WebMO Job Summary

385052: C3H5O(+1) propynylium, 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 C3H5O(1+)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -192.307633566 Hartree
Dipole Moment 1.7122 Debye
Server class (386635)
CPU time 94.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 27.0885267 0.90357598989
b 4.6172405 0.15401456497
c 4.1519347 0.13849363415

Partial Charges

Atom Symbol Charge
1 C -0.258852  
2 C -0.378777  
3 H 0.191151  
4 H 0.182970  
5 H 0.182970  
6 C 0.597754  
7 O 0.008059  
8 H 0.237362  
9 H 0.237362  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.50975
2 - 2 - -10.60815
3 - 2 - -10.4747
4 - 2 - -10.394
5 - 2 - -1.45016
6 - 2 - -1.07893
7 - 2 - -0.91131
8 - 2 - -0.82277
9 - 2 - -0.77352
10 - 2 - -0.77203
11 - 2 - -0.74408
12 - 2 - -0.69336
13 - 2 - -0.63421
14 - 2 - -0.60611
15 - 2 - -0.59707
16 - 0 - -0.30232
17 - 0 - -0.30045
18 - 0 - -0.19739
19 - 0 - -0.13064
20 - 0 - -0.12892
21 - 0 - -0.12512
22 - 0 - -0.10006
23 - 0 - -0.0836
24 - 0 - -0.07204
25 - 0 - -0.06953
26 - 0 - -0.06532
27 - 0 - -0.06208
28 - 0 - -0.04612
29 - 0 - -0.03197
30 - 0 - -0.02822
31 - 0 - 0.00041
32 - 0 - 0.02038
33 - 0 - 0.02902
34 - 0 - 0.03812
35 - 0 - 0.07868
36 - 0 - 0.08429
37 - 0 - 0.10197
38 - 0 - 0.11881
39 - 0 - 0.12543
40 - 0 - 0.13981
41 - 0 - 0.19022
42 - 0 - 0.21418
43 - 0 - 0.2162
44 - 0 - 0.25978
45 - 0 - 0.27229
46 - 0 - 0.29703
47 - 0 - 0.31444
48 - 0 - 0.33819
49 - 0 - 0.34564
50 - 0 - 0.3841
51 - 0 - 0.39672
52 - 0 - 0.39957
53 - 0 - 0.40242
54 - 0 - 0.41702
55 - 0 - 0.4634
56 - 0 - 0.49421
57 - 0 - 0.50904
58 - 0 - 0.5302
59 - 0 - 0.55102
60 - 0 - 0.62604
61 - 0 - 0.6299
62 - 0 - 0.67438
63 - 0 - 0.6945
64 - 0 - 0.78436
65 - 0 - 0.81479
66 - 0 - 0.84225
67 - 0 - 0.84568
68 - 0 - 0.8673
69 - 0 - 0.9259
70 - 0 - 0.95901
71 - 0 - 0.98529
72 - 0 - 1.00071
73 - 0 - 1.04313
74 - 0 - 1.12194
75 - 0 - 1.15495
76 - 0 - 1.25057
77 - 0 - 1.3156
78 - 0 - 1.32088
79 - 0 - 1.43198
80 - 0 - 1.45614
81 - 0 - 1.50696
82 - 0 - 1.53492
83 - 0 - 1.61472
84 - 0 - 1.70097
85 - 0 - 1.79184
86 - 0 - 1.87524
87 - 0 - 1.89341
88 - 0 - 1.92424
89 - 0 - 1.95914
90 - 0 - 1.99335
91 - 0 - 2.05325
92 - 0 - 2.09371
93 - 0 - 2.14381
94 - 0 - 2.15533
95 - 0 - 2.18822
96 - 0 - 2.22361
97 - 0 - 2.31991
98 - 0 - 2.39813
99 - 0 - 2.45657
100 - 0 - 2.50011
101 - 0 - 2.53448
102 - 0 - 2.57079
103 - 0 - 2.60332
104 - 0 - 2.60415
105 - 0 - 2.77869
106 - 0 - 2.89444
107 - 0 - 2.91813
108 - 0 - 2.94279
109 - 0 - 2.96231
110 - 0 - 3.02642
111 - 0 - 3.06135
112 - 0 - 3.1042
113 - 0 - 3.18535
114 - 0 - 3.19069
115 - 0 - 3.208
116 - 0 - 3.25009
117 - 0 - 3.26153
118 - 0 - 3.29675
119 - 0 - 3.32125
120 - 0 - 3.42194
121 - 0 - 3.51635
122 - 0 - 3.95472
123 - 0 - 4.01296
124 - 0 - 4.01326
125 - 0 - 4.08712
126 - 0 - 4.16805
127 - 0 - 4.77296
128 - 0 - 4.78682
129 - 0 - 5.74785
130 - 0 - 6.41291
131 - 0 - 6.41779
132 - 0 - 6.81113
133 - 0 - 6.82851
134 - 0 - 6.92603
135 - 0 - 23.61111
136 - 0 - 23.7458
137 - 0 - 23.94067
138 - 0 - 49.72374
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.57472  
2 C -0.55239  
3 H 0.25700  
4 H 0.23800  
5 H 0.23800  
6 C 0.96889  
7 O -0.21289  
8 H 0.31905  
9 H 0.31905  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999129714 - -10.338995795
2 C1 Val(2S) 1.097437983 - -0.539140615
3 C1 Ryd(3S) 0.000948191 - 0.723611602
4 C1 Ryd(4S) 0.000274207 - 1.105109070
5 C1 Ryd(5S) 0.000003835 - 22.590062307
6 C1 Val(2p) 1.163446553 - -0.394345328
7 C1 Ryd(3p) 0.000450230 - 0.413518869
8 C1 Ryd(4p) 0.000203366 - 0.620164506
9 C1 Ryd(5p) 0.000042365 - 2.236280152
10 C1 Val(2p) 1.029831905 - -0.381035984
11 C1 Ryd(3p) 0.000687279 - 0.492493668
12 C1 Ryd(4p) 0.000280463 - 0.713330638
13 C1 Ryd(5p) 0.000100836 - 2.250695096
14 C1 Val(2p) 1.272632646 - -0.393489330
15 C1 Ryd(3p) 0.000940776 - 0.502428084
16 C1 Ryd(4p) 0.000118947 - 0.535229423
17 C1 Ryd(5p) 0.000021365 - 2.390582639
18 C1 Ryd(3d) 0.001777784 - 1.590145562
19 C1 Ryd(4d) 0.000093551 - 3.181728589
20 C1 Ryd(3d) 0.001488736 - 1.211417754
21 C1 Ryd(4d) 0.000053886 - 3.059974690
22 C1 Ryd(3d) 0.001424005 - 0.978205350
23 C1 Ryd(4d) 0.000139180 - 2.739656757
24 C1 Ryd(3d) 0.000940943 - 1.160363242
25 C1 Ryd(4d) 0.000266957 - 2.933028406
26 C1 Ryd(3d) 0.001965357 - 1.349874105
27 C1 Ryd(4d) 0.000017654 - 3.005194073
28 C2 Cor(1S) 1.999306363 - -10.257235828
29 C2 Val(2S) 1.116959518 - -0.492450773
30 C2 Ryd(3S) 0.001155840 - 0.525876450
31 C2 Ryd(4S) 0.000128663 - 0.677526094
32 C2 Ryd(5S) 0.000000831 - 23.053815699
33 C2 Val(2p) 1.149591757 - -0.312855625
34 C2 Ryd(4p) 0.001449308 - 0.341968178
35 C2 Ryd(3p) 0.000146814 - 0.107501203
36 C2 Ryd(5p) 0.000052653 - 2.957750466
37 C2 Val(2p) 1.029743835 - -0.315361743
38 C2 Ryd(4p) 0.001825880 - 0.343784958
39 C2 Ryd(3p) 0.000380867 - 0.149362131
40 C2 Ryd(5p) 0.000057231 - 2.947634532
41 C2 Val(2p) 1.243983856 - -0.316528090
42 C2 Ryd(4p) 0.001589307 - 0.349675733
43 C2 Ryd(3p) 0.000082741 - 0.081195135
44 C2 Ryd(5p) 0.000006556 - 2.968849501
45 C2 Ryd(3d) 0.001450415 - 1.549527936
46 C2 Ryd(4d) 0.000030774 - 2.971046302
47 C2 Ryd(3d) 0.001864970 - 1.468003521
48 C2 Ryd(4d) 0.000026341 - 2.942613408
49 C2 Ryd(3d) 0.000261526 - 1.188944218
50 C2 Ryd(4d) 0.000160449 - 2.590250707
51 C2 Ryd(3d) 0.000293877 - 1.264917974
52 C2 Ryd(4d) 0.000118765 - 2.692064187
53 C2 Ryd(3d) 0.001697386 - 1.438483168
54 C2 Ryd(4d) 0.000025517 - 2.876679581
55 H3 Val(1S) 0.742015987 - -0.150813157
56 H3 Ryd(2S) 0.000386639 - 0.751790607
57 H3 Ryd(3S) 0.000080257 - 1.629083398
58 H3 Ryd(2p) 0.000136597 - 2.082535072
59 H3 Ryd(2p) 0.000247288 - 2.350974853
60 H3 Ryd(2p) 0.000128454 - 1.728649954
61 H4 Val(1S) 0.760984106 - -0.157484713
62 H4 Ryd(2S) 0.000417145 - 0.524848799
63 H4 Ryd(3S) 0.000098547 - 1.874243780
64 H4 Ryd(2p) 0.000170354 - 2.070038404
65 H4 Ryd(2p) 0.000122885 - 1.808441472
66 H4 Ryd(2p) 0.000203284 - 2.316613121
67 H5 Val(1S) 0.760984106 - -0.157484713
68 H5 Ryd(2S) 0.000417145 - 0.524848799
69 H5 Ryd(3S) 0.000098547 - 1.874243780
70 H5 Ryd(2p) 0.000170354 - 2.070038404
71 H5 Ryd(2p) 0.000122885 - 1.808441472
72 H5 Ryd(2p) 0.000203284 - 2.316613121
73 C6 Cor(1S) 1.999461460 - -10.485301266
74 C6 Val(2S) 0.868341780 - -0.483666024
75 C6 Ryd(3S) 0.008121636 - 0.635802340
76 C6 Ryd(4S) 0.000173502 - 1.700604010
77 C6 Ryd(5S) 0.000048433 - 20.530094151
78 C6 Val(2p) 0.702965167 - -0.342137391
79 C6 Ryd(4p) 0.004719720 - 0.742930403
80 C6 Ryd(3p) 0.000330814 - 0.205519826
81 C6 Ryd(5p) 0.000087152 - 2.031910448
82 C6 Val(2p) 0.790364557 - -0.253631044
83 C6 Ryd(4p) 0.009884389 - 1.057320920
84 C6 Ryd(3p) 0.000807457 - 0.281734964
85 C6 Ryd(5p) 0.000085985 - 2.009608566
86 C6 Val(2p) 0.640966323 - -0.406887918
87 C6 Ryd(4p) 0.000144132 - 0.534308127
88 C6 Ryd(3p) 0.000280277 - 0.189660310
89 C6 Ryd(5p) 0.000049360 - 2.065858804
90 C6 Ryd(4d) 0.000796600 - 3.093888364
91 C6 Ryd(3d) 0.000065487 - 2.358126001
92 C6 Ryd(4d) 0.000568202 - 2.408890068
93 C6 Ryd(3d) 0.000113412 - 1.722098837
94 C6 Ryd(4d) 0.000995436 - 2.554005080
95 C6 Ryd(3d) 0.000041827 - 2.073774185
96 C6 Ryd(4d) 0.001363165 - 2.789463279
97 C6 Ryd(3d) 0.000033995 - 2.463276183
98 C6 Ryd(4d) 0.000225993 - 2.537613584
99 C6 Ryd(3d) 0.000072741 - 1.819795747
100 O7 Cor(1S) 1.999704138 - -19.207907871
101 O7 Val(2S) 1.691192373 - -1.248111900
102 O7 Ryd(4S) 0.002897030 - 1.851156850
103 O7 Ryd(3S) 0.000021974 - 0.699596545
104 O7 Ryd(5S) 0.000001758 - 49.222389373
105 O7 Val(2p) 1.487460416 - -0.618115252
106 O7 Ryd(3p) 0.000355423 - 0.399114556
107 O7 Ryd(4p) 0.000092072 - 1.133925447
108 O7 Ryd(5p) 0.000014477 - 4.536348030
109 O7 Val(2p) 1.564067315 - -0.645566852
110 O7 Ryd(3p) 0.000744263 - 0.440349375
111 O7 Ryd(4p) 0.000194290 - 1.423395589
112 O7 Ryd(5p) 0.000036812 - 4.754136602
113 O7 Val(2p) 1.436287857 - -0.598723511
114 O7 Ryd(3p) 0.000454658 - 0.360095358
115 O7 Ryd(4p) 0.000019714 - 0.905924591
116 O7 Ryd(5p) 0.000005395 - 4.390363060
117 O7 Ryd(3d) 0.009518941 - 1.720378561
118 O7 Ryd(4d) 0.000013129 - 6.612893614
119 O7 Ryd(3d) 0.002311890 - 1.242872058
120 O7 Ryd(4d) 0.000006961 - 6.391387596
121 O7 Ryd(3d) 0.005750067 - 1.324595249
122 O7 Ryd(4d) 0.000028954 - 6.478772185
123 O7 Ryd(3d) 0.008367449 - 1.452131044
124 O7 Ryd(4d) 0.000033930 - 6.559078722
125 O7 Ryd(3d) 0.003301573 - 1.386377241
126 O7 Ryd(4d) 0.000005190 - 6.426721393
127 H8 Val(1S) 0.679651727 - -0.199588922
128 H8 Ryd(2S) 0.000643682 - 0.441917807
129 H8 Ryd(3S) 0.000093673 - 1.877464905
130 H8 Ryd(2p) 0.000206973 - 2.096800885
131 H8 Ryd(2p) 0.000127720 - 1.825737100
132 H8 Ryd(2p) 0.000228389 - 2.249078422
133 H9 Val(1S) 0.679651727 - -0.199588922
134 H9 Ryd(2S) 0.000643682 - 0.441917807
135 H9 Ryd(3S) 0.000093673 - 1.877464905
136 H9 Ryd(2p) 0.000206973 - 2.096800885
137 H9 Ryd(2p) 0.000127720 - 1.825737100
138 H9 Ryd(2p) 0.000228389 - 2.249078422

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.54%)p2.27(69.36%)d0.00(0.10%) 1.094042296 - -0.417033517
2 BD(1)C2(C1) 2s(25.66%)p2.89(74.21%)d0.00(0.13%) 0.849982053 - -0.335357537
3 BD(1)C1(C6) 1s(22.38%)p3.46(77.39%)d0.01(0.23%) 0.955706589 - -0.403175472
4 BD(1)C6(C1) 6s(60.63%)p0.65(39.36%)d0.00(0.01%) 1.056688225 - -0.459869972
5 BD(1)C1(H8) 1s(23.56%)p3.24(76.29%)d0.01(0.15%) 1.261097325 - -0.435951225
6 BD(1)H8(C1) 8s(99.96%)p0.00(0.04%) 0.679910547 - -0.197580492
7 BD(1)C1(H9) 1s(23.56%)p3.24(76.29%)d0.01(0.15%) 1.261097325 - -0.435951225
8 BD(1)H9(C1) 9s(99.96%)p0.00(0.04%) 0.679910547 - -0.197580492
9 BD(1)C2(H3) 2s(23.92%)p3.18(75.97%)d0.00(0.11%) 1.235084591 - -0.358554745
10 BD(1)H3(C2) 3s(99.97%)p0.00(0.03%) 0.742268351 - -0.149147018
11 BD(1)C2(H4) 2s(25.25%)p2.96(74.63%)d0.00(0.12%) 1.232199345 - -0.363205864
12 BD(1)H4(C2) 4s(99.97%)p0.00(0.03%) 0.761209822 - -0.156034534
13 BD(1)C2(H5) 2s(25.25%)p2.96(74.63%)d0.00(0.12%) 1.232199345 - -0.363205864
14 BD(1)H5(C2) 5s(99.97%)p0.00(0.03%) 0.761209822 - -0.156034534
15 BD(1)C6(O7) 6s(39.61%)p1.52(60.27%)d0.00(0.11%) 0.671781003 - -0.167473227
16 BD(1)O7(C6) 7s(44.86%)p1.21(54.42%)d0.02(0.71%) 1.338877400 - -0.873368893
17 BD(2)C6(O7) 6s(0.06%)p99.99(99.76%)d3.33(0.19%) 0.641042165 - -0.401239172
18 BD(2)O7(C6) 7s(0.12%)p99.99(99.34%)d4.60(0.54%) 1.444162544 - -0.603370087
19 BD(3)C6(O7) 6s(0.00%)p1.00(99.81%)d0.00(0.19%) 0.641812864 - -0.402251662
20 BD(3)O7(C6) 7s(0.00%)p1.00(99.46%)d0.01(0.54%) 1.444326165 - -0.603026011
21 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999125742 - -10.339619011
22 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999293531 - -10.256827585
23 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999462025 - -10.485247869
24 CR(1)O7 s(100.00%)p0.00(0.00%) 1.999702231 - -19.209477851
25 LP(1)O7 s(54.99%)p0.82(44.84%)d0.00(0.18%) 1.981930334 - -1.031268444
26 RY*(1)C1 s(0.00%)p1.00(63.55%)d0.57(36.45%) 0.001171746 - 0.810950336
27 RY*(2)C1 s(22.93%)p1.24(28.53%)d2.12(48.55%) 0.000884250 - 1.169261723
28 RY*(3)C1 s(31.63%)p1.06(33.65%)d1.10(34.72%) 0.000462210 - 1.596080563
29 RY*(4)C1 s(2.46%)p33.08(81.30%)d6.61(16.24%) 0.000417689 - 1.209825306
30 RY*(5)C1 s(14.02%)p5.53(77.58%)d0.60(8.41%) 0.000321767 - 1.287433939
31 RY*(6)C1 s(9.10%)p5.85(53.23%)d4.14(37.67%) 0.000143660 - 2.015385242
32 RY*(7)C1 s(0.00%)p1.00(26.24%)d2.81(73.76%) 0.000142423 - 1.860757544
33 RY*(8)C1 s(31.60%)p0.72(22.83%)d1.44(45.58%) 0.000088927 - 1.057746289
34 RY*(9)C1 s(23.46%)p2.60(61.10%)d0.66(15.44%) 0.000005992 - 0.623626217
35 RY*(10)C1 s(4.04%)p22.96(92.85%)d0.77(3.11%) 0.000001276 - 1.665037128
36 RY*(11)C1 s(0.00%)p1.00(53.69%)d0.86(46.31%) 0.000000000 - 1.785055582
37 RY*(12)C1 s(0.00%)p1.00(98.94%)d0.01(1.06%) 0.000000000 - 2.340251074
38 RY*(13)C1 s(98.42%)p0.01(0.84%)d0.01(0.74%) 0.000000813 - 22.188138677
39 RY*(14)C1 s(25.68%)p0.48(12.23%)d2.42(62.09%) 0.000000582 - 2.604891551
40 RY*(15)C1 s(0.00%)p1.00(13.29%)d6.53(86.71%) 0.000000000 - 1.820458648
41 RY*(16)C1 s(0.00%)p1.00(40.84%)d1.45(59.16%) 0.000000000 - 2.068694225
42 RY*(17)C1 s(0.00%)p1.00(3.67%)d26.28(96.33%) 0.000000000 - 0.730163494
43 RY*(18)C1 s(19.44%)p3.46(67.21%)d0.69(13.35%) 0.000003810 - 1.167253257
44 RY*(19)C1 s(0.90%)p20.12(18.00%)d90.61(81.10%) 0.000000565 - 1.294478672
45 RY*(20)C1 s(11.11%)p4.03(44.76%)d3.97(44.13%) 0.000001947 - 1.642646077
46 RY*(21)C1 s(5.08%)p0.94(4.80%)d17.73(90.12%) 0.000001448 - 1.730017688
47 RY*(22)C1 s(0.08%)p19.93(1.57%)d99.99(98.35%) 0.000000332 - 3.099664748
48 RY*(1)C2 s(0.00%)p1.00(90.69%)d0.10(9.31%) 0.001615356 - 0.588465229
49 RY*(2)C2 s(5.02%)p16.53(82.94%)d2.40(12.04%) 0.001162350 - 0.585196616
50 RY*(3)C2 s(19.81%)p3.61(71.48%)d0.44(8.71%) 0.000600977 - 1.160705355
51 RY*(4)C2 s(30.72%)p1.46(44.81%)d0.80(24.47%) 0.000128679 - 0.766169374
52 RY*(5)C2 s(12.93%)p1.16(14.98%)d5.58(72.10%) 0.000084430 - 0.694155396
53 RY*(6)C2 s(0.76%)p99.99(99.17%)d0.08(0.06%) 0.000001535 - 1.541748926
54 RY*(7)C2 s(48.42%)p0.78(37.95%)d0.28(13.63%) 0.000010721 - 1.417105981
55 RY*(8)C2 s(14.03%)p4.67(65.51%)d1.46(20.47%) 0.000004378 - 0.838475894
56 RY*(9)C2 s(10.30%)p8.60(88.52%)d0.11(1.18%) 0.000000110 - 2.298925424
57 RY*(10)C2 s(19.39%)p3.89(75.49%)d0.26(5.12%) 0.000000083 - 0.500230875
58 RY*(11)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000002274 - 0.059166311
59 RY*(12)C2 s(0.00%)p1.00(100.00%) 0.000000696 - 2.978296657
60 RY*(13)C2 s(34.92%)p0.17(5.91%)d1.69(59.17%) 0.000000070 - 1.330777231
61 RY*(14)C2 s(0.08%)p3.01(0.24%)d99.99(99.68%) 0.000002037 - 3.040312679
62 RY*(15)C2 s(0.00%)p1.00(3.28%)d29.49(96.72%) 0.000005845 - 1.434848016
63 RY*(16)C2 s(0.00%)p1.00(1.36%)d72.69(98.64%) 0.000002749 - 2.868477807
64 RY*(17)C2 s(0.00%)p1.00(0.23%)d99.99(99.77%) 0.000003998 - 1.178307008
65 RY*(18)C2 s(0.00%)p1.00(4.62%)d20.64(95.38%) 0.000003298 - 2.479239055
66 RY*(19)C2 s(98.85%)p0.01(1.04%)d0.00(0.10%) 0.000000064 - 22.496643895
67 RY*(20)C2 s(4.34%)p1.47(6.39%)d20.57(89.27%) 0.000001265 - 2.943220763
68 RY*(21)C2 s(0.14%)p37.80(5.26%)d99.99(94.60%) 0.000001320 - 1.390920293
69 RY*(22)C2 s(0.22%)p3.11(0.70%)d99.99(99.08%) 0.000000938 - 2.878801832
70 RY*(1)H3 s(93.76%)p0.07(6.24%) 0.000410764 - 0.865330099
71 RY*(2)H3 s(40.47%)p1.47(59.53%) 0.000123429 - 1.809706640
72 RY*(3)H3 s(0.00%)p1.00(100.00%) 0.000128454 - 1.728649954
73 RY*(4)H3 s(60.04%)p0.67(39.96%) 0.000052283 - 1.784449323
74 RY*(5)H3 s(5.78%)p16.31(94.22%) 0.000011940 - 2.353231729
75 RY*(1)H4 s(91.34%)p0.09(8.66%) 0.000454902 - 0.726618116
76 RY*(2)H4 s(42.69%)p1.34(57.31%) 0.000155480 - 1.841196665
77 RY*(3)H4 s(0.29%)p99.99(99.71%) 0.000108527 - 1.774887015
78 RY*(4)H4 s(57.84%)p0.73(42.16%) 0.000056838 - 1.881626658
79 RY*(5)H4 s(7.88%)p11.69(92.12%) 0.000010752 - 2.368406942
80 RY*(1)H5 s(91.34%)p0.09(8.66%) 0.000454902 - 0.726618116
81 RY*(2)H5 s(42.69%)p1.34(57.31%) 0.000155480 - 1.841196665
82 RY*(3)H5 s(0.29%)p99.99(99.71%) 0.000108527 - 1.774887015
83 RY*(4)H5 s(57.84%)p0.73(42.16%) 0.000056838 - 1.881626658
84 RY*(5)H5 s(7.88%)p11.69(92.12%) 0.000010752 - 2.368406943
85 RY*(1)C6 s(20.41%)p3.90(79.55%)d0.00(0.04%) 0.015235468 - 0.807356027
86 RY*(2)C6 s(31.56%)p1.04(32.83%)d1.13(35.61%) 0.002234245 - 1.355718705
87 RY*(3)C6 s(43.87%)p0.68(29.83%)d0.60(26.29%) 0.001191914 - 1.487888975
88 RY*(4)C6 s(0.00%)p1.00(8.61%)d10.62(91.39%) 0.001143502 - 2.306871683
89 RY*(5)C6 s(0.00%)p1.00(38.50%)d1.60(61.50%) 0.000202603 - 0.615800081
90 RY*(6)C6 s(30.24%)p1.30(39.18%)d1.01(30.58%) 0.000184272 - 0.794039486
91 RY*(7)C6 s(11.40%)p5.04(57.48%)d2.73(31.12%) 0.000092413 - 1.545335747
92 RY*(8)C6 s(13.60%)p4.30(58.43%)d2.06(27.97%) 0.000030866 - 4.074914240
93 RY*(9)C6 s(7.34%)p11.66(85.56%)d0.97(7.09%) 0.000000084 - 1.743528354
94 RY*(10)C6 s(0.00%)p1.00(63.14%)d0.58(36.86%) 0.000000000 - 1.194681247
95 RY*(11)C6 s(0.00%)p1.00(71.25%)d0.40(28.75%) 0.000000000 - 0.791777826
96 RY*(12)C6 s(0.00%)p1.00(92.27%)d0.08(7.73%) 0.000000000 - 2.251544665
97 RY*(13)C6 s(90.73%)p0.02(1.98%)d0.08(7.29%) 0.000003527 - 17.499321496
98 RY*(14)C6 s(1.96%)p6.39(12.51%)d43.65(85.53%) 0.000001377 - 2.622796975
99 RY*(15)C6 s(0.50%)p99.99(92.46%)d14.14(7.04%) 0.000000039 - 1.866658527
100 RY*(16)C6 s(0.00%)p1.00(18.43%)d4.43(81.57%) -0.000000000 - 2.208909597
101 RY*(17)C6 s(15.55%)p2.90(45.15%)d2.53(39.29%) 0.000000075 - 2.872592732
102 RY*(18)C6 s(0.00%)p1.00(8.00%)d11.50(92.00%) -0.000000000 - 2.174374055
103 RY*(19)C6 s(30.33%)p1.94(58.76%)d0.36(10.91%) 0.000000976 - 0.802455778
104 RY*(20)C6 s(0.31%)p1.18(0.36%)d99.99(99.33%) 0.000000240 - 2.517452301
105 RY*(21)C6 s(1.01%)p4.90(4.97%)d92.74(94.02%) 0.000000158 - 2.200258706
106 RY*(22)C6 s(0.88%)p1.76(1.55%)d99.99(97.57%) 0.000000961 - 2.016465253
107 RY*(1)O7 s(85.86%)p0.13(10.81%)d0.04(3.33%) 0.002462798 - 1.661292215
108 RY*(2)O7 s(3.86%)p22.38(86.35%)d2.54(9.80%) 0.000622277 - 0.826844496
109 RY*(3)O7 s(0.00%)p1.00(85.84%)d0.17(14.16%) 0.000523733 - 0.898889976
110 RY*(4)O7 s(1.02%)p51.09(52.22%)d45.74(46.76%) 0.000192114 - 0.980704243
111 RY*(5)O7 s(5.04%)p10.98(55.35%)d7.86(39.61%) 0.000045058 - 1.415459518
112 RY*(6)O7 s(0.00%)p1.00(21.66%)d3.62(78.34%) 0.000015599 - 1.419157387
113 RY*(7)O7 s(99.99%)p0.00(0.01%)d0.00(0.00%) 0.000000021 - 49.288626403
114 RY*(8)O7 s(70.70%)p0.06(4.38%)d0.35(24.92%) 0.000004244 - 0.862350701
115 RY*(9)O7 s(1.24%)p74.69(92.48%)d5.07(6.28%) 0.000007614 - 4.973057648
116 RY*(10)O7 s(3.42%)p28.17(96.25%)d0.10(0.33%) 0.000000230 - 0.873016856
117 RY*(11)O7 s(0.00%)p1.00(83.18%)d0.20(16.82%) -0.000000000 - 1.086026891
118 RY*(12)O7 s(0.00%)p1.00(96.90%)d0.03(3.10%) -0.000000000 - 4.275279645
119 RY*(13)O7 s(15.95%)p2.47(39.31%)d2.81(44.75%) 0.000007619 - 1.506952980
120 RY*(14)O7 s(0.43%)p4.10(1.77%)d99.99(97.80%) 0.000000349 - 6.490140785
121 RY*(15)O7 s(0.03%)p99.99(99.91%)d1.77(0.06%) 0.000004031 - 4.520752363
122 RY*(16)O7 s(0.00%)p1.00(0.79%)d99.99(99.21%) -0.000000000 - 6.152396659
123 RY*(17)O7 s(0.00%)p1.00(8.08%)d11.38(91.92%) -0.000000000 - 1.173154021
124 RY*(18)O7 s(0.00%)p1.00(4.09%)d23.44(95.91%) -0.000000000 - 6.093408019
125 RY*(19)O7 s(0.75%)p20.16(15.12%)d99.99(84.13%) 0.000001737 - 1.283041094
126 RY*(20)O7 s(0.03%)p99.99(6.14%)d99.99(93.84%) 0.000000637 - 6.152618165
127 RY*(21)O7 s(11.47%)p3.54(40.64%)d4.17(47.89%) 0.000001262 - 1.378904409
128 RY*(22)O7 s(0.25%)p2.68(0.66%)d99.99(99.09%) 0.000000055 - 6.402014465
129 RY*(1)H8 s(94.39%)p0.06(5.61%) 0.000678460 - 0.553154149
130 RY*(2)H8 s(25.53%)p2.92(74.47%) 0.000144342 - 1.793220938
131 RY*(3)H8 s(7.11%)p13.06(92.89%) 0.000104720 - 1.837921586
132 RY*(4)H8 s(63.62%)p0.57(36.38%) 0.000079561 - 2.016889447
133 RY*(5)H8 s(9.39%)p9.65(90.61%) 0.000034533 - 2.287804569
134 RY*(1)H9 s(94.39%)p0.06(5.61%) 0.000678460 - 0.553154149
135 RY*(2)H9 s(25.53%)p2.92(74.47%) 0.000144342 - 1.793220938
136 RY*(3)H9 s(7.11%)p13.06(92.89%) 0.000104720 - 1.837921586
137 RY*(4)H9 s(63.62%)p0.57(36.38%) 0.000079561 - 2.016889447
138 RY*(5)H9 s(9.39%)p9.65(90.61%) 0.000034533 - 2.287804569

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 492, 493 1.939923465 - -0.850554180
2 BD(1)C1-C6 494, 495 1.993348126 - -1.030419034
3 BD(1)C1-H8 496, 497 1.927956965 - -0.767932495
4 BD(1)C1-H9 498, 499 1.927956965 - -0.767932495
5 BD(1)C2-H3 500, 501 1.973243347 - -0.709189122
6 BD(1)C2-H4 502, 503 1.989262227 - -0.719050175
7 BD(1)C2-H5 504, 505 1.989262227 - -0.719050175
8 BD(1)C6-O7 506, 507 1.999137057 - -1.565255393
9 BD(2)C6-O7 508, 509 1.995774958 - -0.750943832
10 BD(3)C6-O7 510, 511 1.995652040 - -0.749242837
11 CR(1)C1 512 1.999125742 - -10.339619011
12 CR(1)C2 513 1.999293531 - -10.256827585
13 CR(1)C6 514 1.999462025 - -10.485247869
14 CR(1)O7 515 1.999702231 - -19.209477851
15 LP(1)O7 516 1.981930334 - -1.031268444
16 RY*(1)C1 517 0.001171746 - 0.810950336
17 RY*(2)C1 518 0.000884250 - 1.169261723
18 RY*(3)C1 519 0.000462210 - 1.596080563
19 RY*(4)C1 520 0.000417689 - 1.209825306
20 RY*(5)C1 521 0.000321767 - 1.287433939
21 RY*(6)C1 522 0.000143660 - 2.015385242
22 RY*(7)C1 523 0.000142423 - 1.860757544
23 RY*(8)C1 524 0.000088927 - 1.057746289
24 RY*(9)C1 525 0.000005992 - 0.623626217
25 RY*(10)C1 526 0.000001276 - 1.665037128
26 RY*(11)C1 527 0.000000000 - 1.785055582
27 RY*(12)C1 528 0.000000000 - 2.340251074
28 RY*(13)C1 529 0.000000813 - 22.188138677
29 RY*(14)C1 530 0.000000582 - 2.604891551
30 RY*(15)C1 531 0.000000000 - 1.820458648
31 RY*(16)C1 532 0.000000000 - 2.068694225
32 RY*(17)C1 533 -0.000000000 - 0.730163494
33 RY*(18)C1 534 0.000003810 - 1.167253257
34 RY*(19)C1 535 0.000000565 - 1.294478672
35 RY*(20)C1 536 0.000001947 - 1.642646077
36 RY*(21)C1 537 0.000001448 - 1.730017688
37 RY*(22)C1 538 0.000000332 - 3.099664748
38 RY*(1)C2 539 0.001615356 - 0.588465229
39 RY*(2)C2 540 0.001162350 - 0.585196616
40 RY*(3)C2 541 0.000600977 - 1.160705355
41 RY*(4)C2 542 0.000128679 - 0.766169374
42 RY*(5)C2 543 0.000084430 - 0.694155396
43 RY*(6)C2 544 0.000001535 - 1.541748926
44 RY*(7)C2 545 0.000010721 - 1.417105981
45 RY*(8)C2 546 0.000004378 - 0.838475894
46 RY*(9)C2 547 0.000000110 - 2.298925424
47 RY*(10)C2 548 0.000000083 - 0.500230875
48 RY*(11)C2 549 0.000002274 - 0.059166311
49 RY*(12)C2 550 0.000000696 - 2.978296657
50 RY*(13)C2 551 0.000000070 - 1.330777231
51 RY*(14)C2 552 0.000002037 - 3.040312679
52 RY*(15)C2 553 0.000005845 - 1.434848016
53 RY*(16)C2 554 0.000002749 - 2.868477807
54 RY*(17)C2 555 0.000003998 - 1.178307008
55 RY*(18)C2 556 0.000003298 - 2.479239055
56 RY*(19)C2 557 0.000000064 - 22.496643895
57 RY*(20)C2 558 0.000001265 - 2.943220763
58 RY*(21)C2 559 0.000001320 - 1.390920293
59 RY*(22)C2 560 0.000000938 - 2.878801832
60 RY*(1)H3 561 0.000410764 - 0.865330099
61 RY*(2)H3 562 0.000123429 - 1.809706640
62 RY*(3)H3 563 0.000128454 - 1.728649954
63 RY*(4)H3 564 0.000052283 - 1.784449323
64 RY*(5)H3 565 0.000011940 - 2.353231729
65 RY*(1)H4 566 0.000454902 - 0.726618116
66 RY*(2)H4 567 0.000155480 - 1.841196665
67 RY*(3)H4 568 0.000108527 - 1.774887015
68 RY*(4)H4 569 0.000056838 - 1.881626658
69 RY*(5)H4 570 0.000010752 - 2.368406942
70 RY*(1)H5 571 0.000454902 - 0.726618116
71 RY*(2)H5 572 0.000155480 - 1.841196665
72 RY*(3)H5 573 0.000108527 - 1.774887015
73 RY*(4)H5 574 0.000056838 - 1.881626658
74 RY*(5)H5 575 0.000010752 - 2.368406943
75 RY*(1)C6 576 0.015235468 - 0.807356027
76 RY*(2)C6 577 0.002234245 - 1.355718705
77 RY*(3)C6 578 0.001191914 - 1.487888975
78 RY*(4)C6 579 0.001143502 - 2.306871683
79 RY*(5)C6 580 0.000202603 - 0.615800081
80 RY*(6)C6 581 0.000184272 - 0.794039486
81 RY*(7)C6 582 0.000092413 - 1.545335747
82 RY*(8)C6 583 0.000030866 - 4.074914240
83 RY*(9)C6 584 0.000000084 - 1.743528354
84 RY*(10)C6 585 0.000000000 - 1.194681247
85 RY*(11)C6 586 0.000000000 - 0.791777826
86 RY*(12)C6 587 0.000000000 - 2.251544665
87 RY*(13)C6 588 0.000003527 - 17.499321496
88 RY*(14)C6 589 0.000001377 - 2.622796975
89 RY*(15)C6 590 0.000000039 - 1.866658527
90 RY*(16)C6 591 -0.000000000 - 2.208909597
91 RY*(17)C6 592 0.000000075 - 2.872592732
92 RY*(18)C6 593 -0.000000000 - 2.174374055
93 RY*(19)C6 594 0.000000976 - 0.802455778
94 RY*(20)C6 595 0.000000240 - 2.517452301
95 RY*(21)C6 596 0.000000158 - 2.200258706
96 RY*(22)C6 597 0.000000961 - 2.016465253
97 RY*(1)O7 598 0.002462798 - 1.661292215
98 RY*(2)O7 599 0.000622277 - 0.826844496
99 RY*(3)O7 600 0.000523733 - 0.898889976
100 RY*(4)O7 601 0.000192114 - 0.980704243
101 RY*(5)O7 602 0.000045058 - 1.415459518
102 RY*(6)O7 603 0.000015599 - 1.419157387
103 RY*(7)O7 604 0.000000021 - 49.288626403
104 RY*(8)O7 605 0.000004244 - 0.862350701
105 RY*(9)O7 606 0.000007614 - 4.973057648
106 RY*(10)O7 607 0.000000230 - 0.873016856
107 RY*(11)O7 608 -0.000000000 - 1.086026891
108 RY*(12)O7 609 -0.000000000 - 4.275279645
109 RY*(13)O7 610 0.000007619 - 1.506952980
110 RY*(14)O7 611 0.000000349 - 6.490140785
111 RY*(15)O7 612 0.000004031 - 4.520752363
112 RY*(16)O7 613 -0.000000000 - 6.152396659
113 RY*(17)O7 614 -0.000000000 - 1.173154021
114 RY*(18)O7 615 -0.000000000 - 6.093408019
115 RY*(19)O7 616 0.000001737 - 1.283041094
116 RY*(20)O7 617 0.000000637 - 6.152618165
117 RY*(21)O7 618 0.000001262 - 1.378904409
118 RY*(22)O7 619 0.000000055 - 6.402014465
119 RY*(1)H8 620 0.000678460 - 0.553154149
120 RY*(2)H8 621 0.000144342 - 1.793220938
121 RY*(3)H8 622 0.000104720 - 1.837921586
122 RY*(4)H8 623 0.000079561 - 2.016889447
123 RY*(5)H8 624 0.000034533 - 2.287804569
124 RY*(1)H9 625 0.000678460 - 0.553154149
125 RY*(2)H9 626 0.000144342 - 1.793220938
126 RY*(3)H9 627 0.000104720 - 1.837921586
127 RY*(4)H9 628 0.000079561 - 2.016889447
128 RY*(5)H9 629 0.000034533 - 2.287804569
129 BD*(1)C1-C2 0.004100883 - 0.098163127
130 BD*(1)C1-C6 0.019046686 - 0.167373591
131 BD*(1)C1-H8 0.013050907 - 0.134400778
132 BD*(1)C1-H9 0.013050907 - 0.134400778
133 BD*(1)C2-H3 0.004109594 - 0.201487359
134 BD*(1)C2-H4 0.004146940 - 0.199809777
135 BD*(1)C2-H5 0.004146940 - 0.199809777
136 BD*(1)C6-O7 0.011521345 - 0.524413274
137 BD*(2)C6-O7 0.089429751 - -0.253665427
138 BD*(3)C6-O7 0.090486990 - -0.256034836

Quote

SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA