WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C2H2ClO2(1-)
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-688.243872694 Hartree
Dipole Moment	5.0310 Debye
Server	class (386695)
CPU time	106.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	10.4065514	0.34712519019
b	2.2938656	0.07651512034
c	1.9020333	0.06344500168

Atom	Symbol	Charge
1	C	-0.160659
2	C	0.285268
3	O	-0.613528
4	O	-0.568601
5	Cl	-0.180923
6	H	0.119222
7	H	0.119222

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-101.38252
2	-	2	-	-18.89267
3	-	2	-	-18.89077
4	-	2	-	-10.08697
5	-	2	-	-10.06659
6	-	2	-	-9.29641
7	-	2	-	-7.06018
8	-	2	-	-7.05174
9	-	2	-	-7.05161
10	-	2	-	-0.85576
11	-	2	-	-0.77259
12	-	2	-	-0.68123
13	-	2	-	-0.52907
14	-	2	-	-0.34222
15	-	2	-	-0.30641
16	-	2	-	-0.26517
17	-	2	-	-0.26104
18	-	2	-	-0.2235
19	-	2	-	-0.20519
20	-	2	-	-0.15325
21	-	2	-	-0.14796
22	-	2	-	-0.0814
23	-	2	-	-0.07035
24	-	2	-	-0.06636
25	-	0	-	0.13433
26	-	0	-	0.1384
27	-	0	-	0.17918
28	-	0	-	0.18134
29	-	0	-	0.19973
30	-	0	-	0.21107
31	-	0	-	0.21153
32	-	0	-	0.21377
33	-	0	-	0.21952
34	-	0	-	0.21965
35	-	0	-	0.22831
36	-	0	-	0.24553
37	-	0	-	0.26262
38	-	0	-	0.30728
39	-	0	-	0.33634
40	-	0	-	0.3545
41	-	0	-	0.37937
42	-	0	-	0.38037
43	-	0	-	0.38791
44	-	0	-	0.41807
45	-	0	-	0.43584
46	-	0	-	0.44336
47	-	0	-	0.44695
48	-	0	-	0.48287
49	-	0	-	0.48753
50	-	0	-	0.53185
51	-	0	-	0.543
52	-	0	-	0.56687
53	-	0	-	0.59474
54	-	0	-	0.59984
55	-	0	-	0.62224
56	-	0	-	0.63255
57	-	0	-	0.64532
58	-	0	-	0.67839
59	-	0	-	0.69894
60	-	0	-	0.70837
61	-	0	-	0.73795
62	-	0	-	0.78369
63	-	0	-	0.80987
64	-	0	-	0.8127
65	-	0	-	0.83213
66	-	0	-	0.87422
67	-	0	-	0.91804
68	-	0	-	0.95312
69	-	0	-	0.95348
70	-	0	-	1.02616
71	-	0	-	1.0613
72	-	0	-	1.13646
73	-	0	-	1.19486
74	-	0	-	1.22431
75	-	0	-	1.22684
76	-	0	-	1.23619
77	-	0	-	1.27269
78	-	0	-	1.30671
79	-	0	-	1.33965
80	-	0	-	1.35916
81	-	0	-	1.36912
82	-	0	-	1.38413
83	-	0	-	1.42239
84	-	0	-	1.44626
85	-	0	-	1.63762
86	-	0	-	1.72393
87	-	0	-	1.72873
88	-	0	-	1.74875
89	-	0	-	1.77983
90	-	0	-	1.8407
91	-	0	-	1.86823
92	-	0	-	1.89378
93	-	0	-	1.98423
94	-	0	-	2.08741
95	-	0	-	2.12788
96	-	0	-	2.24764
97	-	0	-	2.26605
98	-	0	-	2.27641
99	-	0	-	2.37097
100	-	0	-	2.43357
101	-	0	-	2.46268
102	-	0	-	2.50736
103	-	0	-	2.52689
104	-	0	-	2.54327
105	-	0	-	2.57134
106	-	0	-	2.57957
107	-	0	-	2.66516
108	-	0	-	2.66909
109	-	0	-	2.72951
110	-	0	-	2.74858
111	-	0	-	2.81491
112	-	0	-	2.88907
113	-	0	-	2.89936
114	-	0	-	2.9838
115	-	0	-	3.07087
116	-	0	-	3.19014
117	-	0	-	3.33692
118	-	0	-	3.47228
119	-	0	-	3.52422
120	-	0	-	3.55421
121	-	0	-	3.56378
122	-	0	-	3.62815
123	-	0	-	3.63361
124	-	0	-	3.69474
125	-	0	-	3.71598
126	-	0	-	3.83244
127	-	0	-	3.9848
128	-	0	-	4.03624
129	-	0	-	4.34374
130	-	0	-	4.39677
131	-	0	-	5.24339
132	-	0	-	5.26127
133	-	0	-	5.37321
134	-	0	-	5.41333
135	-	0	-	5.9498
136	-	0	-	6.29232
137	-	0	-	6.96821
138	-	0	-	7.02352
139	-	0	-	7.04819
140	-	0	-	7.07724
141	-	0	-	7.22591
142	-	0	-	7.32083
143	-	0	-	7.32927
144	-	0	-	7.42684
145	-	0	-	7.43599
146	-	0	-	7.52958
147	-	0	-	9.91071
148	-	0	-	24.03134
149	-	0	-	24.29041
150	-	0	-	26.03853
151	-	0	-	26.1175
152	-	0	-	27.066
153	-	0	-	50.16372
154	-	0	-	50.21665
155	-	0	-	215.90557
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.42355
2	C	0.75357
3	O	-0.78201
4	O	-0.75243
5	Cl	-0.18217
6	H	0.19330
7	H	0.19330

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999072683	-	-9.950820699
2	C1 Val(2S)	1.174137984	-	-0.178993574
3	C1 Ryd(4S)	0.001777443	-	1.241186959
4	C1 Ryd(3S)	0.000311352	-	0.784626740
5	C1 Ryd(5S)	0.000003333	-	23.412462610
6	C1 Val(2p)	0.849198886	-	0.006668925
7	C1 Ryd(3p)	0.005411957	-	0.782342166
8	C1 Ryd(4p)	0.000548959	-	1.064418581
9	C1 Ryd(5p)	0.000203495	-	2.681353874
10	C1 Val(2p)	1.170825054	-	0.025904765
11	C1 Ryd(3p)	0.003623522	-	0.624499147
12	C1 Ryd(4p)	0.000404138	-	0.975179421
13	C1 Ryd(5p)	0.000087486	-	2.781873032
14	C1 Val(2p)	1.204416143	-	0.042108781
15	C1 Ryd(3p)	0.000223083	-	0.638349906
16	C1 Ryd(4p)	0.000111981	-	0.930609837
17	C1 Ryd(5p)	0.000155397	-	2.769151583
18	C1 Ryd(3d)	0.003100733	-	1.510208373
19	C1 Ryd(4d)	0.000054969	-	3.560186266
20	C1 Ryd(3d)	0.002017956	-	1.038365024
21	C1 Ryd(4d)	0.000091507	-	3.335747929
22	C1 Ryd(3d)	0.002063438	-	1.338884043
23	C1 Ryd(4d)	0.000184479	-	3.655228084
24	C1 Ryd(3d)	0.003587126	-	1.326925204
25	C1 Ryd(4d)	0.000107786	-	3.586423933
26	C1 Ryd(3d)	0.001715500	-	1.302851625
27	C1 Ryd(4d)	0.000117435	-	3.575349983
28	C2 Cor(1S)	1.999481046	-	-9.971345030
29	C2 Val(2S)	0.742925059	-	0.093423394
30	C2 Ryd(3S)	0.004103272	-	1.152050786
31	C2 Ryd(4S)	0.000364238	-	2.083047682
32	C2 Ryd(5S)	0.000041660	-	21.331223930
33	C2 Val(2p)	0.833186434	-	0.167730481
34	C2 Ryd(4p)	0.016038513	-	1.282322482
35	C2 Ryd(3p)	0.000811686	-	0.534362728
36	C2 Ryd(5p)	0.000169219	-	2.512232508
37	C2 Val(2p)	0.829372453	-	0.183325024
38	C2 Ryd(4p)	0.016925517	-	1.352781182
39	C2 Ryd(3p)	0.001201306	-	0.574950809
40	C2 Ryd(5p)	0.000242813	-	2.489967111
41	C2 Val(2p)	0.789796634	-	0.085772806
42	C2 Ryd(4p)	0.003031226	-	0.967772489
43	C2 Ryd(3p)	0.000481875	-	0.437219539
44	C2 Ryd(5p)	0.000379202	-	2.580710740
45	C2 Ryd(4d)	0.002747847	-	3.566232706
46	C2 Ryd(3d)	0.000029151	-	3.272774834
47	C2 Ryd(4d)	0.001070642	-	2.981124228
48	C2 Ryd(3d)	0.000016460	-	2.482978298
49	C2 Ryd(4d)	0.001357734	-	3.027505613
50	C2 Ryd(3d)	0.000027381	-	2.599627417
51	C2 Ryd(4d)	0.001940918	-	3.577899322
52	C2 Ryd(3d)	0.000094854	-	3.151632603
53	C2 Ryd(4d)	0.000285821	-	3.090370699
54	C2 Ryd(3d)	0.000311327	-	2.620680933
55	O3 Cor(1S)	1.999773725	-	-18.647636025
56	O3 Val(2S)	1.729452744	-	-0.684622510
57	O3 Ryd(3S)	0.000814291	-	1.183860143
58	O3 Ryd(4S)	0.000326699	-	1.850820335
59	O3 Ryd(5S)	0.000000088	-	49.764511210
60	O3 Val(2p)	1.600068171	-	-0.079308581
61	O3 Ryd(3p)	0.002081303	-	0.675721849
62	O3 Ryd(4p)	0.000070616	-	1.702544820
63	O3 Ryd(5p)	0.000107897	-	5.351787116
64	O3 Val(2p)	1.798682984	-	-0.061988000
65	O3 Ryd(3p)	0.004295749	-	0.691932336
66	O3 Ryd(4p)	0.000085402	-	1.752172343
67	O3 Ryd(5p)	0.000018696	-	5.012543052
68	O3 Val(2p)	1.626517625	-	-0.054183934
69	O3 Ryd(3p)	0.001250941	-	0.657838892
70	O3 Ryd(4p)	0.000055365	-	1.518278005
71	O3 Ryd(5p)	0.000002279	-	4.801738622
72	O3 Ryd(3d)	0.005995174	-	2.077205524
73	O3 Ryd(4d)	0.000065025	-	7.178140398
74	O3 Ryd(3d)	0.004735818	-	1.780586179
75	O3 Ryd(4d)	0.000046585	-	7.063622602
76	O3 Ryd(3d)	0.000578158	-	1.736574305
77	O3 Ryd(4d)	0.000002807	-	6.996016877
78	O3 Ryd(3d)	0.005081258	-	2.066748384
79	O3 Ryd(4d)	0.000052250	-	7.177055816
80	O3 Ryd(3d)	0.001839924	-	1.922027782
81	O3 Ryd(4d)	0.000010245	-	7.088901469
82	O4 Cor(1S)	1.999752806	-	-18.637267843
83	O4 Val(2S)	1.717138329	-	-0.677740631
84	O4 Ryd(3S)	0.001952559	-	1.331773737
85	O4 Ryd(4S)	0.000217296	-	1.519054550
86	O4 Ryd(5S)	0.000000247	-	49.810301482
87	O4 Val(2p)	1.845861253	-	-0.054679921
88	O4 Ryd(3p)	0.003618614	-	0.751928654
89	O4 Ryd(4p)	0.000056048	-	1.312576735
90	O4 Ryd(5p)	0.000011573	-	5.333729139
91	O4 Val(2p)	1.588359593	-	-0.083322215
92	O4 Ryd(3p)	0.001540787	-	0.726693501
93	O4 Ryd(4p)	0.000074011	-	1.529094253
94	O4 Ryd(5p)	0.000090363	-	5.635888470
95	O4 Val(2p)	1.573399883	-	-0.047998757
96	O4 Ryd(3p)	0.001261251	-	0.664231967
97	O4 Ryd(4p)	0.000091496	-	1.143998990
98	O4 Ryd(5p)	0.000005779	-	5.192127307
99	O4 Ryd(3d)	0.005850235	-	2.010896473
100	O4 Ryd(4d)	0.000067433	-	7.179160951
101	O4 Ryd(3d)	0.000230086	-	1.714117593
102	O4 Ryd(4d)	0.000001917	-	6.976150988
103	O4 Ryd(3d)	0.005339810	-	1.808064380
104	O4 Ryd(4d)	0.000049848	-	7.086395935
105	O4 Ryd(3d)	0.005578713	-	2.128707264
106	O4 Ryd(4d)	0.000030907	-	7.184472602
107	O4 Ryd(3d)	0.001842369	-	1.895560780
108	O4 Ryd(4d)	0.000009948	-	7.068801336
109	Cl5 Cor(1S)	1.999999948	-	-100.167108367
110	Cl5 Cor(2S)	1.999829392	-	-10.248566699
111	Cl5 Val(3S)	1.873550503	-	-0.812825103
112	Cl5 Ryd(4S)	0.007074178	-	0.490832762
113	Cl5 Ryd(5S)	0.000481240	-	1.638507694
114	Cl5 Ryd(6S)	0.000001807	-	17.136090039
115	Cl5 Ryd(7S)	0.000000001	-	208.029599083
116	Cl5 Cor(2p)	1.999957133	-	-7.053874949
117	Cl5 Val(3p)	1.373194595	-	-0.122787740
118	Cl5 Ryd(4p)	0.004542054	-	0.546541809
119	Cl5 Ryd(5p)	0.000231064	-	0.713185744
120	Cl5 Ryd(6p)	0.000014221	-	3.299607044
121	Cl5 Ryd(7p)	0.000000972	-	25.675897139
122	Cl5 Cor(2p)	1.999992592	-	-7.047714839
123	Cl5 Val(3p)	1.929087036	-	-0.153935607
124	Cl5 Ryd(4p)	0.001916551	-	0.524620014
125	Cl5 Ryd(5p)	0.000312012	-	0.683267408
126	Cl5 Ryd(6p)	0.000001793	-	2.730083492
127	Cl5 Ryd(7p)	0.000000145	-	25.520554030
128	Cl5 Cor(2p)	1.999992592	-	-7.047336425
129	Cl5 Val(3p)	1.982904093	-	-0.160717480
130	Cl5 Ryd(4p)	0.001628610	-	0.481720016
131	Cl5 Ryd(5p)	0.000184171	-	0.665488679
132	Cl5 Ryd(6p)	0.000023577	-	2.651451706
133	Cl5 Ryd(7p)	0.000000252	-	25.485403085
134	Cl5 Ryd(3d)	0.001680654	-	1.081030201
135	Cl5 Ryd(4d)	0.000026322	-	2.700988122
136	Cl5 Ryd(3d)	0.001237065	-	0.956845620
137	Cl5 Ryd(4d)	0.000001393	-	2.627947860
138	Cl5 Ryd(3d)	0.000372896	-	0.830306203
139	Cl5 Ryd(4d)	0.000031286	-	2.422503609
140	Cl5 Ryd(3d)	0.002714235	-	1.215840030
141	Cl5 Ryd(4d)	0.000053229	-	2.761248048
142	Cl5 Ryd(3d)	0.001048981	-	0.975628794
143	Cl5 Ryd(4d)	0.000086094	-	2.537198626
144	H6 Val(1S)	0.804612593	-	0.167657653
145	H6 Ryd(2S)	0.001415315	-	0.734583146
146	H6 Ryd(3S)	0.000175313	-	2.332329276
147	H6 Ryd(2p)	0.000113334	-	2.146106066
148	H6 Ryd(2p)	0.000156300	-	2.385682645
149	H6 Ryd(2p)	0.000224259	-	2.648571049
150	H7 Val(1S)	0.804612593	-	0.167657653
151	H7 Ryd(2S)	0.001415315	-	0.734583146
152	H7 Ryd(3S)	0.000175313	-	2.332329276
153	H7 Ryd(2p)	0.000113334	-	2.146106066
154	H7 Ryd(2p)	0.000156300	-	2.385682645
155	H7 Ryd(2p)	0.000224259	-	2.648571049

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(31.04%)p2.22(68.82%)d0.00(0.14%)	1.171071836	-	-0.014631593
2	BD(1)C2(C1) 2s(30.36%)p2.29(69.56%)d0.00(0.08%)	0.942283159	-	0.071624680
3	BD(1)C1(Cl5) 1s(17.49%)p4.69(82.09%)d0.02(0.43%)	0.844110329	-	-0.061565620
4	BD(1)Cl5(C1) 5s(16.02%)p5.23(83.71%)d0.02(0.27%)	1.211454449	-	-0.173304895
5	BD(1)C1(H6) 1s(25.73%)p2.88(74.14%)d0.00(0.13%)	1.195769729	-	-0.005321921
6	BD(1)H6(C1) 6s(99.98%)p0.00(0.02%)	0.804798615	-	0.170189513
7	BD(1)C1(H7) 1s(25.73%)p2.88(74.14%)d0.00(0.13%)	1.195769729	-	-0.005321921
8	BD(1)H7(C1) 7s(99.98%)p0.00(0.02%)	0.804798615	-	0.170189513
9	BD(1)C2(O3) 2s(34.06%)p1.93(65.84%)d0.00(0.11%)	0.734004037	-	0.199601011
10	BD(1)O3(C2) 3s(37.51%)p1.65(62.04%)d0.01(0.45%)	1.314622771	-	-0.252766011
11	BD(1)C2(O4) 2s(35.42%)p1.82(64.48%)d0.00(0.10%)	0.733966954	-	0.208801730
12	BD(1)O4(C2) 4s(39.21%)p1.54(60.30%)d0.01(0.48%)	1.313327491	-	-0.259188163
13	BD(2)C2(O4) 2s(0.00%)p1.00(99.83%)d0.00(0.17%)	0.791357467	-	0.084675155
14	BD(2)O4(C2) 4s(0.00%)p1.00(99.67%)d0.00(0.33%)	1.578870574	-	-0.050156364
15	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999066232	-	-9.950769537
16	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999482086	-	-9.971317312
17	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999772149	-	-18.648882111
18	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999751055	-	-18.638689495
19	CR(1)Cl5 s(100.00%)	1.999999948	-	-100.167111286
20	CR(2)Cl5 s(100.00%)p0.00(0.00%)	1.999829170	-	-10.248815751
21	CR(3)Cl5 s(0.00%)p1.00(100.00%)	1.999957076	-	-7.053849263
22	CR(4)Cl5 s(0.00%)p1.00(100.00%)	1.999992570	-	-7.047730791
23	CR(5)Cl5 s(0.00%)p1.00(100.00%)	1.999992568	-	-7.047355174
24	LP(1)O3 s(62.40%)p0.60(37.54%)d0.00(0.06%)	1.979500337	-	-0.511091289
25	LP(2)O3 s(0.06%)p99.99(99.65%)d4.82(0.29%)	1.848956819	-	-0.057910426
26	LP(3)O3 s(0.00%)p1.00(99.68%)d0.00(0.32%)	1.631710314	-	-0.056399644
27	LP(1)O4 s(60.73%)p0.65(39.19%)d0.00(0.07%)	1.979270611	-	-0.498087777
28	LP(2)O4 s(0.02%)p99.99(99.70%)d11.91(0.27%)	1.873874184	-	-0.053883067
29	LP(1)Cl5 s(84.14%)p0.19(15.86%)d0.00(0.00%)	1.997652630	-	-0.745123868
30	LP(2)Cl5 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.983638871	-	-0.160879120
31	LP(3)Cl5 s(0.17%)p99.99(99.82%)d0.06(0.01%)	1.978623267	-	-0.158230262
32	RY*(1)C1 s(0.38%)p99.99(82.53%)d45.18(17.09%)	0.006637454	-	0.804022683
33	RY*(2)C1 s(27.22%)p2.34(63.57%)d0.34(9.21%)	0.003955994	-	0.846637921
34	RY*(3)C1 s(0.00%)p1.00(11.95%)d7.37(88.05%)	0.002387540	-	0.934673413
35	RY*(4)C1 s(2.81%)p7.64(21.48%)d26.95(75.71%)	0.002020281	-	1.061345720
36	RY*(5)C1 s(19.17%)p1.43(27.37%)d2.79(53.46%)	0.001212755	-	1.433569920
37	RY*(6)C1 s(45.62%)p0.86(39.17%)d0.33(15.21%)	0.000748090	-	1.090722631
38	RY*(7)C1 s(0.00%)p1.00(24.54%)d3.08(75.46%)	0.000383816	-	1.832859641
39	RY*(8)C1 s(11.22%)p5.65(63.36%)d2.27(25.43%)	0.000222768	-	1.073040319
40	RY*(9)C1 s(0.00%)p1.00(38.54%)d1.59(61.46%)	0.000108693	-	2.510077294
41	RY*(10)C1 s(30.24%)p1.44(43.47%)d0.87(26.28%)	0.000052318	-	1.251634224
42	RY*(11)C1 s(19.16%)p2.81(53.80%)d1.41(27.03%)	0.000022794	-	1.251237641
43	RY*(12)C1 s(2.28%)p38.08(86.65%)d4.87(11.07%)	0.000004207	-	2.429561415
44	RY*(13)C1 s(32.51%)p0.98(31.82%)d1.10(35.66%)	0.000003016	-	1.153654227
45	RY*(14)C1 s(0.29%)p3.30(0.94%)d99.99(98.77%)	0.000000145	-	3.538546587
46	RY*(15)C1 s(99.42%)p0.00(0.37%)d0.00(0.21%)	0.000000056	-	23.297389146
47	RY*(16)C1 s(0.00%)p1.00(14.65%)d5.83(85.35%)	0.000000006	-	3.144116372
48	RY*(17)C1 s(6.45%)p12.71(81.98%)d1.80(11.57%)	0.000001444	-	2.947621356
49	RY*(18)C1 s(0.00%)p1.00(23.15%)d3.32(76.85%)	0.000000011	-	3.545035777
50	RY*(19)C1 s(0.00%)p1.00(90.62%)d0.10(9.38%)	0.000001587	-	0.790744273
51	RY*(20)C1 s(0.66%)p3.26(2.15%)d99.99(97.19%)	0.000001617	-	3.515141113
52	RY*(21)C1 s(0.00%)p1.00(96.72%)d0.03(3.28%)	0.000000601	-	0.943505627
53	RY*(22)C1 s(2.58%)p0.76(1.97%)d36.92(95.44%)	0.000000778	-	3.503565811
54	RY*(1)C2 s(0.41%)p99.99(98.88%)d1.73(0.71%)	0.021666989	-	1.322044169
55	RY*(2)C2 s(13.99%)p5.44(76.15%)d0.70(9.85%)	0.012138161	-	1.484988033
56	RY*(3)C2 s(27.81%)p0.86(23.79%)d1.74(48.40%)	0.003803164	-	2.044650413
57	RY*(4)C2 s(0.00%)p1.00(0.29%)d99.99(99.71%)	0.003143334	-	3.035448681
58	RY*(5)C2 s(2.53%)p8.06(20.40%)d30.46(77.07%)	0.002007823	-	2.690754287
59	RY*(6)C2 s(0.00%)p1.00(81.61%)d0.23(18.39%)	0.001624255	-	1.036000749
60	RY*(7)C2 s(39.93%)p1.31(52.48%)d0.19(7.60%)	0.000437825	-	1.360440726
61	RY*(8)C2 s(45.16%)p0.94(42.53%)d0.27(12.32%)	0.000285809	-	2.469640857
62	RY*(9)C2 s(21.19%)p2.26(47.99%)d1.45(30.82%)	0.000117970	-	3.799427970
63	RY*(10)C2 s(20.52%)p2.20(45.19%)d1.67(34.28%)	0.000045273	-	1.627974773
64	RY*(11)C2 s(0.00%)p1.00(62.33%)d0.60(37.67%)	0.000036094	-	1.429235999
65	RY*(12)C2 s(29.64%)p1.42(42.01%)d0.96(28.35%)	0.000012502	-	2.587281174
66	RY*(13)C2 s(0.62%)p99.99(98.15%)d2.00(1.23%)	0.000000759	-	1.949662077
67	RY*(14)C2 s(0.76%)p5.67(4.28%)d99.99(94.97%)	0.000002980	-	3.311963086
68	RY*(15)C2 s(0.00%)p1.00(21.29%)d3.70(78.71%)	0.000000002	-	2.231012309
69	RY*(16)C2 s(0.00%)p1.00(0.46%)d99.99(99.54%)	0.000000000	-	2.558850210
70	RY*(17)C2 s(0.00%)p1.00(99.00%)d0.01(1.00%)	0.000000001	-	2.893937572
71	RY*(18)C2 s(0.00%)p1.00(35.19%)d1.84(64.81%)	0.000000000	-	1.893550453
72	RY*(19)C2 s(92.43%)p0.07(6.26%)d0.01(1.31%)	0.000004676	-	19.207412572
73	RY*(20)C2 s(1.75%)p18.44(32.26%)d37.72(65.99%)	0.000002847	-	3.138418674
74	RY*(21)C2 s(0.48%)p17.60(8.47%)d99.99(91.05%)	0.000005879	-	2.794886143
75	RY*(22)C2 s(2.94%)p0.44(1.29%)d32.52(95.76%)	0.000004241	-	2.767409122
76	RY*(1)O3 s(2.51%)p38.28(95.96%)d0.61(1.54%)	0.004558861	-	0.841000903
77	RY*(2)O3 s(0.00%)p1.00(88.80%)d0.13(11.20%)	0.001419508	-	1.024474861
78	RY*(3)O3 s(26.81%)p1.98(53.15%)d0.75(20.04%)	0.000809187	-	1.349558406
79	RY*(4)O3 s(67.77%)p0.21(14.26%)d0.27(17.97%)	0.000349309	-	2.055332755
80	RY*(5)O3 s(6.65%)p7.12(47.38%)d6.91(45.97%)	0.000110414	-	2.206732670
81	RY*(6)O3 s(31.28%)p0.61(19.22%)d1.58(49.50%)	0.000074167	-	1.882432431
82	RY*(7)O3 s(0.00%)p1.00(28.69%)d2.49(71.31%)	0.000058105	-	1.767562799
83	RY*(8)O3 s(0.71%)p76.29(54.19%)d63.50(45.10%)	0.000046176	-	2.357863646
84	RY*(9)O3 s(1.09%)p88.95(97.05%)d1.71(1.86%)	0.000000347	-	5.172421236
85	RY*(10)O3 s(5.50%)p16.12(88.69%)d1.05(5.81%)	0.000007533	-	4.542031134
86	RY*(11)O3 s(0.00%)p1.00(67.89%)d0.47(32.11%)	0.000001498	-	1.514157201
87	RY*(12)O3 s(0.00%)p1.00(99.56%)d0.00(0.44%)	0.000000000	-	4.865788050
88	RY*(13)O3 s(46.64%)p0.42(19.80%)d0.72(33.56%)	0.000003018	-	1.465971021
89	RY*(14)O3 s(0.48%)p7.17(3.46%)d99.99(96.06%)	0.000000206	-	6.730066960
90	RY*(15)O3 s(99.97%)p0.00(0.03%)d0.00(0.01%)	0.000000052	-	49.786164036
91	RY*(16)O3 s(0.00%)p1.00(3.74%)d25.71(96.26%)	0.000000014	-	6.815939445
92	RY*(17)O3 s(0.00%)p1.00(10.63%)d8.41(89.37%)	0.000000125	-	1.704339140
93	RY*(18)O3 s(0.00%)p1.00(1.01%)d98.28(98.99%)	0.000000016	-	6.864609695
94	RY*(19)O3 s(2.80%)p30.28(84.87%)d4.40(12.33%)	0.000006289	-	1.732551674
95	RY*(20)O3 s(1.24%)p1.84(2.28%)d77.77(96.48%)	0.000000160	-	6.526579531
96	RY*(21)O3 s(6.51%)p3.11(20.26%)d11.24(73.22%)	0.000004296	-	1.830265610
97	RY*(22)O3 s(0.07%)p2.88(0.19%)d99.99(99.75%)	0.000000149	-	7.014095286
98	RY*(1)O4 s(17.01%)p4.80(81.59%)d0.08(1.40%)	0.004125931	-	0.922198985
99	RY*(2)O4 s(0.00%)p1.00(90.96%)d0.10(9.04%)	0.001461545	-	1.039454080
100	RY*(3)O4 s(66.49%)p0.33(21.86%)d0.18(11.65%)	0.000929608	-	1.453496643
101	RY*(4)O4 s(19.69%)p3.47(68.24%)d0.61(12.06%)	0.000497019	-	1.026578829
102	RY*(5)O4 s(8.79%)p2.23(19.64%)d8.15(71.58%)	0.000136787	-	2.806495475
103	RY*(6)O4 s(0.00%)p1.00(66.98%)d0.49(33.02%)	0.000045520	-	1.361481243
104	RY*(7)O4 s(5.90%)p12.73(75.16%)d3.21(18.94%)	0.000054686	-	3.157584190
105	RY*(8)O4 s(9.80%)p2.16(21.17%)d7.05(69.03%)	0.000053036	-	2.271937900
106	RY*(9)O4 s(26.64%)p2.28(60.75%)d0.47(12.60%)	0.000027253	-	1.724193259
107	RY*(10)O4 s(0.27%)p99.99(36.14%)d99.99(63.59%)	0.000002270	-	1.738576294
108	RY*(11)O4 s(1.20%)p77.03(92.75%)d5.02(6.05%)	0.000000204	-	4.709333927
109	RY*(12)O4 s(0.00%)p1.00(98.35%)d0.02(1.65%)	0.000000220	-	5.090827387
110	RY*(13)O4 s(99.90%)p0.00(0.09%)d0.00(0.01%)	0.000000010	-	49.808203305
111	RY*(14)O4 s(2.74%)p1.69(4.63%)d33.76(92.63%)	0.000000229	-	6.113456452
112	RY*(15)O4 s(0.00%)p1.00(30.88%)d2.24(69.12%)	0.000000044	-	1.597039641
113	RY*(16)O4 s(0.00%)p1.00(1.33%)d74.20(98.67%)	0.000000063	-	6.902789436
114	RY*(17)O4 s(0.00%)p1.00(8.81%)d10.35(91.19%)	0.000000376	-	1.716692125
115	RY*(18)O4 s(0.00%)p1.00(3.02%)d32.13(96.98%)	0.000001728	-	6.878960855
116	RY*(19)O4 s(39.88%)p0.87(34.62%)d0.64(25.51%)	0.000001668	-	1.986100829
117	RY*(20)O4 s(0.73%)p10.42(7.57%)d99.99(91.70%)	0.000000453	-	6.464635449
118	RY*(21)O4 s(0.87%)p87.33(76.31%)d26.12(22.82%)	0.000000534	-	4.223193583
119	RY*(22)O4 s(0.11%)p2.52(0.28%)d99.99(99.60%)	0.000000055	-	7.009492702
120	RY*(1)Cl5 s(6.03%)p9.70(58.48%)d5.89(35.49%)	0.004145576	-	0.700384310
121	RY*(2)Cl5 s(69.16%)p0.18(12.51%)d0.27(18.33%)	0.002528478	-	0.479117487
122	RY*(3)Cl5 s(0.00%)p1.00(43.01%)d1.32(56.99%)	0.002473273	-	0.727528114
123	RY*(4)Cl5 s(19.28%)p1.63(31.34%)d2.56(49.38%)	0.001321295	-	0.791040262
124	RY*(5)Cl5 s(0.00%)p1.00(60.22%)d0.66(39.78%)	0.000213227	-	0.503257351
125	RY*(6)Cl5 s(4.48%)p21.00(94.14%)d0.31(1.38%)	0.000178479	-	0.897701526
126	RY*(7)Cl5 s(9.63%)p5.06(48.72%)d4.33(41.65%)	0.000085094	-	1.304229325
127	RY*(8)Cl5 s(0.00%)p1.00(49.65%)d1.01(50.35%)	0.000057660	-	0.882735137
128	RY*(9)Cl5 s(6.07%)p12.48(75.73%)d3.00(18.20%)	0.000010287	-	0.918095303
129	RY*(10)Cl5 s(98.91%)p0.00(0.35%)d0.01(0.73%)	0.000000044	-	17.048606507
130	RY*(11)Cl5 s(0.08%)p99.99(99.64%)d3.79(0.29%)	0.000000617	-	2.771172838
131	RY*(12)Cl5 s(0.01%)p1.00(99.98%)d0.00(0.01%)	0.000000025	-	25.323374357
132	RY*(13)Cl5 s(0.00%)p1.00(45.22%)d1.21(54.78%)	0.000000044	-	0.691473351
133	RY*(14)Cl5 s(72.37%)p0.36(25.74%)d0.03(1.89%)	0.000000998	-	1.364112790
134	RY*(15)Cl5 s(0.00%)p1.00(97.06%)d0.03(2.94%)	0.000000001	-	2.809121617
135	RY*(16)Cl5 s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.000000001	-	25.424477366
136	RY*(17)Cl5 s(0.06%)p99.99(99.82%)d2.28(0.13%)	0.000000113	-	25.522265584
137	RY*(18)Cl5 s(0.24%)p10.09(2.41%)d99.99(97.35%)	0.000003509	-	2.661581299
138	RY*(19)Cl5 s(1.99%)p47.46(94.50%)d1.76(3.50%)	0.000001373	-	2.969694856
139	RY*(20)Cl5 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000228	-	2.632226782
140	RY*(21)Cl5 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	-	208.035192755
141	RY*(22)Cl5 s(0.00%)p1.00(4.82%)d19.76(95.18%)	0.000000060	-	2.451027447
142	RY*(23)Cl5 s(2.19%)p19.15(42.01%)d25.43(55.79%)	0.000004059	-	0.969230405
143	RY*(24)Cl5 s(0.10%)p6.73(0.70%)d99.99(99.20%)	0.000002310	-	2.742061256
144	RY*(25)Cl5 s(8.24%)p1.69(13.95%)d9.44(77.81%)	0.000004044	-	1.144069136
145	RY*(26)Cl5 s(0.84%)p0.68(0.57%)d99.99(98.59%)	0.000001341	-	2.606142893
146	RY*(1)H6 s(96.38%)p0.04(3.62%)	0.001474780	-	0.835524663
147	RY*(2)H6 s(83.97%)p0.19(16.03%)	0.000194667	-	2.351953929
148	RY*(3)H6 s(0.66%)p99.99(99.34%)	0.000105650	-	2.110419213
149	RY*(4)H6 s(14.36%)p5.96(85.64%)	0.000077337	-	2.161952878
150	RY*(5)H6 s(4.65%)p20.51(95.35%)	0.000046065	-	2.784889640
151	RY*(1)H7 s(96.38%)p0.04(3.62%)	0.001474780	-	0.835524663
152	RY*(2)H7 s(83.97%)p0.19(16.03%)	0.000194667	-	2.351953929
153	RY*(3)H7 s(0.66%)p99.99(99.34%)	0.000105650	-	2.110419213
154	RY*(4)H7 s(14.36%)p5.96(85.64%)	0.000077337	-	2.161952878
155	RY*(5)H7 s(4.65%)p20.51(95.35%)	0.000046065	-	2.784889640

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	414, 415	1.989081000	-	-0.442638510
2	BD(1)C1-Cl5	416, 417	1.992502341	-	-0.473533649
3	BD(1)C1-H6	418, 419	1.984172922	-	-0.378912590
4	BD(1)C1-H7	420, 421	1.984172922	-	-0.378912590
5	BD(1)C2-O3	422, 423	1.991713440	-	-0.800115789
6	BD(1)C2-O4	424, 425	1.996714880	-	-0.829976749
7	BD(2)C2-O4	426, 427	1.990826759	-	-0.165204395
8	CR(1)C1	428	1.999066232	-	-9.950769537
9	CR(1)C2	429	1.999482086	-	-9.971317312
10	CR(1)O3	430	1.999772148	-	-18.648882101
11	CR(1)O4	431	1.999751055	-	-18.638689495
12	CR(1)Cl5	432	1.999999948	-	-100.167111286
13	CR(2)Cl5	433	1.999829170	-	-10.248815751
14	CR(3)Cl5	434	1.999957076	-	-7.053849263
15	CR(4)Cl5	435	1.999992570	-	-7.047730791
16	CR(5)Cl5	436	1.999992568	-	-7.047355174
17	LP(1)O3	437	1.979500336	-	-0.511091289
18	LP(2)O3	438	1.848956818	-	-0.057910426
19	LP(3)O3	439	1.631710314	-	-0.056399644
20	LP(1)O4	440	1.979270611	-	-0.498087777
21	LP(2)O4	441	1.873874184	-	-0.053883067
22	LP(1)Cl5	442	1.997652629	-	-0.745123867
23	LP(2)Cl5	443	1.983638871	-	-0.160879120
24	LP(3)Cl5	444	1.978623267	-	-0.158230262
25	RY*(1)C1	445	0.006637454	-	0.804022683
26	RY*(2)C1	446	0.003955994	-	0.846637921
27	RY*(3)C1	447	0.002387540	-	0.934673413
28	RY*(4)C1	448	0.002020281	-	1.061345720
29	RY*(5)C1	449	0.001212755	-	1.433569920
30	RY*(6)C1	450	0.000748090	-	1.090722631
31	RY*(7)C1	451	0.000383816	-	1.832859641
32	RY*(8)C1	452	0.000222768	-	1.073040319
33	RY*(9)C1	453	0.000108693	-	2.510077294
34	RY*(10)C1	454	0.000052318	-	1.251634224
35	RY*(11)C1	455	0.000022794	-	1.251237641
36	RY*(12)C1	456	0.000004207	-	2.429561415
37	RY*(13)C1	457	0.000003016	-	1.153654227
38	RY*(14)C1	458	0.000000145	-	3.538546587
39	RY*(15)C1	459	0.000000056	-	23.297389146
40	RY*(16)C1	460	0.000000006	-	3.144116372
41	RY*(17)C1	461	0.000001444	-	2.947621356
42	RY*(18)C1	462	0.000000011	-	3.545035777
43	RY*(19)C1	463	0.000001587	-	0.790744273
44	RY*(20)C1	464	0.000001617	-	3.515141113
45	RY*(21)C1	465	0.000000601	-	0.943505627
46	RY*(22)C1	466	0.000000778	-	3.503565811
47	RY*(1)C2	467	0.021666989	-	1.322044169
48	RY*(2)C2	468	0.012138161	-	1.484988033
49	RY*(3)C2	469	0.003803164	-	2.044650413
50	RY*(4)C2	470	0.003143334	-	3.035448681
51	RY*(5)C2	471	0.002007823	-	2.690754287
52	RY*(6)C2	472	0.001624255	-	1.036000749
53	RY*(7)C2	473	0.000437825	-	1.360440726
54	RY*(8)C2	474	0.000285809	-	2.469640857
55	RY*(9)C2	475	0.000117970	-	3.799427970
56	RY*(10)C2	476	0.000045273	-	1.627974773
57	RY*(11)C2	477	0.000036094	-	1.429235999
58	RY*(12)C2	478	0.000012502	-	2.587281174
59	RY*(13)C2	479	0.000000759	-	1.949662077
60	RY*(14)C2	480	0.000002980	-	3.311963086
61	RY*(15)C2	481	0.000000002	-	2.231012309
62	RY*(16)C2	482	0.000000000	-	2.558850210
63	RY*(17)C2	483	0.000000001	-	2.893937572
64	RY*(18)C2	484	0.000000000	-	1.893550453
65	RY*(19)C2	485	0.000004676	-	19.207412572
66	RY*(20)C2	486	0.000002847	-	3.138418674
67	RY*(21)C2	487	0.000005879	-	2.794886143
68	RY*(22)C2	488	0.000004241	-	2.767409122
69	RY*(1)O3	489	0.004558861	-	0.841000903
70	RY*(2)O3	490	0.001419508	-	1.024474861
71	RY*(3)O3	491	0.000809187	-	1.349558406
72	RY*(4)O3	492	0.000349309	-	2.055332755
73	RY*(5)O3	493	0.000110414	-	2.206732670
74	RY*(6)O3	494	0.000074167	-	1.882432431
75	RY*(7)O3	495	0.000058105	-	1.767562799
76	RY*(8)O3	496	0.000046176	-	2.357863646
77	RY*(9)O3	497	0.000000347	-	5.172421236
78	RY*(10)O3	498	0.000007533	-	4.542031134
79	RY*(11)O3	499	0.000001498	-	1.514157201
80	RY*(12)O3	500	0.000000000	-	4.865788050
81	RY*(13)O3	501	0.000003018	-	1.465971021
82	RY*(14)O3	502	0.000000206	-	6.730066960
83	RY*(15)O3	503	0.000000052	-	49.786164036
84	RY*(16)O3	504	0.000000014	-	6.815939445
85	RY*(17)O3	505	0.000000125	-	1.704339140
86	RY*(18)O3	506	0.000000016	-	6.864609695
87	RY*(19)O3	507	0.000006289	-	1.732551674
88	RY*(20)O3	508	0.000000160	-	6.526579531
89	RY*(21)O3	509	0.000004296	-	1.830265610
90	RY*(22)O3	510	0.000000149	-	7.014095286
91	RY*(1)O4	511	0.004125931	-	0.922198985
92	RY*(2)O4	512	0.001461545	-	1.039454080
93	RY*(3)O4	513	0.000929608	-	1.453496643
94	RY*(4)O4	514	0.000497019	-	1.026578829
95	RY*(5)O4	515	0.000136787	-	2.806495475
96	RY*(6)O4	516	0.000045520	-	1.361481243
97	RY*(7)O4	517	0.000054686	-	3.157584190
98	RY*(8)O4	518	0.000053036	-	2.271937900
99	RY*(9)O4	519	0.000027253	-	1.724193259
100	RY*(10)O4	520	0.000002270	-	1.738576294
101	RY*(11)O4	521	0.000000204	-	4.709333927
102	RY*(12)O4	522	0.000000220	-	5.090827387
103	RY*(13)O4	523	0.000000010	-	49.808203305
104	RY*(14)O4	524	0.000000229	-	6.113456452
105	RY*(15)O4	525	0.000000044	-	1.597039641
106	RY*(16)O4	526	0.000000063	-	6.902789436
107	RY*(17)O4	527	0.000000376	-	1.716692125
108	RY*(18)O4	528	0.000001728	-	6.878960855
109	RY*(19)O4	529	0.000001668	-	1.986100829
110	RY*(20)O4	530	0.000000453	-	6.464635449
111	RY*(21)O4	531	0.000000534	-	4.223193583
112	RY*(22)O4	532	0.000000055	-	7.009492702
113	RY*(1)Cl5	533	0.004145576	-	0.700384310
114	RY*(2)Cl5	534	0.002528478	-	0.479117487
115	RY*(3)Cl5	535	0.002473273	-	0.727528114
116	RY*(4)Cl5	536	0.001321295	-	0.791040262
117	RY*(5)Cl5	537	0.000213227	-	0.503257351
118	RY*(6)Cl5	538	0.000178479	-	0.897701526
119	RY*(7)Cl5	539	0.000085094	-	1.304229325
120	RY*(8)Cl5	540	0.000057660	-	0.882735137
121	RY*(9)Cl5	541	0.000010287	-	0.918095303
122	RY*(10)Cl5	542	0.000000044	-	17.048606507
123	RY*(11)Cl5	543	0.000000617	-	2.771172838
124	RY*(12)Cl5	544	0.000000025	-	25.323374357
125	RY*(13)Cl5	545	0.000000044	-	0.691473351
126	RY*(14)Cl5	546	0.000000998	-	1.364112790
127	RY*(15)Cl5	547	0.000000001	-	2.809121617
128	RY*(16)Cl5	548	0.000000001	-	25.424477366
129	RY*(17)Cl5	549	0.000000113	-	25.522265584
130	RY*(18)Cl5	550	0.000003509	-	2.661581299
131	RY*(19)Cl5	551	0.000001373	-	2.969694856
132	RY*(20)Cl5	552	0.000000228	-	2.632226782
133	RY*(21)Cl5	553	0.000000000	-	208.035192755
134	RY*(22)Cl5	554	0.000000060	-	2.451027447
135	RY*(23)Cl5	555	0.000004059	-	0.969230405
136	RY*(24)Cl5	556	0.000002310	-	2.742061256
137	RY*(25)Cl5	557	0.000004044	-	1.144069136
138	RY*(26)Cl5	558	0.000001341	-	2.606142893
139	RY*(1)H6	559	0.001474780	-	0.835524663
140	RY*(2)H6	560	0.000194667	-	2.351953929
141	RY*(3)H6	561	0.000105650	-	2.110419213
142	RY*(4)H6	562	0.000077337	-	2.161952878
143	RY*(5)H6	563	0.000046065	-	2.784889640
144	RY*(1)H7	564	0.001474780	-	0.835524663
145	RY*(2)H7	565	0.000194667	-	2.351953929
146	RY*(3)H7	566	0.000105650	-	2.110419213
147	RY*(4)H7	567	0.000077337	-	2.161952878
148	RY*(5)H7	568	0.000046065	-	2.784889640
149	BD*(1)C1-C2		0.124273995	-	0.499631597
150	BD*(1)C1-Cl5		0.063062436	-	0.238663135
151	BD*(1)C1-H6		0.016395421	-	0.543780182
152	BD*(1)C1-H7		0.016395421	-	0.543780182
153	BD*(1)C2-O3		0.056913367	-	0.746950789
154	BD*(1)C2-O4		0.050579565	-	0.779590316
155	BD*(2)C2-O4		0.379401282	-	0.199723186

"WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL