289
117 - 0 - 1.27239
118 - 0 - 1.34256
119 - 0 - 1.35937
120 - 0 - 1.43013
121 - 0 - 1.43618
122 - 0 - 1.4442
123 - 0 - 1.50241
124 - 0 - 1.5395
125 - 0 - 1.57557
126 - 0 - 1.5939
127 - 0 - 1.60667
128 - 0 - 1.66596
129 - 0 - 1.7079
130 - 0 - 1.73765
131 - 0 - 1.75047
132 - 0 - 1.76997
133 - 0 - 1.78992
134 - 0 - 1.88923
135 - 0 - 1.97105
136 - 0 - 2.00194
137 - 0 - 2.0508
138 - 0 - 2.06807
139 - 0 - 2.10261
140 - 0 - 2.10684
141 - 0 - 2.1276
142 - 0 - 2.1499
143 - 0 - 2.19868
144 - 0 - 2.20612
145 - 0 - 2.27858
146 - 0 - 2.28829
147 - 0 - 2.31751
148 - 0 - 2.37069
149 - 0 - 2.37718
150 - 0 - 2.45033
151 - 0 - 2.47795
152 - 0 - 2.51561
153 - 0 - 2.54279
154 - 0 - 2.62086
155 - 0 - 2.6526
156 - 0 - 2.66272
157 - 0 - 2.6825
158 - 0 - 2.72035
159 - 0 - 2.74416
160 - 0 - 2.79598
161 - 0 - 2.87125
162 - 0 - 2.90432
163 - 0 - 2.93387
164 - 0 - 2.96215
165 - 0 - 2.98404
166 - 0 - 3.03049
167 - 0 - 3.16035
168 - 0 - 3.17517
169 - 0 - 3.17541
170 - 0 - 3.20266
171 - 0 - 3.21056
172 - 0 - 3.22874
173 - 0 - 3.24929
174 - 0 - 3.25698
175 - 0 - 3.29965
176 - 0 - 3.32454
177 - 0 - 3.35683
178 - 0 - 3.36796
179 - 0 - 3.3847
180 - 0 - 3.39453
181 - 0 - 3.4022
182 - 0 - 3.428
183 - 0 - 3.49145
184 - 0 - 3.52608
185 - 0 - 3.55559
186 - 0 - 3.59068
187 - 0 - 3.60326
188 - 0 - 3.61138
189 - 0 - 3.62822
190 - 0 - 3.66141
191 - 0 - 3.74296
192 - 0 - 3.86931
193 - 0 - 3.89597
194 - 0 - 3.96381
195 - 0 - 4.05803
196 - 0 - 4.17866
197 - 0 - 4.19351
198 - 0 - 4.22117
199 - 0 - 4.22455
200 - 0 - 4.49146
201 - 0 - 4.7941
202 - 0 - 4.97588
203 - 0 - 5.05342
204 - 0 - 5.26626
205 - 0 - 5.39379
206 - 0 - 5.74084
207 - 0 - 6.07733
208 - 0 - 6.76598
209 - 0 - 6.87066
210 - 0 - 6.92193
211 - 0 - 6.99356
212 - 0 - 7.03471
213 - 0 - 7.10099
214 - 0 - 7.21216
215 - 0 - 7.25007
216 - 0 - 7.42139
217 - 0 - 7.49386
218 - 0 - 23.49342
219 - 0 - 23.91268
220 - 0 - 24.01269
221 - 0 - 24.1814
222 - 0 - 24.7417
223 - 0 - 49.99003
224 - 0 - 50.00489
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.03566  
2 O -0.54246  
3 C 0.74907  
4 C -0.10493  
5 C -0.13886  
6 H 0.23051  
7 O -0.56477  
8 C -0.59063  
9 H 0.20872  
10 H 0.20656  
11 H 0.20656  
12 H 0.18795  
13 H 0.18795  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999213352 - -10.115577018
2 C1 Val(2S) 1.028426598 - -0.271081219
3 C1 Ryd(3S) 0.004060687 - 0.931465760
4 C1 Ryd(4S) 0.000172581 - 1.456441635
5 C1 Ryd(5S) 0.000003229 - 22.665779683
6 C1 Val(2p) 0.756272304 - -0.089218980
7 C1 Ryd(4p) 0.001865594 - 0.589095957
8 C1 Ryd(3p) 0.000302691 - 0.494329880
9 C1 Ryd(5p) 0.000128935 - 2.804887850
10 C1 Val(2p) 1.036660424 - -0.112864606
11 C1 Ryd(4p) 0.002884215 - 0.875346239
12 C1 Ryd(3p) 0.000473756 - 0.469907198
13 C1 Ryd(5p) 0.000227950 - 2.731815026
14 C1 Val(2p) 1.195136933 - -0.115564145
15 C1 Ryd(4p) 0.001623791 - 0.668500139
16 C1 Ryd(3p) 0.000301098 - 0.457151576
17 C1 Ryd(5p) 0.000117063 - 2.815649833
18 C1 Ryd(3d) 0.001563024 - 1.745621398
19 C1 Ryd(4d) 0.000175427 - 3.000366166
20 C1 Ryd(3d) 0.001242503 - 1.727968221
21 C1 Ryd(4d) 0.000083356 - 2.847917350
22 C1 Ryd(3d) 0.000984378 - 1.653673363
23 C1 Ryd(4d) 0.000187781 - 2.751482369
24 C1 Ryd(3d) 0.001499738 - 1.980638409
25 C1 Ryd(4d) 0.000222053 - 3.198388224
26 C1 Ryd(3d) 0.001736315 - 1.856892801
27 C1 Ryd(4d) 0.000095978 - 3.046495035
28 O2 Cor(1S) 1.999720389 - -18.982929035
29 O2 Val(2S) 1.630033347 - -0.905959922
30 O2 Ryd(4S) 0.003278986 - 1.366968810
31 O2 Ryd(3S) 0.000128866 - 1.075550222
32 O2 Ryd(5S) 0.000000645 - 49.497356369
33 O2 Val(2p) 1.590524674 - -0.345461068
34 O2 Ryd(3p) 0.001601716 - 0.831115812
35 O2 Ryd(4p) 0.000740137 - 0.935395130
36 O2 Ryd(5p) 0.000023816 - 4.926288468
37 O2 Val(2p) 1.524447898 - -0.351503200
38 O2 Ryd(3p) 0.003226756 - 0.921927700
39 O2 Ryd(4p) 0.000748129 - 0.969344046
40 O2 Ryd(5p) 0.000148093 - 5.131801731
41 O2 Val(2p) 1.779509877 - -0.340951057
42 O2 Ryd(3p) 0.002482768 - 0.564153189
43 O2 Ryd(4p) 0.000327836 - 0.778001702
44 O2 Ryd(5p) 0.000006801 - 4.898147946
45 O2 Ryd(3d) 0.001134051 - 2.406421753
46 O2 Ryd(4d) 0.000052509 - 7.200944275
47 O2 Ryd(3d) 0.000516967 - 2.042264712
48 O2 Ryd(4d) 0.000007260 - 6.832243952
49 O2 Ryd(3d) 0.001553536 - 1.973029044
50 O2 Ryd(4d) 0.000054803 - 6.790897446
51 O2 Ryd(3d) 0.001438400 - 2.700400945
52 O2 Ryd(4d) 0.000075059 - 7.364756356
53 O2 Ryd(3d) 0.000668703 - 2.354708795
54 O2 Ryd(4d) 0.000012783 - 6.937435361
55 C3 Cor(1S) 1.999217920 - -10.213660116
56 C3 Val(2S) 0.750391941 - -0.133090949
57 C3 Ryd(3S) 0.003147203 - 1.287206847
58 C3 Ryd(4S) 0.000134273 - 2.841768057
59 C3 Ryd(5S) 0.000044471 - 20.014583536
60 C3 Val(2p) 0.929347594 - -0.073093056
61 C3 Ryd(4p) 0.009276638 - 1.511396565
62 C3 Ryd(3p) 0.000245152 - 0.827417155
63 C3 Ryd(5p) 0.000169411 - 1.574119586
64 C3 Val(2p) 0.743146787 - -0.030772465
65 C3 Ryd(4p) 0.011140529 - 1.282236470
66 C3 Ryd(3p) 0.000107102 - 0.943629464
67 C3 Ryd(5p) 0.000260563 - 1.738042104
68 C3 Val(2p) 0.792500817 - -0.148149938
69 C3 Ryd(3p) 0.000850026 - 0.879593383
70 C3 Ryd(4p) 0.000579599 - 0.898380611
71 C3 Ryd(5p) 0.000150645 - 1.772427074
72 C3 Ryd(3d) 0.001742565 - 3.227548223
73 C3 Ryd(4d) 0.000177755 - 3.396178304
74 C3 Ryd(3d) 0.001080113 - 2.362373856
75 C3 Ryd(4d) 0.000064353 - 2.536567178
76 C3 Ryd(3d) 0.002613622 - 2.393814096
77 C3 Ryd(4d) 0.000250260 - 2.401575665
78 C3 Ryd(3d) 0.003588057 - 3.138372477
79 C3 Ryd(4d) 0.000155880 - 3.228742561
80 C3 Ryd(3d) 0.000419005 - 2.514836012
81 C3 Ryd(4d) 0.000129400 - 2.954524664
82 C4 Cor(1S) 1.998549798 - -10.057353944
83 C4 Val(2S) 0.920856057 - -0.115459666
84 C4 Ryd(3S) 0.004579674 - 0.933648135
85 C4 Ryd(4S) 0.000053320 - 1.524499378
86 C4 Ryd(5S) 0.000007217 - 21.773256056
87 C4 Val(2p) 1.117885208 - -0.031084507
88 C4 Ryd(4p) 0.002939029 - 1.432580417
89 C4 Ryd(3p) 0.000288585 - 1.261911348
90 C4 Ryd(5p) 0.000249354 - 2.644139904
91 C4 Val(2p) 1.018514220 - -0.096958126
92 C4 Ryd(3p) 0.003541401 - 0.800228640
93 C4 Ryd(4p) 0.000166906 - 0.904155275
94 C4 Ryd(5p) 0.000042688 - 2.353039942
95 C4 Val(2p) 1.034124382 - -0.111355720
96 C4 Ryd(3p) 0.000204592 - 0.643627452
97 C4 Ryd(4p) 0.000065460 - 0.868081918
98 C4 Ryd(5p) 0.000020480 - 2.132916771
99 C4 Ryd(3d) 0.000761268 - 2.884595160
100 C4 Ryd(4d) 0.000130936 - 2.917971574
101 C4 Ryd(4d) 0.000562175 - 2.497616799
102 C4 Ryd(3d) 0.000061233 - 2.494547942
103 C4 Ryd(4d) 0.000093568 - 2.527830186
104 C4 Ryd(3d) 0.000207661 - 1.664812137
105 C4 Ryd(4d) 0.000671383 - 3.120989143
106 C4 Ryd(3d) 0.000118277 - 2.917065197
107 C4 Ryd(4d) 0.000142275 - 2.775519404
108 C4 Ryd(3d) 0.000095335 - 2.142535495
109 C5 Cor(1S) 1.998580180 - -10.052520210
110 C5 Val(2S) 1.009530870 - -0.177546545
111 C5 Ryd(4S) 0.003407817 - 0.960583776
112 C5 Ryd(3S) 0.000019078 - 0.502941361
113 C5 Ryd(5S) 0.000006397 - 22.478520736
114 C5 Val(2p) 1.188587217 - -0.007794152
115 C5 Ryd(4p) 0.000672237 - 1.629386088
116 C5 Ryd(3p) 0.000259253 - 0.453427354
117 C5 Ryd(5p) 0.000227345 - 2.544080418
118 C5 Val(2p) 1.018309140 - -0.103349380
119 C5 Ryd(4p) 0.000117122 - 0.971085714
120 C5 Ryd(3p) 0.000095886 - 0.388648242
121 C5 Ryd(5p) 0.000050570 - 2.252321064
122 C5 Val(2p) 0.916378115 - -0.113457490
123 C5 Ryd(4p) 0.000122487 - 0.887551123
124 C5 Ryd(3p) 0.000058018 - 0.396309747
125 C5 Ryd(5p) 0.000012063 - 2.188763160
126 C5 Ryd(4d) 0.000663534 - 3.017685543
127 C5 Ryd(3d) 0.000087894 - 2.281887536
128 C5 Ryd(4d) 0.000618067 - 2.718609672
129 C5 Ryd(3d) 0.000021884 - 1.995373074
130 C5 Ryd(4d) 0.000071011 - 2.678742866
131 C5 Ryd(3d) 0.000007748 - 1.398511537
132 C5 Ryd(4d) 0.000645237 - 3.268553034
133 C5 Ryd(3d) 0.000102263 - 2.365501641
134 C5 Ryd(4d) 0.000171887 - 2.967797192
135 C5 Ryd(3d) 0.000034734 - 1.710807819
136 H6 Val(1S) 0.767617731 - 0.029155511
137 H6 Ryd(3S) 0.000738941 - 1.617494830
138 H6 Ryd(2S) 0.000282472 - 0.829806632
139 H6 Ryd(2p) 0.000537415 - 2.756589168
140 H6 Ryd(2p) 0.000186838 - 1.835887650
141 H6 Ryd(2p) 0.000126306 - 1.708364275
142 O7 Cor(1S) 1.999746227 - -18.861531629
143 O7 Val(2S) 1.702763152 - -0.904268117
144 O7 Ryd(4S) 0.000692529 - 1.820026356
145 O7 Ryd(3S) 0.000128075 - 1.163534803
146 O7 Ryd(5S) 0.000000263 - 49.589453855
147 O7 Val(2p) 1.671521969 - -0.296902955
148 O7 Ryd(3p) 0.001181399 - 0.688057030
149 O7 Ryd(4p) 0.000115161 - 1.737269254
150 O7 Ryd(5p) 0.000072793 - 4.753211889
151 O7 Val(2p) 1.719809936 - -0.293666874
152 O7 Ryd(3p) 0.001371832 - 0.717944636
153 O7 Ryd(4p) 0.000123971 - 1.653797693
154 O7 Ryd(5p) 0.000069856 - 4.734067566
155 O7 Val(2p) 1.443339869 - -0.266735163
156 O7 Ryd(3p) 0.001456390 - 0.580675896
157 O7 Ryd(4p) 0.000068709 - 1.391126581
158 O7 Ryd(5p) 0.000017998 - 4.437005616
159 O7 Ryd(3d) 0.006811013 - 2.023615854
160 O7 Ryd(4d) 0.000037007 - 6.986444041
161 O7 Ryd(3d) 0.003457993 - 1.522699765
162 O7 Ryd(4d) 0.000041245 - 6.802905430
163 O7 Ryd(3d) 0.002729689 - 1.520034047
164 O7 Ryd(4d) 0.000025053 - 6.789853216
165 O7 Ryd(3d) 0.006792173 - 1.812434353
166 O7 Ryd(4d) 0.000109206 - 6.974472805
167 O7 Ryd(3d) 0.002275417 - 1.714200854
168 O7 Ryd(4d) 0.000011783 - 6.858972362
169 C8 Cor(1S) 1.999359684 - -10.037481204
170 C8 Val(2S) 1.095639612 - -0.273614733
171 C8 Ryd(3S) 0.001053220 - 0.797699970
172 C8 Ryd(4S) 0.000205403 - 0.802923590
173 C8 Ryd(5S) 0.000000644 - 23.188695508
174 C8 Val(2p) 1.208767167 - -0.108021610
175 C8 Ryd(4p) 0.001867645 - 0.606932009
176 C8 Ryd(3p) 0.000086671 - 0.300906699
177 C8 Ryd(5p) 0.000010038 - 3.110164160
178 C8 Val(2p) 1.061351960 - -0.108293732
179 C8 Ryd(4p) 0.001112010 - 0.578874864
180 C8 Ryd(3p) 0.000254117 - 0.301139689
181 C8 Ryd(5p) 0.000135193 - 3.005653452
182 C8 Val(2p) 1.214757572 - -0.108286683
183 C8 Ryd(4p) 0.000832992 - 0.549892917
184 C8 Ryd(3p) 0.000069428 - 0.256497230
185 C8 Ryd(5p) 0.000022329 - 3.094223949
186 C8 Ryd(3d) 0.000332503 - 1.709164074
187 C8 Ryd(4d) 0.000071061 - 2.755380674
188 C8 Ryd(3d) 0.001231451 - 1.779383827
189 C8 Ryd(4d) 0.000013401 - 2.845306489
190 C8 Ryd(3d) 0.000440773 - 1.696201573
191 C8 Ryd(4d) 0.000076045 - 2.723909206
192 C8 Ryd(3d) 0.001498023 - 1.982930851
193 C8 Ryd(4d) 0.000041983 - 2.989109644
194 C8 Ryd(3d) 0.001369480 - 1.843815422
195 C8 Ryd(4d) 0.000030728 - 2.893674533
196 H9 Val(1S) 0.790201010 - 0.016115628
197 H9 Ryd(2S) 0.000490258 - 0.689210501
198 H9 Ryd(3S) 0.000097549 - 2.047927086
199 H9 Ryd(2p) 0.000220666 - 2.686912727
200 H9 Ryd(2p) 0.000166160 - 2.161576054
201 H9 Ryd(2p) 0.000100686 - 1.925269989
202 H10 Val(1S) 0.791873542 - 0.023904012
203 H10 Ryd(2S) 0.000919881 - 0.904068708
204 H10 Ryd(3S) 0.000157991 - 1.850821031
205 H10 Ryd(2p) 0.000142375 - 2.130651294
206 H10 Ryd(2p) 0.000145001 - 2.168885748
207 H10 Ryd(2p) 0.000201749 - 2.501754448
208 H11 Val(1S) 0.791873542 - 0.023904012
209 H11 Ryd(2S) 0.000919881 - 0.904068708
210 H11 Ryd(3S) 0.000157991 - 1.850821031
211 H11 Ryd(2p) 0.000142375 - 2.130651294
212 H11 Ryd(2p) 0.000145001 - 2.168885748
213 H11 Ryd(2p) 0.000201749 - 2.501754448
214 H12 Val(1S) 0.810131017 - 0.009542982
215 H12 Ryd(2S) 0.001200686 - 0.666736422
216 H12 Ryd(3S) 0.000184637 - 2.172594276
217 H12 Ryd(2p) 0.000113858 - 2.281828426
218 H12 Ryd(2p) 0.000195515 - 2.234297492
219 H12 Ryd(2p) 0.000225419 - 2.542666097
220 H13 Val(1S) 0.810131017 - 0.009542982
221 H13 Ryd(2S) 0.001200686 - 0.666736422
222 H13 Ryd(3S) 0.000184637 - 2.172594276
223 H13 Ryd(2p) 0.000113858 - 2.281828426
224 H13 Ryd(2p) 0.000195515 - 2.234297492
225 H13 Ryd(2p) 0.000225419 - 2.542666097

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(19.25%)p4.18(80.47%)d0.01(0.28%) 0.623443966 - -0.093072623
2 BD(1)O2(C1) 2s(28.02%)p2.57(71.93%)d0.00(0.05%) 1.397580767 - -0.491595562
3 BD(1)C1(C8) 1s(31.15%)p2.21(68.77%)d0.00(0.08%) 1.012950928 - -0.141399604
4 BD(1)C8(C1) 8s(28.99%)p2.45(70.90%)d0.00(0.12%) 0.984798958 - -0.129495034
5 BD(1)C1(H12) 1s(24.93%)p3.01(74.96%)d0.00(0.11%) 1.194482569 - -0.163787966
6 BD(1)H12(C1) 12s(99.97%)p0.00(0.03%) 0.810394020 - 0.011961055
7 BD(1)C1(H13) 1s(24.93%)p3.01(74.96%)d0.00(0.11%) 1.194482569 - -0.163787966
8 BD(1)H13(C1) 13s(99.97%)p0.00(0.03%) 0.810394020 - 0.011961055
9 BD(1)O2(C3) 2s(31.85%)p2.14(68.07%)d0.00(0.08%) 1.387156315 - -0.511392842
10 BD(1)C3(O2) 3s(28.72%)p2.47(71.07%)d0.01(0.21%) 0.707147117 - -0.068807849
11 BD(1)C3(C4) 3s(36.05%)p1.77(63.89%)d0.00(0.06%) 0.995706749 - -0.130608902
12 BD(1)C4(C3) 4s(45.76%)p1.18(54.21%)d0.00(0.04%) 1.048912486 - -0.176549881
13 BD(1)C3(O7) 3s(35.13%)p1.84(64.78%)d0.00(0.09%) 0.725010388 - -0.005897267
14 BD(1)O7(C3) 7s(40.30%)p1.47(59.16%)d0.01(0.54%) 1.292196092 - -0.495226452
15 BD(2)C3(O7) 3s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.792680934 - -0.147189292
16 BD(2)O7(C3) 7s(0.00%)p1.00(99.61%)d0.00(0.39%) 1.449237585 - -0.269570025
17 BD(1)C4(C5) 4s(54.22%)p0.84(45.72%)d0.00(0.05%) 1.008510876 - 0.044069891
18 BD(1)C5(C4) 5s(51.75%)p0.93(48.19%)d0.00(0.06%) 0.993542361 - 0.063716810
19 BD(2)C4(C5) 4s(0.02%)p99.99(99.92%)d2.77(0.06%) 1.003565360 - -0.100088400
20 BD(2)C5(C4) 5s(0.09%)p99.99(99.84%)d0.88(0.08%) 0.999725526 - -0.112540652
21 BD(3)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.034520897 - -0.109738555
22 BD(3)C5(C4) 5s(0.00%)p1.00(99.92%)d0.00(0.08%) 0.917133832 - -0.110337125
23 BD(1)C5(H6) 5s(48.17%)p1.08(51.80%)d0.00(0.02%) 1.226026206 - -0.226558042
24 BD(1)H6(C5) 6s(99.94%)p0.00(0.06%) 0.768119096 - 0.033651164
25 BD(1)C8(H9) 8s(23.23%)p3.30(76.67%)d0.00(0.10%) 1.194600030 - -0.149789747
26 BD(1)H9(C8) 9s(99.97%)p0.00(0.03%) 0.790429198 - 0.017385381
27 BD(1)C8(H10) 8s(23.92%)p3.18(75.99%)d0.00(0.10%) 1.203886899 - -0.151709469
28 BD(1)H10(C8) 10s(99.97%)p0.00(0.03%) 0.792083410 - 0.025731456
29 BD(1)C8(H11) 8s(23.92%)p3.18(75.99%)d0.00(0.10%) 1.203886899 - -0.151709469
30 BD(1)H11(C8) 11s(99.97%)p0.00(0.03%) 0.792083410 - 0.025731456
31 CR(1)C1 s(100.00%) 1.999209884 - -10.115561450
32 CR(1)O2 s(100.00%) 1.999720384 - -18.983410452
33 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999217110 - -10.213929664
34 CR(1)C4 s(100.00%) 1.998547513 - -10.057560295
35 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998592906 - -10.053308669
36 CR(1)O7 s(100.00%)p0.00(0.00%) 1.999744599 - -18.862874189
37 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999357005 - -10.037330063
38 LP(1)O2 s(40.15%)p1.49(59.80%)d0.00(0.05%) 1.965089067 - -0.593392889
39 LP(2)O2 s(0.00%)p1.00(99.90%)d0.00(0.10%) 1.781513478 - -0.341735055
40 LP(1)O7 s(59.59%)p0.68(40.32%)d0.00(0.09%) 1.981052841 - -0.717261117
41 LP(2)O7 s(0.07%)p99.99(99.58%)d5.01(0.35%) 1.837184496 - -0.280442379
42 RY*(1)C1 s(30.46%)p1.92(58.59%)d0.36(10.95%) 0.003626490 - 1.048699647
43 RY*(2)C1 s(17.14%)p3.65(62.50%)d1.19(20.36%) 0.002249017 - 1.053742170
44 RY*(3)C1 s(0.00%)p1.00(71.52%)d0.40(28.48%) 0.001742902 - 1.083132046
45 RY*(4)C1 s(2.30%)p15.89(36.54%)d26.59(61.16%) 0.000977707 - 1.654420500
46 RY*(5)C1 s(7.61%)p6.63(50.41%)d5.52(41.98%) 0.000898209 - 0.948529106
47 RY*(6)C1 s(0.00%)p1.00(32.07%)d2.12(67.93%) 0.000763410 - 1.379520987
48 RY*(7)C1 s(36.26%)p1.24(44.85%)d0.52(18.89%) 0.000316021 - 2.083457292
49 RY*(8)C1 s(36.07%)p0.68(24.66%)d1.09(39.27%) 0.000168452 - 1.385790986
50 RY*(9)C1 s(0.00%)p1.00(40.43%)d1.47(59.57%) 0.000154841 - 1.017154404
51 RY*(10)C1 s(18.46%)p3.45(63.70%)d0.97(17.83%) 0.000090024 - 0.777905034
52 RY*(11)C1 s(3.75%)p7.75(29.07%)d17.92(67.18%) 0.000052405 - 1.534404089
53 RY*(12)C1 s(0.00%)p1.00(17.10%)d4.85(82.90%) 0.000026630 - 2.328262848
54 RY*(13)C1 s(99.30%)p0.00(0.41%)d0.00(0.29%) 0.000000729 - 22.696339600
55 RY*(14)C1 s(38.51%)p1.30(49.88%)d0.30(11.61%) 0.000006083 - 1.803005749
56 RY*(15)C1 s(7.73%)p9.77(75.49%)d2.17(16.78%) 0.000008062 - 0.780446282
57 RY*(16)C1 s(0.00%)p1.00(32.51%)d2.08(67.49%) 0.000000000 - 2.731606153
58 RY*(17)C1 s(0.78%)p99.99(93.77%)d7.04(5.46%) 0.000004319 - 2.855219569
59 RY*(18)C1 s(0.00%)p1.00(8.01%)d11.48(91.99%) -0.000000000 - 1.591415250
60 RY*(19)C1 s(0.00%)p1.00(98.48%)d0.02(1.52%) -0.000000000 - 2.789126084
61 RY*(20)C1 s(0.23%)p10.25(2.35%)d99.99(97.42%) 0.000003988 - 3.386940610
62 RY*(21)C1 s(0.59%)p13.57(7.97%)d99.99(91.45%) 0.000001318 - 2.371660143
63 RY*(22)C1 s(0.56%)p0.96(0.54%)d99.99(98.90%) 0.000001232 - 3.442339198
64 RY*(1)O2 s(41.69%)p1.30(54.03%)d0.10(4.28%) 0.005074755 - 0.815914927
65 RY*(2)O2 s(0.00%)p1.00(95.57%)d0.05(4.43%) 0.002700181 - 0.837603383
66 RY*(3)O2 s(6.85%)p13.10(89.74%)d0.50(3.41%) 0.001298825 - 1.014715695
67 RY*(4)O2 s(32.25%)p1.97(63.64%)d0.13(4.11%) 0.000778923 - 1.258555502
68 RY*(5)O2 s(23.24%)p2.79(64.87%)d0.51(11.89%) 0.000553367 - 1.371407376
69 RY*(6)O2 s(3.75%)p22.36(83.84%)d3.31(12.41%) 0.000457803 - 1.382724042
70 RY*(7)O2 s(0.00%)p1.00(17.88%)d4.59(82.12%) 0.000204027 - 2.231562388
71 RY*(8)O2 s(13.65%)p3.38(46.10%)d2.95(40.25%) 0.000147743 - 3.035320739
72 RY*(9)O2 s(16.06%)p1.01(16.21%)d4.22(67.73%) 0.000100076 - 2.775933175
73 RY*(10)O2 s(0.00%)p1.00(14.97%)d5.68(85.03%) 0.000022789 - 2.695815676
74 RY*(11)O2 s(9.77%)p2.35(22.95%)d6.89(67.28%) 0.000025847 - 2.241344467
75 RY*(12)O2 s(0.00%)p1.00(64.46%)d0.55(35.54%) 0.000014186 - 1.417816919
76 RY*(13)O2 s(3.83%)p5.18(19.81%)d19.96(76.36%) 0.000007404 - 2.575739824
77 RY*(14)O2 s(0.20%)p14.48(2.89%)d99.99(96.91%) 0.000005996 - 6.996950498
78 RY*(15)O2 s(47.75%)p0.93(44.45%)d0.16(7.80%) 0.000003050 - 2.859863545
79 RY*(16)O2 s(0.00%)p1.00(8.60%)d10.63(91.40%) -0.000000000 - 5.699136471
80 RY*(17)O2 s(99.71%)p0.00(0.04%)d0.00(0.25%) 0.000000060 - 49.545198151
81 RY*(18)O2 s(0.00%)p1.00(0.08%)d99.99(99.92%) 0.000005187 - 6.110830003
82 RY*(19)O2 s(0.34%)p99.99(89.45%)d30.21(10.21%) 0.000002890 - 4.703435183
83 RY*(20)O2 s(0.82%)p2.18(1.78%)d99.99(97.41%) 0.000001136 - 7.121346652
84 RY*(21)O2 s(0.00%)p1.00(98.55%)d0.01(1.45%) 0.000000000 - 4.886757148
85 RY*(22)O2 s(0.09%)p4.80(0.41%)d99.99(99.51%) 0.000000551 - 6.915904518
86 RY*(1)C3 s(6.10%)p15.24(93.01%)d0.15(0.89%) 0.015384490 - 1.217175095
87 RY*(2)C3 s(3.31%)p10.24(33.86%)d19.01(62.83%) 0.004563416 - 2.355964140
88 RY*(3)C3 s(0.00%)p1.00(7.88%)d11.70(92.12%) 0.003871295 - 1.962317667
89 RY*(4)C3 s(19.23%)p1.58(30.45%)d2.62(50.32%) 0.002943485 - 2.260520450
90 RY*(5)C3 s(65.91%)p0.41(26.94%)d0.11(7.15%) 0.001535042 - 1.976628336
91 RY*(6)C3 s(0.00%)p1.00(28.93%)d2.46(71.07%) 0.001281526 - 1.465299587
92 RY*(7)C3 s(2.89%)p10.31(29.74%)d23.34(67.37%) 0.000935740 - 2.253118872
93 RY*(8)C3 s(36.56%)p1.30(47.51%)d0.44(15.93%) 0.000224632 - 4.543164631
94 RY*(9)C3 s(0.00%)p1.00(76.26%)d0.31(23.74%) 0.000228544 - 0.697282857
95 RY*(10)C3 s(19.71%)p2.91(57.38%)d1.16(22.91%) 0.000080355 - 2.564725401
96 RY*(11)C3 s(0.00%)p1.00(65.51%)d0.53(34.49%) 0.000027135 - 1.298206318
97 RY*(12)C3 s(31.87%)p1.09(34.64%)d1.05(33.49%) 0.000026676 - 8.631258013
98 RY*(13)C3 s(30.06%)p1.61(48.51%)d0.71(21.43%) 0.000031493 - 2.882376070
99 RY*(14)C3 s(4.53%)p3.01(13.63%)d18.09(81.85%) 0.000004451 - 3.683858254
100 RY*(15)C3 s(33.06%)p1.72(56.72%)d0.31(10.22%) 0.000006776 - 7.750046387
101 RY*(16)C3 s(22.86%)p2.78(63.55%)d0.59(13.58%) 0.000011540 - 1.351797624
102 RY*(17)C3 s(0.00%)p1.00(95.71%)d0.04(4.29%) 0.000000000 - 2.550457624
103 RY*(18)C3 s(0.00%)p1.00(15.85%)d5.31(84.15%) 0.000000000 - 2.564824094
104 RY*(19)C3 s(0.00%)p1.00(10.02%)d8.98(89.98%) 0.000000000 - 2.705383071
105 RY*(20)C3 s(3.75%)p4.36(16.32%)d21.34(79.94%) 0.000002921 - 2.654138183
106 RY*(21)C3 s(7.89%)p3.97(31.32%)d7.70(60.79%) 0.000006214 - 2.892390020
107 RY*(22)C3 s(12.38%)p1.35(16.67%)d5.73(70.95%) 0.000003653 - 3.432067643
108 RY*(1)C4 s(41.64%)p1.38(57.57%)d0.02(0.79%) 0.003777084 - 0.948184257
109 RY*(2)C4 s(35.64%)p1.77(63.23%)d0.03(1.13%) 0.003377334 - 1.001989408
110 RY*(3)C4 s(14.63%)p5.47(79.94%)d0.37(5.44%) 0.002247799 - 1.389365928
111 RY*(4)C4 s(0.00%)p1.00(36.73%)d1.72(63.27%) 0.000578559 - 1.135906423
112 RY*(5)C4 s(1.12%)p40.81(45.73%)d47.44(53.15%) 0.000305351 - 1.949130182
113 RY*(6)C4 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000218121 - 1.693504918
114 RY*(7)C4 s(14.24%)p2.75(39.16%)d3.27(46.61%) 0.000227905 - 2.180041708
115 RY*(8)C4 s(22.80%)p1.37(31.16%)d2.02(46.04%) 0.000063003 - 2.033312552
116 RY*(9)C4 s(1.28%)p75.34(96.67%)d1.60(2.05%) 0.000007591 - 2.458850343
117 RY*(10)C4 s(0.00%)p1.00(35.12%)d1.85(64.88%) 0.000002512 - 1.874822830
118 RY*(11)C4 s(0.00%)p1.00(99.07%)d0.01(0.93%) 0.000003828 - 0.900329937
119 RY*(12)C4 s(0.00%)p1.00(99.91%)d0.00(0.09%) 0.000007247 - 2.149281957
120 RY*(13)C4 s(39.32%)p1.29(50.54%)d0.26(10.14%) 0.000006300 - 1.787626117
121 RY*(14)C4 s(1.94%)p3.29(6.40%)d47.17(91.66%) 0.000006611 - 3.177796658
122 RY*(15)C4 s(25.44%)p1.56(39.72%)d1.37(34.84%) 0.000011472 - 1.911262975
123 RY*(16)C4 s(0.00%)p1.00(9.46%)d9.58(90.54%) 0.000006879 - 2.386564365
124 RY*(17)C4 s(99.36%)p0.00(0.42%)d0.00(0.22%) 0.000003649 - 21.881856320
125 RY*(18)C4 s(0.00%)p1.00(19.71%)d4.07(80.29%) 0.000001509 - 2.687405610
126 RY*(19)C4 s(0.29%)p99.99(75.65%)d82.08(24.05%) 0.000008127 - 1.468112902
127 RY*(20)C4 s(0.33%)p13.75(4.55%)d99.99(95.12%) 0.000007770 - 3.126518815
128 RY*(21)C4 s(1.21%)p3.14(3.80%)d78.50(94.99%) 0.000002466 - 2.697254930
129 RY*(22)C4 s(0.76%)p7.44(5.63%)d99.99(93.61%) 0.000004236 - 2.364104414
130 RY*(1)C5 s(81.29%)p0.22(17.75%)d0.01(0.95%) 0.003023091 - 1.657368842
131 RY*(2)C5 s(7.24%)p11.82(85.60%)d0.99(7.16%) 0.000397425 - 0.846129243
132 RY*(3)C5 s(0.32%)p99.99(75.74%)d74.20(23.93%) 0.000147475 - 0.958655003
133 RY*(4)C5 s(0.00%)p1.00(86.72%)d0.15(13.28%) 0.000146670 - 0.721681487
134 RY*(5)C5 s(4.58%)p8.67(39.69%)d12.18(55.73%) 0.000055895 - 1.770929977
135 RY*(6)C5 s(17.37%)p2.72(47.30%)d2.03(35.33%) 0.000024961 - 2.548652998
136 RY*(7)C5 s(7.64%)p10.39(79.37%)d1.70(12.99%) 0.000020705 - 0.813727906
137 RY*(8)C5 s(5.17%)p17.70(91.47%)d0.65(3.36%) 0.000003592 - 1.229103401
138 RY*(9)C5 s(1.88%)p50.88(95.85%)d1.20(2.26%) 0.000000672 - 2.763536684
139 RY*(10)C5 s(89.90%)p0.11(9.75%)d0.00(0.34%) 0.000002005 - 20.052141663
140 RY*(11)C5 s(0.00%)p1.00(99.81%)d0.00(0.19%) 0.000004527 - 0.411455806
141 RY*(12)C5 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000108 - 2.543871215
142 RY*(13)C5 s(1.07%)p3.85(4.12%)d88.72(94.82%) 0.000000443 - 3.147132842
143 RY*(14)C5 s(77.39%)p0.26(19.75%)d0.04(2.86%) 0.000001808 - 0.935976169
144 RY*(15)C5 s(0.00%)p1.00(0.08%)d99.99(99.92%) 0.000000058 - 2.722175218
145 RY*(16)C5 s(0.00%)p1.00(11.08%)d8.02(88.92%) 0.000001288 - 1.825456915
146 RY*(17)C5 s(0.00%)p1.00(0.01%)d99.99(99.99%) 0.000000077 - 2.680730057
147 RY*(18)C5 s(0.00%)p1.00(2.37%)d41.13(97.63%) 0.000002836 - 1.355370116
148 RY*(19)C5 s(2.95%)p2.07(6.09%)d30.86(90.96%) 0.000000276 - 3.620959609
149 RY*(20)C5 s(1.20%)p16.43(19.79%)d65.59(79.00%) 0.000000968 - 2.540824047
150 RY*(21)C5 s(1.69%)p2.11(3.57%)d56.07(94.74%) 0.000000290 - 3.165513923
151 RY*(22)C5 s(0.29%)p14.74(4.31%)d99.99(95.40%) 0.000002057 - 1.730055479
152 RY*(1)H6 s(96.03%)p0.04(3.97%) 0.000774564 - 1.737724016
153 RY*(2)H6 s(99.78%)p0.00(0.22%) 0.000283174 - 0.824357425
154 RY*(3)H6 s(0.20%)p99.99(99.80%) 0.000149410 - 1.721857425
155 RY*(4)H6 s(0.00%)p1.00(100.00%) 0.000126306 - 1.708364275
156 RY*(5)H6 s(4.05%)p23.69(95.95%) 0.000037153 - 2.751343762
157 RY*(1)O7 s(6.76%)p12.60(85.12%)d1.20(8.12%) 0.002063333 - 1.293967788
158 RY*(2)O7 s(0.00%)p1.00(92.59%)d0.08(7.41%) 0.001675888 - 0.739775189
159 RY*(3)O7 s(45.98%)p0.82(37.49%)d0.36(16.53%) 0.000714777 - 2.295870332
160 RY*(4)O7 s(5.71%)p3.03(17.32%)d13.48(76.97%) 0.000297486 - 1.866991715
161 RY*(5)O7 s(0.00%)p1.00(3.70%)d25.99(96.30%) 0.000197084 - 1.687466267
162 RY*(6)O7 s(9.42%)p2.04(19.23%)d7.58(71.35%) 0.000148478 - 2.058021627
163 RY*(7)O7 s(7.85%)p11.32(88.87%)d0.42(3.27%) 0.000096273 - 1.288843510
164 RY*(8)O7 s(25.64%)p2.40(61.60%)d0.50(12.76%) 0.000066415 - 2.143059476
165 RY*(9)O7 s(0.00%)p1.00(87.57%)d0.14(12.43%) 0.000026095 - 1.306417662
166 RY*(10)O7 s(11.15%)p7.44(82.98%)d0.53(5.86%) 0.000026513 - 1.454313999
167 RY*(11)O7 s(36.35%)p0.92(33.34%)d0.83(30.31%) 0.000028672 - 2.363957380
168 RY*(12)O7 s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.000000056 - 4.949032396
169 RY*(13)O7 s(99.74%)p0.00(0.22%)d0.00(0.04%) 0.000000028 - 49.496268637
170 RY*(14)O7 s(0.06%)p11.01(0.63%)d99.99(99.31%) 0.000000312 - 6.883389646
171 RY*(15)O7 s(29.21%)p2.08(60.67%)d0.35(10.12%) 0.000003190 - 3.190550322
172 RY*(16)O7 s(0.00%)p1.00(4.16%)d23.02(95.84%) 0.000000017 - 6.365691131
173 RY*(17)O7 s(0.00%)p1.00(7.72%)d11.95(92.28%) 0.000000128 - 1.494090729
174 RY*(18)O7 s(0.00%)p1.00(4.67%)d20.43(95.33%) 0.000000093 - 6.504662038
175 RY*(19)O7 s(8.46%)p8.91(75.38%)d1.91(16.16%) 0.000003137 - 4.044409668
176 RY*(20)O7 s(4.67%)p1.82(8.49%)d18.61(86.85%) 0.000002036 - 5.816968958
177 RY*(21)O7 s(8.46%)p3.35(28.37%)d7.46(63.17%) 0.000004895 - 2.332551059
178 RY*(22)O7 s(0.58%)p2.11(1.23%)d99.99(98.19%) 0.000000187 - 6.697773795
179 RY*(1)C8 s(9.73%)p8.97(87.23%)d0.31(3.05%) 0.002250410 - 0.791254265
180 RY*(2)C8 s(0.00%)p1.00(80.99%)d0.23(19.01%) 0.000808604 - 0.942620128
181 RY*(3)C8 s(31.44%)p2.10(65.99%)d0.08(2.57%) 0.000475895 - 1.589240680
182 RY*(4)C8 s(45.23%)p1.03(46.52%)d0.18(8.25%) 0.000222751 - 0.778817961
183 RY*(5)C8 s(13.52%)p1.72(23.27%)d4.68(63.21%) 0.000125193 - 1.221955356
184 RY*(6)C8 s(0.00%)p1.00(32.85%)d2.04(67.15%) 0.000103249 - 1.009405506
185 RY*(7)C8 s(6.58%)p5.10(33.59%)d9.09(59.83%) 0.000043396 - 1.259063214
186 RY*(8)C8 s(0.00%)p1.00(35.15%)d1.85(64.85%) 0.000030474 - 1.252807656
187 RY*(9)C8 s(10.85%)p7.70(83.58%)d0.51(5.57%) 0.000002380 - 1.726405405
188 RY*(10)C8 s(99.78%)p0.00(0.13%)d0.00(0.09%) 0.000000218 - 23.179690999
189 RY*(11)C8 s(0.00%)p1.00(45.24%)d1.21(54.76%) 0.000000085 - 1.538197218
190 RY*(12)C8 s(0.00%)p1.00(88.79%)d0.13(11.21%) 0.000000001 - 3.100288349
191 RY*(13)C8 s(0.28%)p99.99(36.48%)d99.99(63.24%) 0.000007233 - 1.282044033
192 RY*(14)C8 s(0.35%)p14.94(5.22%)d99.99(94.43%) 0.000003684 - 2.452693912
193 RY*(15)C8 s(0.00%)p1.00(0.99%)d99.99(99.01%) 0.000000237 - 3.186242073
194 RY*(16)C8 s(0.11%)p99.99(99.09%)d7.41(0.80%) 0.000004928 - 3.106061229
195 RY*(17)C8 s(0.00%)p1.00(16.12%)d5.20(83.88%) 0.000003405 - 1.913863693
196 RY*(18)C8 s(61.31%)p0.39(24.11%)d0.24(14.58%) 0.000007380 - 1.161799914
197 RY*(19)C8 s(12.08%)p7.24(87.41%)d0.04(0.51%) 0.000004892 - 0.275698261
198 RY*(20)C8 s(4.99%)p0.66(3.30%)d18.38(91.71%) 0.000001206 - 3.272169665
199 RY*(21)C8 s(3.34%)p0.56(1.88%)d28.34(94.77%) 0.000003587 - 1.901949697
200 RY*(22)C8 s(0.36%)p7.10(2.52%)d99.99(97.12%) 0.000002134 - 2.854546932
201 RY*(1)H9 s(92.00%)p0.09(8.00%) 0.000529640 - 0.897548275
202 RY*(2)H9 s(45.85%)p1.18(54.15%) 0.000147411 - 1.931721687
203 RY*(3)H9 s(0.00%)p1.00(100.00%) 0.000100686 - 1.925269989
204 RY*(4)H9 s(54.78%)p0.83(45.22%) 0.000058769 - 2.070258778
205 RY*(5)H9 s(7.40%)p12.52(92.60%) 0.000010625 - 2.684827876
206 RY*(1)H10 s(97.80%)p0.02(2.20%) 0.000940403 - 0.946326625
207 RY*(2)H10 s(74.18%)p0.35(25.82%) 0.000188937 - 1.932033512
208 RY*(3)H10 s(0.83%)p99.99(99.17%) 0.000113192 - 2.008841221
209 RY*(4)H10 s(21.69%)p3.61(78.31%) 0.000075125 - 2.062034895
210 RY*(5)H10 s(5.53%)p17.09(94.47%) 0.000039472 - 2.605117533
211 RY*(1)H11 s(97.80%)p0.02(2.20%) 0.000940403 - 0.946326625
212 RY*(2)H11 s(74.18%)p0.35(25.82%) 0.000188937 - 1.932033512
213 RY*(3)H11 s(0.83%)p99.99(99.17%) 0.000113192 - 2.008841221
214 RY*(4)H11 s(21.69%)p3.61(78.31%) 0.000075125 - 2.062034895
215 RY*(5)H11 s(5.53%)p17.09(94.47%) 0.000039472 - 2.605117533
216 RY*(1)H12 s(96.77%)p0.03(3.23%) 0.001246130 - 0.722611078
217 RY*(2)H12 s(64.45%)p0.55(35.55%) 0.000249865 - 2.064118680
218 RY*(3)H12 s(23.14%)p3.32(76.86%) 0.000091647 - 2.274926816
219 RY*(4)H12 s(13.63%)p6.34(86.37%) 0.000033936 - 2.590173770
220 RY*(5)H12 s(2.05%)p47.82(97.95%) 0.000035534 - 2.243874296
221 RY*(1)H13 s(96.77%)p0.03(3.23%) 0.001246130 - 0.722611078
222 RY*(2)H13 s(64.45%)p0.55(35.55%) 0.000249865 - 2.064118680
223 RY*(3)H13 s(23.14%)p3.32(76.86%) 0.000091647 - 2.274926816
224 RY*(4)H13 s(13.63%)p6.34(86.37%) 0.000033936 - 2.590173770
225 RY*(5)H13 s(2.05%)p47.82(97.95%) 0.000035534 - 2.243874296

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 1, 2 1.986996898 - -0.818689249
2 BD(1)C1-C8 3, 4 1.990816821 - -0.647408153
3 BD(1)C1-H12 5, 6 1.984695051 - -0.529250992
4 BD(1)C1-H13 7, 8 1.984695052 - -0.529250992
5 BD(1)O2-C3 9, 10 1.991645171 - -0.938644494
6 BD(1)C3-C4 11, 12 1.978887332 - -0.735965905
7 BD(1)C3-O7 13, 14 1.994505000 - -1.102404585
8 BD(2)C3-O7 15, 16 1.980289053 - -0.403227212
9 BD(1)C4-C5 17, 18 1.988316024 - -0.889890903
10 BD(2)C4-C5 19, 20 1.982114780 - -0.312605070
11 BD(3)C4-C5 21, 22 1.928750973 - -0.312253199
12 BD(1)C5-H6 23, 24 1.988855293 - -0.617074407
13 BD(1)C8-H9 25, 26 1.980911565 - -0.514551527
14 BD(1)C8-H10 27, 28 1.987811603 - -0.513583258
15 BD(1)C8-H11 29, 30 1.987811604 - -0.513583258
16 CR(1)C1 31 1.999209884 - -10.115561450
17 CR(1)O2 32 1.999720384 - -18.983410452
18 CR(1)C3 33 1.999217110 - -10.213929664
19 CR(1)C4 34 1.998547513 - -10.057560295
20 CR(1)C5 35 1.998592906 - -10.053308669
21 CR(1)O7 36 1.999744599 - -18.862874189
22 CR(1)C8 37 1.999357005 - -10.037330063
23 LP(1)O2 38 1.965089067 - -0.593392889
24 LP(2)O2 39 1.781513478 - -0.341735055
25 LP(1)O7 40 1.981052840 - -0.717261117
26 LP(2)O7 41 1.837184496 - -0.280442379
27 RY*(1)C1 42 0.003626490 - 1.048699647
28 RY*(2)C1 43 0.002249017 - 1.053742170
29 RY*(3)C1 44 0.001742902 - 1.083132046
30 RY*(4)C1 45 0.000977707 - 1.654420500
31 RY*(5)C1 46 0.000898209 - 0.948529106
32 RY*(6)C1 47 0.000763410 - 1.379520987
33 RY*(7)C1 48 0.000316021 - 2.083457292
34 RY*(8)C1 49 0.000168452 - 1.385790986
35 RY*(9)C1 50 0.000154841 - 1.017154404
36 RY*(10)C1 51 0.000090024 - 0.777905034
37 RY*(11)C1 52 0.000052405 - 1.534404089
38 RY*(12)C1 53 0.000026630 - 2.328262848
39 RY*(13)C1 54 0.000000729 - 22.696339600
40 RY*(14)C1 55 0.000006083 - 1.803005749
41 RY*(15)C1 56 0.000008062 - 0.780446282
42 RY*(16)C1 57 -0.000000000 - 2.731606153
43 RY*(17)C1 58 0.000004319 - 2.855219569
44 RY*(18)C1 59 -0.000000000 - 1.591415250
45 RY*(19)C1 60 -0.000000000 - 2.789126084
46 RY*(20)C1 61 0.000003988 - 3.386940610
47 RY*(21)C1 62 0.000001318 - 2.371660143
48 RY*(22)C1 63 0.000001232 - 3.442339198
49 RY*(1)O2 64 0.005074755 - 0.815914927
50 RY*(2)O2 65 0.002700181 - 0.837603383
51 RY*(3)O2 66 0.001298825 - 1.014715695
52 RY*(4)O2 67 0.000778923 - 1.258555502
53 RY*(5)O2 68 0.000553367 - 1.371407376
54 RY*(6)O2 69 0.000457803 - 1.382724042
55 RY*(7)O2 70 0.000204027 - 2.231562388
56 RY*(8)O2 71 0.000147743 - 3.035320739
57 RY*(9)O2 72 0.000100076 - 2.775933175
58 RY*(10)O2 73 0.000022789 - 2.695815676
59 RY*(11)O2 74 0.000025847 - 2.241344467
60 RY*(12)O2 75 0.000014186 - 1.417816919
61 RY*(13)O2 76 0.000007404 - 2.575739824
62 RY*(14)O2 77 0.000005996 - 6.996950498
63 RY*(15)O2 78 0.000003050 - 2.859863545
64 RY*(16)O2 79 -0.000000000 - 5.699136471
65 RY*(17)O2 80 0.000000060 - 49.545198151
66 RY*(18)O2 81 0.000005187 - 6.110830003
67 RY*(19)O2 82 0.000002890 - 4.703435183
68 RY*(20)O2 83 0.000001136 - 7.121346652
69 RY*(21)O2 84 0.000000000 - 4.886757148
70 RY*(22)O2 85 0.000000551 - 6.915904518
71 RY*(1)C3 86 0.015384490 - 1.217175095
72 RY*(2)C3 87 0.004563416 - 2.355964140
73 RY*(3)C3 88 0.003871295 - 1.962317667
74 RY*(4)C3 89 0.002943485 - 2.260520450
75 RY*(5)C3 90 0.001535042 - 1.976628336
76 RY*(6)C3 91 0.001281526 - 1.465299587
77 RY*(7)C3 92 0.000935740 - 2.253118872
78 RY*(8)C3 93 0.000224632 - 4.543164631
79 RY*(9)C3 94 0.000228544 - 0.697282857
80 RY*(10)C3 95 0.000080354 - 2.564725401
81 RY*(11)C3 96 0.000027135 - 1.298206318
82 RY*(12)C3 97 0.000026676 - 8.631258013
83 RY*(13)C3 98 0.000031493 - 2.882376070
84 RY*(14)C3 99 0.000004451 - 3.683858254
85 RY*(15)C3 100 0.000006776 - 7.750046387
86 RY*(16)C3 101 0.000011540 - 1.351797624
87 RY*(17)C3 102 0.000000000 - 2.550457624
88 RY*(18)C3 103 0.000000000 - 2.564824094
89 RY*(19)C3 104 -0.000000000 - 2.705383071
90 RY*(20)C3 105 0.000002921 - 2.654138183
91 RY*(21)C3 106 0.000006214 - 2.892390020
92 RY*(22)C3 107 0.000003653 - 3.432067643
93 RY*(1)C4 108 0.003777084 - 0.948184257
94 RY*(2)C4 109 0.003377334 - 1.001989408
95 RY*(3)C4 110 0.002247799 - 1.389365928
96 RY*(4)C4 111 0.000578559 - 1.135906423
97 RY*(5)C4 112 0.000305351 - 1.949130182
98 RY*(6)C4 113 0.000218121 - 1.693504918
99 RY*(7)C4 114 0.000227905 - 2.180041708
100 RY*(8)C4 115 0.000063003 - 2.033312552
101 RY*(9)C4 116 0.000007591 - 2.458850343
102 RY*(10)C4 117 0.000002512 - 1.874822830
103 RY*(11)C4 118 0.000003828 - 0.900329937
104 RY*(12)C4 119 0.000007247 - 2.149281957
105 RY*(13)C4 120 0.000006300 - 1.787626117
106 RY*(14)C4 121 0.000006611 - 3.177796658
107 RY*(15)C4 122 0.000011472 - 1.911262975
108 RY*(16)C4 123 0.000006879 - 2.386564365
109 RY*(17)C4 124 0.000003649 - 21.881856320
110 RY*(18)C4 125 0.000001509 - 2.687405610
111 RY*(19)C4 126 0.000008127 - 1.468112902
112 RY*(20)C4 127 0.000007770 - 3.126518815
113 RY*(21)C4 128 0.000002466 - 2.697254930
114 RY*(22)C4 129 0.000004236 - 2.364104414
115 RY*(1)C5 130 0.003023091 - 1.657368842
116 RY*(2)C5 131 0.000397425 - 0.846129243
117 RY*(3)C5 132 0.000147475 - 0.958655003
118 RY*(4)C5 133 0.000146670 - 0.721681487
119 RY*(5)C5 134 0.000055895 - 1.770929977
120 RY*(6)C5 135 0.000024961 - 2.548652998
121 RY*(7)C5 136 0.000020705 - 0.813727906
122 RY*(8)C5 137 0.000003592 - 1.229103401
123 RY*(9)C5 138 0.000000672 - 2.763536684
124 RY*(10)C5 139 0.000002005 - 20.052141663
125 RY*(11)C5 140 0.000004527 - 0.411455806
126 RY*(12)C5 141 0.000000108 - 2.543871215
127 RY*(13)C5 142 0.000000443 - 3.147132842
128 RY*(14)C5 143 0.000001808 - 0.935976169
129 RY*(15)C5 144 0.000000058 - 2.722175218
130 RY*(16)C5 145 0.000001288 - 1.825456915
131 RY*(17)C5 146 0.000000077 - 2.680730057
132 RY*(18)C5 147 0.000002836 - 1.355370116
133 RY*(19)C5 148 0.000000276 - 3.620959609
134 RY*(20)C5 149 0.000000968 - 2.540824047
135 RY*(21)C5 150 0.000000290 - 3.165513923
136 RY*(22)C5 151 0.000002057 - 1.730055479
137 RY*(1)H6 152 0.000774564 - 1.737724016
138 RY*(2)H6 153 0.000283174 - 0.824357425
139 RY*(3)H6 154 0.000149410 - 1.721857425
140 RY*(4)H6 155 0.000126306 - 1.708364275
141 RY*(5)H6 156 0.000037153 - 2.751343762
142 RY*(1)O7 157 0.002063333 - 1.293967788
143 RY*(2)O7 158 0.001675888 - 0.739775189
144 RY*(3)O7 159 0.000714777 - 2.295870332
145 RY*(4)O7 160 0.000297486 - 1.866991715
146 RY*(5)O7 161 0.000197084 - 1.687466267
147 RY*(6)O7 162 0.000148478 - 2.058021627
148 RY*(7)O7 163 0.000096273 - 1.288843510
149 RY*(8)O7 164 0.000066415 - 2.143059476
150 RY*(9)O7 165 0.000026095 - 1.306417662
151 RY*(10)O7 166 0.000026513 - 1.454313999
152 RY*(11)O7 167 0.000028672 - 2.363957380
153 RY*(12)O7 168 0.000000056 - 4.949032396
154 RY*(13)O7 169 0.000000028 - 49.496268637
155 RY*(14)O7 170 0.000000312 - 6.883389646
156 RY*(15)O7 171 0.000003190 - 3.190550322
157 RY*(16)O7 172 0.000000017 - 6.365691131
158 RY*(17)O7 173 0.000000128 - 1.494090729
159 RY*(18)O7 174 0.000000093 - 6.504662038
160 RY*(19)O7 175 0.000003137 - 4.044409668
161 RY*(20)O7 176 0.000002036 - 5.816968958
162 RY*(21)O7 177 0.000004895 - 2.332551059
163 RY*(22)O7 178 0.000000187 - 6.697773795
164 RY*(1)C8 179 0.002250410 - 0.791254265
165 RY*(2)C8 180 0.000808604 - 0.942620128
166 RY*(3)C8 181 0.000475895 - 1.589240680
167 RY*(4)C8 182 0.000222751 - 0.778817961
168 RY*(5)C8 183 0.000125193 - 1.221955356
169 RY*(6)C8 184 0.000103249 - 1.009405506
170 RY*(7)C8 185 0.000043396 - 1.259063214
171 RY*(8)C8 186 0.000030474 - 1.252807656
172 RY*(9)C8 187 0.000002380 - 1.726405405
173 RY*(10)C8 188 0.000000218 - 23.179690999
174 RY*(11)C8 189 0.000000085 - 1.538197218
175 RY*(12)C8 190 0.000000001 - 3.100288349
176 RY*(13)C8 191 0.000007233 - 1.282044033
177 RY*(14)C8 192 0.000003684 - 2.452693912
178 RY*(15)C8 193 0.000000237 - 3.186242073
179 RY*(16)C8 194 0.000004928 - 3.106061229
180 RY*(17)C8 195 0.000003405 - 1.913863693
181 RY*(18)C8 196 0.000007380 - 1.161799914
182 RY*(19)C8 197 0.000004892 - 0.275698261
183 RY*(20)C8 198 0.000001206 - 3.272169665
184 RY*(21)C8 199 0.000003587 - 1.901949697
185 RY*(22)C8 200 0.000002134 - 2.854546932
186 RY*(1)H9 201 0.000529640 - 0.897548275
187 RY*(2)H9 202 0.000147411 - 1.931721687
188 RY*(3)H9 203 0.000100686 - 1.925269989
189 RY*(4)H9 204 0.000058769 - 2.070258778
190 RY*(5)H9 205 0.000010625 - 2.684827876
191 RY*(1)H10 206 0.000940403 - 0.946326625
192 RY*(2)H10 207 0.000188937 - 1.932033512
193 RY*(3)H10 208 0.000113192 - 2.008841221
194 RY*(4)H10 209 0.000075125 - 2.062034895
195 RY*(5)H10 210 0.000039472 - 2.605117533
196 RY*(1)H11 211 0.000940403 - 0.946326625
197 RY*(2)H11 212 0.000188937 - 1.932033512
198 RY*(3)H11 213 0.000113192 - 2.008841221
199 RY*(4)H11 214 0.000075125 - 2.062034895
200 RY*(5)H11 215 0.000039472 - 2.605117533
201 RY*(1)H12 216 0.001246130 - 0.722611078
202 RY*(2)H12 217 0.000249865 - 2.064118680
203 RY*(3)H12 218 0.000091647 - 2.274926816
204 RY*(4)H12 219 0.000033936 - 2.590173770
205 RY*(5)H12 220 0.000035534 - 2.243874296
206 RY*(1)H13 221 0.001246130 - 0.722611078
207 RY*(2)H13 222 0.000249865 - 2.064118680
208 RY*(3)H13 223 0.000091647 - 2.274926816
209 RY*(4)H13 224 0.000033936 - 2.590173770
210 RY*(5)H13 225 0.000035534 - 2.243874296
211 BD*(1)C1-O2 0.034027833 - 0.234021066
212 BD*(1)C1-C8 0.006933064 - 0.376513515
213 BD*(1)C1-H12 0.020181537 - 0.377424081
214 BD*(1)C1-H13 0.020181537 - 0.377424081
215 BD*(1)O2-C3 0.102658259 - 0.358443803
216 BD*(1)C3-C4 0.065731903 - 0.428807122
217 BD*(1)C3-O7 0.022701479 - 0.601280866
218 BD*(2)C3-O7 0.261629467 - -0.013532105
219 BD*(1)C4-C5 0.013737213 - 0.997677604
220 BD*(2)C4-C5 0.021176105 - 0.099976019
221 BD*(3)C4-C5 0.022903756 - 0.092177519
222 BD*(1)C5-H6 0.005290008 - 0.424167528
223 BD*(1)C8-H9 0.004117663 - 0.382147161
224 BD*(1)C8-H10 0.008158705 - 0.387605246
225 BD*(1)C8-H11 0.008158705 - 0.387605246

Quote

A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW