WebMO Job Summary

199168: C3H6O2 methyl formate, 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) Geom=Connectivity
Method B3LYP
Stoichiometry C3H6O2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -268.481276386 Hartree
Dipole Moment 1.9051 Debye
Server class (200236)
CPU time 32.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 10.2480612 0.34183852617
b 4.1464978 0.13831227869
c 3.0647672 0.10222962981

Partial Charges

Atom Symbol Charge
1 C -0.464810  
2 C 0.572828  
3 O -0.465094  
4 O -0.373222  
5 C -0.106897  
6 H 0.129119  
7 H 0.139447  
8 H 0.139447  
9 H 0.141384  
10 H 0.146413  
11 H 0.141384  

Molecular Orbitals

ÿ
Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.17365
2 - 2 - -19.115
3 - 2 - -10.30529
4 - 2 - -10.22734
5 - 2 - -10.18362
6 - 2 - -1.11275
7 - 2 - -1.02596
8 - 2 - -0.77618
9 - 2 - -0.70894
10 - 2 - -0.57487
11 - 2 - -0.50597
12 - 2 - -0.49598
13 - 2 - -0.48573
14 - 2 - -0.43892
15 - 2 - -0.42876
16 - 2 - -0.40941
17 - 2 - -0.37891
18 - 2 - -0.36816
19 - 2 - -0.315
20 - 2 - -0.28538
21 - 0 - -0.00133
22 - 0 - 0.00139
23 - 0 - 0.01529
24 - 0 - 0.03985
25 - 0 - 0.04144
26 - 0 - 0.04795
27 - 0 - 0.06238
28 - 0 - 0.06849
29 - 0 - 0.08118
30 - 0 - 0.09702
31 - 0 - 0.10763
32 - 0 - 0.11878
33 - 0 - 0.14498
34 - 0 - 0.14763
35 - 0 - 0.15152
36 - 0 - 0.15674
37 - 0 - 0.18138
38 - 0 - 0.18878
39 - 0 - 0.20391
40 - 0 - 0.22502
41 - 0 - 0.22933
42 - 0 - 0.25066
43 - 0 - 0.25272
44 - 0 - 0.27049
45 - 0 - 0.28244
46 - 0 - 0.30216
47 - 0 - 0.31996
48 - 0 - 0.32647
49 - 0 - 0.33696
50 - 0 - 0.35419
- 0 - 0.40919
52 - 0 - 0.4146
53 - 0 - 0.4425
54 - 0 - 0.45434
55 - 0 - 0.46504
56 - 0 - 0.51687
57 - 0 - 0.52196
58 - 0 - 0.53905
59 - 0 - 0.55834
60 - 0 - 0.57294
61 - 0 - 0.58679
62 - 0 - 0.59932
63 - 0 - 0.61413
64 - 0 - 0.65138
65 - 0 - 0.66108
66 - 0 - 0.68127
67 - 0 - 0.7091
68 - 0 - 0.76092
69 - 0 - 0.77608
70 - 0 - 0.78982
71 - 0 - 0.81525
72 - 0 - 0.86059
73 - 0 - 0.91082
74 - 0 - 0.94121
75 - 0 - 0.96691
76 - 0 - 1.01098
77 - 0 - 1.02218
78 - 0 - 1.07744
79 - 0 - 1.0945
80 - 0 - 1.10367
81 - 0 - 1.15536
82 - 0 - 1.16023
83 - 0 - 1.16969
84 - 0 - 1.17412
85 - 0 - 1.19974
86 - 0 - 1.22176
87 - 0 - 1.27779
88 - 0 - 1.34521
89 - 0 - 1.42728
90 - 0 - 1.4326
91 - 0 - 1.43908
92 - 0 - 1.44797
93 - 0 - 1.53962
94 - 0 - 1.56228
95 - 0 - 1.59217
96 - 0 - 1.66707
97 - 0 - 1.67613
98 - 0 - 1.68473
99 - 0 - 1.81602
100 - 0 - 1.84837
101 - 0 - 1.87432
102 - 0 - 1.92108
103 - 0 - 1.93879
104 - 0 - 1.97083
105 - 0 - 2.04551
106 - 0 - 2.05812
107 - 0 - 2.15219
108 - 0 - 2.16912
109 - 0 - 2.19785
110 - 0 - 2.22888
111 - 0 - 2.24024
112 - 0 - 2.27359
113 - 0 - 2.31835
114 - 0 - 2.356
115 - 0 - 2.35976
116 - 0 - 2.39038
117 - 0 - 2.46556
118 - 0 - 2.49636
119 - 0 - 2.56386
120 - 0 - 2.61408
121 - 0 - 2.62742
122 - 0 - 2.66586
123 - 0 - 2.68277
124 - 0 - 2.73381
125 - 0 - 2.83083
126 - 0 - 2.84209
127 - 0 - 2.97218
128 - 0 - 3.10819
129 - 0 - 3.11155
130 - 0 - 3.17328
131 - 0 - 3.19828
132 - 0 - 3.24749
133 - 0 - 3.27875
134 - 0 - 3.3136
135 - 0 - 3.33356
136 - 0 - 3.39487
137 - 0 - 3.40685
138 - 0 - 3.46511
139 - 0 - 3.52284
140 - 0 - 3.52564
141 - 0 - 3.56593
142 - 0 - 3.66296
143 - 0 - 3.71329
144 - 0 - 3.87988
145 - 0 - 3.92721
146 - 0 - 4.17411
147 - 0 - 4.19639
148 - 0 - 4.23638
149 - 0 - 4.26721
150 - 0 - 4.37371
151 - 0 - 4.98086
152 - 0 - 5.05831
153 - 0 - 5.26466
154 - 0 - 5.36257
155 - 0 - 5.70966
156 - 0 - 6.05934
157 - 0 - 6.77189
158 - 0 - 6.87486
159 - 0 - 6.9301
160 - 0 - 7.00042
161 - 0 - 7.00963
162 - 0 - 7.11375
163 - 0 - 7.21416
164 - 0 - 7.24614
165 - 0 - 7.42504
166 - 0 - 7.46942
167 - 0 - 23.96774
168 - 0 - 23.98353
169 - 0 - 24.10975
170 - 0 - 49.96458
171 - 0 - 50.00019
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.66643  
2 C 0.81864  
3 O -0.60782  
4 O -0.56711  
5 C -0.21005  
6 H 0.18411  
7 H 0.18581  
8 H 0.18581  
9 H 0.22677  
10 H 0.22350  
11 H 0.22677  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999268833 - -10.044435945
2 C1 Val(2S) 1.119565430 - -0.279381696
3 C1 Ryd(4S) 0.000436800 - 1.058695727
4 C1 Ryd(3S) 0.000185887 - 0.651975722
5 C1 Ryd(5S) 0.000001052 - 23.371077717
6 C1 Val(2p) 1.153127744 - -0.118824964
7 C1 Ryd(4p) 0.001762586 - 0.618417698
8 C1 Ryd(3p) 0.000147895 - 0.325918511
9 C1 Ryd(5p) 0.000036647 - 2.936878246
10 C1 Val(2p) 1.163681183 - -0.117599668
11 C1 Ryd(4p) 0.002115641 - 0.654818291
12 C1 Ryd(3p) 0.000315309 - 0.284670419
13 C1 Ryd(5p) 0.000065881 - 3.034070662
14 C1 Val(2p) 1.218649077 - -0.119947519
15 C1 Ryd(4p) 0.000219442 - 0.567650524
16 C1 Ryd(3p) 0.000086710 - 0.245226712
17 C1 Ryd(5p) 0.000027837 - 2.986669864
18 C1 Ryd(3d) 0.002260307 - 1.778160431
19 C1 Ryd(4d) 0.000093457 - 3.205285342
20 C1 Ryd(3d) 0.001155144 - 1.552190250
21 C1 Ryd(4d) 0.000085412 - 3.147271588
22 C1 Ryd(3d) 0.000774566 - 1.227545268
23 C1 Ryd(4d) 0.000116418 - 2.858132573
24 C1 Ryd(3d) 0.000765308 - 1.472529375
25 C1 Ryd(4d) 0.000159458 - 3.086491536
26 C1 Ryd(3d) 0.001281846 - 1.597841321
27 C1 Ryd(4d) 0.000048326 - 3.176318758
28 C2 Cor(1S) 1.999466878 - -10.189924344
29 C2 Val(2S) 0.778073377 - -0.148135489
30 C2 Ryd(3S) 0.003461528 - 0.767592042
31 C2 Ryd(4S) 0.000147097 - 2.196821567
32 C2 Ryd(5S) 0.000054969 - 21.101549525
33 C2 Val(2p) 0.830297583 - -0.019959497
34 C2 Ryd(4p) 0.018066605 - 1.198721688
35 C2 Ryd(3p) 0.000761033 - 0.410518973
36 C2 Ryd(5p) 0.000136643 - 2.344340395
37 C2 Val(2p) 0.785801032 - -0.041723517
38 C2 Ryd(4p) 0.006872097 - 1.265474201
39 C2 Ryd(3p) 0.000617691 - 0.441864424
40 C2 Ryd(5p) 0.000151953 - 2.267250589
41 C2 Val(2p) 0.748426627 - -0.131666529
42 C2 Ryd(4p) 0.001452657 - 0.763812080
43 C2 Ryd(3p) 0.000361012 - 0.328266676
44 C2 Ryd(5p) 0.000275257 - 2.393908460
45 C2 Ryd(4d) 0.002192956 - 3.376995099
46 C2 Ryd(3d) 0.000042043 - 3.217882270
47 C2 Ryd(4d) 0.001511885 - 2.804492884
48 C2 Ryd(3d) 0.000071126 - 2.474675917
49 C2 Ryd(4d) 0.000915268 - 2.683763519
50 C2 Ryd(3d) 0.000048495 - 2.356540919
51 C2 Ryd(4d) 0.001673156 - 3.420580861
52 C2 Ryd(3d) 0.000045307 - 3.017561182
53 C2 Ryd(4d) 0.000278234 - 2.898610376
54 C2 Ryd(3d) 0.000159817 - 2.546107425
55 O3 Cor(1S) 1.999734076 - -18.843450650
56 O3 Val(2S) 1.700214180 - -0.898251349
57 O3 Ryd(3S) 0.000546849 - 1.223938572
58 O3 Ryd(4S) 0.000152559 - 1.774912713
59 O3 Ryd(5S) 0.000000307 - 49.539277418
60 O3 Val(2p) 1.593853694 - -0.307548876
61 O3 Ryd(3p) 0.001087464 - 0.642595225
62 O3 Ryd(4p) 0.000089818 - 1.590392605
63 O3 Ryd(5p) 0.000070676 - 5.173692972
64 O3 Val(2p) 1.831925557 - -0.269505201
65 O3 Ryd(3p) 0.002528572 - 0.707047811
66 O3 Ryd(4p) 0.000056205 - 1.233335016
67 O3 Ryd(5p) 0.000011501 - 4.951969726
68 O3 Val(2p) 1.453826650 - -0.257203948
69 O3 Ryd(3p) 0.000905185 - 0.573881079
70 O3 Ryd(4p) 0.000030344 - 1.112619392
71 O3 Ryd(5p) 0.000010606 - 4.757280631
72 O3 Ryd(3d) 0.006789136 - 1.848897220
73 O3 Ryd(4d) 0.000081764 - 6.993971584
74 O3 Ryd(3d) 0.005926729 - 1.604621331
75 O3 Ryd(4d) 0.000039277 - 6.875922708
76 O3 Ryd(3d) 0.000435046 - 1.494299044
77 O3 Ryd(4d) 0.000004672 - 6.751245024
78 O3 Ryd(3d) 0.007025203 - 1.989279820
79 O3 Ryd(4d) 0.000036129 - 6.997645146
80 O3 Ryd(3d) 0.002428447 - 1.717956863
81 O3 Ryd(4d) 0.000009670 - 6.866068363
82 O4 Cor(1S) 1.999721067 - -18.974040242
83 O4 Val(2S) 1.628278862 - -0.898280183
84 O4 Ryd(3S) 0.002068200 - 1.129172391
85 O4 Ryd(4S) 0.000509230 - 1.304963731
86 O4 Ryd(5S) 0.000000369 - 49.559940529
87 O4 Val(2p) 1.717860079 - -0.348270420
88 O4 Ryd(3p) 0.002269535 - 0.725768477
89 O4 Ryd(4p) 0.000328485 - 0.921584709
90 O4 Ryd(5p) 0.000078753 - 5.102840466
91 O4 Val(2p) 1.400871177 - -0.331578645
92 O4 Ryd(3p) 0.001993004 - 0.983121329
93 O4 Ryd(4p) 0.000512261 - 0.997704727
94 O4 Ryd(5p) 0.000076479 - 5.217281029
95 O4 Val(2p) 1.795633854 - -0.332258392
96 O4 Ryd(3p) 0.002750922 - 0.543845125
97 O4 Ryd(4p) 0.000297231 - 0.847822326
98 O4 Ryd(5p) 0.000000978 - 4.940005136
99 O4 Ryd(3d) 0.004560494 - 2.066756606
100 O4 Ryd(4d) 0.000048305 - 7.091346132
101 O4 Ryd(3d) 0.002521431 - 1.482261844
102 O4 Ryd(4d) 0.000020925 - 6.768786407
103 O4 Ryd(3d) 0.000677497 - 1.533604140
104 O4 Ryd(4d) 0.000077624 - 6.798300561
105 O4 Ryd(3d) 0.003131650 - 1.778421638
106 O4 Ryd(4d) 0.000094536 - 6.950821370
107 O4 Ryd(3d) 0.002727016 - 1.737129135
108 O4 Ryd(4d) 0.000002410 - 6.864481321
109 C5 Cor(1S) 1.999249202 - -10.103756686
110 C5 Val(2S) 1.091132887 - -0.285245079
111 C5 Ryd(4S) 0.002132565 - 0.842152886
112 C5 Ryd(3S) 0.000161468 - 0.753493218
113 C5 Ryd(5S) 0.000003054 - 23.330140477
114 C5 Val(2p) 0.975545371 - -0.097940915
115 C5 Ryd(4p) 0.003415544 - 0.665069319
116 C5 Ryd(3p) 0.000213634 - 0.295151502
117 C5 Ryd(5p) 0.000079850 - 2.843549179
118 C5 Val(2p) 0.930556633 - -0.102557008
119 C5 Ryd(4p) 0.002646381 - 0.822823975
120 C5 Ryd(3p) 0.000212026 - 0.306798826
121 C5 Ryd(5p) 0.000057407 - 2.803842373
122 C5 Val(2p) 1.199577479 - -0.118225468
123 C5 Ryd(4p) 0.000316226 - 0.652937537
124 C5 Ryd(3p) 0.000136503 - 0.250610780
125 C5 Ryd(5p) 0.000030768 - 2.798799014
126 C5 Ryd(4d) 0.001189136 - 3.047481411
127 C5 Ryd(3d) 0.000067541 - 2.442658231
128 C5 Ryd(4d) 0.001089288 - 2.798679219
129 C5 Ryd(3d) 0.000030182 - 2.193274210
130 C5 Ryd(4d) 0.000391100 - 2.537871495
131 C5 Ryd(3d) 0.000171451 - 2.252876834
132 C5 Ryd(4d) 0.000710324 - 2.624347375
133 C5 Ryd(3d) 0.000099623 - 2.388415685
134 C5 Ryd(4d) 0.000753986 - 2.795238320
135 C5 Ryd(3d) 0.000082812 - 2.474011983
136 H6 Val(1S) 0.814748360 - 0.006324375
137 H6 Ryd(2S) 0.000294906 - 0.701727424
138 H6 Ryd(3S) 0.000115914 - 2.017135471
139 H6 Ryd(2p) 0.000244690 - 2.041579278
140 H6 Ryd(2p) 0.000378572 - 2.593170296
141 H6 Ryd(2p) 0.000103879 - 1.804614904
142 H7 Val(1S) 0.812585905 - 0.008990142
143 H7 Ryd(2S) 0.000718641 - 0.726128607
144 H7 Ryd(3S) 0.000113668 - 2.042202164
145 H7 Ryd(2p) 0.000211089 - 2.193927749
146 H7 Ryd(2p) 0.000176555 - 1.872950982
147 H7 Ryd(2p) 0.000383838 - 2.452824311
148 H8 Val(1S) 0.812585905 - 0.008990142
149 H8 Ryd(2S) 0.000718641 - 0.726128607
150 H8 Ryd(3S) 0.000113668 - 2.042202164
151 H8 Ryd(2p) 0.000211089 - 2.193927749
152 H8 Ryd(2p) 0.000176555 - 1.872950982
153 H8 Ryd(2p) 0.000383838 - 2.452824311
154 H9 Val(1S) 0.771763333 - 0.017576080
155 H9 Ryd(2S) 0.000911328 - 0.611812446
156 H9 Ryd(3S) 0.000095223 - 2.135379143
157 H9 Ryd(2p) 0.000146044 - 2.244468070
158 H9 Ryd(2p) 0.000127789 - 1.971966684
159 H9 Ryd(2p) 0.000185041 - 2.483352826
160 H10 Val(1S) 0.775288183 - 0.029567420
161 H10 Ryd(2S) 0.000633819 - 0.756580576
162 H10 Ryd(3S) 0.000092628 - 1.992689916
163 H10 Ryd(2p) 0.000138298 - 2.101422597
164 H10 Ryd(2p) 0.000223219 - 2.756330293
165 H10 Ryd(2p) 0.000118979 - 1.891785735
166 H11 Val(1S) 0.771763333 - 0.017576080
167 H11 Ryd(2S) 0.000911328 - 0.611812446
168 H11 Ryd(3S) 0.000095223 - 2.135379143
169 H11 Ryd(2p) 0.000146044 - 2.244468070
170 H11 Ryd(2p) 0.000127789 - 1.971966684
171 H11 Ryd(2p) 0.000185041 - 2.483352826

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(27.10%)p2.68(72.73%)d0.01(0.17%) 1.031319744 - -0.143532159
2 BD(1)C2(C1) 2s(38.48%)p1.60(61.48%)d0.00(0.04%) 1.004364243 - -0.145406262
3 BD(1)C1(H9) 1s(24.00%)p3.16(75.90%)d0.00(0.10%) 1.207397844 - -0.160138824
4 BD(1)H9(C1) 9s(99.98%)p0.00(0.02%) 0.771934836 - 0.018871638
5 BD(1)C1(H10) 1s(24.90%)p3.01(75.02%)d0.00(0.08%) 1.215278475 - -0.156528206
6 BD(1)H10(C1) 10s(99.98%)p0.00(0.02%) 0.775477618 - 0.030785125
7 BD(1)C1(H11) 1s(24.00%)p3.16(75.90%)d0.00(0.10%) 1.207397844 - -0.160138824
8 BD(1)H11(C1) 11s(99.98%)p0.00(0.02%) 0.771934836 - 0.018871638
9 BD(1)C2(O3) 2s(34.30%)p1.91(65.59%)d0.00(0.11%) 0.706523843 - 0.025094033
10 BD(1)O3(C2) 3s(41.65%)p1.39(57.79%)d0.01(0.57%) 1.313158288 - -0.502601628
11 BD(2)C2(O3) 2s(0.00%)p1.00(99.82%)d0.00(0.18%) 0.749649191 - -0.130296849
12 BD(2)O3(C2) 3s(0.00%)p1.00(99.58%)d0.00(0.42%) 1.460058973 - -0.259701800
13 BD(1)C2(O4) 2s(27.28%)p2.66(72.58%)d0.01(0.15%) 0.688475449 - -0.054956514
14 BD(1)O4(C2) 4s(32.51%)p2.07(67.20%)d0.01(0.29%) 1.412388466 - -0.513065387
15 BD(1)O4(C5) 4s(28.13%)p2.55(71.64%)d0.01(0.23%) 1.382419245 - -0.484708850
16 BD(1)C5(O4) 5s(21.11%)p3.73(78.74%)d0.01(0.15%) 0.626042316 - -0.087805833
17 BD(1)C5(H6) 5s(25.77%)p2.88(74.17%)d0.00(0.06%) 1.186793309 - -0.159995734
18 BD(1)H6(C5) 6s(99.94%)p0.00(0.06%) 0.815217570 - 0.007802045
19 BD(1)C5(H7) 5s(26.64%)p2.75(73.30%)d0.00(0.06%) 1.195399286 - -0.166652179
20 BD(1)H7(C5) 7s(99.95%)p0.00(0.05%) 0.813019850 - 0.011004651
21 BD(1)C5(H8) 5s(26.64%)p2.75(73.30%)d0.00(0.06%) 1.195399286 - -0.166652179
22 BD(1)H8(C5) 8s(99.95%)p0.00(0.05%) 0.813019850 - 0.011004651
23 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999264181 - -10.044435563
24 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999464339 - -10.190038415
25 CR(1)O3 s(100.00%)p0.00(0.00%) 1.999732165 - -18.844952249
26 CR(1)O4 s(100.00%) 1.999720993 - -18.974700958
27 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999245232 - -10.103705537
28 LP(1)O3 s(58.30%)p0.71(41.59%)d0.00(0.11%) 1.978031937 - -0.700001216
29 LP(2)O3 s(0.01%)p1.00(99.66%)d0.00(0.34%) 1.851739054 - -0.270420814
30 LP(1)O4 s(39.37%)p1.54(60.50%)d0.00(0.14%) 1.965710077 - -0.579158436
31 LP(2)O4 s(0.00%)p1.00(99.83%)d0.00(0.17%) 1.799069034 - -0.333939735
32 RY*(1)C1 s(0.78%)p99.99(94.93%)d5.54(4.30%) 0.002732753 - 0.749616334
33 RY*(2)C1 s(16.47%)p2.94(48.43%)d2.13(35.10%) 0.001338774 - 0.874637192
34 RY*(3)C1 s(0.00%)p1.00(36.00%)d1.78(64.00%) 0.000511587 - 0.773801529
35 RY*(4)C1 s(29.85%)p1.61(48.02%)d0.74(22.12%) 0.000467720 - 0.650245032
36 RY*(5)C1 s(5.34%)p8.84(47.20%)d8.89(47.46%) 0.000330638 - 0.936791192
37 RY*(6)C1 s(0.00%)p1.00(27.83%)d2.59(72.17%) 0.000217123 - 1.435578653
38 RY*(7)C1 s(18.16%)p3.22(58.55%)d1.28(23.29%) 0.000116028 - 1.737566905
39 RY*(8)C1 s(12.00%)p4.74(56.84%)d2.60(31.16%) 0.000024551 - 1.969080213
40 RY*(9)C1 s(8.14%)p6.66(54.26%)d4.62(37.60%) 0.000006288 - 2.080198032
41 RY*(10)C1 s(7.51%)p10.30(77.41%)d2.01(15.08%) 0.000005532 - 0.507115608
42 RY*(11)C1 s(0.00%)p1.00(96.54%)d0.04(3.46%) 0.000000279 - 0.259116867
43 RY*(12)C1 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.000001947 - 2.956151964
44 RY*(13)C1 s(11.20%)p6.12(68.57%)d1.81(20.23%) 0.000003438 - 2.009802255
45 RY*(14)C1 s(0.52%)p4.81(2.50%)d99.99(96.98%) 0.000000972 - 3.463255013
46 RY*(15)C1 s(0.00%)p1.00(35.34%)d1.83(64.66%) 0.000004197 - 1.087642454
47 RY*(16)C1 s(0.00%)p1.00(4.38%)d21.86(95.62%) 0.000000135 - 2.889181082
48 RY*(17)C1 s(99.04%)p0.00(0.41%)d0.01(0.54%) 0.000000061 - 23.162723581
49 RY*(18)C1 s(0.00%)p1.00(0.08%)d99.99(99.92%) 0.000000275 - 3.180525241
50 RY*(19)C1 s(84.71%)p0.05(4.39%)d0.13(10.90%) 0.000004530 - 0.925416519
51 RY*(20)C1 s(1.45%)p1.77(2.57%)d66.19(95.98%) 0.000003753 - 3.311473458
52 RY*(21)C1 s(1.60%)p20.96(33.56%)d40.50(64.84%) 0.000003363 - 1.715070708
53 RY*(22)C1 s(3.23%)p0.83(2.67%)d29.17(94.11%) 0.000002160 - 3.147430485
54 RY*(1)C2 s(7.67%)p11.96(91.79%)d0.07(0.54%) 0.019414243 - 1.047141449
55 RY*(2)C2 s(6.58%)p10.99(72.30%)d3.21(21.12%) 0.005788402 - 1.670357211
56 RY*(3)C2 s(1.26%)p20.48(25.83%)d57.81(72.90%) 0.002251341 - 2.798118391
57 RY*(4)C2 s(0.00%)p1.00(8.58%)d10.65(91.42%) 0.002203142 - 2.465852074
58 RY*(5)C2 s(8.41%)p5.14(43.22%)d5.75(48.37%) 0.001127010 - 1.747630504
59 RY*(6)C2 s(0.00%)p1.00(55.32%)d0.81(44.68%) 0.001045678 - 1.269000196
60 RY*(7)C2 s(47.24%)p0.98(46.20%)d0.14(6.56%) 0.000433860 - 1.455946440
61 RY*(8)C2 s(29.48%)p1.94(57.10%)d0.46(13.42%) 0.000255216 - 1.827839665
62 RY*(9)C2 s(0.00%)p1.00(53.80%)d0.86(46.20%) 0.000164316 - 1.014513629
63 RY*(10)C2 s(62.65%)p0.19(11.80%)d0.41(25.55%) 0.000119264 - 7.149606824
64 RY*(11)C2 s(43.36%)p0.27(11.79%)d1.03(44.85%) 0.000034799 - 10.065874367
65 RY*(12)C2 s(9.88%)p5.75(56.82%)d3.37(33.31%) 0.000032730 - 1.499812086
66 RY*(13)C2 s(6.66%)p12.63(84.15%)d1.38(9.19%) 0.000010544 - 2.075923810
67 RY*(14)C2 s(1.89%)p0.09(0.16%)d51.72(97.94%) 0.000001473 - 3.423326901
68 RY*(15)C2 s(5.34%)p17.36(92.80%)d0.35(1.86%) 0.000001280 - 1.836102852
69 RY*(16)C2 s(0.00%)p1.00(1.31%)d75.14(98.69%) 0.000000000 - 2.856791776
70 RY*(17)C2 s(0.00%)p1.00(99.12%)d0.01(0.88%) 0.000000000 - 2.706447422
71 RY*(18)C2 s(0.00%)p1.00(6.32%)d14.83(93.68%) -0.000000000 - 2.833181882
72 RY*(19)C2 s(0.00%)p1.00(75.73%)d0.32(24.27%) -0.000000000 - 0.658303798
73 RY*(20)C2 s(3.42%)p0.73(2.50%)d27.53(94.08%) 0.000000102 - 3.357219302
74 RY*(21)C2 s(43.05%)p0.06(2.64%)d1.26(54.31%) 0.000000104 - 7.424903587
75 RY*(22)C2 s(23.03%)p0.05(1.26%)d3.29(75.71%) 0.000001758 - 3.057631539
76 RY*(1)O3 s(0.54%)p99.99(95.95%)d6.56(3.52%) 0.002730940 - 0.885834093
77 RY*(2)O3 s(0.00%)p1.00(92.84%)d0.08(7.16%) 0.000986205 - 0.861774418
78 RY*(3)O3 s(23.79%)p2.72(64.80%)d0.48(11.41%) 0.000573072 - 1.189637929
79 RY*(4)O3 s(59.37%)p0.09(5.31%)d0.59(35.32%) 0.000322815 - 1.825699606
80 RY*(5)O3 s(8.60%)p2.65(22.75%)d7.99(68.65%) 0.000130802 - 1.654328748
81 RY*(6)O3 s(0.00%)p1.00(18.97%)d4.27(81.03%) 0.000131901 - 1.536488222
82 RY*(7)O3 s(12.58%)p2.05(25.81%)d4.90(61.62%) 0.000128202 - 2.629939519
83 RY*(8)O3 s(23.23%)p1.80(41.77%)d1.51(35.00%) 0.000048977 - 2.636663055
84 RY*(9)O3 s(4.41%)p17.22(75.93%)d4.46(19.66%) 0.000025190 - 1.894679279
85 RY*(10)O3 s(18.66%)p3.03(56.48%)d1.33(24.86%) 0.000016952 - 2.488899342
86 RY*(11)O3 s(0.00%)p1.00(81.81%)d0.22(18.19%) 0.000000071 - 1.206382160
87 RY*(12)O3 s(0.00%)p1.00(97.76%)d0.02(2.24%) 0.000000044 - 4.790123615
88 RY*(13)O3 s(40.86%)p0.86(35.16%)d0.59(23.98%) 0.000000968 - 1.623176820
89 RY*(14)O3 s(3.82%)p7.42(28.32%)d17.78(67.87%) 0.000000150 - 5.296830355
90 RY*(15)O3 s(0.00%)p1.00(4.83%)d19.70(95.17%) 0.000000647 - 1.557518319
91 RY*(16)O3 s(0.00%)p1.00(3.48%)d27.75(96.52%) 0.000000532 - 6.562983524
92 RY*(17)O3 s(99.74%)p0.00(0.24%)d0.00(0.02%) 0.000000019 - 49.426576848
93 RY*(18)O3 s(0.00%)p1.00(0.74%)d99.99(99.26%) 0.000000136 - 6.657096801
94 RY*(19)O3 s(0.20%)p99.99(96.44%)d16.45(3.36%) 0.000000066 - 4.974278328
95 RY*(20)O3 s(0.93%)p10.11(9.43%)d96.09(89.63%) 0.000000263 - 6.624055134
96 RY*(21)O3 s(3.26%)p12.67(41.24%)d17.05(55.50%) 0.000001862 - 3.394683912
97 RY*(22)O3 s(0.08%)p17.15(1.34%)d99.99(98.59%) 0.000000087 - 6.704917918
98 RY*(1)O4 s(20.35%)p3.57(72.65%)d0.34(7.00%) 0.002896906 - 0.849550335
99 RY*(2)O4 s(0.00%)p1.00(96.92%)d0.03(3.08%) 0.002685446 - 0.639045989
100 RY*(3)O4 s(13.44%)p5.52(74.17%)d0.92(12.39%) 0.001064220 - 1.347432286
101 RY*(4)O4 s(24.86%)p2.04(50.74%)d0.98(24.39%) 0.000420499 - 2.031928444
102 RY*(5)O4 s(52.19%)p0.22(11.34%)d0.70(36.46%) 0.000205685 - 1.590494618
103 RY*(6)O4 s(0.00%)p1.00(6.34%)d14.77(93.66%) 0.000178615 - 3.211618444
104 RY*(7)O4 s(25.35%)p0.68(17.26%)d2.26(57.39%) 0.000159742 - 2.370511691
105 RY*(8)O4 s(14.27%)p2.46(35.10%)d3.55(50.63%) 0.000088508 - 2.073529165
106 RY*(9)O4 s(0.00%)p1.00(7.27%)d12.76(92.73%) 0.000047366 - 4.376801922
107 RY*(10)O4 s(0.24%)p99.99(76.04%)d98.95(23.72%) 0.000014913 - 2.615688528
108 RY*(11)O4 s(13.78%)p6.00(82.60%)d0.26(3.63%) 0.000015678 - 1.289357738
109 RY*(12)O4 s(2.12%)p4.04(8.57%)d42.10(89.30%) 0.000019529 - 1.911864478
110 RY*(13)O4 s(14.82%)p5.27(78.10%)d0.48(7.08%) 0.000000076 - 3.337679986
111 RY*(14)O4 s(5.60%)p0.87(4.90%)d15.99(89.51%) 0.000006227 - 6.389931368
112 RY*(15)O4 s(9.73%)p8.61(83.73%)d0.67(6.54%) 0.000000997 - 4.232671237
113 RY*(16)O4 s(0.00%)p1.00(1.11%)d88.82(98.89%) 0.000000000 - 6.563436412
114 RY*(17)O4 s(99.91%)p0.00(0.02%)d0.00(0.08%) 0.000000030 - 49.539886720
115 RY*(18)O4 s(0.00%)p1.00(3.45%)d27.99(96.55%) -0.000000000 - 2.322380432
116 RY*(19)O4 s(0.00%)p1.00(85.69%)d0.17(14.31%) -0.000000000 - 0.868210479
117 RY*(20)O4 s(2.90%)p1.66(4.81%)d31.85(92.29%) 0.000000076 - 5.995899012
118 RY*(21)O4 s(0.00%)p1.00(99.39%)d0.01(0.61%) -0.000000000 - 4.934813205
119 RY*(22)O4 s(0.44%)p1.45(0.63%)d99.99(98.93%) 0.000000046 - 6.854372126
120 RY*(1)C5 s(18.59%)p3.62(67.25%)d0.76(14.16%) 0.003318281 - 0.993109894
121 RY*(2)C5 s(6.84%)p13.43(91.90%)d0.18(1.25%) 0.001710290 - 0.939112387
122 RY*(3)C5 s(0.00%)p1.00(22.69%)d3.41(77.31%) 0.001110963 - 1.707559981
123 RY*(4)C5 s(5.10%)p9.65(49.17%)d8.97(45.73%) 0.000480471 - 1.406682359
124 RY*(5)C5 s(46.54%)p0.58(26.82%)d0.57(26.64%) 0.000389925 - 1.183072140
125 RY*(6)C5 s(0.00%)p1.00(47.73%)d1.10(52.27%) 0.000094649 - 1.612920027
126 RY*(7)C5 s(0.00%)p1.00(36.00%)d1.78(64.00%) 0.000019413 - 1.437299593
127 RY*(8)C5 s(12.65%)p6.82(86.29%)d0.08(1.07%) 0.000007652 - 0.407516149
128 RY*(9)C5 s(3.53%)p27.04(95.50%)d0.27(0.97%) 0.000000804 - 2.738942648
129 RY*(10)C5 s(67.95%)p0.45(30.69%)d0.02(1.37%) 0.000008233 - 0.556317414
130 RY*(11)C5 s(0.00%)p1.00(98.96%)d0.01(1.04%) -0.000000000 - 0.430463665
131 RY*(12)C5 s(0.00%)p1.00(92.22%)d0.08(7.78%) 0.000000000 - 2.974380733
132 RY*(13)C5 s(11.66%)p1.47(17.11%)d6.11(71.23%) 0.000001721 - 2.254126104
133 RY*(14)C5 s(1.19%)p2.06(2.46%)d80.70(96.35%) 0.000000638 - 2.511803717
134 RY*(15)C5 s(18.39%)p1.91(35.17%)d2.53(46.45%) 0.000004307 - 1.558804889
135 RY*(16)C5 s(0.00%)p1.00(0.52%)d99.99(99.48%) 0.000000000 - 2.328651849
136 RY*(17)C5 s(0.00%)p1.00(1.95%)d50.20(98.05%) 0.000000000 - 2.992440411
137 RY*(18)C5 s(4.13%)p22.85(94.33%)d0.37(1.54%) 0.000006886 - 2.550978332
138 RY*(19)C5 s(99.88%)p0.00(0.11%)d0.00(0.01%) 0.000000525 - 23.316619706
139 RY*(20)C5 s(0.33%)p3.96(1.29%)d99.99(98.39%) 0.000009957 - 2.691067476
140 RY*(21)C5 s(1.89%)p0.62(1.17%)d51.41(96.95%) 0.000006892 - 2.817023239
141 RY*(22)C5 s(1.19%)p0.98(1.16%)d82.30(97.65%) 0.000001406 - 2.488417442
142 RY*(1)H6 s(91.70%)p0.09(8.30%) 0.000311950 - 0.785158418
143 RY*(2)H6 s(66.55%)p0.50(33.45%) 0.000130795 - 2.217420919
144 RY*(3)H6 s(0.00%)p1.00(100.00%) 0.000103879 - 1.804614904
145 RY*(4)H6 s(41.60%)p1.40(58.40%) 0.000090654 - 1.662465396
146 RY*(5)H6 s(0.20%)p99.99(99.80%) 0.000031473 - 2.687090065
147 RY*(1)H7 s(98.26%)p0.02(1.74%) 0.000731918 - 0.746912003
148 RY*(2)H7 s(19.73%)p4.07(80.27%) 0.000191852 - 1.935315051
149 RY*(3)H7 s(24.42%)p3.09(75.58%) 0.000133752 - 1.992344554
150 RY*(4)H7 s(53.63%)p0.86(46.37%) 0.000082386 - 1.968597077
151 RY*(5)H7 s(4.00%)p23.98(96.00%) 0.000029937 - 2.642850619
152 RY*(1)H8 s(98.26%)p0.02(1.74%) 0.000731918 - 0.746912003
153 RY*(2)H8 s(19.73%)p4.07(80.27%) 0.000191852 - 1.935315051
154 RY*(3)H8 s(24.42%)p3.09(75.58%) 0.000133752 - 1.992344554
155 RY*(4)H8 s(53.63%)p0.86(46.37%) 0.000082386 - 1.968597077
156 RY*(5)H8 s(4.00%)p23.98(96.00%) 0.000029937 - 2.642850619
157 RY*(1)H9 s(97.18%)p0.03(2.82%) 0.000936815 - 0.708701192
158 RY*(2)H9 s(31.10%)p2.22(68.90%) 0.000116614 - 2.012096520
159 RY*(3)H9 s(0.27%)p99.99(99.73%) 0.000123674 - 1.961358561
160 RY*(4)H9 s(64.48%)p0.55(35.52%) 0.000089701 - 2.209589617
161 RY*(5)H9 s(6.99%)p13.30(93.01%) 0.000027116 - 2.553937720
162 RY*(1)H10 s(94.77%)p0.06(5.23%) 0.000666032 - 0.877588375
163 RY*(2)H10 s(43.88%)p1.28(56.12%) 0.000119480 - 2.098322589
164 RY*(3)H10 s(0.00%)p1.00(100.00%) 0.000118979 - 1.891785735
165 RY*(4)H10 s(46.73%)p1.14(53.27%) 0.000082143 - 2.212478432
166 RY*(5)H10 s(14.64%)p5.83(85.36%) 0.000030874 - 2.417416281
167 RY*(1)H11 s(97.18%)p0.03(2.82%) 0.000936815 - 0.708701192
168 RY*(2)H11 s(31.10%)p2.22(68.90%) 0.000116614 - 2.012096520
169 RY*(3)H11 s(0.27%)p99.99(99.73%) 0.000123674 - 1.961358561
170 RY*(4)H11 s(64.48%)p0.55(35.52%) 0.000089701 - 2.209589617
171 RY*(5)H11 s(6.99%)p13.30(93.01%) 0.000027116 - 2.553937719

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1258, 1259 1.983350196 - -0.662213617
2 BD(1)C1-H9 1260, 1261 1.974222543 - -0.521949025
3 BD(1)C1-H10 1262, 1263 1.987027244 - -0.521235894
4 BD(1)C1-H11 1264, 1265 1.974222544 - -0.521949025
5 BD(1)C2-O3 1266, 1267 1.997549817 - -1.100539440
6 BD(2)C2-O3 1268, 1269 1.990414641 - -0.391691089
7 BD(1)C2-O4 1270, 1271 1.993878709 - -0.921216999
8 BD(1)O4-C5 1272, 1273 1.991241280 - -0.822993575
9 BD(1)C5-H6 1274, 1275 1.992918718 - -0.535418165
10 BD(1)C5-H7 1276, 1277 1.994922923 - -0.534685929
11 BD(1)C5-H8 1278, 1279 1.994922923 - -0.534685929
12 CR(1)C1 1280 1.999264181 - -10.044435563
13 CR(1)C2 1281 1.999464339 - -10.190038415
14 CR(1)O3 1282 1.999732165 - -18.844952249
15 CR(1)O4 1283 1.999720993 - -18.974700958
16 CR(1)C5 1284 1.999245232 - -10.103705537
17 LP(1)O3 1285 1.978031937 - -0.700001216
18 LP(2)O3 1286 1.851739054 - -0.270420814
19 LP(1)O4 1287 1.965710077 - -0.579158436
20 LP(2)O4 1288 1.799069034 - -0.333939735
21 RY*(1)C1 1289 0.002732753 - 0.749616334
22 RY*(2)C1 1290 0.001338774 - 0.874637192
23 RY*(3)C1 1291 0.000511587 - 0.773801529
24 RY*(4)C1 1292 0.000467720 - 0.650245032
25 RY*(5)C1 1293 0.000330638 - 0.936791192
26 RY*(6)C1 1294 0.000217123 - 1.435578653
27 RY*(7)C1 1295 0.000116028 - 1.737566905
28 RY*(8)C1 1296 0.000024551 - 1.969080213
29 RY*(9)C1 1297 0.000006288 - 2.080198032
30 RY*(10)C1 1298 0.000005532 - 0.507115608
31 RY*(11)C1 1299 0.000000279 - 0.259116867
32 RY*(12)C1 1300 0.000001947 - 2.956151964
33 RY*(13)C1 1301 0.000003438 - 2.009802255
34 RY*(14)C1 1302 0.000000972 - 3.463255013
35 RY*(15)C1 1303 0.000004197 - 1.087642454
36 RY*(16)C1 1304 0.000000135 - 2.889181082
37 RY*(17)C1 1305 0.000000061 - 23.162723581
38 RY*(18)C1 1306 0.000000275 - 3.180525241
39 RY*(19)C1 1307 0.000004530 - 0.925416519
40 RY*(20)C1 1308 0.000003753 - 3.311473458
41 RY*(21)C1 1309 0.000003363 - 1.715070708
42 RY*(22)C1 1310 0.000002160 - 3.147430485
43 RY*(1)C2 1311 0.019414243 - 1.047141449
44 RY*(2)C2 1312 0.005788402 - 1.670357211
45 RY*(3)C2 1313 0.002251341 - 2.798118391
46 RY*(4)C2 1314 0.002203142 - 2.465852074
47 RY*(5)C2 1315 0.001127010 - 1.747630504
48 RY*(6)C2 1316 0.001045678 - 1.269000196
49 RY*(7)C2 1317 0.000433860 - 1.455946440
50 RY*(8)C2 1318 0.000255216 - 1.827839665
51 RY*(9)C2 1319 0.000164316 - 1.014513629
52 RY*(10)C2 1320 0.000119264 - 7.149606824
53 RY*(11)C2 1321 0.000034799 - 10.065874367
54 RY*(12)C2 1322 0.000032730 - 1.499812086
55 RY*(13)C2 1323 0.000010544 - 2.075923810
56 RY*(14)C2 1324 0.000001473 - 3.423326901
57 RY*(15)C2 1325 0.000001280 - 1.836102852
58 RY*(16)C2 1326 0.000000000 - 2.856791776
59 RY*(17)C2 1327 0.000000000 - 2.706447422
60 RY*(18)C2 1328 -0.000000000 - 2.833181882
61 RY*(19)C2 1329 -0.000000000 - 0.658303798
62 RY*(20)C2 1330 0.000000102 - 3.357219302
63 RY*(21)C2 1331 0.000000104 - 7.424903587
64 RY*(22)C2 1332 0.000001758 - 3.057631539
65 RY*(1)O3 1333 0.002730940 - 0.885834093
66 RY*(2)O3 1334 0.000986205 - 0.861774418
67 RY*(3)O3 1335 0.000573072 - 1.189637929
68 RY*(4)O3 1336 0.000322815 - 1.825699606
69 RY*(5)O3 1337 0.000130802 - 1.654328748
70 RY*(6)O3 1338 0.000131901 - 1.536488222
71 RY*(7)O3 1339 0.000128202 - 2.629939519
72 RY*(8)O3 1340 0.000048977 - 2.636663055
73 RY*(9)O3 1341 0.000025190 - 1.894679279
74 RY*(10)O3 1342 0.000016952 - 2.488899342
75 RY*(11)O3 1343 0.000000071 - 1.206382160
76 RY*(12)O3 1344 0.000000044 - 4.790123615
77 RY*(13)O3 1345 0.000000968 - 1.623176820
78 RY*(14)O3 1346 0.000000150 - 5.296830355
79 RY*(15)O3 1347 0.000000647 - 1.557518319
80 RY*(16)O3 1348 0.000000532 - 6.562983524
81 RY*(17)O3 1349 0.000000019 - 49.426576848
82 RY*(18)O3 1350 0.000000136 - 6.657096801
83 RY*(19)O3 1351 0.000000066 - 4.974278328
84 RY*(20)O3 1352 0.000000263 - 6.624055134
85 RY*(21)O3 1353 0.000001862 - 3.394683912
86 RY*(22)O3 1354 0.000000087 - 6.704917918
87 RY*(1)O4 1355 0.002896906 - 0.849550335
88 RY*(2)O4 1356 0.002685446 - 0.639045989
89 RY*(3)O4 1357 0.001064220 - 1.347432286
90 RY*(4)O4 1358 0.000420499 - 2.031928444
91 RY*(5)O4 1359 0.000205685 - 1.590494618
92 RY*(6)O4 1360 0.000178615 - 3.211618444
93 RY*(7)O4 1361 0.000159742 - 2.370511691
94 RY*(8)O4 1362 0.000088508 - 2.073529165
95 RY*(9)O4 1363 0.000047366 - 4.376801922
96 RY*(10)O4 1364 0.000014913 - 2.615688528
97 RY*(11)O4 1365 0.000015678 - 1.289357738
98 RY*(12)O4 1366 0.000019529 - 1.911864478
99 RY*(13)O4 1367 0.000000076 - 3.337679986
100 RY*(14)O4 1368 0.000006227 - 6.389931368
101 RY*(15)O4 1369 0.000000997 - 4.232671237
102 RY*(16)O4 1370 0.000000000 - 6.563436412
103 RY*(17)O4 1371 0.000000030 - 49.539886720
104 RY*(18)O4 1372 -0.000000000 - 2.322380432
105 RY*(19)O4 1373 -0.000000000 - 0.868210479
106 RY*(20)O4 1374 0.000000076 - 5.995899012
107 RY*(21)O4 1375 -0.000000000 - 4.934813205
108 RY*(22)O4 1376 0.000000046 - 6.854372126
109 RY*(1)C5 1377 0.003318281 - 0.993109894
110 RY*(2)C5 1378 0.001710290 - 0.939112387
111 RY*(3)C5 1379 0.001110963 - 1.707559981
112 RY*(4)C5 1380 0.000480471 - 1.406682359
113 RY*(5)C5 1381 0.000389925 - 1.183072140
114 RY*(6)C5 1382 0.000094649 - 1.612920027
115 RY*(7)C5 1383 0.000019413 - 1.437299593
116 RY*(8)C5 1384 0.000007652 - 0.407516149
117 RY*(9)C5 1385 0.000000804 - 2.738942648
118 RY*(10)C5 1386 0.000008233 - 0.556317414
119 RY*(11)C5 1387 -0.000000000 - 0.430463665
120 RY*(12)C5 1388 0.000000000 - 2.974380733
121 RY*(13)C5 1389 0.000001721 - 2.254126104
122 RY*(14)C5 1390 0.000000638 - 2.511803717
123 RY*(15)C5 1391 0.000004307 - 1.558804889
124 RY*(16)C5 1392 0.000000000 - 2.328651849
125 RY*(17)C5 1393 0.000000000 - 2.992440411
126 RY*(18)C5 1394 0.000006886 - 2.550978332
127 RY*(19)C5 1395 0.000000525 - 23.316619706
128 RY*(20)C5 1396 0.000009957 - 2.691067476
129 RY*(21)C5 1397 0.000006892 - 2.817023239
130 RY*(22)C5 1398 0.000001406 - 2.488417442
131 RY*(1)H6 1399 0.000311950 - 0.785158418
132 RY*(2)H6 1400 0.000130795 - 2.217420919
133 RY*(3)H6 1401 0.000103879 - 1.804614904
134 RY*(4)H6 1402 0.000090654 - 1.662465396
135 RY*(5)H6 1403 0.000031473 - 2.687090065
136 RY*(1)H7 1404 0.000731918 - 0.746912003
137 RY*(2)H7 1405 0.000191852 - 1.935315051
138 RY*(3)H7 1406 0.000133752 - 1.992344554
139 RY*(4)H7 1407 0.000082386 - 1.968597077
140 RY*(5)H7 1408 0.000029937 - 2.642850619
141 RY*(1)H8 1409 0.000731918 - 0.746912003
142 RY*(2)H8 1410 0.000191852 - 1.935315051
143 RY*(3)H8 1411 0.000133752 - 1.992344554
144 RY*(4)H8 1412 0.000082386 - 1.968597077
145 RY*(5)H8 1413 0.000029937 - 2.642850619
146 RY*(1)H9 1414 0.000936815 - 0.708701192
147 RY*(2)H9 1415 0.000116614 - 2.012096520
148 RY*(3)H9 1416 0.000123674 - 1.961358561
149 RY*(4)H9 1417 0.000089701 - 2.209589617
150 RY*(5)H9 1418 0.000027116 - 2.553937720
151 RY*(1)H10 1419 0.000666032 - 0.877588375
152 RY*(2)H10 1420 0.000119480 - 2.098322589
153 RY*(3)H10 1421 0.000118979 - 1.891785735
154 RY*(4)H10 1422 0.000082143 - 2.212478432
155 RY*(5)H10 1423 0.000030874 - 2.417416281
156 RY*(1)H11 1424 0.000936815 - 0.708701192
157 RY*(2)H11 1425 0.000116614 - 2.012096520
158 RY*(3)H11 1426 0.000123674 - 1.961358561
159 RY*(4)H11 1427 0.000089701 - 2.209589617
160 RY*(5)H11 1428 0.000027116 - 2.553937719
161 BD*(1)C1-C2 0.052333790 - 0.373275196
162 BD*(1)C1-H9 0.005110136 - 0.380681839
163 BD*(1)C1-H10 0.003728849 - 0.395492812
164 BD*(1)C1-H11 0.005110136 - 0.380681840
165 BD*(1)C2-O3 0.022132315 - 0.623031845
166 BD*(2)C2-O3 0.219293522 - 0.001692440
167 BD*(1)C2-O4 0.106985206 - 0.353195098
168 BD*(1)O4-C5 0.017220280 - 0.250478892
169 BD*(1)C5-H6 0.009092161 - 0.383224476
170 BD*(1)C5-H7 0.013496213 - 0.379038402
171 BD*(1)C5-H8 0.013496213 - 0.379038402

Quote

LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON