WebMO Job Summary

146465: C4H3O4(-1) hydrogen maleate, 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 C4H3O4(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -455.379948631 Hartree
Dipole Moment 2.9391 Debye
Server class (147437)
CPU time 91.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.5259999 0.18432751567
b 1.3033045 0.04347355863
c 1.0545819 0.03517706573

Partial Charges

Atom Symbol Charge
1 C -0.019357  
2 C -0.058337  
3 C 0.452778  
4 O -0.582611  
5 O -0.719723  
6 H 0.549200  
7 H 0.076022  
8 C 0.444744  
9 O -0.655235  
10 O -0.561657  
11 H 0.074176  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -18.97819
2 - 2 - -18.95152
3 - 2 - -18.94855
4 - 2 - -18.93428
5 - 2 - -10.14993
6 - 2 - -10.13296
7 - 2 - -10.05857
8 - 2 - -10.05763
9 - 2 - -0.93381
10 - 2 - -0.9052
11 - 2 - -0.84995
12 - 2 - -0.81823
13 - 2 - -0.65931
14 - 2 - -0.51581
15 - 2 - -0.44919
16 - 2 - -0.40723
17 - 2 - -0.35154
18 - 2 - -0.34366
19 - 2 - -0.2971
20 - 2 - -0.29196
21 - 2 - -0.27632
22 - 2 - -0.27121
23 - 2 - -0.26791
24 - 2 - -0.21833
25 - 2 - -0.16235
26 - 2 - -0.14876
27 - 2 - -0.1307
28 - 2 - -0.1303
29 - 2 - -0.12113
30 - 2 - -0.10967
31 - 0 - 0.07186
32 - 0 - 0.11963
33 - 0 - 0.15104
34 - 0 - 0.15646
35 - 0 - 0.17261
36 - 0 - 0.17748
37 - 0 - 0.18731
38 - 0 - 0.18784
39 - 0 - 0.2009
40 - 0 - 0.20501
41 - 0 - 0.20818
42 - 0 - 0.21819
43 - 0 - 0.23391
44 - 0 - 0.2381
45 - 0 - 0.25196
46 - 0 - 0.27109
47 - 0 - 0.28048
48 - 0 - 0.28219
49 - 0 - 0.28727
50 - 0 - 0.3216
51 - 0 - 0.3282
52 - 0 - 0.33129
53 - 0 - 0.34425
54 - 0 - 0.36426
55 - 0 - 0.37891
56 - 0 - 0.38498
57 - 0 - 0.40056
58 - 0 - 0.40262
59 - 0 - 0.40752
60 - 0 - 0.41044
61 - 0 - 0.4158
62 - 0 - 0.43432
63 - 0 - 0.44123
64 - 0 - 0.44815
65 - 0 - 0.45314
66 - 0 - 0.45731
67 - 0 - 0.48412
68 - 0 - 0.487
69 - 0 - 0.49708
70 - 0 - 0.53526
71 - 0 - 0.5495
72 - 0 - 0.5718
73 - 0 - 0.58589
74 - 0 - 0.61784
75 - 0 - 0.63368
76 - 0 - 0.64993
77 - 0 - 0.65925
78 - 0 - 0.69048
79 - 0 - 0.7136
80 - 0 - 0.71745
81 - 0 - 0.71945
82 - 0 - 0.76577
83 - 0 - 0.77048
84 - 0 - 0.77811
85 - 0 - 0.80386
86 - 0 - 0.80622
87 - 0 - 0.83121
88 - 0 - 0.84862
89 - 0 - 0.88026
90 - 0 - 0.88504
91 - 0 - 0.90682
92 - 0 - 0.9084
93 - 0 - 0.91371
94 - 0 - 0.95254
95 - 0 - 0.97497
96 - 0 - 0.99336
97 - 0 - 0.99945
98 - 0 - 1.05131
99 - 0 - 1.08345
100 - 0 - 1.1266
101 - 0 - 1.1541
102 - 0 - 1.17938
103 - 0 - 1.19648
104 - 0 - 1.21253
105 - 0 - 1.21489
106 - 0 - 1.23869
107 - 0 - 1.24623
108 - 0 - 1.26686
109 - 0 - 1.28543
110 - 0 - 1.28544
111 - 0 - 1.29239
112 - 0 - 1.33009
113 - 0 - 1.35063
114 - 0 - 1.36124
115 - 0 - 1.36814
116 - 0 - 1.37391
117 - 0 - 1.4184
118 - 0 - 1.45611
119 - 0 - 1.46248
120 - 0 - 1.47619
121 - 0 - 1.51275
122 - 0 - 1.54368
123 - 0 - 1.61263
124 - 0 - 1.63961
125 - 0 - 1.68317
126 - 0 - 1.71338
127 - 0 - 1.74282
128 - 0 - 1.76099
129 - 0 - 1.76675
130 - 0 - 1.78315
131 - 0 - 1.8298
132 - 0 - 1.83304
133 - 0 - 1.85669
134 - 0 - 1.86446
135 - 0 - 1.93094
136 - 0 - 1.9328
137 - 0 - 1.96362
138 - 0 - 2.03498
139 - 0 - 2.0655
140 - 0 - 2.07315
141 - 0 - 2.08224
142 - 0 - 2.22548
143 - 0 - 2.27491
144 - 0 - 2.27815
145 - 0 - 2.33584
146 - 0 - 2.38371
147 - 0 - 2.45339
148 - 0 - 2.47398
149 - 0 - 2.51926
150 - 0 - 2.60715
151 - 0 - 2.62679
152 - 0 - 2.66906
153 - 0 - 2.739
154 - 0 - 2.76461
155 - 0 - 2.79986
156 - 0 - 2.8434
157 - 0 - 2.85561
158 - 0 - 2.90255
159 - 0 - 2.92082
160 - 0 - 2.93669
161 - 0 - 2.99316
162 - 0 - 3.00003
163 - 0 - 3.01055
164 - 0 - 3.07326
165 - 0 - 3.14214
166 - 0 - 3.22982
167 - 0 - 3.28224
168 - 0 - 3.33409
169 - 0 - 3.34829
170 - 0 - 3.37391
171 - 0 - 3.46476
172 - 0 - 3.47427
173 - 0 - 3.49676
174 - 0 - 3.51685
175 - 0 - 3.54274
176 - 0 - 3.56097
177 - 0 - 3.58274
178 - 0 - 3.60943
179 - 0 - 3.65839
180 - 0 - 3.67028
181 - 0 - 3.67982
182 - 0 - 3.76573
183 - 0 - 3.8164
184 - 0 - 3.82402
185 - 0 - 3.83049
186 - 0 - 3.90839
187 - 0 - 3.92822
188 - 0 - 3.9664
189 - 0 - 4.05764
190 - 0 - 4.06473
191 - 0 - 4.10137
192 - 0 - 4.42478
193 - 0 - 4.52115
194 - 0 - 4.95106
195 - 0 - 5.13353
196 - 0 - 5.19152
197 - 0 - 5.19786
198 - 0 - 5.22925
199 - 0 - 5.32497
200 - 0 - 5.41543
201 - 0 - 5.42945
202 - 0 - 5.74863
203 - 0 - 5.91739
204 - 0 - 6.09051
205 - 0 - 6.24977
206 - 0 - 6.44722
207 - 0 - 6.91757
208 - 0 - 6.94063
209 - 0 - 6.97637
210 - 0 - 7.01598
211 - 0 - 7.02882
212 - 0 - 7.05212
213 - 0 - 7.16263
214 - 0 - 7.19615
215 - 0 - 7.20714
216 - 0 - 7.23011
217 - 0 - 7.24559
218 - 0 - 7.25712
219 - 0 - 7.30875
220 - 0 - 7.34832
221 - 0 - 7.38811
222 - 0 - 7.41377
223 - 0 - 7.44908
224 - 0 - 7.57148
225 - 0 - 7.59921
226 - 0 - 7.7006
227 - 0 - 23.92937
228 - 0 - 24.18617
229 - 0 - 24.25863
230 - 0 - 24.3224
231 - 0 - 50.11131
232 - 0 - 50.13115
233 - 0 - 50.20114
234 - 0 - 50.23427
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.28050  
2 C -0.24162  
3 C 0.75380  
4 O -0.70527  
5 O -0.75874  
6 H 0.48636  
7 H 0.19184  
8 C 0.76539  
9 O -0.72652  
10 O -0.67892  
11 H 0.19418  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999014569 - -9.919024003
2 C1 Val(2S) 1.009496493 - -0.077734040
3 C1 Ryd(3S) 0.004001830 - 1.064927858
4 C1 Ryd(4S) 0.000166390 - 1.766995235
5 C1 Ryd(5S) 0.000009597 - 21.802151844
6 C1 Val(2p) 1.119556781 - 0.061090683
7 C1 Ryd(4p) 0.006029112 - 1.055228495
8 C1 Ryd(3p) 0.000236496 - 0.734977118
9 C1 Ryd(5p) 0.000227477 - 3.573028067
10 C1 Val(2p) 1.127768883 - 0.059755461
11 C1 Ryd(4p) 0.005259671 - 1.120709580
12 C1 Ryd(3p) 0.000305367 - 0.575189707
13 C1 Ryd(5p) 0.000101017 - 3.413599165
14 C1 Val(2p) 1.000833875 - 0.004105207
15 C1 Ryd(4p) 0.000918261 - 0.618814385
16 C1 Ryd(3p) 0.000147643 - 0.444518696
17 C1 Ryd(5p) 0.000039149 - 2.875302332
18 C1 Ryd(3d) 0.000879512 - 1.985117707
19 C1 Ryd(4d) 0.000720215 - 3.739386960
20 C1 Ryd(3d) 0.000675032 - 1.309215600
21 C1 Ryd(4d) 0.000204827 - 3.291734789
22 C1 Ryd(3d) 0.000468323 - 1.199463175
23 C1 Ryd(4d) 0.000082172 - 3.220604122
24 C1 Ryd(3d) 0.001802573 - 1.991620241
25 C1 Ryd(4d) 0.000201737 - 3.717697593
26 C1 Ryd(3d) 0.001270147 - 1.648576143
27 C1 Ryd(4d) 0.000083600 - 3.498580921
28 C2 Cor(1S) 1.999014756 - -9.918591141
29 C2 Val(2S) 1.019138455 - -0.078488142
30 C2 Ryd(3S) 0.004297133 - 1.069169448
31 C2 Ryd(4S) 0.000165338 - 1.856233206
32 C2 Ryd(5S) 0.000009000 - 21.743074298
33 C2 Val(2p) 1.102528498 - 0.067320935
34 C2 Ryd(4p) 0.006246720 - 1.036895798
35 C2 Ryd(3p) 0.000269231 - 0.773216710
36 C2 Ryd(5p) 0.000217356 - 3.557248798
37 C2 Val(2p) 1.144551550 - 0.065333023
38 C2 Ryd(4p) 0.005848607 - 1.130434770
39 C2 Ryd(3p) 0.000297959 - 0.545619374
40 C2 Ryd(5p) 0.000100406 - 3.449918858
41 C2 Val(2p) 0.951374223 - 0.008767368
42 C2 Ryd(4p) 0.000768672 - 0.624304590
43 C2 Ryd(3p) 0.000157092 - 0.449313964
44 C2 Ryd(5p) 0.000037132 - 2.873079768
45 C2 Ryd(3d) 0.001023815 - 1.940673222
46 C2 Ryd(4d) 0.000623163 - 3.698750318
47 C2 Ryd(3d) 0.000647431 - 1.315455742
48 C2 Ryd(4d) 0.000195197 - 3.313415774
49 C2 Ryd(3d) 0.000613474 - 1.177976170
50 C2 Ryd(4d) 0.000099604 - 3.219393725
51 C2 Ryd(3d) 0.001782289 - 2.000761530
52 C2 Ryd(4d) 0.000269066 - 3.778944944
53 C2 Ryd(3d) 0.001259586 - 1.621477049
54 C2 Ryd(4d) 0.000085924 - 3.505052108
55 C3 Cor(1S) 1.999420399 - -10.017056779
56 C3 Val(2S) 0.754340376 - 0.046857985
57 C3 Ryd(4S) 0.003677760 - 1.262940060
58 C3 Ryd(3S) 0.000334679 - 1.256581708
59 C3 Ryd(5S) 0.000044077 - 21.757312841
60 C3 Val(2p) 0.842546849 - 0.128444234
61 C3 Ryd(4p) 0.014684285 - 1.412590909
62 C3 Ryd(3p) 0.000568657 - 0.582425253
63 C3 Ryd(5p) 0.000164483 - 2.476209525
64 C3 Val(2p) 0.821721823 - 0.132625404
65 C3 Ryd(4p) 0.012977262 - 1.498853942
66 C3 Ryd(3p) 0.001075437 - 0.581975920
67 C3 Ryd(5p) 0.000332071 - 2.422325872
68 C3 Val(2p) 0.784095456 - 0.040498520
69 C3 Ryd(4p) 0.001817077 - 0.973552400
70 C3 Ryd(3p) 0.000502877 - 0.385585868
71 C3 Ryd(5p) 0.000284501 - 2.548197554
72 C3 Ryd(4d) 0.002594794 - 3.645488792
73 C3 Ryd(3d) 0.000033484 - 3.336966905
74 C3 Ryd(4d) 0.001257417 - 2.951621418
75 C3 Ryd(3d) 0.000088532 - 2.475077930
76 C3 Ryd(4d) 0.001166683 - 2.953601919
77 C3 Ryd(3d) 0.000026161 - 2.552314251
78 C3 Ryd(4d) 0.001675835 - 3.689882793
79 C3 Ryd(3d) 0.000096054 - 3.488145719
80 C3 Ryd(4d) 0.000342940 - 3.095535855
81 C3 Ryd(3d) 0.000326643 - 2.872176744
82 O4 Cor(1S) 1.999761977 - -18.681101899
83 O4 Val(2S) 1.714403572 - -0.720437535
84 O4 Ryd(3S) 0.001148044 - 1.505236356
85 O4 Ryd(4S) 0.000153149 - 1.719107508
86 O4 Ryd(5S) 0.000000089 - 49.720142575
87 O4 Val(2p) 1.595696346 - -0.122659281
88 O4 Ryd(3p) 0.001180145 - 0.751206892
89 O4 Ryd(4p) 0.000069211 - 1.644933639
90 O4 Ryd(5p) 0.000084811 - 5.429129546
91 O4 Val(2p) 1.844938203 - -0.098688149
92 O4 Ryd(3p) 0.003886003 - 0.764762234
93 O4 Ryd(4p) 0.000039170 - 1.468271314
94 O4 Ryd(5p) 0.000012890 - 5.203707918
95 O4 Val(2p) 1.523257633 - -0.087934166
96 O4 Ryd(3p) 0.001081577 - 0.647532703
97 O4 Ryd(4p) 0.000044247 - 1.205853122
98 O4 Ryd(5p) 0.000005549 - 5.027229200
99 O4 Ryd(3d) 0.006308393 - 2.022997177
100 O4 Ryd(4d) 0.000075597 - 7.144635871
101 O4 Ryd(3d) 0.005160594 - 1.754134279
102 O4 Ryd(4d) 0.000044535 - 7.034567000
103 O4 Ryd(3d) 0.000368660 - 1.676705149
104 O4 Ryd(4d) 0.000005439 - 6.938156327
105 O4 Ryd(3d) 0.005531995 - 2.106650026
106 O4 Ryd(4d) 0.000047899 - 7.156428955
107 O4 Ryd(3d) 0.001955350 - 1.880732886
108 O4 Ryd(4d) 0.000010988 - 7.049290274
109 O5 Cor(1S) 1.999739966 - -18.728930215
110 O5 Val(2S) 1.702481028 - -0.723796418
111 O5 Ryd(3S) 0.001857054 - 1.291952012
112 O5 Ryd(4S) 0.000300137 - 1.735886178
113 O5 Ryd(5S) 0.000000318 - 49.742476847
114 O5 Val(2p) 1.757624048 - -0.114094880
115 O5 Ryd(3p) 0.002798153 - 0.962690797
116 O5 Ryd(4p) 0.000577242 - 1.556622064
117 O5 Ryd(5p) 0.000003416 - 5.361624280
118 O5 Val(2p) 1.586559016 - -0.141384138
119 O5 Ryd(3p) 0.001383116 - 0.689385036
120 O5 Ryd(4p) 0.000250522 - 1.391069540
121 O5 Ryd(5p) 0.000095586 - 5.449075944
122 O5 Val(2p) 1.685442026 - -0.119125535
123 O5 Ryd(3p) 0.002287097 - 0.588524223
124 O5 Ryd(4p) 0.000318215 - 1.177196288
125 O5 Ryd(5p) 0.000007373 - 5.087160116
126 O5 Ryd(3d) 0.004370696 - 1.967553154
127 O5 Ryd(4d) 0.000057071 - 7.126624101
128 O5 Ryd(3d) 0.000276963 - 1.622636147
129 O5 Ryd(4d) 0.000010780 - 6.936206477
130 O5 Ryd(3d) 0.004388892 - 1.736922468
131 O5 Ryd(4d) 0.000042251 - 7.005959145
132 O5 Ryd(3d) 0.005648764 - 2.218032129
133 O5 Ryd(4d) 0.000046884 - 7.257909304
134 O5 Ryd(3d) 0.002144260 - 1.946122727
135 O5 Ryd(4d) 0.000028007 - 7.081723878
136 H6 Val(1S) 0.509002507 - 0.256729505
137 H6 Ryd(3S) 0.002840489 - 2.179717285
138 H6 Ryd(2S) 0.000096534 - 1.705517713
139 H6 Ryd(2p) 0.001167001 - 3.573699848
140 H6 Ryd(2p) 0.000243059 - 2.411736703
141 H6 Ryd(2p) 0.000288073 - 2.222105049
142 H7 Val(1S) 0.805844847 - 0.164996603
143 H7 Ryd(2S) 0.001488104 - 1.055278439
144 H7 Ryd(3S) 0.000139861 - 2.135213733
145 H7 Ryd(2p) 0.000121339 - 2.648363436
146 H7 Ryd(2p) 0.000368040 - 2.946687138
147 H7 Ryd(2p) 0.000201216 - 1.973292979
148 C8 Cor(1S) 1.999394592 - -10.034224540
149 C8 Val(2S) 0.762144898 - 0.026751694
150 C8 Ryd(4S) 0.003611388 - 1.232980847
151 C8 Ryd(3S) 0.000289954 - 1.144948154
152 C8 Ryd(5S) 0.000047333 - 21.830436752
153 C8 Val(2p) 0.819507137 - 0.121543418
154 C8 Ryd(4p) 0.014862194 - 1.404650903
155 C8 Ryd(3p) 0.000492580 - 0.592649165
156 C8 Ryd(5p) 0.000157208 - 2.515768402
157 C8 Val(2p) 0.837870184 - 0.109724791
158 C8 Ryd(4p) 0.010660896 - 1.521763747
159 C8 Ryd(3p) 0.001118975 - 0.604894269
160 C8 Ryd(5p) 0.000340061 - 2.332129606
161 C8 Val(2p) 0.774015162 - 0.024864876
162 C8 Ryd(4p) 0.001808130 - 0.957112160
163 C8 Ryd(3p) 0.000516660 - 0.381265132
164 C8 Ryd(5p) 0.000284551 - 2.537180341
165 C8 Ryd(4d) 0.002649127 - 3.656835859
166 C8 Ryd(3d) 0.000040786 - 3.365973242
167 C8 Ryd(4d) 0.001501590 - 2.962844774
168 C8 Ryd(3d) 0.000087538 - 2.494049711
169 C8 Ryd(4d) 0.000980616 - 2.869214352
170 C8 Ryd(3d) 0.000032745 - 2.549008574
171 C8 Ryd(4d) 0.001407314 - 3.670343091
172 C8 Ryd(3d) 0.000099756 - 3.468721568
173 C8 Ryd(4d) 0.000360824 - 3.070183229
174 C8 Ryd(3d) 0.000322815 - 2.896529055
175 O9 Cor(1S) 1.999733353 - -18.754852971
176 O9 Val(2S) 1.678588432 - -0.748711722
177 O9 Ryd(3S) 0.002177336 - 1.229588779
178 O9 Ryd(4S) 0.000268738 - 1.685510988
179 O9 Ryd(5S) 0.000000279 - 49.802949419
180 O9 Val(2p) 1.655024509 - -0.143372828
181 O9 Ryd(3p) 0.002469383 - 0.921624925
182 O9 Ryd(4p) 0.000514169 - 1.671140527
183 O9 Ryd(5p) 0.000011010 - 5.373630197
184 O9 Val(2p) 1.630608680 - -0.169250797
185 O9 Ryd(3p) 0.001405023 - 0.669135124
186 O9 Ryd(4p) 0.000210252 - 1.422656360
187 O9 Ryd(5p) 0.000091549 - 5.237010152
188 O9 Val(2p) 1.733997051 - -0.149868876
189 O9 Ryd(3p) 0.002241177 - 0.549869548
190 O9 Ryd(4p) 0.000276736 - 1.284311015
191 O9 Ryd(5p) 0.000014403 - 4.958574169
192 O9 Ryd(3d) 0.005496701 - 1.980561724
193 O9 Ryd(4d) 0.000042863 - 7.117758412
194 O9 Ryd(3d) 0.000299041 - 1.592350099
195 O9 Ryd(4d) 0.000011071 - 6.913379230
196 O9 Ryd(3d) 0.004318101 - 1.696770948
197 O9 Ryd(4d) 0.000037799 - 6.963920467
198 O9 Ryd(3d) 0.005693887 - 2.169721540
199 O9 Ryd(4d) 0.000043517 - 7.208230882
200 O9 Ryd(3d) 0.002925254 - 1.925016166
201 O9 Ryd(4d) 0.000019768 - 7.050794732
202 O10 Cor(1S) 1.999755343 - -18.694664981
203 O10 Val(2S) 1.709642873 - -0.736486270
204 O10 Ryd(3S) 0.001301730 - 1.582898358
205 O10 Ryd(4S) 0.000115371 - 1.599900510
206 O10 Ryd(5S) 0.000000092 - 49.708462961
207 O10 Val(2p) 1.570800039 - -0.143278867
208 O10 Ryd(3p) 0.000939525 - 0.760446491
209 O10 Ryd(4p) 0.000081146 - 1.524406327
210 O10 Ryd(5p) 0.000081516 - 5.542472070
211 O10 Val(2p) 1.868022444 - -0.111283846
212 O10 Ryd(3p) 0.004145243 - 0.785562102
213 O10 Ryd(4p) 0.000036087 - 1.360814531
214 O10 Ryd(5p) 0.000007869 - 5.219823427
215 O10 Val(2p) 1.502938827 - -0.102627512
216 O10 Ryd(3p) 0.000936577 - 0.655059648
217 O10 Ryd(4p) 0.000043316 - 1.126427487
218 O10 Ryd(5p) 0.000005390 - 5.063728130
219 O10 Ryd(3d) 0.006283023 - 1.965831508
220 O10 Ryd(4d) 0.000094164 - 7.133700354
221 O10 Ryd(3d) 0.005509748 - 1.752284591
222 O10 Ryd(4d) 0.000042856 - 7.030489265
223 O10 Ryd(3d) 0.000143259 - 1.649880109
224 O10 Ryd(4d) 0.000006446 - 6.909829660
225 O10 Ryd(3d) 0.005908186 - 2.147850665
226 O10 Ryd(4d) 0.000034403 - 7.141933240
227 O10 Ryd(3d) 0.002034259 - 1.866918377
228 O10 Ryd(4d) 0.000010824 - 7.031910879
229 H11 Val(1S) 0.803373327 - 0.162338793
230 H11 Ryd(2S) 0.001605082 - 1.068431814
231 H11 Ryd(3S) 0.000135678 - 2.114071709
232 H11 Ryd(2p) 0.000158847 - 2.695000100
233 H11 Ryd(2p) 0.000331084 - 2.895534039
234 H11 Ryd(2p) 0.000219281 - 1.972442187

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(40.76%)p1.45(59.11%)d0.00(0.13%) 1.007521781 - 0.067218352
2 BD(1)C2(C1) 2s(40.41%)p1.47(59.46%)d0.00(0.14%) 0.996816755 - 0.074011649
3 BD(2)C1(C2) 1s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.001762321 - 0.003170524
4 BD(2)C2(C1) 2s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.952184286 - 0.008233146
5 BD(1)C1(C8) 1s(31.66%)p2.15(68.23%)d0.00(0.11%) 1.070600410 - -0.006119958
6 BD(1)C8(C1) 8s(36.04%)p1.77(63.90%)d0.00(0.06%) 0.989117068 - 0.022224861
7 BD(1)C1(H11) 1s(27.62%)p2.62(72.32%)d0.00(0.06%) 1.185706338 - 0.002422722
8 BD(1)H11(C1) 11s(99.96%)p0.00(0.04%) 0.803704081 - 0.164943005
9 BD(1)C2(C3) 2s(32.14%)p2.11(67.76%)d0.00(0.10%) 1.093240453 - -0.005897226
10 BD(1)C3(C2) 3s(34.39%)p1.91(65.55%)d0.00(0.07%) 0.974875817 - 0.037055480
11 BD(1)C2(H7) 2s(27.51%)p2.63(72.42%)d0.00(0.07%) 1.183333110 - 0.006602378
12 BD(1)H7(C2) 7s(99.96%)p0.00(0.04%) 0.806173013 - 0.167514587
13 BD(1)C3(O4) 3s(33.64%)p1.97(66.26%)d0.00(0.10%) 0.725350773 - 0.166701805
14 BD(1)O4(C3) 4s(39.21%)p1.54(60.31%)d0.01(0.48%) 1.303452873 - -0.300524508
15 BD(2)C3(O4) 3s(0.00%)p1.00(99.83%)d0.00(0.17%) 0.785401640 - 0.039876525
16 BD(2)O4(C3) 4s(0.00%)p1.00(99.66%)d0.00(0.34%) 1.528593949 - -0.090127070
17 BD(1)C3(O5) 3s(31.77%)p2.14(68.12%)d0.00(0.11%) 0.724291057 - 0.134556062
18 BD(1)O5(C3) 5s(35.30%)p1.82(64.28%)d0.01(0.42%) 1.335493529 - -0.300170683
19 BD(1)H6(O9) 6s(99.86%)p0.00(0.14%) 0.508298430 - 0.266328286
20 BD(1)O9(H6) 9s(24.90%)p3.00(74.77%)d0.01(0.32%) 1.663686294 - -0.311086645
21 BD(1)C8(O9) 8s(30.28%)p2.30(69.61%)d0.00(0.11%) 0.717078172 - 0.107590313
22 BD(1)O9(C8) 9s(34.85%)p1.86(64.75%)d0.01(0.40%) 1.350937830 - -0.331566586
23 BD(1)C8(O10) 8s(33.49%)p1.98(66.41%)d0.00(0.10%) 0.719352532 - 0.158291234
24 BD(1)O10(C8) 10s(39.81%)p1.50(59.70%)d0.01(0.50%) 1.300874999 - -0.321475271
25 BD(2)C8(O10) 8s(0.00%)p1.00(99.83%)d0.00(0.17%) 0.775441003 - 0.024455818
26 BD(2)O10(C8) 10s(0.00%)p1.00(99.65%)d0.00(0.35%) 1.508385126 - -0.104883834
27 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999013695 - -9.919472369
28 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999013886 - -9.919017059
29 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999422445 - -10.016950300
30 CR(1)O4 s(100.00%)p0.00(0.00%) 1.999760317 - -18.682376721
31 CR(1)O5 s(100.00%)p0.00(0.00%) 1.999739557 - -18.729011657
32 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999397604 - -10.034161629
33 CR(1)O9 s(100.00%)p0.00(0.00%) 1.999732771 - -18.755786857
34 CR(1)O10 s(100.00%)p0.00(0.00%) 1.999753652 - -18.695952361
35 LP(1)O4 s(60.76%)p0.64(39.16%)d0.00(0.08%) 1.980500628 - -0.540069560
36 LP(2)O4 s(0.01%)p1.00(99.70%)d0.00(0.30%) 1.886479992 - -0.096893765
37 LP(1)O5 s(45.37%)p1.20(54.52%)d0.00(0.11%) 1.962135502 - -0.428682840
38 LP(2)O5 s(19.30%)p4.17(80.48%)d0.01(0.21%) 1.763252766 - -0.249527137
39 LP(3)O5 s(0.00%)p1.00(99.74%)d0.00(0.26%) 1.690242982 - -0.121065504
40 LP(1)O9 s(40.21%)p1.48(59.66%)d0.00(0.13%) 1.965614867 - -0.418523853
41 LP(2)O9 s(0.00%)p1.00(99.75%)d0.00(0.25%) 1.738836126 - -0.151952199
42 LP(1)O10 s(60.17%)p0.66(39.75%)d0.00(0.08%) 1.981051965 - -0.552710095
43 LP(2)O10 s(0.00%)p1.00(99.69%)d0.00(0.31%) 1.882374178 - -0.112427014
44 RY*(1)C1 s(0.45%)p99.99(91.06%)d18.78(8.49%) 0.006423312 - 1.315034772
45 RY*(2)C1 s(12.46%)p6.71(83.60%)d0.32(3.94%) 0.004575805 - 1.094122266
46 RY*(3)C1 s(67.99%)p0.25(17.30%)d0.22(14.71%) 0.002007567 - 1.282627221
47 RY*(4)C1 s(0.00%)p1.00(1.80%)d54.66(98.20%) 0.000824438 - 1.006100799
48 RY*(5)C1 s(0.00%)p1.00(89.92%)d0.11(10.08%) 0.000487651 - 0.621378821
49 RY*(6)C1 s(15.89%)p1.70(27.07%)d3.59(57.04%) 0.000479604 - 2.600128885
50 RY*(7)C1 s(3.28%)p10.77(35.30%)d18.74(61.42%) 0.000301138 - 1.290560031
51 RY*(8)C1 s(0.00%)p1.00(25.42%)d2.93(74.58%) 0.000245439 - 1.349454417
52 RY*(9)C1 s(27.37%)p0.21(5.69%)d2.45(66.94%) 0.000225900 - 1.820391998
53 RY*(10)C1 s(3.01%)p19.14(57.53%)d13.13(39.47%) 0.000101990 - 1.630379277
54 RY*(11)C1 s(3.97%)p9.47(37.59%)d14.72(58.44%) 0.000073860 - 3.499621638
55 RY*(12)C1 s(0.00%)p1.00(1.95%)d50.33(98.05%) 0.000049433 - 3.037906338
56 RY*(13)C1 s(7.32%)p6.44(47.16%)d6.22(45.52%) 0.000050161 - 1.772511757
57 RY*(14)C1 s(21.74%)p2.37(51.53%)d1.23(26.73%) 0.000024265 - 2.510087651
58 RY*(15)C1 s(29.64%)p1.65(48.80%)d0.73(21.57%) 0.000004976 - 2.857352693
59 RY*(16)C1 s(0.00%)p1.00(78.95%)d0.27(21.05%) -0.000000000 - 0.698563030
60 RY*(17)C1 s(0.00%)p1.00(99.51%)d0.00(0.49%) 0.000000000 - 2.878970490
61 RY*(18)C1 s(0.00%)p1.00(2.50%)d39.01(97.50%) 0.000000000 - 3.368213889
62 RY*(19)C1 s(93.96%)p0.04(3.49%)d0.03(2.55%) 0.000003249 - 20.613583809
63 RY*(20)C1 s(5.58%)p8.36(46.68%)d8.55(47.73%) 0.000005587 - 2.919376093
64 RY*(21)C1 s(2.48%)p17.21(42.64%)d22.15(54.88%) 0.000009011 - 3.003665020
65 RY*(22)C1 s(4.83%)p1.02(4.90%)d18.71(90.27%) 0.000002818 - 3.458382875
66 RY*(1)C2 s(1.63%)p55.54(90.77%)d4.65(7.59%) 0.006913733 - 1.306566883
67 RY*(2)C2 s(7.94%)p11.08(87.98%)d0.51(4.08%) 0.004765390 - 1.090475777
68 RY*(3)C2 s(72.60%)p0.20(14.60%)d0.18(12.80%) 0.002288958 - 1.209615719
69 RY*(4)C2 s(0.00%)p1.00(5.61%)d16.83(94.39%) 0.000897721 - 0.949421685
70 RY*(5)C2 s(14.91%)p1.56(23.31%)d4.14(61.78%) 0.000513491 - 2.611819574
71 RY*(6)C2 s(0.00%)p1.00(88.25%)d0.13(11.75%) 0.000444851 - 0.655683615
72 RY*(7)C2 s(2.33%)p16.98(39.62%)d24.87(58.04%) 0.000344906 - 1.347798200
73 RY*(8)C2 s(0.00%)p1.00(19.48%)d4.13(80.52%) 0.000319531 - 1.325775356
74 RY*(9)C2 s(26.73%)p0.15(3.88%)d2.60(69.39%) 0.000234762 - 1.811152922
75 RY*(10)C2 s(1.55%)p39.82(61.60%)d23.83(36.86%) 0.000095542 - 1.501154788
76 RY*(11)C2 s(2.95%)p13.10(38.72%)d19.74(58.33%) 0.000069325 - 3.579968660
77 RY*(12)C2 s(0.00%)p1.00(2.78%)d34.98(97.22%) 0.000046436 - 3.122593383
78 RY*(13)C2 s(12.99%)p3.07(39.91%)d3.63(47.10%) 0.000048603 - 1.663355756
79 RY*(14)C2 s(16.65%)p3.75(62.49%)d1.25(20.86%) 0.000021083 - 2.477690472
80 RY*(15)C2 s(4.37%)p2.87(12.51%)d19.04(83.12%) 0.000014889 - 3.949160989
81 RY*(16)C2 s(0.00%)p1.00(84.02%)d0.19(15.98%) -0.000000000 - 0.606265853
82 RY*(17)C2 s(0.00%)p1.00(99.32%)d0.01(0.68%) -0.000000000 - 2.892493325
83 RY*(18)C2 s(0.00%)p1.00(0.58%)d99.99(99.42%) 0.000000000 - 3.421240738
84 RY*(19)C2 s(40.35%)p0.67(27.06%)d0.81(32.59%) 0.000005383 - 2.695776624
85 RY*(20)C2 s(93.22%)p0.02(1.53%)d0.06(5.25%) 0.000002258 - 20.867232358
86 RY*(21)C2 s(0.84%)p90.97(76.15%)d27.49(23.01%) 0.000005570 - 2.316416617
87 RY*(22)C2 s(0.88%)p22.89(20.23%)d89.30(78.89%) 0.000000756 - 3.259160026
88 RY*(1)C3 s(0.68%)p99.99(98.57%)d1.11(0.75%) 0.016803431 - 1.494085635
89 RY*(2)C3 s(15.65%)p4.89(76.52%)d0.50(7.83%) 0.010145828 - 1.505162470
90 RY*(3)C3 s(12.60%)p2.66(33.55%)d4.27(53.85%) 0.003597662 - 2.121709391
91 RY*(4)C3 s(0.00%)p1.00(1.35%)d73.33(98.65%) 0.002803446 - 2.866473780
92 RY*(5)C3 s(3.83%)p1.15(4.42%)d23.97(91.76%) 0.001368388 - 3.367087806
93 RY*(6)C3 s(0.00%)p1.00(47.92%)d1.09(52.08%) 0.000971851 - 1.414125435
94 RY*(7)C3 s(61.95%)p0.51(31.48%)d0.11(6.57%) 0.000550802 - 1.536174147
95 RY*(8)C3 s(26.76%)p2.33(62.25%)d0.41(10.99%) 0.000310546 - 1.345447287
96 RY*(9)C3 s(14.02%)p1.50(21.07%)d4.63(64.90%) 0.000093202 - 4.813195449
97 RY*(10)C3 s(27.65%)p2.18(60.32%)d0.43(12.03%) 0.000074490 - 2.246079820
98 RY*(11)C3 s(0.00%)p1.00(68.24%)d0.47(31.76%) 0.000060467 - 1.429539853
99 RY*(12)C3 s(24.77%)p1.87(46.36%)d1.17(28.87%) 0.000031197 - 4.550638679
100 RY*(13)C3 s(65.28%)p0.45(29.06%)d0.09(5.66%) 0.000005837 - 15.066908450
101 RY*(14)C3 s(8.92%)p9.48(84.61%)d0.72(6.47%) 0.000013610 - 2.566463287
102 RY*(15)C3 s(0.00%)p1.00(91.07%)d0.10(8.93%) 0.000000238 - 0.834825730
103 RY*(16)C3 s(0.00%)p1.00(3.64%)d26.45(96.36%) 0.000000787 - 2.926233756
104 RY*(17)C3 s(2.05%)p12.33(25.24%)d35.52(72.71%) 0.000010222 - 3.122394228
105 RY*(18)C3 s(0.00%)p1.00(3.24%)d29.86(96.76%) 0.000000094 - 2.807104802
106 RY*(19)C3 s(0.71%)p14.49(10.36%)d99.99(88.93%) 0.000002485 - 3.111566054
107 RY*(20)C3 s(1.96%)p1.95(3.81%)d48.18(94.24%) 0.000008943 - 3.380623413
108 RY*(21)C3 s(0.00%)p1.00(84.70%)d0.18(15.30%) 0.000000181 - 2.562269982
109 RY*(22)C3 s(33.37%)p0.37(12.46%)d1.62(54.17%) 0.000001173 - 3.121384519
110 RY*(1)O4 s(2.72%)p34.67(94.41%)d1.05(2.87%) 0.003860824 - 0.978030143
111 RY*(2)O4 s(0.00%)p1.00(91.79%)d0.09(8.21%) 0.001259041 - 0.995642905
112 RY*(3)O4 s(64.54%)p0.31(20.21%)d0.24(15.25%) 0.000525485 - 1.351531289
113 RY*(4)O4 s(38.32%)p1.09(41.74%)d0.52(19.94%) 0.000421070 - 1.903415809
114 RY*(5)O4 s(7.10%)p6.03(42.82%)d7.05(50.08%) 0.000143794 - 2.137705617
115 RY*(6)O4 s(0.00%)p1.00(13.98%)d6.15(86.02%) 0.000099448 - 1.679920027
116 RY*(7)O4 s(29.10%)p0.58(16.75%)d1.86(54.15%) 0.000082210 - 2.084370756
117 RY*(8)O4 s(15.28%)p3.33(50.88%)d2.21(33.84%) 0.000041899 - 2.421157107
118 RY*(9)O4 s(29.83%)p1.08(32.11%)d1.28(38.05%) 0.000017540 - 1.830214379
119 RY*(10)O4 s(0.00%)p1.00(88.95%)d0.12(11.05%) 0.000015492 - 1.152826529
120 RY*(11)O4 s(99.95%)p0.00(0.05%)d0.00(0.00%) 0.000000011 - 49.742240443
121 RY*(12)O4 s(0.00%)p1.00(99.88%)d0.00(0.12%) 0.000000017 - 5.164940212
122 RY*(13)O4 s(1.22%)p78.34(95.27%)d2.89(3.51%) 0.000000693 - 5.043737442
123 RY*(14)O4 s(1.03%)p2.40(2.48%)d93.30(96.48%) 0.000000691 - 6.708933706
124 RY*(15)O4 s(0.00%)p1.00(2.29%)d42.58(97.71%) 0.000000282 - 1.726892778
125 RY*(16)O4 s(0.00%)p1.00(3.02%)d32.11(96.98%) 0.000000000 - 6.768846336
126 RY*(17)O4 s(1.30%)p72.14(93.96%)d3.64(4.74%) 0.000002305 - 4.322206030
127 RY*(18)O4 s(0.00%)p1.00(0.43%)d99.99(99.57%) 0.000000004 - 6.797301897
128 RY*(19)O4 s(0.03%)p99.99(99.86%)d3.42(0.10%) 0.000008188 - 1.499552042
129 RY*(20)O4 s(0.95%)p0.95(0.91%)d99.99(98.14%) 0.000000435 - 6.656043356
130 RY*(21)O4 s(8.58%)p1.07(9.18%)d9.59(82.24%) 0.000004668 - 1.890132844
131 RY*(22)O4 s(0.05%)p3.77(0.21%)d99.99(99.74%) 0.000000208 - 6.994939899
132 RY*(1)O5 s(30.11%)p2.22(66.74%)d0.10(3.14%) 0.003305815 - 1.103925421
133 RY*(2)O5 s(0.00%)p1.00(93.12%)d0.07(6.88%) 0.002259035 - 0.735556016
134 RY*(3)O5 s(35.56%)p0.87(30.99%)d0.94(33.45%) 0.000786271 - 1.410569637
135 RY*(4)O5 s(8.14%)p9.38(76.44%)d1.89(15.42%) 0.000557861 - 0.939747255
136 RY*(5)O5 s(47.79%)p0.46(21.83%)d0.64(30.37%) 0.000365876 - 2.040302443
137 RY*(6)O5 s(0.00%)p1.00(74.66%)d0.34(25.34%) 0.000147783 - 1.808220809
138 RY*(7)O5 s(4.81%)p16.88(81.20%)d2.91(13.98%) 0.000146386 - 2.390808157
139 RY*(8)O5 s(0.00%)p1.00(5.47%)d17.27(94.53%) 0.000123425 - 1.879146111
140 RY*(9)O5 s(8.22%)p4.09(33.60%)d7.07(58.17%) 0.000085462 - 2.865142722
141 RY*(10)O5 s(18.93%)p1.42(26.84%)d2.86(54.23%) 0.000047936 - 2.265341723
142 RY*(11)O5 s(33.76%)p0.42(14.19%)d1.54(52.05%) 0.000021285 - 2.112746067
143 RY*(12)O5 s(0.62%)p99.99(63.25%)d58.53(36.13%) 0.000014286 - 4.652134549
144 RY*(13)O5 s(99.86%)p0.00(0.12%)d0.00(0.03%) 0.000000023 - 49.593123472
145 RY*(14)O5 s(4.29%)p0.87(3.75%)d21.46(91.96%) 0.000000544 - 6.360598797
146 RY*(15)O5 s(0.16%)p99.99(98.85%)d6.14(0.99%) 0.000001255 - 5.274415470
147 RY*(16)O5 s(0.00%)p1.00(0.38%)d99.99(99.62%) 0.000000060 - 6.637828452
148 RY*(17)O5 s(0.00%)p1.00(18.94%)d4.28(81.06%) 0.000000020 - 1.614456144
149 RY*(18)O5 s(0.00%)p1.00(8.75%)d10.43(91.25%) 0.000000218 - 6.378537132
150 RY*(19)O5 s(0.55%)p99.99(74.60%)d45.04(24.85%) 0.000007685 - 1.384762140
151 RY*(20)O5 s(4.97%)p1.02(5.09%)d18.09(89.94%) 0.000002087 - 6.529130997
152 RY*(21)O5 s(0.00%)p1.00(98.93%)d0.01(1.07%) 0.000000074 - 5.102800170
153 RY*(22)O5 s(2.25%)p1.43(3.21%)d41.99(94.53%) 0.000001160 - 6.855185807
154 RY*(1)H6 s(79.82%)p0.25(20.18%) 0.003529386 - 2.489563960
155 RY*(2)H6 s(17.60%)p4.68(82.40%) 0.001263946 - 3.230634545
156 RY*(3)H6 s(0.00%)p1.00(100.00%) 0.000288073 - 2.222105049
157 RY*(4)H6 s(28.39%)p2.52(71.61%) 0.000199061 - 2.260993952
158 RY*(5)H6 s(74.33%)p0.35(25.67%) 0.000058767 - 1.879880310
159 RY*(1)H7 s(99.37%)p0.01(0.63%) 0.001500066 - 1.066535030
160 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000201216 - 1.973292979
161 RY*(3)H7 s(67.89%)p0.47(32.11%) 0.000174556 - 2.461203720
162 RY*(4)H7 s(31.26%)p2.20(68.74%) 0.000067722 - 2.420060761
163 RY*(5)H7 s(1.52%)p64.58(98.48%) 0.000046834 - 2.835225250
164 RY*(1)C8 s(3.98%)p23.92(95.26%)d0.19(0.76%) 0.014703085 - 1.477490219
165 RY*(2)C8 s(11.84%)p6.74(79.77%)d0.71(8.40%) 0.010131322 - 1.548984104
166 RY*(3)C8 s(5.88%)p6.56(38.58%)d9.45(55.54%) 0.003231122 - 2.177097411
167 RY*(4)C8 s(0.00%)p1.00(3.62%)d26.62(96.38%) 0.002633451 - 2.750820862
168 RY*(5)C8 s(7.01%)p0.72(5.07%)d12.54(87.92%) 0.001246287 - 3.188445575
169 RY*(6)C8 s(0.00%)p1.00(43.17%)d1.32(56.83%) 0.001075850 - 1.486629345
170 RY*(7)C8 s(62.10%)p0.50(30.91%)d0.11(7.00%) 0.000523477 - 1.455881339
171 RY*(8)C8 s(30.58%)p1.89(57.73%)d0.38(11.68%) 0.000335022 - 1.259467459
172 RY*(9)C8 s(27.36%)p2.22(60.79%)d0.43(11.85%) 0.000090427 - 1.548359814
173 RY*(10)C8 s(13.21%)p1.84(24.27%)d4.73(62.52%) 0.000095429 - 5.939559600
174 RY*(11)C8 s(0.00%)p1.00(66.27%)d0.51(33.73%) 0.000075083 - 1.324258210
175 RY*(12)C8 s(23.78%)p2.16(51.25%)d1.05(24.97%) 0.000031331 - 3.145809940
176 RY*(13)C8 s(2.53%)p35.30(89.14%)d3.30(8.34%) 0.000016133 - 1.975803768
177 RY*(14)C8 s(37.62%)p0.74(27.83%)d0.92(34.54%) 0.000014275 - 11.203425688
178 RY*(15)C8 s(0.97%)p3.52(3.40%)d99.07(95.63%) 0.000010617 - 3.279120234
179 RY*(16)C8 s(0.00%)p1.00(1.54%)d64.06(98.46%) 0.000000902 - 2.913562801
180 RY*(17)C8 s(0.00%)p1.00(87.44%)d0.14(12.56%) 0.000000334 - 2.567089389
181 RY*(18)C8 s(0.00%)p1.00(2.08%)d47.16(97.92%) 0.000000238 - 2.885100148
182 RY*(19)C8 s(52.27%)p0.07(3.42%)d0.85(44.31%) 0.000001700 - 9.309602006
183 RY*(20)C8 s(0.00%)p1.00(96.05%)d0.04(3.95%) 0.000000130 - 0.823623347
184 RY*(21)C8 s(0.46%)p34.58(15.89%)d99.99(83.65%) 0.000001192 - 3.077062264
185 RY*(22)C8 s(20.62%)p0.81(16.77%)d3.04(62.61%) 0.000001226 - 2.692549054
186 RY*(1)O9 s(37.73%)p1.54(58.18%)d0.11(4.09%) 0.003178926 - 1.097812570
187 RY*(2)O9 s(0.00%)p1.00(92.21%)d0.08(7.79%) 0.002056919 - 0.734570241
188 RY*(3)O9 s(25.46%)p1.16(29.64%)d1.76(44.90%) 0.000857867 - 1.413408327
189 RY*(4)O9 s(14.59%)p5.00(72.98%)d0.85(12.43%) 0.000537471 - 1.102906239
190 RY*(5)O9 s(36.86%)p1.04(38.35%)d0.67(24.79%) 0.000426806 - 1.832245896
191 RY*(6)O9 s(0.00%)p1.00(62.51%)d0.60(37.49%) 0.000164761 - 1.494317177
192 RY*(7)O9 s(6.81%)p9.38(63.83%)d4.31(29.36%) 0.000165405 - 2.054701848
193 RY*(8)O9 s(0.00%)p1.00(24.00%)d3.17(76.00%) 0.000137060 - 2.032091932
194 RY*(9)O9 s(9.03%)p4.64(41.90%)d5.44(49.07%) 0.000076473 - 2.998280199
195 RY*(10)O9 s(17.45%)p2.21(38.61%)d2.52(43.94%) 0.000055966 - 2.233929429
196 RY*(11)O9 s(25.77%)p1.24(32.00%)d1.64(42.23%) 0.000014739 - 2.265562649
197 RY*(12)O9 s(15.39%)p4.32(66.49%)d1.18(18.12%) 0.000020056 - 2.834630636
198 RY*(13)O9 s(1.42%)p37.49(53.35%)d31.78(45.22%) 0.000016158 - 4.091757669
199 RY*(14)O9 s(1.66%)p3.02(5.01%)d56.39(93.34%) 0.000000284 - 6.634270015
200 RY*(15)O9 s(99.84%)p0.00(0.15%)d0.00(0.01%) 0.000000020 - 49.654511435
201 RY*(16)O9 s(0.00%)p1.00(1.28%)d76.95(98.72%) 0.000000156 - 6.545038379
202 RY*(17)O9 s(0.00%)p1.00(12.99%)d6.70(87.01%) 0.000000059 - 1.627132348
203 RY*(18)O9 s(0.00%)p1.00(7.43%)d12.47(92.57%) 0.000000250 - 6.470658367
204 RY*(19)O9 s(0.00%)p1.00(99.84%)d0.00(0.16%) 0.000000048 - 5.057450353
205 RY*(20)O9 s(5.64%)p0.83(4.67%)d15.91(89.69%) 0.000001293 - 6.130652779
206 RY*(21)O9 s(0.35%)p99.99(92.62%)d19.85(7.02%) 0.000000659 - 4.278700599
207 RY*(22)O9 s(2.04%)p1.49(3.03%)d46.54(94.93%) 0.000000818 - 6.842735260
208 RY*(1)O10 s(2.41%)p39.19(94.54%)d1.26(3.04%) 0.003936610 - 0.984784500
209 RY*(2)O10 s(0.00%)p1.00(91.28%)d0.10(8.72%) 0.001093471 - 1.038050620
210 RY*(3)O10 s(89.87%)p0.05(4.90%)d0.06(5.22%) 0.000594656 - 1.849587314
211 RY*(4)O10 s(10.86%)p5.67(61.59%)d2.54(27.55%) 0.000371943 - 1.249719026
212 RY*(5)O10 s(4.46%)p9.33(41.63%)d12.08(53.90%) 0.000160433 - 2.115295690
213 RY*(6)O10 s(0.00%)p1.00(12.41%)d7.06(87.59%) 0.000132671 - 1.682620627
214 RY*(7)O10 s(31.21%)p0.46(14.23%)d1.75(54.56%) 0.000087894 - 2.054230561
215 RY*(8)O10 s(11.40%)p5.01(57.14%)d2.76(31.47%) 0.000048685 - 2.324658087
216 RY*(9)O10 s(0.00%)p1.00(90.49%)d0.11(9.51%) 0.000014732 - 1.093238254
217 RY*(10)O10 s(29.37%)p1.13(33.08%)d1.28(37.55%) 0.000021188 - 1.898231551
218 RY*(11)O10 s(99.95%)p0.00(0.04%)d0.00(0.00%) 0.000000016 - 49.706908395
219 RY*(12)O10 s(0.00%)p1.00(99.74%)d0.00(0.26%) 0.000000024 - 5.140727294
220 RY*(13)O10 s(3.54%)p26.50(93.91%)d0.72(2.55%) 0.000007069 - 1.372365307
221 RY*(14)O10 s(2.02%)p1.27(2.57%)d47.24(95.41%) 0.000000992 - 6.519633629
222 RY*(15)O10 s(0.00%)p1.00(2.80%)d34.68(97.20%) 0.000000389 - 1.709367874
223 RY*(16)O10 s(0.00%)p1.00(3.47%)d27.79(96.53%) 0.000000000 - 6.758324382
224 RY*(17)O10 s(0.56%)p99.99(97.55%)d3.38(1.89%) 0.000000881 - 5.207194033
225 RY*(18)O10 s(0.00%)p1.00(0.16%)d99.99(99.84%) 0.000000006 - 6.767626161
226 RY*(19)O10 s(2.81%)p32.73(91.98%)d1.85(5.21%) 0.000002429 - 4.387208270
227 RY*(20)O10 s(0.75%)p1.54(1.16%)d99.99(98.10%) 0.000000361 - 6.822644721
228 RY*(21)O10 s(10.74%)p0.59(6.31%)d7.72(82.95%) 0.000006012 - 1.892855005
229 RY*(22)O10 s(0.06%)p4.03(0.24%)d99.99(99.70%) 0.000000172 - 6.984466488
230 RY*(1)H11 s(99.52%)p0.00(0.48%) 0.001615766 - 1.073552441
231 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000219281 - 1.972442187
232 RY*(3)H11 s(69.72%)p0.43(30.28%) 0.000166360 - 2.439640993
233 RY*(4)H11 s(24.95%)p3.01(75.05%) 0.000069691 - 2.460566573
234 RY*(5)H11 s(5.85%)p16.09(94.15%) 0.000048119 - 2.796673443

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.987958181 - -0.636468579
2 BD(2)C1-C2 3, 4 1.899826699 - -0.154904590
3 BD(1)C1-C8 5, 6 1.984415563 - -0.520978823
4 BD(1)C1-H11 7, 8 1.974426462 - -0.387320771
5 BD(1)C2-C3 9, 10 1.983718182 - -0.502485015
6 BD(1)C2-H7 11, 12 1.974838853 - -0.384687644
7 BD(1)C3-O4 13, 14 1.994852138 - -0.870317919
8 BD(2)C3-O4 15, 16 1.971533439 - -0.207371115
9 BD(1)C3-O5 17, 18 1.995390410 - -0.810003685
10 BD(1)H6-O9 19, 20 1.974317574 - -0.507937509
11 BD(1)C8-O9 21, 22 1.995795648 - -0.811817735
12 BD(1)C8-O10 23, 24 1.994958079 - -0.898841516
13 BD(2)C8-O10 25, 26 1.974548938 - -0.225688613
14 CR(1)C1 27 1.999013695 - -9.919472369
15 CR(1)C2 28 1.999013886 - -9.919017059
16 CR(1)C3 29 1.999422445 - -10.016950300
17 CR(1)O4 30 1.999760316 - -18.682376711
18 CR(1)O5 31 1.999739557 - -18.729011657
19 CR(1)C8 32 1.999397604 - -10.034161629
20 CR(1)O9 33 1.999732771 - -18.755786857
21 CR(1)O10 34 1.999753652 - -18.695952361
22 LP(1)O4 35 1.980500627 - -0.540069560
23 LP(2)O4 36 1.886479992 - -0.096893765
24 LP(1)O5 37 1.962135502 - -0.428682840
25 LP(2)O5 38 1.763252765 - -0.249527137
26 LP(3)O5 39 1.690242982 - -0.121065504
27 LP(1)O9 40 1.965614866 - -0.418523853
28 LP(2)O9 41 1.738836126 - -0.151952199
29 LP(1)O10 42 1.981051965 - -0.552710095
30 LP(2)O10 43 1.882374178 - -0.112427014
31 RY*(1)C1 44 0.006423312 - 1.315034772
32 RY*(2)C1 45 0.004575805 - 1.094122266
33 RY*(3)C1 46 0.002007567 - 1.282627221
34 RY*(4)C1 47 0.000824438 - 1.006100799
35 RY*(5)C1 48 0.000487651 - 0.621378821
36 RY*(6)C1 49 0.000479604 - 2.600128885
37 RY*(7)C1 50 0.000301138 - 1.290560031
38 RY*(8)C1 51 0.000245439 - 1.349454417
39 RY*(9)C1 52 0.000225900 - 1.820391998
40 RY*(10)C1 53 0.000101990 - 1.630379277
41 RY*(11)C1 54 0.000073860 - 3.499621638
42 RY*(12)C1 55 0.000049433 - 3.037906338
43 RY*(13)C1 56 0.000050161 - 1.772511757
44 RY*(14)C1 57 0.000024265 - 2.510087651
45 RY*(15)C1 58 0.000004976 - 2.857352693
46 RY*(16)C1 59 0.000000000 - 0.698563030
47 RY*(17)C1 60 0.000000000 - 2.878970490
48 RY*(18)C1 61 0.000000000 - 3.368213889
49 RY*(19)C1 62 0.000003249 - 20.613583809
50 RY*(20)C1 63 0.000005587 - 2.919376093
51 RY*(21)C1 64 0.000009011 - 3.003665020
52 RY*(22)C1 65 0.000002818 - 3.458382875
53 RY*(1)C2 66 0.006913733 - 1.306566883
54 RY*(2)C2 67 0.004765390 - 1.090475777
55 RY*(3)C2 68 0.002288958 - 1.209615719
56 RY*(4)C2 69 0.000897721 - 0.949421685
57 RY*(5)C2 70 0.000513491 - 2.611819574
58 RY*(6)C2 71 0.000444851 - 0.655683615
59 RY*(7)C2 72 0.000344906 - 1.347798200
60 RY*(8)C2 73 0.000319531 - 1.325775356
61 RY*(9)C2 74 0.000234762 - 1.811152922
62 RY*(10)C2 75 0.000095542 - 1.501154788
63 RY*(11)C2 76 0.000069325 - 3.579968660
64 RY*(12)C2 77 0.000046436 - 3.122593383
65 RY*(13)C2 78 0.000048603 - 1.663355756
66 RY*(14)C2 79 0.000021083 - 2.477690472
67 RY*(15)C2 80 0.000014889 - 3.949160989
68 RY*(16)C2 81 -0.000000000 - 0.606265853
69 RY*(17)C2 82 -0.000000000 - 2.892493325
70 RY*(18)C2 83 -0.000000000 - 3.421240738
71 RY*(19)C2 84 0.000005383 - 2.695776624
72 RY*(20)C2 85 0.000002258 - 20.867232358
73 RY*(21)C2 86 0.000005570 - 2.316416617
74 RY*(22)C2 87 0.000000756 - 3.259160026
75 RY*(1)C3 88 0.016803431 - 1.494085635
76 RY*(2)C3 89 0.010145828 - 1.505162470
77 RY*(3)C3 90 0.003597662 - 2.121709391
78 RY*(4)C3 91 0.002803446 - 2.866473780
79 RY*(5)C3 92 0.001368388 - 3.367087806
80 RY*(6)C3 93 0.000971851 - 1.414125435
81 RY*(7)C3 94 0.000550802 - 1.536174147
82 RY*(8)C3 95 0.000310546 - 1.345447287
83 RY*(9)C3 96 0.000093202 - 4.813195449
84 RY*(10)C3 97 0.000074490 - 2.246079820
85 RY*(11)C3 98 0.000060467 - 1.429539853
86 RY*(12)C3 99 0.000031197 - 4.550638679
87 RY*(13)C3 100 0.000005837 - 15.066908450
88 RY*(14)C3 101 0.000013610 - 2.566463287
89 RY*(15)C3 102 0.000000238 - 0.834825730
90 RY*(16)C3 103 0.000000787 - 2.926233756
91 RY*(17)C3 104 0.000010222 - 3.122394228
92 RY*(18)C3 105 0.000000094 - 2.807104802
93 RY*(19)C3 106 0.000002485 - 3.111566054
94 RY*(20)C3 107 0.000008943 - 3.380623413
95 RY*(21)C3 108 0.000000181 - 2.562269982
96 RY*(22)C3 109 0.000001173 - 3.121384519
97 RY*(1)O4 110 0.003860824 - 0.978030143
98 RY*(2)O4 111 0.001259041 - 0.995642905
99 RY*(3)O4 112 0.000525485 - 1.351531289
100 RY*(4)O4 113 0.000421070 - 1.903415809
101 RY*(5)O4 114 0.000143794 - 2.137705617
102 RY*(6)O4 115 0.000099448 - 1.679920027
103 RY*(7)O4 116 0.000082210 - 2.084370756
104 RY*(8)O4 117 0.000041899 - 2.421157107
105 RY*(9)O4 118 0.000017540 - 1.830214379
106 RY*(10)O4 119 0.000015492 - 1.152826529
107 RY*(11)O4 120 0.000000011 - 49.742240443
108 RY*(12)O4 121 0.000000017 - 5.164940212
109 RY*(13)O4 122 0.000000693 - 5.043737442
110 RY*(14)O4 123 0.000000691 - 6.708933706
111 RY*(15)O4 124 0.000000282 - 1.726892778
112 RY*(16)O4 125 0.000000000 - 6.768846336
113 RY*(17)O4 126 0.000002305 - 4.322206030
114 RY*(18)O4 127 0.000000004 - 6.797301897
115 RY*(19)O4 128 0.000008188 - 1.499552042
116 RY*(20)O4 129 0.000000435 - 6.656043356
117 RY*(21)O4 130 0.000004668 - 1.890132844
118 RY*(22)O4 131 0.000000208 - 6.994939899
119 RY*(1)O5 132 0.003305815 - 1.103925421
120 RY*(2)O5 133 0.002259035 - 0.735556016
121 RY*(3)O5 134 0.000786271 - 1.410569637
122 RY*(4)O5 135 0.000557861 - 0.939747255
123 RY*(5)O5 136 0.000365876 - 2.040302443
124 RY*(6)O5 137 0.000147783 - 1.808220809
125 RY*(7)O5 138 0.000146386 - 2.390808157
126 RY*(8)O5 139 0.000123425 - 1.879146111
127 RY*(9)O5 140 0.000085462 - 2.865142722
128 RY*(10)O5 141 0.000047936 - 2.265341723
129 RY*(11)O5 142 0.000021285 - 2.112746067
130 RY*(12)O5 143 0.000014286 - 4.652134549
131 RY*(13)O5 144 0.000000023 - 49.593123472
132 RY*(14)O5 145 0.000000544 - 6.360598797
133 RY*(15)O5 146 0.000001255 - 5.274415470
134 RY*(16)O5 147 0.000000060 - 6.637828452
135 RY*(17)O5 148 0.000000020 - 1.614456144
136 RY*(18)O5 149 0.000000218 - 6.378537132
137 RY*(19)O5 150 0.000007685 - 1.384762140
138 RY*(20)O5 151 0.000002087 - 6.529130997
139 RY*(21)O5 152 0.000000074 - 5.102800170
140 RY*(22)O5 153 0.000001160 - 6.855185807
141 RY*(1)H6 154 0.003529386 - 2.489563960
142 RY*(2)H6 155 0.001263946 - 3.230634545
143 RY*(3)H6 156 0.000288073 - 2.222105049
144 RY*(4)H6 157 0.000199061 - 2.260993952
145 RY*(5)H6 158 0.000058767 - 1.879880310
146 RY*(1)H7 159 0.001500066 - 1.066535030
147 RY*(2)H7 160 0.000201216 - 1.973292979
148 RY*(3)H7 161 0.000174556 - 2.461203720
149 RY*(4)H7 162 0.000067722 - 2.420060761
150 RY*(5)H7 163 0.000046834 - 2.835225250
151 RY*(1)C8 164 0.014703085 - 1.477490219
152 RY*(2)C8 165 0.010131322 - 1.548984104
153 RY*(3)C8 166 0.003231122 - 2.177097411
154 RY*(4)C8 167 0.002633451 - 2.750820862
155 RY*(5)C8 168 0.001246287 - 3.188445575
156 RY*(6)C8 169 0.001075850 - 1.486629345
157 RY*(7)C8 170 0.000523477 - 1.455881339
158 RY*(8)C8 171 0.000335022 - 1.259467459
159 RY*(9)C8 172 0.000090427 - 1.548359814
160 RY*(10)C8 173 0.000095429 - 5.939559600
161 RY*(11)C8 174 0.000075083 - 1.324258210
162 RY*(12)C8 175 0.000031331 - 3.145809940
163 RY*(13)C8 176 0.000016133 - 1.975803768
164 RY*(14)C8 177 0.000014275 - 11.203425688
165 RY*(15)C8 178 0.000010617 - 3.279120234
166 RY*(16)C8 179 0.000000902 - 2.913562801
167 RY*(17)C8 180 0.000000334 - 2.567089389
168 RY*(18)C8 181 0.000000238 - 2.885100148
169 RY*(19)C8 182 0.000001700 - 9.309602006
170 RY*(20)C8 183 0.000000130 - 0.823623347
171 RY*(21)C8 184 0.000001192 - 3.077062264
172 RY*(22)C8 185 0.000001226 - 2.692549054
173 RY*(1)O9 186 0.003178926 - 1.097812570
174 RY*(2)O9 187 0.002056919 - 0.734570241
175 RY*(3)O9 188 0.000857867 - 1.413408327
176 RY*(4)O9 189 0.000537471 - 1.102906239
177 RY*(5)O9 190 0.000426806 - 1.832245896
178 RY*(6)O9 191 0.000164761 - 1.494317177
179 RY*(7)O9 192 0.000165405 - 2.054701848
180 RY*(8)O9 193 0.000137060 - 2.032091932
181 RY*(9)O9 194 0.000076473 - 2.998280199
182 RY*(10)O9 195 0.000055966 - 2.233929429
183 RY*(11)O9 196 0.000014739 - 2.265562649
184 RY*(12)O9 197 0.000020056 - 2.834630636
185 RY*(13)O9 198 0.000016158 - 4.091757669
186 RY*(14)O9 199 0.000000284 - 6.634270015
187 RY*(15)O9 200 0.000000020 - 49.654511435
188 RY*(16)O9 201 0.000000156 - 6.545038379
189 RY*(17)O9 202 0.000000059 - 1.627132348
190 RY*(18)O9 203 0.000000250 - 6.470658367
191 RY*(19)O9 204 0.000000048 - 5.057450353
192 RY*(20)O9 205 0.000001293 - 6.130652779
193 RY*(21)O9 206 0.000000659 - 4.278700599
194 RY*(22)O9 207 0.000000818 - 6.842735260
195 RY*(1)O10 208 0.003936610 - 0.984784500
196 RY*(2)O10 209 0.001093471 - 1.038050620
197 RY*(3)O10 210 0.000594656 - 1.849587314
198 RY*(4)O10 211 0.000371943 - 1.249719026
199 RY*(5)O10 212 0.000160433 - 2.115295690
200 RY*(6)O10 213 0.000132671 - 1.682620627
201 RY*(7)O10 214 0.000087894 - 2.054230561
202 RY*(8)O10 215 0.000048685 - 2.324658087
203 RY*(9)O10 216 0.000014732 - 1.093238254
204 RY*(10)O10 217 0.000021188 - 1.898231551
205 RY*(11)O10 218 0.000000016 - 49.706908395
206 RY*(12)O10 219 0.000000024 - 5.140727294
207 RY*(13)O10 220 0.000007069 - 1.372365307
208 RY*(14)O10 221 0.000000992 - 6.519633629
209 RY*(15)O10 222 0.000000389 - 1.709367874
210 RY*(16)O10 223 0.000000000 - 6.758324382
211 RY*(17)O10 224 0.000000881 - 5.207194033
212 RY*(18)O10 225 0.000000006 - 6.767626161
213 RY*(19)O10 226 0.000002429 - 4.387208270
214 RY*(20)O10 227 0.000000361 - 6.822644721
215 RY*(21)O10 228 0.000006012 - 1.892855005
216 RY*(22)O10 229 0.000000172 - 6.984466488
217 RY*(1)H11 230 0.001615766 - 1.073552441
218 RY*(2)H11 231 0.000219281 - 1.972442187
219 RY*(3)H11 232 0.000166360 - 2.439640993
220 RY*(4)H11 233 0.000069691 - 2.460566573
221 RY*(5)H11 234 0.000048119 - 2.796673443
222 BD*(1)C1-C2 0.016380353 - 0.777698580
223 BD*(2)C1-C2 0.054119908 - 0.166308260
224 BD*(1)C1-C8 0.075301915 - 0.537083727
225 BD*(1)C1-H11 0.014983957 - 0.554686497
226 BD*(1)C2-C3 0.084398088 - 0.533643269
227 BD*(1)C2-H7 0.014667270 - 0.558804609
228 BD*(1)C3-O4 0.033951508 - 0.736495216
229 BD*(2)C3-O4 0.342462150 - 0.157120569
230 BD*(1)C3-O5 0.064394175 - 0.644389065
231 BD*(1)H6-O9 0.197667149 - 0.463179151
232 BD*(1)C8-O9 0.072220353 - 0.587841461
233 BD*(1)C8-O10 0.025269451 - 0.735657478
234 BD*(2)C8-O10 0.309277192 - 0.145260597

Quote

ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES.