WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C2H6S
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-478.07132519 Hartree
Dipole Moment	1.6314 Debye
Server	class (396859)
CPU time	82.2 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.447882
2	S	0.073907
3	C	-0.447882
4	H	0.144497
5	H	0.133216
6	H	0.133216
7	H	0.144497
8	H	0.133216
9	H	0.133216

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1	2	-	-88.83892
2	B2	2	-	-10.1936
3	A1	2	-	-10.19359
4	A1	2	-	-7.9242
5	B2	2	-	-5.88849
6	A1	2	-	-5.88479
7	B1	2	-	-5.87761
8	A1	2	-	-0.79749
9	B2	2	-	-0.70884
10	A1	2	-	-0.60162
11	A1	2	-	-0.44487
12	B1	2	-	-0.44305
13	B2	2	-	-0.42902
14	A2	2	-	-0.4136
15	B2	2	-	-0.36759
16	A1	2	-	-0.31665
17	B1	2	-	-0.22311
18	A1	0	-	0.0035
19	B2	0	-	0.00367
20	A1	0	-	0.02809
21	B1	0	-	0.0417
22	A1	0	-	0.05259
23	B2	0	-	0.06409
24	B2	0	-	0.06477
25	A1	0	-	0.07193
26	A2	0	-	0.07373
27	B1	0	-	0.08881
28	A1	0	-	0.09877
29	B2	0	-	0.1185
30	A1	0	-	0.12833
31	B2	0	-	0.13608
32	A2	0	-	0.14145
33	B1	0	-	0.15906
34	A1	0	-	0.16947
35	B2	0	-	0.19886
36	A1	0	-	0.24149
37	B2	0	-	0.25887
38	A1	0	-	0.31565
39	B2	0	-	0.32649
40	B1	0	-	0.33204
41	A1	0	-	0.34102
42	A2	0	-	0.36521
43	B1	0	-	0.36553
44	A1	0	-	0.44131
45	B2	0	-	0.45316
46	A1	0	-	0.47958
47	B1	0	-	0.4796
48	B2	0	-	0.49408
49	A2	0	-	0.49446
50	A1	0	-	0.51411
51	B1	0	-	0.57402
52	A2	0	-	0.58383
53	B2	0	-	0.60118
54	A1	0	-	0.60667
55	A1	0	-	0.65383
56	B2	0	-	0.71649
57	B2	0	-	0.75712
58	A1	0	-	0.76165
59	B2	0	-	0.79823
60	A2	0	-	0.81586
61	B1	0	-	0.82411
62	B2	0	-	0.87784
63	A1	0	-	0.88306
64	A1	0	-	0.91495
65	B1	0	-	0.99508
66	A1	0	-	1.01074
67	B2	0	-	1.12089
68	A2	0	-	1.12337
69	A1	0	-	1.2079
70	B2	0	-	1.23228
71	B1	0	-	1.44026
72	A2	0	-	1.44341
73	B1	0	-	1.59688
74	A1	0	-	1.65198
75	A2	0	-	1.69024
76	B2	0	-	1.72564
77	B1	0	-	1.79003
78	A1	0	-	1.80539
79	B2	0	-	1.88023
80	A1	0	-	1.90975
81	B2	0	-	1.95992
82	B1	0	-	2.06581
83	A1	0	-	2.13235
84	A2	0	-	2.1708
85	B2	0	-	2.18596
86	B1	0	-	2.19872
87	A2	0	-	2.21591
88	A1	0	-	2.21711
89	B2	0	-	2.21766
90	A2	0	-	2.30305
91	A1	0	-	2.32171
92	B2	0	-	2.3237
93	A1	0	-	2.36534
94	B1	0	-	2.40601
95	B2	0	-	2.53152
96	A1	0	-	2.53904
97	A2	0	-	2.60326
98	A1	0	-	2.64988
99	B2	0	-	2.68843
100	B1	0	-	2.71824
101	A1	0	-	2.8176
102	B2	0	-	2.94864
103	A1	0	-	3.07365
104	A2	0	-	3.08501
105	B1	0	-	3.09518
106	B2	0	-	3.17521
107	A1	0	-	3.2349
108	B1	0	-	3.25908
109	B2	0	-	3.31067
110	A1	0	-	3.35043
111	A2	0	-	3.35934
112	B2	0	-	3.45187
113	A1	0	-	3.5983
114	B2	0	-	3.72742
115	A2	0	-	4.15362
116	B2	0	-	4.15493
117	B1	0	-	4.17688
118	A1	0	-	4.21113
119	A1	0	-	7.87631
120	B1	0	-	17.35117
121	A1	0	-	17.52034
122	B2	0	-	17.61851
123	A1	0	-	23.90774
124	B2	0	-	23.924
125	A1	0	-	189.03622
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.70720
2	S	0.17280
3	C	-0.70720
4	H	0.21836
5	H	0.20122
6	H	0.20122
7	H	0.21836
8	H	0.20122
9	H	0.20122

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999291173	-	-10.068272723
2	C1 Val(2S)	1.180373006	-	-0.343390499
3	C1 Ryd(4S)	0.001201609	-	0.757392071
4	C1 Ryd(3S)	0.000901877	-	0.425497024
5	C1 Ryd(5S)	0.000002561	-	23.475725195
6	C1 Val(2p)	1.228281554	-	-0.118602073
7	C1 Ryd(3p)	0.000549899	-	0.449635871
8	C1 Ryd(4p)	0.000032742	-	1.283256201
9	C1 Ryd(5p)	0.000235021	-	1.988440025
10	C1 Val(2p)	1.128157813	-	-0.145302966
11	C1 Ryd(3p)	0.001371800	-	0.536098603
12	C1 Ryd(4p)	0.000507470	-	1.258599273
13	C1 Ryd(5p)	0.000106023	-	1.965044709
14	C1 Val(2p)	1.159355125	-	-0.136477594
15	C1 Ryd(3p)	0.000587758	-	0.486051988
16	C1 Ryd(4p)	0.000314208	-	1.281434673
17	C1 Ryd(5p)	0.000094076	-	1.971298677
18	C1 Ryd(3d)	0.000816862	-	1.529054377
19	C1 Ryd(4d)	0.000132101	-	2.791267785
20	C1 Ryd(3d)	0.000865928	-	1.822554962
21	C1 Ryd(4d)	0.000251215	-	3.027194998
22	C1 Ryd(3d)	0.001757644	-	1.693348638
23	C1 Ryd(4d)	0.000145948	-	3.153044694
24	C1 Ryd(3d)	0.001056267	-	1.770760881
25	C1 Ryd(4d)	0.000216618	-	3.121160743
26	C1 Ryd(3d)	0.000477255	-	1.572664460
27	C1 Ryd(4d)	0.000117321	-	2.875465201
28	S2 Cor(1S)	1.999999906	-	-87.784671541
29	S2 Cor(2S)	1.999502484	-	-8.755138271
30	S2 Val(3S)	1.685028499	-	-0.695222197
31	S2 Ryd(4S)	0.010674583	-	0.428574603
32	S2 Ryd(5S)	0.000668304	-	0.736541108
33	S2 Ryd(6S)	0.000000280	-	24.470497857
34	S2 Ryd(7S)	0.000000009	-	172.019227539
35	S2 Cor(2p)	1.999979243	-	-5.872966704
36	S2 Val(3p)	1.925521031	-	-0.225770175
37	S2 Ryd(5p)	0.009126933	-	0.347157331
38	S2 Ryd(4p)	0.000198572	-	0.203803521
39	S2 Ryd(6p)	0.000023272	-	2.178944749
40	S2 Ryd(7p)	0.000000271	-	16.720706518
41	S2 Cor(2p)	1.999922629	-	-5.881338897
42	S2 Val(3p)	0.877755632	-	-0.150704517
43	S2 Ryd(5p)	0.008370863	-	0.385340266
44	S2 Ryd(4p)	0.000487676	-	0.221144191
45	S2 Ryd(6p)	0.000124641	-	2.425467695
46	S2 Ryd(7p)	0.000000413	-	16.589462543
47	S2 Cor(2p)	1.999940206	-	-5.878708427
48	S2 Val(3p)	1.287392398	-	-0.189815202
49	S2 Ryd(5p)	0.001093282	-	0.421828006
50	S2 Ryd(4p)	0.000481686	-	0.207597760
51	S2 Ryd(6p)	0.000182015	-	2.251728597
52	S2 Ryd(7p)	0.000000882	-	16.637510832
53	S2 Ryd(3d)	0.001589578	-	0.764534035
54	S2 Ryd(4d)	0.000000578	-	2.175097806
55	S2 Ryd(3d)	0.002117349	-	0.764770627
56	S2 Ryd(4d)	0.000081562	-	2.187685466
57	S2 Ryd(3d)	0.009769385	-	1.283413090
58	S2 Ryd(4d)	0.000085242	-	2.634480607
59	S2 Ryd(3d)	0.003623189	-	0.960709951
60	S2 Ryd(4d)	0.000061541	-	2.339115000
61	S2 Ryd(3d)	0.003299443	-	0.818647152
62	S2 Ryd(4d)	0.000094520	-	2.321793220
63	C3 Cor(1S)	1.999291173	-	-10.068272723
64	C3 Val(2S)	1.180373006	-	-0.343390499
65	C3 Ryd(4S)	0.001201609	-	0.757392071
66	C3 Ryd(3S)	0.000901877	-	0.425497025
67	C3 Ryd(5S)	0.000002561	-	23.475725195
68	C3 Val(2p)	1.228281554	-	-0.118602073
69	C3 Ryd(3p)	0.000549899	-	0.449635871
70	C3 Ryd(4p)	0.000032742	-	1.283256201
71	C3 Ryd(5p)	0.000235021	-	1.988440025
72	C3 Val(2p)	1.128157813	-	-0.145302966
73	C3 Ryd(3p)	0.001371800	-	0.536098603
74	C3 Ryd(4p)	0.000507470	-	1.258599273
75	C3 Ryd(5p)	0.000106023	-	1.965044709
76	C3 Val(2p)	1.159355125	-	-0.136477594
77	C3 Ryd(3p)	0.000587758	-	0.486051988
78	C3 Ryd(4p)	0.000314208	-	1.281434673
79	C3 Ryd(5p)	0.000094076	-	1.971298677
80	C3 Ryd(3d)	0.000816862	-	1.529054377
81	C3 Ryd(4d)	0.000132101	-	2.791267785
82	C3 Ryd(3d)	0.000865928	-	1.822554962
83	C3 Ryd(4d)	0.000251215	-	3.027194998
84	C3 Ryd(3d)	0.001757644	-	1.693348638
85	C3 Ryd(4d)	0.000145948	-	3.153044694
86	C3 Ryd(3d)	0.001056267	-	1.770760881
87	C3 Ryd(4d)	0.000216618	-	3.121160743
88	C3 Ryd(3d)	0.000477255	-	1.572664460
89	C3 Ryd(4d)	0.000117321	-	2.875465201
90	H4 Val(1S)	0.780336833	-	0.024273581
91	H4 Ryd(2S)	0.000612584	-	0.548298807
92	H4 Ryd(3S)	0.000106998	-	2.192381253
93	H4 Ryd(2p)	0.000062399	-	1.765084578
94	H4 Ryd(2p)	0.000301691	-	2.444204145
95	H4 Ryd(2p)	0.000219453	-	2.046569199
96	H5 Val(1S)	0.796527504	-	0.021742632
97	H5 Ryd(2S)	0.001492796	-	0.557947057
98	H5 Ryd(3S)	0.000131078	-	2.202448629
99	H5 Ryd(2p)	0.000375455	-	2.412847555
100	H5 Ryd(2p)	0.000122323	-	1.782953024
101	H5 Ryd(2p)	0.000130902	-	2.090935826
102	H6 Val(1S)	0.796527504	-	0.021742632
103	H6 Ryd(2S)	0.001492796	-	0.557947057
104	H6 Ryd(3S)	0.000131078	-	2.202448629
105	H6 Ryd(2p)	0.000375455	-	2.412847555
106	H6 Ryd(2p)	0.000122323	-	1.782953024
107	H6 Ryd(2p)	0.000130902	-	2.090935826
108	H7 Val(1S)	0.780336833	-	0.024273581
109	H7 Ryd(2S)	0.000612584	-	0.548298807
110	H7 Ryd(3S)	0.000106998	-	2.192381253
111	H7 Ryd(2p)	0.000062399	-	1.765084578
112	H7 Ryd(2p)	0.000301691	-	2.444204145
113	H7 Ryd(2p)	0.000219453	-	2.046569199
114	H8 Val(1S)	0.796527504	-	0.021742632
115	H8 Ryd(2S)	0.001492796	-	0.557947057
116	H8 Ryd(3S)	0.000131078	-	2.202448629
117	H8 Ryd(2p)	0.000375455	-	2.412847555
118	H8 Ryd(2p)	0.000122323	-	1.782953024
119	H8 Ryd(2p)	0.000130902	-	2.090935826
120	H9 Val(1S)	0.796527504	-	0.021742632
121	H9 Ryd(2S)	0.001492796	-	0.557947057
122	H9 Ryd(3S)	0.000131078	-	2.202448629
123	H9 Ryd(2p)	0.000375455	-	2.412847555
124	H9 Ryd(2p)	0.000122323	-	1.782953024
125	H9 Ryd(2p)	0.000130902	-	2.090935826

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(S2) 1s(23.13%)p3.31(76.68%)d0.01(0.18%)	1.052433064	-	-0.235140738
2	BD(1)S2(C1) 2s(15.68%)p5.33(83.63%)d0.04(0.69%)	0.947182384	-	-0.189539602
3	BD(1)C1(H7) 1s(24.90%)p3.01(75.04%)d0.00(0.06%)	1.215372812	-	-0.164159112
4	BD(1)H7(C1) 7s(99.95%)p0.00(0.05%)	0.780734556	-	0.025736841
5	BD(1)C1(H8) 1s(25.98%)p2.85(73.96%)d0.00(0.05%)	1.217053321	-	-0.167165742
6	BD(1)H8(C1) 8s(99.95%)p0.00(0.05%)	0.796910504	-	0.024700935
7	BD(1)C1(H9) 1s(25.98%)p2.85(73.96%)d0.00(0.05%)	1.217053321	-	-0.167165742
8	BD(1)H9(C1) 9s(99.95%)p0.00(0.05%)	0.796910504	-	0.024700935
9	BD(1)S2(C3) 2s(15.68%)p5.33(83.63%)d0.04(0.69%)	0.947182384	-	-0.189539602
10	BD(1)C3(S2) 3s(23.13%)p3.31(76.68%)d0.01(0.18%)	1.052433064	-	-0.235140738
11	BD(1)C3(H4) 3s(24.90%)p3.01(75.04%)d0.00(0.06%)	1.215372812	-	-0.164159112
12	BD(1)H4(C3) 4s(99.95%)p0.00(0.05%)	0.780734556	-	0.025736841
13	BD(1)C3(H5) 3s(25.98%)p2.85(73.96%)d0.00(0.05%)	1.217053321	-	-0.167165742
14	BD(1)H5(C3) 5s(99.95%)p0.00(0.05%)	0.796910504	-	0.024700935
15	BD(1)C3(H6) 3s(25.98%)p2.85(73.96%)d0.00(0.05%)	1.217053321	-	-0.167165742
16	BD(1)H6(C3) 6s(99.95%)p0.00(0.05%)	0.796910504	-	0.024700935
17	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999285848	-	-10.068037206
18	CR(1)S2 s(100.00%)	1.999999906	-	-87.784676378
19	CR(2)S2 s(100.00%)p0.00(0.00%)	1.999502457	-	-8.755113730
20	CR(3)S2 s(0.00%)p1.00(100.00%)	1.999979043	-	-5.873015097
21	CR(4)S2 s(0.00%)p1.00(100.00%)	1.999922720	-	-5.881360657
22	CR(5)S2 s(0.00%)p1.00(100.00%)	1.999940314	-	-5.878701819
23	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999285848	-	-10.068037206
24	LP(1)S2 s(69.37%)p0.44(30.60%)d0.00(0.02%)	1.987290500	-	-0.613589614
25	LP(2)S2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.932187555	-	-0.227105242
26	RY*(1)C1 s(40.46%)p1.08(43.59%)d0.39(15.95%)	0.002827165	-	0.882647566
27	RY*(2)C1 s(0.00%)p1.00(39.73%)d1.52(60.27%)	0.001935937	-	1.197590008
28	RY*(3)C1 s(47.39%)p0.79(37.23%)d0.32(15.38%)	0.000671859	-	1.013536233
29	RY*(4)C1 s(7.89%)p11.10(87.55%)d0.58(4.56%)	0.000252813	-	0.611709261
30	RY*(5)C1 s(1.35%)p41.01(55.26%)d32.20(43.39%)	0.000178357	-	0.826398033
31	RY*(6)C1 s(0.00%)p1.00(14.02%)d6.13(85.98%)	0.000077258	-	1.186905966
32	RY*(7)C1 s(20.27%)p1.95(39.60%)d1.98(40.13%)	0.000044400	-	1.351506842
33	RY*(8)C1 s(99.07%)p0.01(0.65%)d0.00(0.27%)	0.000000007	-	23.253453150
34	RY*(9)C1 s(11.42%)p6.14(70.15%)d1.61(18.43%)	0.000000027	-	2.224336768
35	RY*(10)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000753	-	1.282509644
36	RY*(11)C1 s(13.41%)p4.69(62.88%)d1.77(23.71%)	0.000000874	-	1.760569686
37	RY*(12)C1 s(3.09%)p29.71(91.92%)d1.61(4.98%)	0.000000093	-	2.046271057
38	RY*(13)C1 s(0.00%)p1.00(98.47%)d0.02(1.53%)	0.000000883	-	1.382390000
39	RY*(14)C1 s(0.00%)p1.00(11.19%)d7.94(88.81%)	0.000000150	-	2.979512131
40	RY*(15)C1 s(0.00%)p1.00(36.03%)d1.78(63.97%)	0.000000296	-	1.755082273
41	RY*(16)C1 s(0.00%)p1.00(0.64%)d99.99(99.36%)	0.000000019	-	3.103494153
42	RY*(17)C1 s(4.52%)p6.86(30.97%)d14.28(64.51%)	0.000000905	-	1.285048731
43	RY*(18)C1 s(0.23%)p43.12(9.91%)d99.99(89.86%)	0.000001159	-	3.133643682
44	RY*(19)C1 s(2.81%)p1.33(3.75%)d33.20(93.43%)	0.000002862	-	1.773248410
45	RY*(20)C1 s(0.42%)p1.87(0.78%)d99.99(98.81%)	0.000001070	-	3.087073588
46	RY*(21)C1 s(24.51%)p0.09(2.27%)d2.99(73.21%)	0.000000207	-	1.694062051
47	RY*(22)C1 s(23.15%)p2.75(63.75%)d0.57(13.10%)	0.000005418	-	1.393624502
48	RY*(1)S2 s(0.00%)p1.00(63.98%)d0.56(36.02%)	0.004876426	-	0.419651409
49	RY*(2)S2 s(22.54%)p0.40(9.10%)d3.03(68.36%)	0.004848989	-	0.626575264
50	RY*(3)S2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.001590156	-	0.750325003
51	RY*(4)S2 s(0.00%)p1.00(30.32%)d2.30(69.68%)	0.001123487	-	0.834055218
52	RY*(5)S2 s(72.11%)p0.23(16.90%)d0.15(10.98%)	0.001095454	-	0.454790691
53	RY*(6)S2 s(0.00%)p1.00(73.13%)d0.37(26.87%)	0.000328353	-	0.818436904
54	RY*(7)S2 s(0.00%)p1.00(96.43%)d0.04(3.57%)	0.000061259	-	1.379707626
55	RY*(8)S2 s(29.18%)p1.45(42.37%)d0.98(28.45%)	0.000048950	-	0.650604179
56	RY*(9)S2 s(4.42%)p21.15(93.53%)d0.46(2.05%)	0.000010089	-	0.150993325
57	RY*(10)S2 s(99.98%)p0.00(0.01%)d0.00(0.01%)	0.000000062	-	24.462249602
58	RY*(11)S2 s(0.00%)p1.00(98.40%)d0.02(1.60%)	0.000001040	-	1.298276437
59	RY*(12)S2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.000000131	-	16.459621266
60	RY*(13)S2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000001124	-	0.160284947
61	RY*(14)S2 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000003	-	172.021036472
62	RY*(15)S2 s(5.58%)p16.61(92.70%)d0.31(1.71%)	0.000001905	-	2.126958154
63	RY*(16)S2 s(0.01%)p99.99(99.96%)d2.14(0.02%)	0.000000221	-	16.598234369
64	RY*(17)S2 s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.000000721	-	2.191014208
65	RY*(18)S2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.189306839
66	RY*(19)S2 s(0.00%)p1.00(35.31%)d1.83(64.69%)	0.000000978	-	0.690571408
67	RY*(20)S2 s(0.00%)p1.00(0.77%)d99.99(99.23%)	0.000002212	-	2.221313008
68	RY*(21)S2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000173	-	16.721616693
69	RY*(22)S2 s(0.00%)p1.00(2.81%)d34.63(97.19%)	0.000002527	-	2.717514920
70	RY*(23)S2 s(58.86%)p0.11(6.39%)d0.59(34.75%)	0.000004456	-	1.090420661
71	RY*(24)S2 s(0.25%)p0.90(0.23%)d99.99(99.52%)	0.000003828	-	2.359112435
72	RY*(25)S2 s(4.98%)p7.76(38.68%)d11.31(56.34%)	0.000006252	-	0.741508691
73	RY*(26)S2 s(1.35%)p0.89(1.20%)d72.10(97.44%)	0.000002034	-	2.319906156
74	RY*(1)C3 s(40.46%)p1.08(43.59%)d0.39(15.95%)	0.002827165	-	0.882647566
75	RY*(2)C3 s(0.00%)p1.00(39.73%)d1.52(60.27%)	0.001935937	-	1.197590008
76	RY*(3)C3 s(47.39%)p0.79(37.23%)d0.32(15.38%)	0.000671859	-	1.013536232
77	RY*(4)C3 s(7.89%)p11.10(87.55%)d0.58(4.56%)	0.000252813	-	0.611709261
78	RY*(5)C3 s(1.35%)p41.01(55.26%)d32.20(43.39%)	0.000178357	-	0.826398033
79	RY*(6)C3 s(0.00%)p1.00(14.02%)d6.13(85.98%)	0.000077258	-	1.186905966
80	RY*(7)C3 s(20.27%)p1.95(39.60%)d1.98(40.13%)	0.000044400	-	1.351506842
81	RY*(8)C3 s(99.07%)p0.01(0.65%)d0.00(0.27%)	0.000000007	-	23.253453150
82	RY*(9)C3 s(11.42%)p6.14(70.15%)d1.61(18.43%)	0.000000027	-	2.224336770
83	RY*(10)C3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000753	-	1.282509644
84	RY*(11)C3 s(13.41%)p4.69(62.88%)d1.77(23.71%)	0.000000874	-	1.760569694
85	RY*(12)C3 s(3.09%)p29.71(91.92%)d1.61(4.98%)	0.000000093	-	2.046271057
86	RY*(13)C3 s(0.00%)p1.00(98.47%)d0.02(1.53%)	0.000000883	-	1.382390000
87	RY*(14)C3 s(0.00%)p1.00(11.19%)d7.94(88.81%)	0.000000150	-	2.979512131
88	RY*(15)C3 s(0.00%)p1.00(36.03%)d1.78(63.97%)	0.000000296	-	1.755082274
89	RY*(16)C3 s(0.00%)p1.00(0.64%)d99.99(99.36%)	0.000000019	-	3.103494153
90	RY*(17)C3 s(4.52%)p6.86(30.97%)d14.28(64.51%)	0.000000905	-	1.285048729
91	RY*(18)C3 s(0.23%)p43.12(9.91%)d99.99(89.86%)	0.000001159	-	3.133643681
92	RY*(19)C3 s(2.81%)p1.33(3.75%)d33.20(93.43%)	0.000002862	-	1.773248410
93	RY*(20)C3 s(0.42%)p1.87(0.78%)d99.99(98.81%)	0.000001070	-	3.087073587
94	RY*(21)C3 s(24.51%)p0.09(2.27%)d2.99(73.21%)	0.000000207	-	1.694062044
95	RY*(22)C3 s(23.15%)p2.75(63.75%)d0.57(13.10%)	0.000005418	-	1.393624502
96	RY*(1)H4 s(94.11%)p0.06(5.89%)	0.000647748	-	0.608677402
97	RY*(2)H4 s(86.48%)p0.16(13.52%)	0.000114524	-	2.137862055
98	RY*(3)H4 s(0.00%)p1.00(100.00%)	0.000062399	-	1.765084578
99	RY*(4)H4 s(16.01%)p5.25(83.99%)	0.000068950	-	2.031079186
100	RY*(5)H4 s(3.45%)p27.95(96.55%)	0.000011782	-	2.452371502
101	RY*(1)H5 s(94.65%)p0.06(5.35%)	0.001588496	-	0.609238650
102	RY*(2)H5 s(80.96%)p0.24(19.04%)	0.000147037	-	2.141913464
103	RY*(3)H5 s(18.52%)p4.40(81.48%)	0.000079847	-	1.907230321
104	RY*(4)H5 s(3.04%)p31.90(96.96%)	0.000040092	-	1.816962059
105	RY*(5)H5 s(2.89%)p33.66(97.11%)	0.000014083	-	2.568829296
106	RY*(1)H6 s(94.65%)p0.06(5.35%)	0.001588496	-	0.609238650
107	RY*(2)H6 s(80.96%)p0.24(19.04%)	0.000147037	-	2.141913464
108	RY*(3)H6 s(18.52%)p4.40(81.48%)	0.000079847	-	1.907230321
109	RY*(4)H6 s(3.04%)p31.90(96.96%)	0.000040092	-	1.816962059
110	RY*(5)H6 s(2.89%)p33.66(97.11%)	0.000014083	-	2.568829296
111	RY*(1)H7 s(94.11%)p0.06(5.89%)	0.000647748	-	0.608677402
112	RY*(2)H7 s(86.48%)p0.16(13.52%)	0.000114524	-	2.137862055
113	RY*(3)H7 s(0.00%)p1.00(100.00%)	0.000062399	-	1.765084578
114	RY*(4)H7 s(16.01%)p5.25(83.99%)	0.000068950	-	2.031079186
115	RY*(5)H7 s(3.45%)p27.95(96.55%)	0.000011782	-	2.452371502
116	RY*(1)H8 s(94.65%)p0.06(5.35%)	0.001588496	-	0.609238650
117	RY*(2)H8 s(80.96%)p0.24(19.04%)	0.000147037	-	2.141913464
118	RY*(3)H8 s(18.52%)p4.40(81.48%)	0.000079847	-	1.907230321
119	RY*(4)H8 s(3.04%)p31.90(96.96%)	0.000040092	-	1.816962059
120	RY*(5)H8 s(2.89%)p33.66(97.11%)	0.000014083	-	2.568829296
121	RY*(1)H9 s(94.65%)p0.06(5.35%)	0.001588496	-	0.609238650
122	RY*(2)H9 s(80.96%)p0.24(19.04%)	0.000147037	-	2.141913464
123	RY*(3)H9 s(18.52%)p4.40(81.48%)	0.000079847	-	1.907230321
124	RY*(4)H9 s(3.04%)p31.90(96.96%)	0.000040092	-	1.816962059
125	RY*(5)H9 s(2.89%)p33.66(97.11%)	0.000014083	-	2.568829296

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-S2	433, 434	1.990401533	-	-0.590919995
2	BD(1)C1-H7	435, 436	1.990560049	-	-0.526003042
3	BD(1)C1-H8	437, 438	1.995720894	-	-0.527247444
4	BD(1)C1-H9	439, 440	1.995720894	-	-0.527247444
5	BD(1)S2-C3	441, 442	1.990401533	-	-0.590919995
6	BD(1)C3-H4	443, 444	1.990560049	-	-0.526003042
7	BD(1)C3-H5	445, 446	1.995720894	-	-0.527247444
8	BD(1)C3-H6	447, 448	1.995720894	-	-0.527247444
9	CR(1)C1	449	1.999285848	-	-10.068037206
10	CR(1)S2	450	1.999999906	-	-87.784676378
11	CR(2)S2	451	1.999502457	-	-8.755113730
12	CR(3)S2	452	1.999979042	-	-5.873015094
13	CR(4)S2	453	1.999922720	-	-5.881360657
14	CR(5)S2	454	1.999940314	-	-5.878701819
15	CR(1)C3	455	1.999285848	-	-10.068037206
16	LP(1)S2	456	1.987290500	-	-0.613589614
17	LP(2)S2	457	1.932187554	-	-0.227105242
18	RY*(1)C1	458	0.002827165	-	0.882647566
19	RY*(2)C1	459	0.001935937	-	1.197590008
20	RY*(3)C1	460	0.000671859	-	1.013536233
21	RY*(4)C1	461	0.000252813	-	0.611709261
22	RY*(5)C1	462	0.000178357	-	0.826398033
23	RY*(6)C1	463	0.000077258	-	1.186905966
24	RY*(7)C1	464	0.000044400	-	1.351506842
25	RY*(8)C1	465	0.000000007	-	23.253453150
26	RY*(9)C1	466	0.000000027	-	2.224336768
27	RY*(10)C1	467	0.000000753	-	1.282509644
28	RY*(11)C1	468	0.000000874	-	1.760569686
29	RY*(12)C1	469	0.000000093	-	2.046271057
30	RY*(13)C1	470	0.000000883	-	1.382390000
31	RY*(14)C1	471	0.000000150	-	2.979512131
32	RY*(15)C1	472	0.000000296	-	1.755082273
33	RY*(16)C1	473	0.000000019	-	3.103494153
34	RY*(17)C1	474	0.000000905	-	1.285048731
35	RY*(18)C1	475	0.000001159	-	3.133643682
36	RY*(19)C1	476	0.000002862	-	1.773248410
37	RY*(20)C1	477	0.000001070	-	3.087073588
38	RY*(21)C1	478	0.000000207	-	1.694062051
39	RY*(22)C1	479	0.000005418	-	1.393624502
40	RY*(1)S2	480	0.004876426	-	0.419651409
41	RY*(2)S2	481	0.004848989	-	0.626575264
42	RY*(3)S2	482	0.001590156	-	0.750325003
43	RY*(4)S2	483	0.001123487	-	0.834055218
44	RY*(5)S2	484	0.001095454	-	0.454790691
45	RY*(6)S2	485	0.000328353	-	0.818436904
46	RY*(7)S2	486	0.000061259	-	1.379707626
47	RY*(8)S2	487	0.000048950	-	0.650604179
48	RY*(9)S2	488	0.000010089	-	0.150993325
49	RY*(10)S2	489	0.000000062	-	24.462249602
50	RY*(11)S2	490	0.000001040	-	1.298276437
51	RY*(12)S2	491	0.000000131	-	16.459621266
52	RY*(13)S2	492	0.000001124	-	0.160284947
53	RY*(14)S2	493	0.000000003	-	172.021036472
54	RY*(15)S2	494	0.000001905	-	2.126958154
55	RY*(16)S2	495	0.000000221	-	16.598234369
56	RY*(17)S2	496	0.000000721	-	2.191014208
57	RY*(18)S2	497	0.000000000	-	2.189306839
58	RY*(19)S2	498	0.000000978	-	0.690571408
59	RY*(20)S2	499	0.000002212	-	2.221313008
60	RY*(21)S2	500	0.000000173	-	16.721616693
61	RY*(22)S2	501	0.000002527	-	2.717514920
62	RY*(23)S2	502	0.000004456	-	1.090420661
63	RY*(24)S2	503	0.000003828	-	2.359112435
64	RY*(25)S2	504	0.000006252	-	0.741508691
65	RY*(26)S2	505	0.000002034	-	2.319906156
66	RY*(1)C3	506	0.002827165	-	0.882647566
67	RY*(2)C3	507	0.001935937	-	1.197590008
68	RY*(3)C3	508	0.000671859	-	1.013536232
69	RY*(4)C3	509	0.000252813	-	0.611709261
70	RY*(5)C3	510	0.000178357	-	0.826398033
71	RY*(6)C3	511	0.000077258	-	1.186905966
72	RY*(7)C3	512	0.000044400	-	1.351506842
73	RY*(8)C3	513	0.000000007	-	23.253453150
74	RY*(9)C3	514	0.000000027	-	2.224336770
75	RY*(10)C3	515	0.000000753	-	1.282509644
76	RY*(11)C3	516	0.000000874	-	1.760569694
77	RY*(12)C3	517	0.000000093	-	2.046271057
78	RY*(13)C3	518	0.000000883	-	1.382390000
79	RY*(14)C3	519	0.000000150	-	2.979512131
80	RY*(15)C3	520	0.000000296	-	1.755082274
81	RY*(16)C3	521	0.000000019	-	3.103494153
82	RY*(17)C3	522	0.000000905	-	1.285048729
83	RY*(18)C3	523	0.000001159	-	3.133643681
84	RY*(19)C3	524	0.000002862	-	1.773248410
85	RY*(20)C3	525	0.000001070	-	3.087073587
86	RY*(21)C3	526	0.000000207	-	1.694062044
87	RY*(22)C3	527	0.000005418	-	1.393624502
88	RY*(1)H4	528	0.000647748	-	0.608677402
89	RY*(2)H4	529	0.000114524	-	2.137862055
90	RY*(3)H4	530	0.000062399	-	1.765084578
91	RY*(4)H4	531	0.000068950	-	2.031079186
92	RY*(5)H4	532	0.000011782	-	2.452371502
93	RY*(1)H5	533	0.001588496	-	0.609238650
94	RY*(2)H5	534	0.000147037	-	2.141913464
95	RY*(3)H5	535	0.000079847	-	1.907230321
96	RY*(4)H5	536	0.000040092	-	1.816962059
97	RY*(5)H5	537	0.000014083	-	2.568829296
98	RY*(1)H6	538	0.001588496	-	0.609238650
99	RY*(2)H6	539	0.000147037	-	2.141913464
100	RY*(3)H6	540	0.000079847	-	1.907230321
101	RY*(4)H6	541	0.000040092	-	1.816962059
102	RY*(5)H6	542	0.000014083	-	2.568829296
103	RY*(1)H7	543	0.000647748	-	0.608677402
104	RY*(2)H7	544	0.000114524	-	2.137862055
105	RY*(3)H7	545	0.000062399	-	1.765084578
106	RY*(4)H7	546	0.000068950	-	2.031079186
107	RY*(5)H7	547	0.000011782	-	2.452371502
108	RY*(1)H8	548	0.001588496	-	0.609238650
109	RY*(2)H8	549	0.000147037	-	2.141913464
110	RY*(3)H8	550	0.000079847	-	1.907230321
111	RY*(4)H8	551	0.000040092	-	1.816962059
112	RY*(5)H8	552	0.000014083	-	2.568829296
113	RY*(1)H9	553	0.001588496	-	0.609238650
114	RY*(2)H9	554	0.000147037	-	2.141913464
115	RY*(3)H9	555	0.000079847	-	1.907230321
116	RY*(4)H9	556	0.000040092	-	1.816962059
117	RY*(5)H9	557	0.000014083	-	2.568829296
118	BD*(1)C1-S2		0.009213913	-	0.166239656
119	BD*(1)C1-H7		0.005547319	-	0.387580771
120	BD*(1)C1-H8		0.018242930	-	0.384782636
121	BD*(1)C1-H9		0.018242930	-	0.384782636
122	BD*(1)S2-C3		0.009213913	-	0.166239656
123	BD*(1)C3-H4		0.005547319	-	0.387580771
124	BD*(1)C3-H5		0.018242930	-	0.384782636
125	BD*(1)C3-H6		0.018242930	-	0.384782636

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