WebMO Job Summary

525: C3H6, 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,NBO7Read)
Method B3LYP
Stoichiometry C3H6
Symmetry D3H
Basis 6-311+G(2d,p)
RB3LYP Energy -117.933365654 Hartree
Dipole Moment 0.0000 Debye
Server batch (128222)
CPU time 35.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 20.1860033 0.67333259264
b 20.1860033 0.67333259264
c 12.6102502 0.42063266982

Partial Charges

Atom Symbol Charge
1 C -0.164571  
2 C -0.164571  
3 C -0.164571  
4 H 0.082285  
5 H 0.082285  
6 H 0.082285  
7 H 0.082285  
8 H 0.082285  
9 H 0.082285  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1' 2 - -10.16986
2 E' 2 - -10.16943
3 E' 2 - -10.16943
4 A1' 2 - -0.85296
5 E' 2 - -0.5995
6 E' 2 - -0.5995
7 A2" 2 - -0.49667
8 A1' 2 - -0.46951
9 E" 2 - -0.36651
10 E" 2 - -0.36651
11 E' 2 - -0.29907
12 E' 2 - -0.29907
13 A1' 0 - 0.02062
14 E' 0 - 0.02753
15 E' 0 - 0.02753
16 A2" 0 - 0.03221
17 A1' 0 - 0.0743
18 E" 0 - 0.0801
19 E" 0 - 0.0801
20 E' 0 - 0.08608
21 E' 0 - 0.08608
22 A2' 0 - 0.10214
23 E' 0 - 0.14485
24 E' 0 - 0.14485
25 A2" 0 - 0.15802
26 A2' 0 - 0.18921
27 A1' 0 - 0.19082
28 E" 0 - 0.24199
29 E" 0 - 0.24199
30 E' 0 - 0.25128
31 E' 0 - 0.25128
32 E' 0 - 0.27988
33 E' 0 - 0.27988
34 A1' 0 - 0.37562
35 A2" 0 - 0.39792
36 E' 0 - 0.45977
37 E' 0 - 0.45977
38 E" 0 - 0.47649
39 E" 0 - 0.47649
40 A1' 0 - 0.52071
41 E' 0 - 0.57404
42 E' 0 - 0.57404
43 A2" 0 - 0.58816
44 A2' 0 - 0.59694
45 A1' 0 - 0.62893
46 E" 0 - 0.6483
47 E" 0 - 0.6483
48 E' 0 - 0.67511
49 E' 0 - 0.67511
50 A1' 0 - 0.80032
51 E' 0 - 0.91038
52 E' 0 - 0.91038
53 A1" 0 - 0.91657
54 E" 0 - 0.95126
55 E" 0 - 0.95126
56 A2" 0 - 1.00381
57 E' 0 - 1.13004
58 E' 0 - 1.13004
59 E" 0 - 1.13306
60 E" 0 - 1.13306
61 E' 0 - 1.19271
62 E' 0 - 1.19271
63 E' 0 - 1.25323
64 E' 0 - 1.25323
65 A2' 0 - 1.37843
66 A1' 0 - 1.41067
67 A2" 0 - 1.65773
68 A2' 0 - 1.79303
69 E" 0 - 1.79323
70 E" 0 - 1.79323
71 E' 0 - 1.798
72 E' 0 - 1.798
73 E" 0 - 2.00112
74 E" 0 - 2.00112
75 A2" 0 - 2.20166
76 A1' 0 - 2.20302
77 E' 0 - 2.22764
78 E' 0 - 2.22764
79 A1' 0 - 2.24378
80 E" 0 - 2.42774
81 E" 0 - 2.42774
82 E' 0 - 2.49924
83 E' 0 - 2.49924
84 A2" 0 - 2.50547
85 A1" 0 - 2.54479
86 A1' 0 - 2.73413
87 E' 0 - 2.76103
88 E' 0 - 2.76103
89 E" 0 - 2.88505
90 E" 0 - 2.88505
91 E' 0 - 2.89679
92 E' 0 - 2.89679
93 A1' 0 - 2.98737
94 A2" 0 - 3.09536
95 E' 0 - 3.18236
96 E' 0 - 3.18236
97 E" 0 - 3.25386
98 E" 0 - 3.25386
99 A2' 0 - 3.42268
100 E" 0 - 3.45285
101 E" 0 - 3.45285
102 A1" 0 - 3.47285
103 A1' 0 - 3.57046
104 E' 0 - 3.58628
105 E' 0 - 3.58628
106 E' 0 - 3.62825
107 E' 0 - 3.62825
108 A1' 0 - 3.80639
109 A2' 0 - 3.99505
110 A2" 0 - 4.10671
111 E" 0 - 4.28945
112 E" 0 - 4.28945
113 E' 0 - 4.89527
114 E' 0 - 4.89527
115 E' 0 - 23.84495
116 E' 0 - 23.84495
117 A1' 0 - 24.23036
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.40648  
2 C -0.40648  
3 C -0.40648  
4 H 0.20324  
5 H 0.20324  
6 H 0.20324  
7 H 0.20324  
8 H 0.20324  
9 H 0.20324  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1s) 1.999985961 - -10.169469546
2 C1 Val(2s) 1.021847636 - -0.150218323
3 C1 Ryd(3s) 0.001644104 - 1.654652384
4 C1 Ryd(4s) 0.000152591 - 8.450108025
5 C1 Ryd(5s) 0.000000236 - 13.753858347
6 C1 Val(2p) 1.131945279 - -0.087754157
7 C1 Ryd(3p) 0.000170267 - 0.575674699
8 C1 Ryd(4p) 0.000278283 - 1.150660520
9 C1 Ryd(5p) 0.000010155 - 2.105849468
10 C1 Val(2p) 1.027182054 - -0.061853514
11 C1 Ryd(3p) 0.002935809 - 0.732800322
12 C1 Ryd(4p) 0.000267694 - 1.617514325
13 C1 Ryd(5p) 0.000041070 - 2.690520742
14 C1 Val(2p) 1.210430094 - -0.072410641
15 C1 Ryd(3p) 0.002072327 - 0.778540029
16 C1 Ryd(4p) 0.000046260 - 0.966787214
17 C1 Ryd(5p) 0.000029849 - 2.385898491
18 C1 Ryd(3d) 0.001032748 - 1.604245293
19 C1 Ryd(4d) 0.000086144 - 3.425974868
20 C1 Ryd(3d) 0.000008324 - 1.337332888
21 C1 Ryd(4d) 0.000029527 - 3.120150998
22 C1 Ryd(3d) 0.000349456 - 1.528427646
23 C1 Ryd(4d) 0.000328227 - 3.605398534
24 C1 Ryd(3d) 0.002348289 - 1.406803763
25 C1 Ryd(4d) 0.000192258 - 3.260821562
26 C1 Ryd(3d) 0.002971966 - 1.676315498
27 C1 Ryd(4d) 0.000094476 - 3.537415207
28 C2 Cor(1s) 1.999985961 - -10.169469546
29 C2 Val(2s) 1.021847636 - -0.150218323
30 C2 Ryd(3s) 0.001644104 - 1.654652383
31 C2 Ryd(4s) 0.000152591 - 8.450107815
32 C2 Ryd(5s) 0.000000236 - 13.753858558
33 C2 Val(2p) 1.053372860 - -0.068328675
34 C2 Ryd(3p) 0.002244423 - 0.693518917
35 C2 Ryd(4p) 0.000270341 - 1.500800874
36 C2 Ryd(5p) 0.000033341 - 2.544352924
37 C2 Val(2p) 1.105754473 - -0.081278997
38 C2 Ryd(3p) 0.000861653 - 0.614956105
39 C2 Ryd(4p) 0.000275636 - 1.267373971
40 C2 Ryd(5p) 0.000017884 - 2.252017287
41 C2 Val(2p) 1.210430094 - -0.072410641
42 C2 Ryd(3p) 0.002072327 - 0.778540029
43 C2 Ryd(4p) 0.000046260 - 0.966787214
44 C2 Ryd(5p) 0.000029849 - 2.385898491
45 C2 Ryd(3d) 0.002019404 - 1.456164146
46 C2 Ryd(4d) 0.000165730 - 3.302109889
47 C2 Ryd(3d) 0.000264173 - 1.480653956
48 C2 Ryd(4d) 0.000253552 - 3.484086650
49 C2 Ryd(3d) 0.000093607 - 1.385106577
50 C2 Ryd(4d) 0.000104202 - 3.241462882
51 C2 Ryd(3d) 0.001361633 - 1.554884911
52 C2 Ryd(4d) 0.000112673 - 3.384686542
53 C2 Ryd(3d) 0.002971966 - 1.676315498
54 C2 Ryd(4d) 0.000094476 - 3.537415207
55 C3 Cor(1s) 1.999985961 - -10.169469546
56 C3 Val(2s) 1.021847636 - -0.150218323
57 C3 Ryd(3s) 0.001644104 - 1.654652383
58 C3 Ryd(4s) 0.000152591 - 8.450107992
59 C3 Ryd(5s) 0.000000236 - 13.753858380
60 C3 Val(2p) 1.053372860 - -0.068328675
61 C3 Ryd(3p) 0.002244423 - 0.693518917
62 C3 Ryd(4p) 0.000270341 - 1.500800874
63 C3 Ryd(5p) 0.000033341 - 2.544352924
64 C3 Val(2p) 1.105754473 - -0.081278997
65 C3 Ryd(3p) 0.000861653 - 0.614956105
66 C3 Ryd(4p) 0.000275636 - 1.267373971
67 C3 Ryd(5p) 0.000017884 - 2.252017286
68 C3 Val(2p) 1.210430094 - -0.072410641
69 C3 Ryd(3p) 0.002072327 - 0.778540029
70 C3 Ryd(4p) 0.000046260 - 0.966787214
71 C3 Ryd(5p) 0.000029849 - 2.385898491
72 C3 Ryd(3d) 0.002019404 - 1.456164146
73 C3 Ryd(4d) 0.000165730 - 3.302109889
74 C3 Ryd(3d) 0.000264173 - 1.480653956
75 C3 Ryd(4d) 0.000253552 - 3.484086650
76 C3 Ryd(3d) 0.000093607 - 1.385106577
77 C3 Ryd(4d) 0.000104202 - 3.241462882
78 C3 Ryd(3d) 0.001361633 - 1.554884911
79 C3 Ryd(4d) 0.000112673 - 3.384686542
80 C3 Ryd(3d) 0.002971966 - 1.676315498
81 C3 Ryd(4d) 0.000094476 - 3.537415207
82 H4 Val(1s) 0.794848650 - 0.061625416
83 H4 Ryd(2s) 0.001111637 - 0.433962854
84 H4 Ryd(3s) 0.000051091 - 2.383142351
85 H4 Ryd(2p) 0.000148316 - 2.196087956
86 H4 Ryd(2p) 0.000136012 - 2.004125472
87 H4 Ryd(2p) 0.000463750 - 2.338475594
88 H5 Val(1s) 0.794848650 - 0.061625416
89 H5 Ryd(2s) 0.001111637 - 0.433962854
90 H5 Ryd(3s) 0.000051091 - 2.383142351
91 H5 Ryd(2p) 0.000148316 - 2.196087956
92 H5 Ryd(2p) 0.000136012 - 2.004125472
93 H5 Ryd(2p) 0.000463750 - 2.338475594
94 H6 Val(1s) 0.794848650 - 0.061625416
95 H6 Ryd(2s) 0.001111637 - 0.433962854
96 H6 Ryd(3s) 0.000051091 - 2.383142351
97 H6 Ryd(2p) 0.000148316 - 2.196087956
98 H6 Ryd(2p) 0.000136012 - 2.004125472
99 H6 Ryd(2p) 0.000463750 - 2.338475594
100 H7 Val(1s) 0.794848650 - 0.061625416
101 H7 Ryd(2s) 0.001111637 - 0.433962854
102 H7 Ryd(3s) 0.000051091 - 2.383142351
103 H7 Ryd(2p) 0.000148316 - 2.196087956
104 H7 Ryd(2p) 0.000136012 - 2.004125472
105 H7 Ryd(2p) 0.000463750 - 2.338475594
106 H8 Val(1s) 0.794848650 - 0.061625416
107 H8 Ryd(2s) 0.001111637 - 0.433962854
108 H8 Ryd(3s) 0.000051091 - 2.383142351
109 H8 Ryd(2p) 0.000129859 - 1.908144230
110 H8 Ryd(2p) 0.000154468 - 2.292069198
111 H8 Ryd(2p) 0.000463750 - 2.338475594
112 H9 Val(1s) 0.794848650 - 0.061625416
113 H9 Ryd(2s) 0.001111637 - 0.433962854
114 H9 Ryd(3s) 0.000051091 - 2.383142351
115 H9 Ryd(2p) 0.000129859 - 1.908144230
116 H9 Ryd(2p) 0.000154468 - 2.292069198
117 H9 Ryd(2p) 0.000463750 - 2.338475594

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)C1 s(100.00%) 1.999985961 - -10.169469546
2 CR(1)C2 s(100.00%) 1.999985961 - -10.169469546
3 CR(1)C3 s(100.00%) 1.999985961 - -10.169469546
4 BD(1)C1(C2) 1s(22.43%)p3.45(77.35%)d0.01(0.21%) 0.994468648 - -0.064814595
5 BD(1)C2(C1) 2s(22.43%)p3.45(77.35%)d0.01(0.21%) 0.994468648 - -0.064814595
6 BD(1)C1(C3) 1s(22.43%)p3.45(77.35%)d0.01(0.21%) 0.994468648 - -0.064814595
7 BD(1)C3(C1) 3s(22.43%)p3.45(77.35%)d0.01(0.21%) 0.994468648 - -0.064814595
8 BD(1)C1(H8) 1s(27.51%)p2.63(72.41%)d0.00(0.08%) 1.205290963 - -0.115817283
9 BD(1)H8(C1) 8s(99.94%)p0.00(0.06%) 0.795357772 - 0.062667343
10 BD(1)C1(H9) 1s(27.51%)p2.63(72.41%)d0.00(0.08%) 1.205290963 - -0.115817283
11 BD(1)H9(C1) 9s(99.94%)p0.00(0.06%) 0.795357772 - 0.062667343
12 BD(1)C2(C3) 2s(22.43%)p3.45(77.35%)d0.01(0.21%) 0.994468648 - -0.064814595
13 BD(1)C3(C2) 3s(22.43%)p3.45(77.35%)d0.01(0.21%) 0.994468648 - -0.064814595
14 BD(1)C2(H6) 2s(27.51%)p2.63(72.41%)d0.00(0.08%) 1.205290963 - -0.115817283
15 BD(1)H6(C2) 6s(99.94%)p0.00(0.06%) 0.795357772 - 0.062667343
16 BD(1)C2(H7) 2s(27.51%)p2.63(72.41%)d0.00(0.08%) 1.205290963 - -0.115817283
17 BD(1)H7(C2) 7s(99.94%)p0.00(0.06%) 0.795357772 - 0.062667343
18 BD(1)C3(H4) 3s(27.51%)p2.63(72.41%)d0.00(0.08%) 1.205290963 - -0.115817283
19 BD(1)H4(C3) 4s(99.94%)p0.00(0.06%) 0.795357772 - 0.062667343
20 BD(1)C3(H5) 3s(27.51%)p2.63(72.41%)d0.00(0.08%) 1.205290963 - -0.115817283
21 BD(1)H5(C3) 5s(99.94%)p0.00(0.06%) 0.795357772 - 0.062667343
22 RY(1)C1 s(20.72%)p2.92(60.51%)d0.91(18.77%) 0.004217139 - 1.160904264
23 RY(2)C1 s(0.00%)p1.00(90.15%)d0.11(9.85%) 0.001992922 - 0.978002399
24 RY(3)C1 s(0.00%)p1.00(84.06%)d0.19(15.94%) 0.000362416 - 1.021114802
25 RY(4)C1 s(43.18%)p1.08(46.75%)d0.23(10.07%) 0.000360232 - 3.233054599
26 RY(5)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000037851 - 3.374070727
27 RY(6)C1 s(15.86%)p0.39(6.14%)d4.92(77.99%) 0.000003974 - 2.129623949
28 RY(7)C1 s(1.21%)p72.45(87.42%)d9.43(11.38%) 0.000000000 - 2.101865737
29 RY(8)C1 s(0.04%)p99.99(9.99%)d99.99(89.97%) 0.000000000 - 3.103610200
30 RY(9)C1 s(0.16%)p99.99(43.58%)d99.99(56.26%) 0.000000000 - 2.691538785
31 RY(10)C1 s(0.01%)p1.00(4.79%)d19.88(95.21%) 0.000000000 - 1.233037482
32 RY(11)C1 s(0.15%)p99.99(61.34%)d99.99(38.51%) 0.000000000 - 2.594216588
33 RY(12)C1 s(0.17%)p76.90(13.31%)d99.99(86.52%) 0.000000000 - 3.083894623
34 RY(13)C1 s(11.03%)p6.41(70.73%)d1.65(18.24%) 0.000000000 - 1.536437613
35 RY(14)C1 s(27.08%)p1.94(52.63%)d0.75(20.30%) 0.000000000 - 3.876008763
36 RY(15)C1 s(74.82%)p0.25(18.66%)d0.09(6.51%) 0.000000000 - 3.896590417
37 RY(16)C1 s(0.00%)p1.00(29.93%)d2.34(70.07%) 0.000000671 - 1.234293543
38 RY(17)C1 s(25.62%)p2.01(51.49%)d0.89(22.89%) 0.000000697 - 8.145357928
39 RY(18)C1 s(40.62%)p0.44(17.99%)d1.02(41.40%) 0.000000000 - 6.414291082
40 RY(19)C1 s(24.88%)p0.36(9.00%)d2.66(66.12%) 0.000000000 - 2.922682185
41 RY(20)C1 s(5.40%)p6.44(34.80%)d11.06(59.79%) 0.000000000 - 1.958861600
42 RY(21)C1 s(8.78%)p7.75(68.06%)d2.64(23.15%) 0.000000000 - 2.620560865
43 RY(22)C1 s(0.37%)p99.99(39.15%)d99.99(60.48%) 0.000000000 - 2.044759796
44 RY(1)C2 s(20.72%)p2.92(60.51%)d0.91(18.77%) 0.004217139 - 1.160904264
45 RY(2)C2 s(0.00%)p1.00(90.15%)d0.11(9.85%) 0.001992922 - 0.978002399
46 RY(3)C2 s(0.00%)p1.00(84.06%)d0.19(15.94%) 0.000362416 - 1.021114802
47 RY(4)C2 s(43.18%)p1.08(46.75%)d0.23(10.07%) 0.000360232 - 3.233054601
48 RY(5)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000037851 - 3.374070727
49 RY(6)C2 s(15.86%)p0.39(6.14%)d4.92(77.99%) 0.000003974 - 2.129623891
50 RY(7)C2 s(0.23%)p99.99(65.74%)d99.99(34.03%) 0.000000000 - 1.989736361
51 RY(8)C2 s(1.86%)p21.06(39.24%)d31.61(58.90%) 0.000000000 - 1.830110941
52 RY(9)C2 s(0.23%)p99.99(45.24%)d99.99(54.53%) 0.000000000 - 2.277602688
53 RY(10)C2 s(1.28%)p8.27(10.57%)d68.93(88.15%) 0.000000000 - 3.354251854
54 RY(11)C2 s(0.00%)p1.00(28.61%)d2.50(71.39%) 0.000000000 - 3.234834366
55 RY(12)C2 s(5.56%)p14.50(80.66%)d2.48(13.78%) 0.000000000 - 2.328383363
56 RY(13)C2 s(24.10%)p0.46(11.11%)d2.69(64.79%) 0.000000000 - 2.294116239
57 RY(14)C2 s(20.64%)p1.30(26.73%)d2.55(52.63%) 0.000000000 - 3.857506796
58 RY(15)C2 s(81.46%)p0.22(18.25%)d0.00(0.30%) 0.000000000 - 4.208489681
59 RY(16)C2 s(0.00%)p1.00(29.93%)d2.34(70.07%) 0.000000671 - 1.234293524
60 RY(17)C2 s(25.62%)p2.01(51.49%)d0.89(22.89%) 0.000000697 - 8.145367482
61 RY(18)C2 s(43.28%)p0.53(22.83%)d0.78(33.89%) 0.000000000 - 7.460050285
62 RY(19)C2 s(6.37%)p9.01(57.47%)d5.67(36.16%) 0.000000000 - 1.345799130
63 RY(20)C2 s(2.00%)p41.60(83.10%)d7.46(14.91%) 0.000000000 - 2.113006124
64 RY(21)C2 s(7.69%)p4.00(30.74%)d8.01(61.57%) 0.000000000 - 1.655449032
65 RY(22)C2 s(0.03%)p99.99(11.18%)d99.99(88.79%) 0.000000000 - 2.129009398
66 RY(1)C3 s(20.72%)p2.92(60.51%)d0.91(18.77%) 0.004217139 - 1.160904264
67 RY(2)C3 s(0.00%)p1.00(90.15%)d0.11(9.85%) 0.001992922 - 0.978002399
68 RY(3)C3 s(0.00%)p1.00(84.06%)d0.19(15.94%) 0.000362416 - 1.021114802
69 RY(4)C3 s(43.18%)p1.08(46.75%)d0.23(10.07%) 0.000360232 - 3.233054606
70 RY(5)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000037851 - 3.374070726
71 RY(6)C3 s(15.86%)p0.39(6.14%)d4.92(77.99%) 0.000003974 - 2.129623929
72 RY(7)C3 s(0.68%)p27.58(18.74%)d99.99(80.58%) 0.000000000 - 1.921965227
73 RY(8)C3 s(3.10%)p4.06(12.58%)d27.18(84.32%) 0.000000000 - 2.866398110
74 RY(9)C3 s(1.02%)p10.92(11.12%)d86.24(87.86%) 0.000000000 - 2.447432469
75 RY(10)C3 s(0.45%)p26.72(12.08%)d99.99(87.47%) 0.000000000 - 2.983220418
76 RY(11)C3 s(4.24%)p6.20(26.25%)d16.41(69.52%) 0.000000000 - 2.531998330
77 RY(12)C3 s(0.63%)p89.17(56.02%)d69.02(43.35%) 0.000000000 - 2.554287204
78 RY(13)C3 s(1.05%)p86.20(90.82%)d7.71(8.12%) 0.000000000 - 1.079195682
79 RY(14)C3 s(17.90%)p2.94(52.68%)d1.64(29.42%) 0.000000000 - 1.668805891
80 RY(15)C3 s(80.29%)p0.23(18.81%)d0.01(0.90%) 0.000000000 - 3.897290938
81 RY(16)C3 s(0.00%)p1.00(29.93%)d2.34(70.07%) 0.000000671 - 1.234293498
82 RY(17)C3 s(25.62%)p2.01(51.49%)d0.89(22.89%) 0.000000697 - 8.145362323
83 RY(18)C3 s(40.40%)p0.54(21.75%)d0.94(37.85%) 0.000000000 - 7.922739942
84 RY(19)C3 s(42.13%)p0.95(40.00%)d0.42(17.87%) 0.000000000 - 2.641512573
85 RY(20)C3 s(1.84%)p30.76(56.59%)d22.59(41.57%) 0.000000000 - 2.275302882
86 RY(21)C3 s(0.62%)p99.99(63.28%)d57.88(36.09%) 0.000000000 - 2.813815863
87 RY(22)C3 s(0.37%)p99.99(50.71%)d99.99(48.92%) 0.000000000 - 2.474385871
88 RY(1)H4 s(97.25%)p0.03(2.75%) 0.001143627 - 0.504061466
89 RY(2)H4 s(0.00%)p1.00(100.00%) 0.000129859 - 1.908144230
90 RY(3)H4 s(33.69%)p1.97(66.31%) 0.000097663 - 2.369207189
91 RY(4)H4 s(67.09%)p0.49(32.91%) 0.000028256 - 2.218362393
92 RY(5)H4 s(2.03%)p48.28(97.97%) 0.000002279 - 2.354977021
93 RY(1)H5 s(97.25%)p0.03(2.75%) 0.001143627 - 0.504061466
94 RY(2)H5 s(0.00%)p1.00(100.00%) 0.000129859 - 1.908144230
95 RY(3)H5 s(33.69%)p1.97(66.31%) 0.000097663 - 2.369207189
96 RY(4)H5 s(67.09%)p0.49(32.91%) 0.000028256 - 2.218362393
97 RY(5)H5 s(2.03%)p48.28(97.97%) 0.000002279 - 2.354977021
98 RY(1)H6 s(97.25%)p0.03(2.75%) 0.001143627 - 0.504061466
99 RY(2)H6 s(0.00%)p1.00(100.00%) 0.000129859 - 1.908144230
100 RY(3)H6 s(33.69%)p1.97(66.31%) 0.000097663 - 2.369207189
101 RY(4)H6 s(67.09%)p0.49(32.91%) 0.000028256 - 2.218362393
102 RY(5)H6 s(2.03%)p48.28(97.97%) 0.000002279 - 2.354977021
103 RY(1)H7 s(97.25%)p0.03(2.75%) 0.001143627 - 0.504061466
104 RY(2)H7 s(0.00%)p1.00(100.00%) 0.000129859 - 1.908144230
105 RY(3)H7 s(33.69%)p1.97(66.31%) 0.000097663 - 2.369207189
106 RY(4)H7 s(67.09%)p0.49(32.91%) 0.000028256 - 2.218362393
107 RY(5)H7 s(2.03%)p48.28(97.97%) 0.000002279 - 2.354977021
108 RY(1)H8 s(97.25%)p0.03(2.75%) 0.001143627 - 0.504061466
109 RY(2)H8 s(0.00%)p1.00(100.00%) 0.000129859 - 1.908144230
110 RY(3)H8 s(33.69%)p1.97(66.31%) 0.000097663 - 2.369207189
111 RY(4)H8 s(67.09%)p0.49(32.91%) 0.000028256 - 2.218362393
112 RY(5)H8 s(2.03%)p48.28(97.97%) 0.000002279 - 2.354977022
113 RY(1)H9 s(97.25%)p0.03(2.75%) 0.001143627 - 0.504061466
114 RY(2)H9 s(0.00%)p1.00(100.00%) 0.000129859 - 1.908144230
115 RY(3)H9 s(33.69%)p1.97(66.31%) 0.000097663 - 2.369207189
116 RY(4)H9 s(67.09%)p0.49(32.91%) 0.000028256 - 2.218362393
117 RY(5)H9 s(2.03%)p48.28(97.97%) 0.000002279 - 2.354977022

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)C1 133 1.999985961 - -10.169469546
2 CR(1)C2 134 1.999985961 - -10.169469546
3 CR(1)C3 135 1.999985961 - -10.169469546
4 BD(1)C1-C2 136, 137 1.966326819 - -0.470662307
5 BD(1)C1-C3 138, 139 1.966326819 - -0.470662307
6 BD(1)C1-H8 140, 141 1.988576439 - -0.476371958
7 BD(1)C1-H9 142, 143 1.988576439 - -0.476371958
8 BD(1)C2-C3 144, 145 1.966326819 - -0.470662307
9 BD(1)C2-H6 146, 147 1.988576439 - -0.476371958
10 BD(1)C2-H7 148, 149 1.988576439 - -0.476371958
11 BD(1)C3-H4 150, 151 1.988576439 - -0.476371958
12 BD(1)C3-H5 152, 153 1.988576439 - -0.476371958
13 BD*(1)C1-C2 0.022610477 - 0.341033116
14 BD*(1)C1-C3 0.022610477 - 0.341033116
15 BD*(1)C1-H8 0.012072296 - 0.423222017
16 BD*(1)C1-H9 0.012072296 - 0.423222017
17 BD*(1)C2-C3 0.022610477 - 0.341033116
18 BD*(1)C2-H6 0.012072296 - 0.423222017
19 BD*(1)C2-H7 0.012072296 - 0.423222017
20 BD*(1)C3-H4 0.012072296 - 0.423222017
21 BD*(1)C3-H5 0.012072296 - 0.423222017
22 RY(1)C1 154 0.004217139 - 1.160904264
23 RY(2)C1 155 0.001992922 - 0.978002399
24 RY(3)C1 156 0.000362416 - 1.021114802
25 RY(4)C1 157 0.000360232 - 3.233054599
26 RY(5)C1 158 0.000037851 - 3.374070727
27 RY(6)C1 159 0.000003974 - 2.129623949
28 RY(7)C1 160 0.000000000 - 2.101865737
29 RY(8)C1 161 0.000000000 - 3.103610200
30 RY(9)C1 162 0.000000000 - 2.691538785
31 RY(10)C1 163 0.000000000 - 1.233037482
32 RY(11)C1 164 0.000000000 - 2.594216588
33 RY(12)C1 165 0.000000000 - 3.083894623
34 RY(13)C1 166 0.000000000 - 1.536437613
35 RY(14)C1 167 0.000000000 - 3.876008763
36 RY(15)C1 168 0.000000000 - 3.896590417
37 RY(16)C1 169 0.000000671 - 1.234293543
38 RY(17)C1 170 0.000000697 - 8.145357928
39 RY(18)C1 171 0.000000000 - 6.414291082
40 RY(19)C1 172 0.000000000 - 2.922682185
41 RY(20)C1 173 0.000000000 - 1.958861600
42 RY(21)C1 174 0.000000000 - 2.620560865
43 RY(22)C1 175 0.000000000 - 2.044759796
44 RY(1)C2 176 0.004217139 - 1.160904264
45 RY(2)C2 177 0.001992922 - 0.978002399
46 RY(3)C2 178 0.000362416 - 1.021114802
47 RY(4)C2 179 0.000360232 - 3.233054601
48 RY(5)C2 180 0.000037851 - 3.374070727
49 RY(6)C2 181 0.000003974 - 2.129623891
50 RY(7)C2 182 0.000000000 - 1.989736361
51 RY(8)C2 183 0.000000000 - 1.830110941
52 RY(9)C2 184 0.000000000 - 2.277602688
53 RY(10)C2 185 0.000000000 - 3.354251854
54 RY(11)C2 186 0.000000000 - 3.234834366
55 RY(12)C2 187 0.000000000 - 2.328383363
56 RY(13)C2 188 0.000000000 - 2.294116239
57 RY(14)C2 189 0.000000000 - 3.857506796
58 RY(15)C2 190 0.000000000 - 4.208489681
59 RY(16)C2 191 0.000000671 - 1.234293524
60 RY(17)C2 192 0.000000697 - 8.145367482
61 RY(18)C2 193 0.000000000 - 7.460050285
62 RY(19)C2 194 0.000000000 - 1.345799130
63 RY(20)C2 195 0.000000000 - 2.113006124
64 RY(21)C2 196 0.000000000 - 1.655449032
65 RY(22)C2 197 0.000000000 - 2.129009398
66 RY(1)C3 198 0.004217139 - 1.160904264
67 RY(2)C3 199 0.001992922 - 0.978002399
68 RY(3)C3 200 0.000362416 - 1.021114802
69 RY(4)C3 201 0.000360232 - 3.233054606
70 RY(5)C3 202 0.000037851 - 3.374070726
71 RY(6)C3 203 0.000003974 - 2.129623929
72 RY(7)C3 204 0.000000000 - 1.921965227
73 RY(8)C3 205 0.000000000 - 2.866398110
74 RY(9)C3 206 0.000000000 - 2.447432469
75 RY(10)C3 207 0.000000000 - 2.983220418
76 RY(11)C3 208 0.000000000 - 2.531998330
77 RY(12)C3 209 0.000000000 - 2.554287204
78 RY(13)C3 210 0.000000000 - 1.079195682
79 RY(14)C3 211 0.000000000 - 1.668805891
80 RY(15)C3 212 0.000000000 - 3.897290938
81 RY(16)C3 213 0.000000671 - 1.234293498
82 RY(17)C3 214 0.000000697 - 8.145362323
83 RY(18)C3 215 0.000000000 - 7.922739942
84 RY(19)C3 216 0.000000000 - 2.641512573
85 RY(20)C3 217 0.000000000 - 2.275302882
86 RY(21)C3 218 0.000000000 - 2.813815863
87 RY(22)C3 219 0.000000000 - 2.474385871
88 RY(1)H4 220 0.001143627 - 0.504061466
89 RY(2)H4 221 0.000129859 - 1.908144230
90 RY(3)H4 222 0.000097663 - 2.369207189
91 RY(4)H4 223 0.000028256 - 2.218362393
92 RY(5)H4 224 0.000002279 - 2.354977021
93 RY(1)H5 225 0.001143627 - 0.504061466
94 RY(2)H5 226 0.000129859 - 1.908144230
95 RY(3)H5 227 0.000097663 - 2.369207189
96 RY(4)H5 228 0.000028256 - 2.218362393
97 RY(5)H5 229 0.000002279 - 2.354977021
98 RY(1)H6 230 0.001143627 - 0.504061466
99 RY(2)H6 231 0.000129859 - 1.908144230
100 RY(3)H6 232 0.000097663 - 2.369207189
101 RY(4)H6 233 0.000028256 - 2.218362393
102 RY(5)H6 234 0.000002279 - 2.354977021
103 RY(1)H7 235 0.001143627 - 0.504061466
104 RY(2)H7 236 0.000129859 - 1.908144230
105 RY(3)H7 237 0.000097663 - 2.369207189
106 RY(4)H7 238 0.000028256 - 2.218362393
107 RY(5)H7 239 0.000002279 - 2.354977021
108 RY(1)H8 240 0.001143627 - 0.504061466
109 RY(2)H8 241 0.000129859 - 1.908144230
110 RY(3)H8 242 0.000097663 - 2.369207189
111 RY(4)H8 243 0.000028256 - 2.218362393
112 RY(5)H8 244 0.000002279 - 2.354977022
113 RY(1)H9 245 0.001143627 - 0.504061466
114 RY(2)H9 246 0.000129859 - 1.908144230
115 RY(3)H9 247 0.000097663 - 2.369207189
116 RY(4)H9 248 0.000028256 - 2.218362393
117 RY(5)H9 249 0.000002279 - 2.354977022

Quote

SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET