WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C3H5ClO
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-652.857430546 Hartree
Dipole Moment	3.0738 Debye
Server	class (386630)
CPU time	128 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	8.8075503	0.29378825467
b	2.3305145	0.07773759605
c	1.8853635	0.06288895700

Atom	Symbol	Charge
1	C	-0.468613
2	C	-0.126705
3	C	0.138274
4	O	-0.290591
5	Cl	0.052766
6	H	0.149143
7	H	0.149143
8	H	0.124846
9	H	0.135869
10	H	0.135869

ÿ

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-101.55314
2	-	2	-	-19.167
3	-	2	-	-10.33088
4	-	2	-	-10.21612
5	-	2	-	-10.18514
6	-	2	-	-9.46761
7	-	2	-	-7.23113
8	-	2	-	-7.22346
9	-	2	-	-7.22226
10	-	2	-	-1.11203
11	-	2	-	-0.85293
12	-	2	-	-0.80539
13	-	2	-	-0.68224
14	-	2	-	-0.56088
15	-	2	-	-0.50987
16	-	2	-	-0.5015
17	-	2	-	-0.48201
18	-	2	-	-0.43237
19	-	2	-	-0.41487
20	-	2	-	-0.39859
21	-	2	-	-0.38023
22	-	2	-	-0.32872
23	-	2	-	-0.32473
24	-	2	-	-0.30747
25	-	0	-	-0.04994
26	-	0	-	-0.00796
27	-	0	-	-0.00191
28	-	0	-	0.01983
29	-	0	-	0.03353
30	-	0	-	0.03585
31	-	0	-	0.05576
32	-	0	-	0.06977
33	-	0	-	0.07143
34	-	0	-	0.075
35	-	0	-	0.08155
36	-	0	-	0.10171
37	-	0	-	0.10806
38	-	0	-	0.11224
39	-	0	-	0.12525
40	-	0	-	0.1405
41	-	0	-	0.14867
42	-	0	-	0.15539
43	-	0	-	0.17432
44	-	0	-	0.18425
45	-	0	-	0.20187
46	-	0	-	0.20817
47	-	0	-	0.22194
48	-	0	-	0.25033
49	-	0	-	0.26139
50	-	0	-	0.26496
51	-	0	-	0.27277
52	-	0	-	0.29811
53	-	0	-	0.3167
54	-	0	-	0.36571
55	-	0	-	0.36904
56	-	0	-	0.39941
57	-	0	-	0.4161
58	-	0	-	0.42126
59	-	0	-	0.43828
60	-	0	-	0.45853
61	-	0	-	0.46731
62	-	0	-	0.4751
63	-	0	-	0.48041
64	-	0	-	0.48356
65	-	0	-	0.50062
66	-	0	-	0.51867
67	-	0	-	0.55489
68	-	0	-	0.58093
69	-	0	-	0.59977
70	-	0	-	0.6061
71	-	0	-	0.61629
72	-	0	-	0.62266
73	-	0	-	0.67896
74	-	0	-	0.69344
75	-	0	-	0.69361
76	-	0	-	0.72558
77	-	0	-	0.76411
78	-	0	-	0.78101
79	-	0	-	0.80846
80	-	0	-	0.82867
81	-	0	-	0.85234
82	-	0	-	0.87749
83	-	0	-	0.92864
84	-	0	-	1.01999
85	-	0	-	1.02379
86	-	0	-	1.06742
87	-	0	-	1.08289
88	-	0	-	1.12212
89	-	0	-	1.15064
90	-	0	-	1.16354
91	-	0	-	1.16781
92	-	0	-	1.19609
93	-	0	-	1.20544
94	-	0	-	1.23391
95	-	0	-	1.2713
96	-	0	-	1.30539
97	-	0	-	1.43278
98	-	0	-	1.44588
99	-	0	-	1.52896
100	-	0	-	1.58971
101	-	0	-	1.66161
102	-	0	-	1.6939
103	-	0	-	1.70484
104	-	0	-	1.76068
105	-	0	-	1.76822
106	-	0	-	1.8761
107	-	0	-	1.94774
108	-	0	-	1.94942
109	-	0	-	2.0732
110	-	0	-	2.12413
111	-	0	-	2.13786
112	-	0	-	2.23265
113	-	0	-	2.25176
114	-	0	-	2.27815
115	-	0	-	2.28149
116	-	0	-	2.31605
117	-	0	-	2.33475
118	-	0	-	2.35908
119	-	0	-	2.38049
120	-	0	-	2.39527
121	-	0	-	2.41811
122	-	0	-	2.4628
123	-	0	-	2.48774
124	-	0	-	2.48962
125	-	0	-	2.53741
126	-	0	-	2.60299
127	-	0	-	2.62443
128	-	0	-	2.64353
129	-	0	-	2.6857
130	-	0	-	2.75145
131	-	0	-	2.79795
132	-	0	-	2.82542
133	-	0	-	2.86388
134	-	0	-	2.98016
135	-	0	-	3.18895
136	-	0	-	3.1936
137	-	0	-	3.22604
138	-	0	-	3.28367
139	-	-	3.28674
140	-	0	-	3.31975
141	-	0	-	3.34699
142	-	0	-	3.38503
143	-	0	-	3.39664
144	-	0	-	3.43019
145	-	0	-	3.44444
146	-	0	-	3.52367
147	-	0	-	3.55613
148	-	0	-	3.57762
149	-	0	-	3.60715
150	-	0	-	3.71198
151	-	0	-	3.86412
152	-	0	-	4.18335
153	-	0	-	4.21285
154	-	0	-	4.21809
155	-	0	-	4.31478
156	-	0	-	4.48197
157	-	0	-	5.03139
158	-	0	-	5.18755
159	-	0	-	5.97051
160	-	0	-	6.76076
161	-	0	-	6.80138
162	-	0	-	7.00208
163	-	0	-	7.15512
164	-	0	-	7.17757
165	-	0	-	9.79784
166	-	0	-	23.87982
167	-	0	-	23.92249
168	-	0	-	24.03032
169	-	0	-	25.84162
170	-	0	-	26.00548
171	-	0	-	26.96111
172	-	0	-	49.94809
173	-	0	-	215.79212
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.57526
2	C	-0.49030
3	C	0.58448
4	O	-0.50203
5	Cl	-0.11981
6	H	0.23781
7	H	0.23781
8	H	0.20711
9	H	0.21010
10	H	0.21010

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999367115	-	-10.044588936
2	C1 Val(2S)	1.088301213	-	-0.273848822
3	C1 Ryd(3S)	0.001322103	-	0.755073913
4	C1 Ryd(4S)	0.000192902	-	0.799206543
5	C1 Ryd(5S)	0.000000594	-	23.217799691
6	C1 Val(2p)	1.046850209	-	-0.108566061
7	C1 Ryd(4p)	0.001709291	-	0.506308525
8	C1 Ryd(3p)	0.000331726	-	0.252624909
9	C1 Ryd(5p)	0.000136059	-	3.110250677
10	C1 Val(2p)	1.209482718	-	-0.111867179
11	C1 Ryd(4p)	0.002876552	-	0.580492590
12	C1 Ryd(3p)	0.000116611	-	0.252554009
13	C1 Ryd(5p)	0.000028129	-	3.200694912
14	C1 Val(2p)	1.218424608	-	-0.114040423
15	C1 Ryd(4p)	0.001136483	-	0.506750712
16	C1 Ryd(3p)	0.000089390	-	0.219554856
17	C1 Ryd(5p)	0.000013871	-	3.144827097
18	C1 Ryd(3d)	0.000618717	-	1.782955243
19	C1 Ryd(4d)	0.000087215	-	2.783197787
20	C1 Ryd(3d)	0.000261619	-	1.690463982
21	C1 Ryd(4d)	0.000098278	-	2.667815671
22	C1 Ryd(3d)	0.001446023	-	1.826988881
23	C1 Ryd(4d)	0.000016171	-	2.862225593
24	C1 Ryd(3d)	0.000905744	-	1.893167588
25	C1 Ryd(4d)	0.000036119	-	2.917887226
26	C1 Ryd(3d)	0.001348428	-	1.834567897
27	C1 Ryd(4d)	0.000065831	-	2.861928321
28	C2 Cor(1S)	1.999129496	-	-10.075085563
29	C2 Val(2S)	1.057175116	-	-0.281704142
30	C2 Ryd(3S)	0.001491460	-	0.923770003
31	C2 Ryd(4S)	0.000433984	-	1.055941715
32	C2 Ryd(5S)	0.000000924	-	22.993647877
33	C2 Val(2p)	1.078242171	-	-0.133209368
34	C2 Ryd(3p)	0.002909472	-	0.567981891
35	C2 Ryd(4p)	0.000337524	-	0.799393759
36	C2 Ryd(5p)	0.000170162	-	2.722339541
37	C2 Val(2p)	1.120130330	-	-0.144213167
38	C2 Ryd(3p)	0.001348990	-	0.481615583
39	C2 Ryd(4p)	0.000268483	-	0.643833711
40	C2 Ryd(5p)	0.000075830	-	2.768615433
41	C2 Val(2p)	1.219403431	-	-0.135869171
42	C2 Ryd(4p)	0.001489910	-	0.565120937
43	C2 Ryd(3p)	0.000194260	-	0.538824063
44	C2 Ryd(5p)	0.000025130	-	2.844068777
45	C2 Ryd(3d)	0.001760038	-	1.524348994
46	C2 Ryd(4d)	0.000264776	-	3.272145554
47	C2 Ryd(3d)	0.001240746	-	1.287916341
48	C2 Ryd(4d)	0.000169107	-	3.015808579
49	C2 Ryd(3d)	0.000891826	-	1.400247993
50	C2 Ryd(4d)	0.000118631	-	3.213665127
51	C2 Ryd(3d)	0.001186481	-	1.548271724
52	C2 Ryd(4d)	0.000154774	-	3.276996103
53	C2 Ryd(3d)	0.001667349	-	1.495221410
54	C2 Ryd(4d)	0.000021591	-	3.212112812
55	C3 Cor(1S)	1.999289085	-	-10.221280019
56	C3 Val(2S)	0.905751759	-	-0.263299269
57	C3 Ryd(3S)	0.006719125	-	0.697894166
58	C3 Ryd(4S)	0.000267238	-	0.969588770
59	C3 Ryd(5S)	0.000027780	-	22.682276411
60	C3 Val(2p)	0.877676111	-	-0.160706930
61	C3 Ryd(4p)	0.005848530	-	0.974346911
62	C3 Ryd(3p)	0.001115752	-	0.520034300
63	C3 Ryd(5p)	0.000387118	-	2.529603147
64	C3 Val(2p)	0.838760399	-	-0.032917687
65	C3 Ryd(4p)	0.021734473	-	0.850828754
66	C3 Ryd(3p)	0.000469509	-	0.456857863
67	C3 Ryd(5p)	0.000248303	-	2.789252436
68	C3 Val(2p)	0.745835107	-	-0.169392450
69	C3 Ryd(4p)	0.002253868	-	0.669362750
70	C3 Ryd(3p)	0.000600418	-	0.384434932
71	C3 Ryd(5p)	0.000082260	-	2.406862362
72	C3 Ryd(3d)	0.001934670	-	2.670519133
73	C3 Ryd(4d)	0.000278017	-	3.183611909
74	C3 Ryd(3d)	0.001310412	-	1.996863562
75	C3 Ryd(4d)	0.000427383	-	2.649888592
76	C3 Ryd(3d)	0.001236921	-	2.340868539
77	C3 Ryd(4d)	0.000085228	-	2.749793591
78	C3 Ryd(3d)	0.002164820	-	2.674044808
79	C3 Ryd(4d)	0.000211493	-	3.393094421
80	C3 Ryd(3d)	0.000521485	-	2.253427241
81	C3 Ryd(4d)	0.000285578	-	2.968938188
82	O4 Cor(1S)	1.999694498	-	-18.880358258
83	O4 Val(2S)	1.684101410	-	-0.944996066
84	O4 Ryd(3S)	0.002028230	-	0.955262552
85	O4 Ryd(4S)	0.000126231	-	1.107809031
86	O4 Ryd(5S)	0.000000167	-	49.484407571
87	O4 Val(2p)	1.742384337	-	-0.311674463
88	O4 Ryd(3p)	0.005994236	-	0.561975559
89	O4 Ryd(4p)	0.000114082	-	1.012111376
90	O4 Ryd(5p)	0.000021203	-	5.106666714
91	O4 Val(2p)	1.654864981	-	-0.370413116
92	O4 Ryd(3p)	0.001183969	-	0.547639222
93	O4 Ryd(4p)	0.000156675	-	1.109218566
94	O4 Ryd(5p)	0.000115229	-	5.598168573
95	O4 Val(2p)	1.385142835	-	-0.294900373
96	O4 Ryd(3p)	0.001731365	-	0.468192850
97	O4 Ryd(4p)	0.000039158	-	0.930238948
98	O4 Ryd(5p)	0.000013081	-	4.943357157
99	O4 Ryd(3d)	0.007489801	-	1.774829983
100	O4 Ryd(4d)	0.000082135	-	6.923461063
101	O4 Ryd(3d)	0.000714380	-	1.474121517
102	O4 Ryd(4d)	0.000004538	-	6.702750864
103	O4 Ryd(3d)	0.006010496	-	1.539730463
104	O4 Ryd(4d)	0.000047287	-	6.812131593
105	O4 Ryd(3d)	0.007255318	-	1.868883898
106	O4 Ryd(4d)	0.000025386	-	6.930442031
107	O4 Ryd(3d)	0.002681122	-	1.673279409
108	O4 Ryd(4d)	0.000007995	-	6.802645718
109	Cl5 Cor(1S)	1.999999931	-	-100.248376136
110	Cl5 Cor(2S)	1.999762356	-	-10.498971757
111	Cl5 Val(3S)	1.889855204	-	-0.995508525
112	Cl5 Ryd(5S)	0.000826590	-	1.447731790
113	Cl5 Ryd(4S)	0.000280530	-	1.061009891
114	Cl5 Ryd(6S)	0.000000312	-	16.548880051
115	Cl5 Ryd(7S)	0.000000001	-	208.293168276
116	Cl5 Cor(2p)	1.999936835	-	-7.225959538
117	Cl5 Val(3p)	1.360774464	-	-0.288678489
118	Cl5 Ryd(4p)	0.002860663	-	0.366289625
119	Cl5 Ryd(5p)	0.000107187	-	0.589022015
120	Cl5 Ryd(6p)	0.000040045	-	3.644141595
121	Cl5 Ryd(7p)	0.000000509	-	24.915229348
122	Cl5 Cor(2p)	1.999989758	-	-7.218899298
123	Cl5 Val(3p)	1.952658088	-	-0.321794796
124	Cl5 Ryd(4p)	0.000959932	-	0.398283515
125	Cl5 Ryd(5p)	0.000167272	-	0.703635487
126	Cl5 Ryd(6p)	0.000007857	-	3.034190915
127	Cl5 Ryd(7p)	0.000000359	-	24.771274803
128	Cl5 Cor(2p)	1.999994534	-	-7.219920600
129	Cl5 Val(3p)	1.900184375	-	-0.324509539
130	Cl5 Ryd(4p)	0.000534573	-	0.384435451
131	Cl5 Ryd(5p)	0.000079745	-	0.665303560
132	Cl5 Ryd(6p)	0.000002290	-	2.891987243
133	Cl5 Ryd(7p)	0.000000202	-	24.725938277
134	Cl5 Ryd(3d)	0.001722306	-	0.904703021
135	Cl5 Ryd(4d)	0.000014929	-	2.592382009
136	Cl5 Ryd(3d)	0.002085814	-	0.645601456
137	Cl5 Ryd(4d)	0.000036273	-	2.455305237
138	Cl5 Ryd(3d)	0.000227035	-	0.529917586
139	Cl5 Ryd(4d)	0.000022524	-	2.329503964
140	Cl5 Ryd(3d)	0.004920410	-	0.893081242
141	Cl5 Ryd(4d)	0.000064028	-	2.582142198
142	Cl5 Ryd(3d)	0.001676749	-	0.663517452
143	Cl5 Ryd(4d)	0.000019994	-	2.446088090
144	H6 Val(1S)	0.760524003	-	0.005917546
145	H6 Ryd(2S)	0.001051193	-	0.602906893
146	H6 Ryd(3S)	0.000103851	-	2.171057440
147	H6 Ryd(2p)	0.000168356	-	2.137765850
148	H6 Ryd(2p)	0.000158347	-	2.256370331
149	H6 Ryd(2p)	0.000183613	-	2.487434651
150	H7 Val(1S)	0.760524003	-	0.005917546
151	H7 Ryd(2S)	0.001051193	-	0.602906893
152	H7 Ryd(3S)	0.000103851	-	2.171057440
153	H7 Ryd(2p)	0.000168356	-	2.137765850
154	H7 Ryd(2p)	0.000158347	-	2.256370331
155	H7 Ryd(2p)	0.000183613	-	2.487434651
156	H8 Val(1S)	0.791747059	-	0.015892214
157	H8 Ryd(2S)	0.000578834	-	0.645425144
158	H8 Ryd(3S)	0.000107167	-	2.090810838
159	H8 Ryd(2p)	0.000166432	-	2.227201294
160	H8 Ryd(2p)	0.000194276	-	2.600878312
161	H8 Ryd(2p)	0.000100918	-	1.915895898
162	H9 Val(1S)	0.788449801	-	0.022284531
163	H9 Ryd(2S)	0.000853403	-	0.715704100
164	H9 Ryd(3S)	0.000110088	-	2.045857455
165	H9 Ryd(2p)	0.000146686	-	2.123514723
166	H9 Ryd(2p)	0.000145697	-	2.157499677
167	H9 Ryd(2p)	0.000191433	-	2.498118761
168	H10 Val(1S)	0.788449801	-	0.022284531
169	H10 Ryd(2S)	0.000853403	-	0.715704100
170	H10 Ryd(3S)	0.000110088	-	2.045857455
171	H10 Ryd(2p)	0.000146686	-	2.123514723
172	H10 Ryd(2p)	0.000145697	-	2.157499677
173	H10 Ryd(2p)	0.000191433	-	2.498118761

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(28.94%)p2.45(70.98%)d0.00(0.08%)	0.957687432	-	-0.127874949
2	BD(1)C2(C1) 2s(30.06%)p2.32(69.85%)d0.00(0.08%)	1.033602101	-	-0.160435671
3	BD(1)C1(H8) 1s(23.40%)p3.27(76.51%)d0.00(0.10%)	1.198317678	-	-0.153181795
4	BD(1)H8(C1) 8s(99.97%)p0.00(0.03%)	0.791955228	-	0.017262167
5	BD(1)C1(H9) 1s(23.86%)p3.19(76.04%)d0.00(0.10%)	1.206917192	-	-0.156281323
6	BD(1)H9(C1) 9s(99.97%)p0.00(0.03%)	0.788652786	-	0.023850868
7	BD(1)C1(H10) 1s(23.86%)p3.19(76.04%)d0.00(0.10%)	1.206917192	-	-0.156281323
8	BD(1)H10(C1) 10s(99.97%)p0.00(0.03%)	0.788652786	-	0.023850868
9	BD(1)C2(C3) 2s(25.43%)p2.93(74.39%)d0.01(0.18%)	1.026247999	-	-0.166533697
10	BD(1)C3(C2) 3s(43.89%)p1.28(56.07%)d0.00(0.04%)	1.017283325	-	-0.176384362
11	BD(1)C2(H6) 2s(22.28%)p3.48(77.60%)d0.01(0.12%)	1.211437409	-	-0.175427374
12	BD(1)H6(C2) 6s(99.98%)p0.00(0.02%)	0.760716022	-	0.007711760
13	BD(1)C2(H7) 2s(22.28%)p3.48(77.60%)d0.01(0.12%)	1.211437409	-	-0.175427374
14	BD(1)H7(C2) 7s(99.98%)p0.00(0.02%)	0.760716022	-	0.007711760
15	BD(1)C3(O4) 3s(33.65%)p1.97(66.21%)d0.00(0.14%)	0.672955551	-	0.029202992
16	BD(1)O4(C3) 4s(46.14%)p1.15(53.27%)d0.01(0.60%)	1.347857167	-	-0.596080941
17	BD(2)C3(O4) 3s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.747027877	-	-0.165405910
18	BD(2)O4(C3) 4s(0.00%)p1.00(99.55%)d0.00(0.45%)	1.391777981	-	-0.296771519
19	BD(1)C3(Cl5) 3s(22.64%)p3.41(77.17%)d0.01(0.18%)	0.939442735	-	-0.266230655
20	BD(1)Cl5(C3) 5s(13.79%)p6.21(85.63%)d0.04(0.57%)	1.246201109	-	-0.335311869
21	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999363752	-	-10.044387342
22	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999126354	-	-10.075510283
23	CR(1)C3 s(100.00%)	1.999291849	-	-10.221121855
24	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999691886	-	-18.882101776
25	CR(1)Cl5 s(100.00%)	1.999999931	-	-100.248381768
26	CR(2)Cl5 s(100.00%)p0.00(0.00%)	1.999761384	-	-10.499571380
27	CR(3)Cl5 s(0.00%)p1.00(100.00%)	1.999936736	-	-7.225925295
28	CR(4)Cl5 s(0.00%)p1.00(100.00%)	1.999989737	-	-7.218916316
29	CR(5)Cl5 s(0.00%)p1.00(100.00%)	1.999994442	-	-7.219887124
30	LP(1)O4 s(53.31%)p0.87(46.55%)d0.00(0.15%)	1.975986985	-	-0.715353334
31	LP(2)O4 s(0.54%)p99.99(99.11%)d0.63(0.35%)	1.776153713	-	-0.312230051
32	LP(1)Cl5 s(85.49%)p0.17(14.50%)d0.00(0.00%)	1.993174514	-	-0.927897377
33	LP(2)Cl5 s(0.72%)p99.99(99.25%)d0.03(0.02%)	1.972628777	-	-0.328412834
34	LP(3)Cl5 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.901818221	-	-0.324475580
35	RY*(1)C1 s(9.47%)p9.38(88.80%)d0.18(1.73%)	0.003615572	-	0.735402316
36	RY*(2)C1 s(0.00%)p1.00(86.74%)d0.15(13.26%)	0.001185143	-	0.867174205
37	RY*(3)C1 s(29.51%)p1.99(58.57%)d0.40(11.92%)	0.000539282	-	1.576160960
38	RY*(4)C1 s(14.28%)p3.13(44.72%)d2.87(40.99%)	0.000301586	-	1.337719526
39	RY*(5)C1 s(24.73%)p1.54(38.03%)d1.51(37.24%)	0.000173944	-	0.715623655
40	RY*(6)C1 s(13.34%)p2.26(30.14%)d4.24(56.52%)	0.000109162	-	1.334501947
41	RY*(7)C1 s(0.00%)p1.00(33.37%)d2.00(66.63%)	0.000055685	-	0.743038421
42	RY*(8)C1 s(26.63%)p0.36(9.46%)d2.40(63.91%)	0.000034632	-	1.565615071
43	RY*(9)C1 s(0.66%)p99.99(86.24%)d19.98(13.11%)	0.000003687	-	2.842767576
44	RY*(10)C1 s(99.50%)p0.00(0.06%)d0.00(0.44%)	0.000000215	-	23.197056011
45	RY*(11)C1 s(52.43%)p0.34(17.88%)d0.57(29.69%)	0.000001928	-	1.120282604
46	RY*(12)C1 s(0.00%)p1.00(98.74%)d0.01(1.26%)	0.000000145	-	3.209446329
47	RY*(13)C1 s(2.92%)p20.99(61.36%)d12.22(35.72%)	0.000007209	-	2.231647806
48	RY*(14)C1 s(8.01%)p3.81(30.53%)d7.67(61.46%)	0.000008922	-	2.257234747
49	RY*(15)C1 s(0.00%)p1.00(24.97%)d3.01(75.03%)	0.000001125	-	1.358152744
50	RY*(16)C1 s(0.00%)p1.00(35.12%)d1.85(64.88%)	0.000004990	-	2.145043997
51	RY*(17)C1 s(0.00%)p1.00(14.43%)d5.93(85.57%)	0.000003004	-	1.631547831
52	RY*(18)C1 s(0.00%)p1.00(6.78%)d13.76(93.22%)	0.000005108	-	2.962022546
53	RY*(19)C1 s(14.28%)p3.98(56.80%)d2.02(28.92%)	0.000004674	-	0.737564799
54	RY*(20)C1 s(0.11%)p49.96(5.63%)d99.99(94.25%)	0.000000652	-	3.138362281
55	RY*(21)C1 s(0.47%)p99.99(66.10%)d71.49(33.43%)	0.000003287	-	0.778334942
56	RY*(22)C1 s(3.60%)p1.66(5.97%)d25.13(90.43%)	0.000000523	-	3.167731622
57	RY*(1)C2 s(5.08%)p16.92(86.00%)d1.75(8.91%)	0.003049694	-	0.764957225
58	RY*(2)C2 s(0.00%)p1.00(85.67%)d0.17(14.33%)	0.001534112	-	0.870138317
59	RY*(3)C2 s(30.59%)p1.80(55.06%)d0.47(14.36%)	0.001251137	-	0.811465944
60	RY*(4)C2 s(28.87%)p1.11(32.10%)d1.35(39.02%)	0.001015000	-	1.175413479
61	RY*(5)C2 s(11.00%)p4.02(44.20%)d4.07(44.80%)	0.000440945	-	1.334608819
62	RY*(6)C2 s(21.57%)p0.64(13.87%)d2.99(64.57%)	0.000324083	-	1.804043302
63	RY*(7)C2 s(0.00%)p1.00(14.00%)d6.14(86.00%)	0.000291042	-	1.050735528
64	RY*(8)C2 s(5.85%)p7.93(46.40%)d8.15(47.74%)	0.000244594	-	1.384583442
65	RY*(9)C2 s(0.00%)p1.00(1.57%)d62.52(98.43%)	0.000119097	-	3.284582975
66	RY*(10)C2 s(18.41%)p4.09(75.27%)d0.34(6.32%)	0.000117131	-	2.231307567
67	RY*(11)C2 s(16.52%)p3.96(65.50%)d1.09(17.98%)	0.000036159	-	1.016996768
68	RY*(12)C2 s(25.90%)p2.49(64.55%)d0.37(9.55%)	0.000011498	-	0.932277125
69	RY*(13)C2 s(22.25%)p3.43(76.20%)d0.07(1.55%)	0.000000169	-	2.251120451
70	RY*(14)C2 s(10.22%)p2.46(25.16%)d6.32(64.62%)	0.000003026	-	2.468988200
71	RY*(15)C2 s(99.31%)p0.01(0.52%)d0.00(0.17%)	0.000000007	-	22.965498962
72	RY*(16)C2 s(0.00%)p1.00(88.90%)d0.12(11.10%)	0.000000001	-	0.533588394
73	RY*(17)C2 s(0.00%)p1.00(2.71%)d35.91(97.29%)	0.000000000	-	1.050583137
74	RY*(18)C2 s(0.00%)p1.00(7.53%)d12.28(92.47%)	0.000000000	-	3.195192702
75	RY*(19)C2 s(0.00%)p1.00(99.77%)d0.00(0.23%)	0.000000000	-	2.878974610
76	RY*(20)C2 s(0.87%)p4.84(4.21%)d99.99(94.92%)	0.000006430	-	3.399366777
77	RY*(21)C2 s(2.61%)p2.97(7.74%)d34.39(89.66%)	0.000005895	-	1.522138792
78	RY*(22)C2 s(0.88%)p4.13(3.63%)d99.99(95.49%)	0.000000701	-	3.208578399
79	RY*(1)C3 s(11.34%)p7.75(87.90%)d0.07(0.75%)	0.023180196	-	0.761034729
80	RY*(2)C3 s(14.32%)p3.22(46.13%)d2.76(39.55%)	0.005410713	-	1.435275598
81	RY*(3)C3 s(6.09%)p10.86(66.21%)d4.54(27.69%)	0.004318603	-	1.505808848
82	RY*(4)C3 s(0.00%)p1.00(49.39%)d1.02(50.61%)	0.003847085	-	1.133552644
83	RY*(5)C3 s(25.88%)p0.72(18.53%)d2.15(55.60%)	0.001019368	-	1.468692983
84	RY*(6)C3 s(0.00%)p1.00(20.09%)d3.98(79.91%)	0.000916876	-	2.009040704
85	RY*(7)C3 s(26.24%)p2.23(58.42%)d0.58(15.33%)	0.000400140	-	1.336235274
86	RY*(8)C3 s(45.47%)p0.35(15.82%)d0.85(38.71%)	0.000197105	-	1.772924343
87	RY*(9)C3 s(22.78%)p2.68(61.06%)d0.71(16.16%)	0.000076718	-	3.904881096
88	RY*(10)C3 s(11.18%)p2.30(25.78%)d5.64(63.04%)	0.000067408	-	4.359476792
89	RY*(11)C3 s(0.00%)p1.00(56.50%)d0.77(43.50%)	0.000038782	-	1.108396890
90	RY*(12)C3 s(2.26%)p22.87(51.70%)d20.36(46.04%)	0.000016683	-	2.444585675
91	RY*(13)C3 s(15.80%)p1.22(19.29%)d4.11(64.91%)	0.000022464	-	2.991942784
92	RY*(14)C3 s(5.53%)p15.50(85.67%)d1.59(8.81%)	0.000000949	-	3.805823425
93	RY*(15)C3 s(68.24%)p0.08(5.56%)d0.38(26.20%)	0.000000389	-	14.940519067
94	RY*(16)C3 s(0.00%)p1.00(8.86%)d10.29(91.14%)	0.000000000	-	3.023035230
95	RY*(17)C3 s(0.00%)p1.00(77.89%)d0.28(22.11%)	0.000000878	-	0.939163454
96	RY*(18)C3 s(0.00%)p1.00(0.75%)d99.99(99.25%)	0.000000000	-	2.668245346
97	RY*(19)C3 s(0.00%)p1.00(86.66%)d0.15(13.34%)	0.000000098	-	2.312653521
98	RY*(20)C3 s(7.72%)p0.66(5.13%)d11.28(87.14%)	0.000003280	-	3.405991672
99	RY*(21)C3 s(20.05%)p2.59(51.93%)d1.40(28.02%)	0.000003341	-	2.652999435
100	RY*(22)C3 s(16.88%)p0.08(1.42%)d4.84(81.70%)	0.000000426	-	2.784456709
101	RY*(1)O4 s(7.30%)p12.49(91.13%)d0.22(1.57%)	0.006393163	-	0.690987076
102	RY*(2)O4 s(0.00%)p1.00(89.58%)d0.12(10.42%)	0.001829877	-	0.741822238
103	RY*(3)O4 s(39.28%)p1.48(57.98%)d0.07(2.74%)	0.001111005	-	0.518906604
104	RY*(4)O4 s(46.27%)p1.04(47.99%)d0.12(5.74%)	0.000767818	-	1.166479526
105	RY*(5)O4 s(4.28%)p5.67(24.25%)d16.70(71.48%)	0.000162428	-	2.058022010
106	RY*(6)O4 s(0.47%)p48.89(23.11%)d99.99(76.42%)	0.000137234	-	1.620867151
107	RY*(7)O4 s(0.00%)p1.00(15.64%)d5.39(84.36%)	0.000073169	-	1.481483248
108	RY*(8)O4 s(4.69%)p12.26(57.56%)d8.04(37.75%)	0.000037178	-	2.042056500
109	RY*(9)O4 s(0.00%)p1.00(79.72%)d0.25(20.28%)	0.000022113	-	1.272247416
110	RY*(10)O4 s(27.91%)p0.93(26.05%)d1.65(46.04%)	0.000008785	-	2.816804732
111	RY*(11)O4 s(11.67%)p3.41(39.78%)d4.16(48.56%)	0.000008207	-	1.589763190
112	RY*(12)O4 s(0.00%)p1.00(99.58%)d0.00(0.42%)	0.000000000	-	4.881051587
113	RY*(13)O4 s(0.84%)p99.99(98.77%)d0.47(0.39%)	0.000002139	-	4.996907294
114	RY*(14)O4 s(7.86%)p0.88(6.91%)d10.84(85.23%)	0.000001375	-	6.172266575
115	RY*(15)O4 s(99.97%)p0.00(0.01%)d0.00(0.01%)	0.000000032	-	49.490121976
116	RY*(16)O4 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000000000	-	6.468459995
117	RY*(17)O4 s(0.00%)p1.00(11.45%)d7.74(88.55%)	0.000000001	-	1.478764824
118	RY*(18)O4 s(0.00%)p1.00(4.29%)d22.32(95.71%)	0.000000000	-	6.548565230
119	RY*(19)O4 s(0.80%)p92.78(73.82%)d31.90(25.38%)	0.000004299	-	1.556574534
120	RY*(20)O4 s(0.02%)p77.73(1.48%)d99.99(98.50%)	0.000000199	-	6.715792206
121	RY*(21)O4 s(48.48%)p1.06(51.32%)d0.00(0.20%)	0.000003241	-	3.308152277
122	RY*(22)O4 s(0.18%)p4.97(0.91%)d99.99(98.91%)	0.000000149	-	6.711423814
123	RY*(1)Cl5 s(9.67%)p5.39(52.14%)d3.95(38.19%)	0.003282506	-	0.524320312
124	RY*(2)Cl5 s(0.19%)p99.99(40.10%)d99.99(59.71%)	0.001322142	-	0.687302988
125	RY*(3)Cl5 s(0.00%)p1.00(26.30%)d2.80(73.70%)	0.001084590	-	0.569698696
126	RY*(4)Cl5 s(0.00%)p1.00(30.34%)d2.30(69.66%)	0.000259518	-	0.492067142
127	RY*(5)Cl5 s(11.65%)p6.89(80.29%)d0.69(8.06%)	0.000212127	-	0.721540951
128	RY*(6)Cl5 s(6.96%)p2.55(17.75%)d10.83(75.29%)	0.000065888	-	0.804959418
129	RY*(7)Cl5 s(2.37%)p18.49(43.75%)d22.77(53.88%)	0.000040133	-	0.820758434
130	RY*(8)Cl5 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.000000088	-	24.956543764
131	RY*(9)Cl5 s(2.76%)p27.45(75.69%)d7.82(21.55%)	0.000008550	-	0.651491137
132	RY*(10)Cl5 s(68.59%)p0.38(25.77%)d0.08(5.63%)	0.000003337	-	1.396884114
133	RY*(11)Cl5 s(0.01%)p1.00(99.92%)d0.00(0.08%)	0.000000651	-	2.924833867
134	RY*(12)Cl5 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000000101	-	24.767659420
135	RY*(13)Cl5 s(0.00%)p1.00(78.17%)d0.28(21.83%)	0.000003407	-	0.679220561
136	RY*(14)Cl5 s(0.00%)p1.00(58.14%)d0.72(41.86%)	0.000005849	-	0.569956739
137	RY*(15)Cl5 s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.000000752	-	2.904768491
138	RY*(16)Cl5 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.000000018	-	24.766041390
139	RY*(17)Cl5 s(99.72%)p0.00(0.13%)d0.00(0.15%)	0.000000084	-	16.392340191
140	RY*(18)Cl5 s(0.03%)p49.48(1.28%)d99.99(98.70%)	0.000001946	-	2.563674055
141	RY*(19)Cl5 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	-	208.302307496
142	RY*(20)Cl5 s(0.00%)p1.00(4.60%)d20.74(95.40%)	0.000000310	-	2.341764528
143	RY*(21)Cl5 s(86.60%)p0.07(6.09%)d0.08(7.30%)	0.000002744	-	1.125630460
144	RY*(22)Cl5 s(0.00%)p1.00(2.62%)d37.23(97.38%)	0.000000259	-	2.304407794
145	RY*(23)Cl5 s(9.60%)p5.76(55.33%)d3.65(35.07%)	0.000006670	-	0.863876874
146	RY*(24)Cl5 s(1.58%)p1.37(2.17%)d61.07(96.26%)	0.000002550	-	2.424153283
147	RY*(25)Cl5 s(0.15%)p99.99(98.32%)d10.31(1.53%)	0.000003731	-	3.483067089
148	RY*(26)Cl5 s(0.14%)p13.71(1.90%)d99.99(97.96%)	0.000000875	-	2.429655773
149	RY*(1)H6 s(97.24%)p0.03(2.76%)	0.001081777	-	0.692823279
150	RY*(2)H6 s(33.11%)p2.02(66.89%)	0.000161990	-	2.078683396
151	RY*(3)H6 s(4.02%)p23.88(95.98%)	0.000124291	-	2.004078972
152	RY*(4)H6 s(62.78%)p0.59(37.22%)	0.000072478	-	2.135130985
153	RY*(5)H6 s(2.87%)p33.79(97.13%)	0.000032803	-	2.743024320
154	RY*(1)H7 s(97.24%)p0.03(2.76%)	0.001081777	-	0.692823279
155	RY*(2)H7 s(33.11%)p2.02(66.89%)	0.000161990	-	2.078683396
156	RY*(3)H7 s(4.02%)p23.88(95.98%)	0.000124291	-	2.004078972
157	RY*(4)H7 s(62.78%)p0.59(37.22%)	0.000072478	-	2.135130984
158	RY*(5)H7 s(2.87%)p33.79(97.13%)	0.000032803	-	2.743024320
159	RY*(1)H8 s(93.27%)p0.07(6.73%)	0.000618060	-	0.816821484
160	RY*(2)H8 s(54.29%)p0.84(45.71%)	0.000147278	-	2.001615927
161	RY*(3)H8 s(0.00%)p1.00(100.00%)	0.000100918	-	1.915895898
162	RY*(4)H8 s(47.38%)p1.11(52.62%)	0.000061390	-	2.107799808
163	RY*(5)H8 s(5.08%)p18.67(94.92%)	0.000011812	-	2.636708415
164	RY*(1)H9 s(97.58%)p0.02(2.42%)	0.000873969	-	0.785357098
165	RY*(2)H9 s(47.93%)p1.09(52.07%)	0.000154621	-	2.006053727
166	RY*(3)H9 s(1.78%)p55.18(98.22%)	0.000113025	-	1.976006480
167	RY*(4)H9 s(49.21%)p1.03(50.79%)	0.000069351	-	2.117874937
168	RY*(5)H9 s(3.52%)p27.40(96.48%)	0.000033356	-	2.653836135
169	RY*(1)H10 s(97.58%)p0.02(2.42%)	0.000873969	-	0.785357098
170	RY*(2)H10 s(47.93%)p1.09(52.07%)	0.000154621	-	2.006053727
171	RY*(3)H10 s(1.78%)p55.18(98.22%)	0.000113025	-	1.976006480
172	RY*(4)H10 s(49.21%)p1.03(50.79%)	0.000069351	-	2.117874937
173	RY*(5)H10 s(3.52%)p27.40(96.48%)	0.000033356	-	2.653836135

ÿ ÿ

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	319, 320	1.981708616	-	-0.644241357
2	BD(1)C1-H8	321, 322	1.985202279	-	-0.518172719
3	BD(1)C1-H9	323, 324	1.988761419	-	-0.517530307
4	BD(1)C1-H10	325, 326	1.988761419	-	-0.517530307
5	BD(1)C2-C3	327, 328	1.984373313	-	-0.703197007
6	BD(1)C2-H6	329, 330	1.958311484	-	-0.529649247
7	BD(1)C2-H7	331, 332	1.958311484	-	-0.529649247
8	BD(1)C3-O4	333, 334	1.997708660	-	-1.195364884
9	BD(2)C3-O4	335, 336	1.991649024	-	-0.437529974
10	BD(1)C3-Cl5	337, 338	1.984070332	-	-0.656979869
11	CR(1)C1	339	1.999363752	-	-10.044387342
12	CR(1)C2	340	1.999126354	-	-10.075510283
13	CR(1)C3	341	1.999291849	-	-10.221121855
14	CR(1)O4	342	1.999691886	-	-18.882101776
15	CR(1)Cl5	343	1.999999931	-	-100.248381768
16	CR(2)Cl5	344	1.999761383	-	-10.499571375
17	CR(3)Cl5	345	1.999936736	-	-7.225925295
18	CR(4)Cl5	346	1.999989737	-	-7.218916316
19	CR(5)Cl5	347	1.999994441	-	-7.219887120
20	LP(1)O4	348	1.975986985	-	-0.715353334
21	LP(2)O4	349	1.776153713	-	-0.312230051
22	LP(1)Cl5	350	1.993174513	-	-0.927897377
23	LP(2)Cl5	351	1.972628777	-	-0.328412834
24	LP(3)Cl5	352	1.901818220	-	-0.324475580
25	RY*(1)C1	353	0.003615572	-	0.735402316
26	RY*(2)C1	354	0.001185143	-	0.867174205
27	RY*(3)C1	355	0.000539282	-	1.576160960
28	RY*(4)C1	356	0.000301586	-	1.337719526
29	RY*(5)C1	357	0.000173944	-	0.715623655
30	RY*(6)C1	358	0.000109162	-	1.334501947
31	RY*(7)C1	359	0.000055685	-	0.743038421
32	RY*(8)C1	360	0.000034632	-	1.565615071
33	RY*(9)C1	361	0.000003687	-	2.842767576
34	RY*(10)C1	362	0.000000215	-	23.197056011
35	RY*(11)C1	363	0.000001928	-	1.120282604
36	RY*(12)C1	364	0.000000145	-	3.209446329
37	RY*(13)C1	365	0.000007209	-	2.231647806
38	RY*(14)C1	366	0.000008922	-	2.257234747
39	RY*(15)C1	367	0.000001125	-	1.358152744
40	RY*(16)C1	368	0.000004990	-	2.145043997
41	RY*(17)C1	369	0.000003004	-	1.631547831
42	RY*(18)C1	370	0.000005108	-	2.962022546
43	RY*(19)C1	371	0.000004674	-	0.737564799
44	RY*(20)C1	372	0.000000652	-	3.138362281
45	RY*(21)C1	373	0.000003287	-	0.778334942
46	RY*(22)C1	374	0.000000523	-	3.167731622
47	RY*(1)C2	375	0.003049694	-	0.764957225
48	RY*(2)C2	376	0.001534112	-	0.870138317
49	RY*(3)C2	377	0.001251137	-	0.811465944
50	RY*(4)C2	378	0.001015000	-	1.175413479
51	RY*(5)C2	379	0.000440945	-	1.334608819
52	RY*(6)C2	380	0.000324083	-	1.804043302
RY*(7)C2	381	0.000291042	-	1.050735528
54	RY*(8)C2	382	0.000244594	-	1.384583442
55	RY*(9)C2	383	0.000119097	-	3.284582975
56	RY*(10)C2	384	0.000117131	-	2.231307567
57	RY*(11)C2	385	0.000036159	-	1.016996768
58	RY*(12)C2	386	0.000011498	-	0.932277125
59	RY*(13)C2	387	0.000000169	-	2.251120451
60	RY*(14)C2	388	0.000003026	-	2.468988200
61	RY*(15)C2	389	0.000000007	-	22.965498962
62	RY*(16)C2	390	0.000000001	-	0.533588394
63	RY*(17)C2	391	0.000000000	-	1.050583137
64	RY*(18)C2	392	0.000000000	-	3.195192702
65	RY*(19)C2	393	0.000000000	-	2.878974610
66	RY*(20)C2	394	0.000006430	-	3.399366777
67	RY*(21)C2	395	0.000005895	-	1.522138792
68	RY*(22)C2	396	0.000000701	-	3.208578399
69	RY*(1)C3	397	0.023180196	-	0.761034729
70	RY*(2)C3	398	0.005410713	-	1.435275598
71	RY*(3)C3	399	0.004318603	-	1.505808848
72	RY*(4)C3	400	0.003847085	-	1.133552644
73	RY*(5)C3	401	0.001019368	-	1.468692983
74	RY*(6)C3	402	0.000916876	-	2.009040704
75	RY*(7)C3	403	0.000400140	-	1.336235274
76	RY*(8)C3	404	0.000197105	-	1.772924343
77	RY*(9)C3	405	0.000076718	-	3.904881096
78	RY*(10)C3	406	0.000067408	-	4.359476792
79	RY*(11)C3	407	0.000038782	-	1.108396890
80	RY*(12)C3	408	0.000016683	-	2.444585675
81	RY*(13)C3	409	0.000022464	-	2.991942784
82	RY*(14)C3	410	0.000000949	-	3.805823425
83	RY*(15)C3	411	0.000000389	-	14.940519067
84	RY*(16)C3	412	0.000000000	-	3.023035230
85	RY*(17)C3	413	0.000000878	-	0.939163454
86	RY*(18)C3	414	0.000000000	-	2.668245346
87	RY*(19)C3	415	0.000000098	-	2.312653521
88	RY*(20)C3	416	0.000003280	-	3.405991672
89	RY*(21)C3	417	0.000003341	-	2.652999435
90	RY*(22)C3	418	0.000000426	-	2.784456709
91	RY*(1)O4	419	0.006393163	-	0.690987076
92	RY*(2)O4	420	0.001829877	-	0.741822238
93	RY*(3)O4	421	0.001111005	-	0.518906604
94	RY*(4)O4	422	0.000767818	-	1.166479526
95	RY*(5)O4	423	0.000162428	-	2.058022010
96	RY*(6)O4	424	0.000137234	-	1.620867151
97	RY*(7)O4	425	0.000073169	-	1.481483248
98	RY*(8)O4	426	0.000037178	-	2.042056500
99	RY*(9)O4	427	0.000022113	-	1.272247416
100	RY*(10)O4	428	0.000008785	-	2.816804732
101	RY*(11)O4	429	0.000008207	-	1.589763190
102	RY*(12)O4	430	0.000000000	-	4.881051587
103	RY*(13)O4	431	0.000002139	-	4.996907294
104	RY*(14)O4	432	0.000001375	-	6.172266575
105	RY*(15)O4	433	0.000000032	-	49.490121976
106	RY*(16)O4	434	0.000000000	-	6.468459995
107	RY*(17)O4	435	0.000000001	-	1.478764824
108	RY*(18)O4	436	0.000000000	-	6.548565230
109	RY*(19)O4	437	0.000004299	-	1.556574534
110	RY*(20)O4	438	0.000000199	-	6.715792206
111	RY*(21)O4	439	0.000003241	-	3.308152277
112	RY*(22)O4	440	0.000000149	-	6.711423814
113	RY*(1)Cl5	441	0.003282506	-	0.524320312
114	RY*(2)Cl5	442	0.001322142	-	0.687302988
115	RY*(3)Cl5	443	0.001084590	-	0.569698696
116	RY*(4)Cl5	444	0.000259518	-	0.492067142
117	RY*(5)Cl5	445	0.000212127	-	0.721540951
118	RY*(6)Cl5	446	0.000065888	-	0.804959418
119	RY*(7)Cl5	447	0.000040133	-	0.820758434
120	RY*(8)Cl5	448	0.000000088	-	24.956543764
121	RY*(9)Cl5	449	0.000008550	-	0.651491137
122	RY*(10)Cl5	450	0.000003337	-	1.396884114
123	RY*(11)Cl5	451	0.000000651	-	2.924833867
124	RY*(12)Cl5	452	0.000000101	-	24.767659420
125	RY*(13)Cl5	453	0.000003407	-	0.679220561
126	RY*(14)Cl5	454	0.000005849	-	0.569956739
127	RY*(15)Cl5	455	0.000000752	-	2.904768491
128	RY*(16)Cl5	456	0.000000018	-	24.766041390
129	RY*(17)Cl5	457	0.000000084	-	16.392340191
130	RY*(18)Cl5	458	0.000001946	-	2.563674055
131	RY*(19)Cl5	459	0.000000000	-	208.302307496
132	RY*(20)Cl5	460	0.000000310	-	2.341764528
133	RY*(21)Cl5	461	0.000002744	-	1.125630460
134	RY*(22)Cl5	462	0.000000259	-	2.304407794
135	RY*(23)Cl5	463	0.000006670	-	0.863876874
136	RY*(24)Cl5	464	0.000002550	-	2.424153283
137	RY*(25)Cl5	465	0.000003731	-	3.483067089
138	RY*(26)Cl5	466	0.000000875	-	2.429655773
139	RY*(1)H6	467	0.001081777	-	0.692823279
140	RY*(2)H6	468	0.000161990	-	2.078683396
141	RY*(3)H6	469	0.000124291	-	2.004078972
142	RY*(4)H6	470	0.000072478	-	2.135130985
143	RY*(5)H6	471	0.000032803	-	2.743024320
144	RY*(1)H7	472	0.001081777	-	0.692823279
145	RY*(2)H7	473	0.000161990	-	2.078683396
146	RY*(3)H7	474	0.000124291	-	2.004078972
147	RY*(4)H7	475	0.000072478	-	2.135130984
148	RY*(5)H7	476	0.000032803	-	2.743024320
149	RY*(1)H8	477	0.000618060	-	0.816821484
150	RY*(2)H8	478	0.000147278	-	2.001615927
151	RY*(3)H8	479	0.000100918	-	1.915895898
152	RY*(4)H8	480	0.000061390	-	2.107799808
153	RY*(5)H8	481	0.000011812	-	2.636708415
154	RY*(1)H9	482	0.000873969	-	0.785357098
155	RY*(2)H9	483	0.000154621	-	2.006053727
156	RY*(3)H9	484	0.000113025	-	1.976006480
157	RY*(4)H9	485	0.000069351	-	2.117874937
RY*(5)H9	486	0.000033356	-	2.653836135
159	RY*(1)H10	487	0.000873969	-	0.785357098
160	RY*(2)H10	488	0.000154621	-	2.006053727
161	RY*(3)H10	489	0.000113025	-	1.976006480
162	RY*(4)H10	490	0.000069351	-	2.117874937
163	RY*(5)H10	491	0.000033356	-	2.653836135
164	BD*(1)C1-C2		0.009580916	-	0.355930737
165	BD*(1)C1-H8		0.005070626	-	0.382253092
166	BD*(1)C1-H9		0.006808558	-	0.385099852
167	BD*(1)C1-H10		0.006808558	-	0.385099852
168	BD*(1)C2-C3		0.059158011	-	0.360278948
169	BD*(1)C2-H6		0.013841947	-	0.361933633
170	BD*(1)C2-H7		0.013841947	-	0.361933633
171	BD*(1)C3-O4		0.023104058	-	0.628486934
172	BD*(2)C3-O4		0.147156834	-	-0.024647456
173	BD*(1)C3-Cl5		0.201573511	-	0.055437345

IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD