WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C2H2Cl2
Symmetry	C2H
Basis	6-311+G(2d,p)
RB3LYP Energy	-997.865770027 Hartree
Dipole Moment	0.0000 Debye
Server	class (387045)
CPU time	81.8 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	53.3808354	1.78059300611
b	1.5180884	0.05063797836
c	1.4761096	0.04923771631

Atom	Symbol	Charge
1	C	-0.204251
2	C	-0.204251
3	Cl	0.062358
4	H	0.141893
5	H	0.141893
6	Cl	0.062358

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	BU	2	-	-101.57352
2	AG	2	-	-101.57352
3	AG	2	-	-10.25249
4	BU	2	-	-10.25155
5	BU	2	-	-9.48732
6	AG	2	-	-9.48731
7	BU	2	-	-7.25203
8	AG	2	-	-7.25203
9	AU	2	-	-7.24223
10	BG	2	-	-7.24223
11	BU	2	-	-7.24183
12	AG	2	-	-7.24183
13	AG	2	-	-0.90883
14	BU	2	-	-0.87291
15	AG	2	-	-0.74694
16	BU	2	-	-0.60535
17	BU	2	-	-0.50011
18	AG	2	-	-0.49418
19	AG	2	-	-0.4178
20	AU	2	-	-0.40374
21	BG	2	-	-0.35847
22	BU	2	-	-0.33529
23	AG	2	-	-0.33188
24	AU	2	-	-0.2674
25	BG	0	-	-0.03692
26	BU	0	-	-0.01996
27	AG	0	-	0.00537
28	AG	0	-	0.02235
29	BU	0	-	0.02297
30	BU	0	-	0.03992
31	AU	0	-	0.05434
32	AG	0	-	0.07703
33	AG	0	-	0.08124
34	BG	0	-	0.08749
35	BU	0	-	0.09925
36	AG	0	-	0.10022
37	BG	0	-	0.10039
38	BU	0	-	0.11189
39	AU	0	-	0.12256
40	BU	0	-	0.14873
41	AG	0	-	0.15334
42	BU	0	-	0.17023
43	AG	0	-	0.19123
44	AG	0	-	0.22952
45	BU	0	-	0.23442
46	BU	0	-	0.27945
47	BU	0	-	0.35792
48	AG	0	-	0.36395
49	BG	0	-	0.39069
50	AU	0	-	0.40665
51	AG	0	-	0.41844
52	BU	0	-	0.42654
53	AG	0	-	0.42717
54	AU	0	-	0.43175
55	BG	0	-	0.4419
56	AG	0	-	0.44933
57	BU	0	-	0.45545
58	AU	0	-	0.45947
59	BG	0	-	0.46686
60	BU	0	-	0.50593
61	AG	0	-	0.51324
62	BU	0	-	0.5549
63	BG	0	-	0.56509
64	AU	0	-	0.57282
65	BU	0	-	0.61721
66	AG	0	-	0.66766
67	BU	0	-	0.72278
68	AG	0	-	0.72428
69	AU	0	-	0.72726
70	AG	0	-	0.75501
71	BU	0	-	0.75611
72	AG	0	-	0.83983
73	BG	0	-	0.8415
74	BU	0	-	0.85575
75	AG	0	-	0.89354
76	AU	0	-	1.05486
77	BU	0	-	1.10897
78	BU	0	-	1.15356
79	BG	0	-	1.16438
80	AG	0	-	1.17743
81	AG	0	-	1.24432
82	BU	0	-	1.38093
83	BU	0	-	1.40556
84	AG	0	-	1.47285
85	BG	0	-	1.68132
86	AU	0	-	1.89378
87	BU	0	-	2.01812
88	AG	0	-	2.02822
89	BU	0	-	2.21117
90	BG	0	-	2.23021
91	AU	0	-	2.27536
92	AG	0	-	2.30728
93	BU	0	-	2.33066
94	AU	0	-	2.33898
95	BG	0	-	2.36088
96	AG	0	-	2.36639
97	BU	0	-	2.38049
98	AG	0	-	2.40402
99	BU	0	-	2.4214
100	BG	0	-	2.46629
101	AU	0	-	2.47572
102	BU	0	-	2.51474
103	AG	0	-	2.54556
104	AG	0	-	2.58523
105	BU	0	-	2.6132
106	AU	0	-	2.68179
107	AG	0	-	2.73324
108	AG	0	-	2.82368
109	BG	0	-	2.82577
110	BU	0	-	2.89951
111	AG	0	-	3.03981
112	AU	0	-	3.0431
113	BG	0	-	3.22442
114	AG	0	-	3.22932
115	BU	0	-	3.25094
116	AU	0	-	3.39116
117	AG	0	-	3.40444
118	BU	0	-	3.46472
119	AG	0	-	3.57315
120	BG	0	-	3.61781
121	BU	0	-	3.61972
122	BU	0	-	3.82723
123	AG	0	-	4.03154
124	BU	0	-	4.68559
125	AG	0	-	9.77231
126	BU	0	-	9.78578
127	AG	0	-	23.56426
128	BU	0	-	24.03343
129	BG	0	-	25.78193
130	AU	0	-	25.86445
131	BU	0	-	25.96007
132	AG	0	-	25.99101
133	AG	0	-	27.04908
134	BU	0	-	27.07617
135	AG	0	-	215.77072
136	BU	0	-	215.77756
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.23471
2	C	-0.23471
3	Cl	0.01380
4	H	0.22091
5	H	0.22091
6	Cl	0.01380

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.998567139	-	-10.124955417
2	C1 Val(2S)	1.030833437	-	-0.295502276
3	C1 Ryd(4S)	0.003252097	-	0.613588989
4	C1 Ryd(3S)	0.000190036	-	0.523136120
5	C1 Ryd(5S)	0.000005157	-	22.960254995
6	C1 Val(2p)	1.154447963	-	-0.131555704
7	C1 Ryd(3p)	0.003187940	-	0.679828748
8	C1 Ryd(4p)	0.000346261	-	0.862417669
9	C1 Ryd(5p)	0.000230464	-	2.718822221
10	C1 Val(2p)	0.955340019	-	-0.169882808
11	C1 Ryd(3p)	0.007191369	-	0.597932408
12	C1 Ryd(4p)	0.000285731	-	0.722429956
13	C1 Ryd(5p)	0.000392436	-	2.807832781
14	C1 Val(2p)	1.067402809	-	-0.174468027
15	C1 Ryd(3p)	0.001386787	-	0.480163298
16	C1 Ryd(4p)	0.000247284	-	0.514864507
17	C1 Ryd(5p)	0.000068671	-	2.406950838
18	C1 Ryd(3d)	0.002943162	-	1.587374529
19	C1 Ryd(4d)	0.000201871	-	3.376429194
20	C1 Ryd(3d)	0.000996935	-	0.923555781
21	C1 Ryd(4d)	0.000020685	-	3.062802797
22	C1 Ryd(3d)	0.001717239	-	1.025165761
23	C1 Ryd(4d)	0.000289086	-	3.117435676
24	C1 Ryd(3d)	0.002107800	-	1.430912214
25	C1 Ryd(4d)	0.000465424	-	3.416490989
26	C1 Ryd(3d)	0.002482801	-	1.246487500
27	C1 Ryd(4d)	0.000112099	-	3.270682134
28	C2 Cor(1S)	1.998567139	-	-10.124955417
29	C2 Val(2S)	1.030833437	-	-0.295502276
30	C2 Ryd(4S)	0.003252097	-	0.613588989
31	C2 Ryd(3S)	0.000190036	-	0.523136119
32	C2 Ryd(5S)	0.000005157	-	22.960254995
33	C2 Val(2p)	1.154447963	-	-0.131555704
34	C2 Ryd(3p)	0.003187940	-	0.679828748
35	C2 Ryd(4p)	0.000346261	-	0.862417668
36	C2 Ryd(5p)	0.000230464	-	2.718822222
37	C2 Val(2p)	0.955340019	-	-0.169882808
38	C2 Ryd(3p)	0.007191369	-	0.597932408
39	C2 Ryd(4p)	0.000285731	-	0.722429955
40	C2 Ryd(5p)	0.000392436	-	2.807832782
41	C2 Val(2p)	1.067402809	-	-0.174468027
42	C2 Ryd(3p)	0.001386787	-	0.480163298
43	C2 Ryd(4p)	0.000247284	-	0.514864506
44	C2 Ryd(5p)	0.000068671	-	2.406950839
45	C2 Ryd(3d)	0.002943162	-	1.587374529
46	C2 Ryd(4d)	0.000201871	-	3.376429195
47	C2 Ryd(3d)	0.000996935	-	0.923555781
48	C2 Ryd(4d)	0.000020685	-	3.062802797
49	C2 Ryd(3d)	0.001717239	-	1.025165761
50	C2 Ryd(4d)	0.000289086	-	3.117435676
51	C2 Ryd(3d)	0.002107800	-	1.430912214
52	C2 Ryd(4d)	0.000465424	-	3.416490989
53	C2 Ryd(3d)	0.002482801	-	1.246487500
54	C2 Ryd(4d)	0.000112099	-	3.270682134
55	Cl3 Cor(1S)	1.999999920	-	-100.287547547
56	Cl3 Cor(2S)	1.999729506	-	-10.482073693
57	Cl3 Val(3S)	1.844154880	-	-0.997994909
58	Cl3 Ryd(4S)	0.004959199	-	0.508414332
59	Cl3 Ryd(5S)	0.000234460	-	1.140210585
60	Cl3 Ryd(6S)	0.000000837	-	17.277819158
61	Cl3 Ryd(7S)	0.000000001	-	207.636196965
62	Cl3 Cor(2p)	1.999979845	-	-7.238602665
63	Cl3 Val(3p)	1.839145575	-	-0.328527637
64	Cl3 Ryd(4p)	0.002224712	-	0.427784417
65	Cl3 Ryd(5p)	0.000135806	-	0.918983027
66	Cl3 Ryd(6p)	0.000015611	-	4.577627190
67	Cl3 Ryd(7p)	0.000000958	-	22.962540586
68	Cl3 Cor(2p)	1.999934880	-	-7.244141450
69	Cl3 Val(3p)	1.357780834	-	-0.298214099
70	Cl3 Ryd(4p)	0.004077015	-	0.427419077
71	Cl3 Ryd(5p)	0.000253672	-	0.985793377
72	Cl3 Ryd(6p)	0.000009091	-	5.485614202
73	Cl3 Ryd(7p)	0.000001982	-	22.637066199
74	Cl3 Cor(2p)	1.999994295	-	-7.237624254
75	Cl3 Val(3p)	1.921650482	-	-0.336169430
76	Cl3 Ryd(4p)	0.001981371	-	0.417587791
77	Cl3 Ryd(5p)	0.000216495	-	0.865812611
78	Cl3 Ryd(6p)	0.000000611	-	4.261698220
79	Cl3 Ryd(7p)	0.000000464	-	23.072865931
80	Cl3 Ryd(3d)	0.002351506	-	1.207689251
81	Cl3 Ryd(4d)	0.000057273	-	2.561434302
82	Cl3 Ryd(3d)	0.000451536	-	0.718962625
83	Cl3 Ryd(4d)	0.000003073	-	2.187758885
84	Cl3 Ryd(3d)	0.003213537	-	0.808255310
85	Cl3 Ryd(4d)	0.000053144	-	2.339092996
86	Cl3 Ryd(3d)	0.002406967	-	1.121181018
87	Cl3 Ryd(4d)	0.000028080	-	2.579487369
88	Cl3 Ryd(3d)	0.001116917	-	0.893635076
89	Cl3 Ryd(4d)	0.000036094	-	2.339846369
90	H4 Val(1S)	0.776747495	-	0.010082118
91	H4 Ryd(2S)	0.001236707	-	0.707655789
92	H4 Ryd(3S)	0.000182345	-	2.047830573
93	H4 Ryd(2p)	0.000404521	-	2.848682087
94	H4 Ryd(2p)	0.000210102	-	2.210820177
95	H4 Ryd(2p)	0.000305498	-	1.790296019
96	H5 Val(1S)	0.776747495	-	0.010082118
97	H5 Ryd(2S)	0.001236707	-	0.707655789
98	H5 Ryd(3S)	0.000182345	-	2.047830574
99	H5 Ryd(2p)	0.000404521	-	2.848682087
100	H5 Ryd(2p)	0.000210102	-	2.210820177
101	H5 Ryd(2p)	0.000305498	-	1.790296019
102	Cl6 Cor(1S)	1.999999920	-	-100.287547547
103	Cl6 Cor(2S)	1.999729506	-	-10.482073693
104	Cl6 Val(3S)	1.844154880	-	-0.997994909
105	Cl6 Ryd(4S)	0.004959199	-	0.508414332
106	Cl6 Ryd(5S)	0.000234460	-	1.140210585
107	Cl6 Ryd(6S)	0.000000837	-	17.277819167
108	Cl6 Ryd(7S)	0.000000001	-	207.636196956
109	Cl6 Cor(2p)	1.999979845	-	-7.238602665
110	Cl6 Val(3p)	1.839145575	-	-0.328527637
111	Cl6 Ryd(4p)	0.002224712	-	0.427784417
112	Cl6 Ryd(5p)	0.000135806	-	0.918983027
113	Cl6 Ryd(6p)	0.000015611	-	4.577627190
114	Cl6 Ryd(7p)	0.000000958	-	22.962540586
115	Cl6 Cor(2p)	1.999934880	-	-7.244141450
116	Cl6 Val(3p)	1.357780834	-	-0.298214099
117	Cl6 Ryd(4p)	0.004077015	-	0.427419077
118	Cl6 Ryd(5p)	0.000253672	-	0.985793377
119	Cl6 Ryd(6p)	0.000009091	-	5.485614202
120	Cl6 Ryd(7p)	0.000001982	-	22.637066199
121	Cl6 Cor(2p)	1.999994295	-	-7.237624254
122	Cl6 Val(3p)	1.921650482	-	-0.336169430
123	Cl6 Ryd(4p)	0.001981371	-	0.417587791
124	Cl6 Ryd(5p)	0.000216495	-	0.865812611
125	Cl6 Ryd(6p)	0.000000611	-	4.261698220
126	Cl6 Ryd(7p)	0.000000464	-	23.072865931
127	Cl6 Ryd(3d)	0.002351506	-	1.207689251
128	Cl6 Ryd(4d)	0.000057273	-	2.561434302
129	Cl6 Ryd(3d)	0.000451536	-	0.718962625
130	Cl6 Ryd(4d)	0.000003073	-	2.187758885
131	Cl6 Ryd(3d)	0.003213537	-	0.808255310
132	Cl6 Ryd(4d)	0.000053144	-	2.339092996
133	Cl6 Ryd(3d)	0.002406967	-	1.121181018
134	Cl6 Ryd(4d)	0.000028080	-	2.579487369
135	Cl6 Ryd(3d)	0.001116917	-	0.893635076
136	Cl6 Ryd(4d)	0.000036094	-	2.339846369

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(42.67%)p1.34(57.19%)d0.00(0.15%)	1.008214411	-	-0.113789157
2	BD(1)C2(C1) 2s(42.67%)p1.34(57.19%)d0.00(0.15%)	1.008214411	-	-0.113789157
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.069627363	-	-0.175334464
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.069627363	-	-0.175334464
5	BD(1)C1(H5) 1s(32.64%)p2.06(67.30%)d0.00(0.06%)	1.229021065	-	-0.200293310
6	BD(1)H5(C1) 5s(99.96%)p0.00(0.04%)	0.777065120	-	0.014346567
7	BD(1)C1(Cl6) 1s(24.62%)p3.04(74.94%)d0.02(0.44%)	0.913528588	-	-0.262159844
8	BD(1)Cl6(C1) 6s(17.01%)p4.86(82.61%)d0.02(0.38%)	1.093046715	-	-0.333347150
9	BD(1)C2(Cl3) 2s(24.62%)p3.04(74.94%)d0.02(0.44%)	0.913528588	-	-0.262159844
10	BD(1)Cl3(C2) 3s(17.01%)p4.86(82.61%)d0.02(0.38%)	1.093046715	-	-0.333347150
11	BD(1)C2(H4) 2s(32.64%)p2.06(67.30%)d0.00(0.06%)	1.229021065	-	-0.200293310
12	BD(1)H4(C2) 4s(99.96%)p0.00(0.04%)	0.777065120	-	0.014346567
13	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998581193	-	-10.125311486
14	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998581193	-	-10.125311486
15	CR(1)Cl3 s(100.00%)	1.999999920	-	-100.287551816
16	CR(2)Cl3 s(100.00%)p0.00(0.00%)	1.999728460	-	-10.482535673
17	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999979797	-	-7.238620364
18	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999934877	-	-7.244084234
19	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999994230	-	-7.237592688
20	CR(1)Cl6 s(100.00%)	1.999999920	-	-100.287551816
21	CR(2)Cl6 s(100.00%)p0.00(0.00%)	1.999728460	-	-10.482535673
22	CR(3)Cl6 s(0.00%)p1.00(100.00%)	1.999979797	-	-7.238620364
23	CR(4)Cl6 s(0.00%)p1.00(100.00%)	1.999934877	-	-7.244084234
24	CR(5)Cl6 s(0.00%)p1.00(100.00%)	1.999994230	-	-7.237592688
25	LP(1)Cl3 s(82.77%)p0.21(17.22%)d0.00(0.01%)	1.994543346	-	-0.929494081
26	LP(2)Cl3 s(0.53%)p99.99(99.46%)d0.03(0.02%)	1.967020286	-	-0.341128634
27	LP(3)Cl3 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.922581155	-	-0.336352110
28	LP(1)Cl6 s(82.77%)p0.21(17.22%)d0.00(0.01%)	1.994543346	-	-0.929494081
29	LP(2)Cl6 s(0.53%)p99.99(99.46%)d0.03(0.02%)	1.967020286	-	-0.341128634
30	LP(3)Cl6 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.922581155	-	-0.336352110
31	RY*(1)C1 s(9.04%)p9.05(81.79%)d1.01(9.17%)	0.006581428	-	0.700929155
32	RY*(2)C1 s(1.40%)p54.30(75.77%)d16.37(22.84%)	0.003734072	-	0.859467021
33	RY*(3)C1 s(0.00%)p1.00(15.86%)d5.31(84.14%)	0.002255842	-	0.937566385
34	RY*(4)C1 s(47.39%)p0.62(29.34%)d0.49(23.27%)	0.001533756	-	0.712147673
35	RY*(5)C1 s(27.53%)p0.68(18.84%)d1.95(53.63%)	0.000949477	-	1.589368283
36	RY*(6)C1 s(7.75%)p5.27(40.82%)d6.64(51.44%)	0.000278283	-	1.269620584
37	RY*(7)C1 s(0.00%)p1.00(80.55%)d0.24(19.45%)	0.000245244	-	0.782969111
38	RY*(8)C1 s(40.58%)p1.26(51.18%)d0.20(8.24%)	0.000095530	-	1.433988802
39	RY*(9)C1 s(5.86%)p10.23(59.90%)d5.85(34.25%)	0.000037021	-	1.027711465
40	RY*(10)C1 s(6.76%)p3.57(24.16%)d10.22(69.08%)	0.000017919	-	1.563779845
41	RY*(11)C1 s(0.00%)p1.00(95.94%)d0.04(4.06%)	0.000000037	-	0.347058772
42	RY*(12)C1 s(0.00%)p1.00(87.20%)d0.15(12.80%)	0.000000352	-	2.420023528
43	RY*(13)C1 s(98.84%)p0.01(0.87%)d0.00(0.29%)	0.000000087	-	22.426064111
44	RY*(14)C1 s(0.42%)p5.64(2.35%)d99.99(97.23%)	0.000000127	-	3.321635384
45	RY*(15)C1 s(0.00%)p1.00(18.13%)d4.52(81.87%)	0.000000612	-	0.861203641
46	RY*(16)C1 s(0.00%)p1.00(2.10%)d46.68(97.90%)	0.000000046	-	3.069187866
47	RY*(17)C1 s(2.54%)p29.12(73.88%)d9.30(23.58%)	0.000000330	-	1.222726681
48	RY*(18)C1 s(0.00%)p1.00(0.31%)d99.99(99.69%)	0.000000001	-	3.113795791
49	RY*(19)C1 s(22.19%)p2.23(49.51%)d1.28(28.31%)	0.000006321	-	1.840521084
50	RY*(20)C1 s(4.17%)p2.97(12.40%)d19.99(83.42%)	0.000000074	-	3.090230186
51	RY*(21)C1 s(16.32%)p4.84(79.04%)d0.28(4.64%)	0.000003473	-	2.586059153
52	RY*(22)C1 s(9.31%)p0.08(0.73%)d9.66(89.96%)	0.000000051	-	3.150028614
53	RY*(1)C2 s(9.04%)p9.05(81.79%)d1.01(9.17%)	0.006581428	-	0.700929155
54	RY*(2)C2 s(1.40%)p54.30(75.77%)d16.37(22.84%)	0.003734072	-	0.859467021
55	RY*(3)C2 s(0.00%)p1.00(15.86%)d5.31(84.14%)	0.002255842	-	0.937566385
56	RY*(4)C2 s(47.39%)p0.62(29.34%)d0.49(23.27%)	0.001533756	-	0.712147673
57	RY*(5)C2 s(27.53%)p0.68(18.84%)d1.95(53.63%)	0.000949477	-	1.589368283
58	RY*(6)C2 s(7.75%)p5.27(40.82%)d6.64(51.44%)	0.000278283	-	1.269620585
59	RY*(7)C2 s(0.00%)p1.00(80.55%)d0.24(19.45%)	0.000245244	-	0.782969111
60	RY*(8)C2 s(40.58%)p1.26(51.18%)d0.20(8.24%)	0.000095530	-	1.433988800
61	RY*(9)C2 s(5.86%)p10.23(59.90%)d5.85(34.25%)	0.000037021	-	1.027711460
62	RY*(10)C2 s(6.76%)p3.57(24.16%)d10.22(69.08%)	0.000017919	-	1.563779841
63	RY*(11)C2 s(0.00%)p1.00(95.94%)d0.04(4.06%)	0.000000037	-	0.347058772
64	RY*(12)C2 s(0.00%)p1.00(87.20%)d0.15(12.80%)	0.000000352	-	2.420023528
65	RY*(13)C2 s(98.84%)p0.01(0.87%)d0.00(0.29%)	0.000000087	-	22.426064120
66	RY*(14)C2 s(0.42%)p5.64(2.35%)d99.99(97.23%)	0.000000127	-	3.321635385
67	RY*(15)C2 s(0.00%)p1.00(18.13%)d4.52(81.87%)	0.000000612	-	0.861203641
68	RY*(16)C2 s(0.00%)p1.00(2.10%)d46.68(97.90%)	0.000000046	-	3.069187866
69	RY*(17)C2 s(2.54%)p29.12(73.88%)d9.30(23.58%)	0.000000330	-	1.222726683
70	RY*(18)C2 s(0.00%)p1.00(0.31%)d99.99(99.69%)	0.000000001	-	3.113795791
71	RY*(19)C2 s(22.19%)p2.23(49.51%)d1.28(28.31%)	0.000006321	-	1.840521081
72	RY*(20)C2 s(4.17%)p2.97(12.40%)d19.99(83.42%)	0.000000074	-	3.090230189
73	RY*(21)C2 s(16.32%)p4.84(79.04%)d0.28(4.64%)	0.000003473	-	2.586059155
74	RY*(22)C2 s(9.31%)p0.08(0.73%)d9.66(89.96%)	0.000000051	-	3.150028608
75	RY*(1)Cl3 s(0.00%)p1.00(33.59%)d1.98(66.41%)	0.004980126	-	0.619584583
76	RY*(2)Cl3 s(14.98%)p3.22(48.32%)d2.45(36.69%)	0.002973781	-	0.546373494
77	RY*(3)Cl3 s(22.60%)p2.18(49.34%)d1.24(28.06%)	0.000787977	-	0.704121778
78	RY*(4)Cl3 s(46.21%)p0.55(25.45%)d0.61(28.33%)	0.000539163	-	0.649332202
79	RY*(5)Cl3 s(4.31%)p15.67(67.51%)d6.54(28.19%)	0.000032779	-	2.380285017
80	RY*(6)Cl3 s(10.63%)p6.11(64.93%)d2.30(24.45%)	0.000010750	-	0.850725610
81	RY*(7)Cl3 s(1.18%)p83.29(98.02%)d0.68(0.80%)	0.000004939	-	4.034219716
82	RY*(8)Cl3 s(0.15%)p99.99(99.27%)d3.78(0.58%)	0.000000181	-	22.424847524
83	RY*(9)Cl3 s(82.39%)p0.16(13.16%)d0.05(4.45%)	0.000010044	-	1.322798530
84	RY*(10)Cl3 s(98.28%)p0.01(0.97%)d0.01(0.75%)	0.000000116	-	16.988154492
85	RY*(11)Cl3 s(0.52%)p99.99(98.06%)d2.73(1.42%)	0.000002071	-	4.905932682
86	RY*(12)Cl3 s(0.09%)p99.99(99.56%)d3.86(0.35%)	0.000000177	-	23.006627268
87	RY*(13)Cl3 s(0.00%)p1.00(48.78%)d1.05(51.22%)	0.000002134	-	0.630583688
88	RY*(14)Cl3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000004594	-	0.829775531
89	RY*(15)Cl3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000437	-	4.259514128
90	RY*(16)Cl3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000030	-	23.080127288
91	RY*(17)Cl3 s(4.06%)p11.54(46.85%)d12.09(49.09%)	0.000003351	-	0.921738793
92	RY*(18)Cl3 s(0.02%)p99.99(5.22%)d99.99(94.75%)	0.000002233	-	2.413366605
93	RY*(19)Cl3 s(0.00%)p1.00(17.31%)d4.78(82.69%)	0.000001311	-	0.684438212
94	RY*(20)Cl3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000105	-	2.188551651
95	RY*(21)Cl3 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	-	207.622395306
96	RY*(22)Cl3 s(0.00%)p1.00(0.33%)d99.99(99.67%)	0.000000884	-	2.379610401
97	RY*(23)Cl3 s(6.67%)p6.27(41.80%)d7.73(51.53%)	0.000009181	-	0.869264219
98	RY*(24)Cl3 s(0.17%)p6.55(1.15%)d99.99(98.68%)	0.000003531	-	2.511058454
99	RY*(25)Cl3 s(6.78%)p5.80(39.37%)d7.94(53.85%)	0.000000249	-	0.988865990
100	RY*(26)Cl3 s(0.63%)p2.76(1.74%)d99.99(97.62%)	0.000001699	-	2.528294773
101	RY*(1)H4 s(98.09%)p0.02(1.91%)	0.001274990	-	0.800725465
102	RY*(2)H4 s(0.00%)p1.00(100.00%)	0.000305498	-	1.790296019
103	RY*(3)H4 s(40.02%)p1.50(59.98%)	0.000269480	-	2.270071836
104	RY*(4)H4 s(53.43%)p0.87(46.57%)	0.000139794	-	2.140746776
105	RY*(5)H4 s(8.50%)p10.76(91.50%)	0.000031787	-	2.599180100
106	RY*(1)H5 s(98.09%)p0.02(1.91%)	0.001274990	-	0.800725465
107	RY*(2)H5 s(0.00%)p1.00(100.00%)	0.000305498	-	1.790296019
108	RY*(3)H5 s(40.02%)p1.50(59.98%)	0.000269480	-	2.270071836
109	RY*(4)H5 s(53.43%)p0.87(46.57%)	0.000139794	-	2.140746777
110	RY*(5)H5 s(8.50%)p10.76(91.50%)	0.000031787	-	2.599180100
111	RY*(1)Cl6 s(0.00%)p1.00(33.59%)d1.98(66.41%)	0.004980126	-	0.619584583
112	RY*(2)Cl6 s(14.98%)p3.22(48.32%)d2.45(36.69%)	0.002973781	-	0.546373494
113	RY*(3)Cl6 s(22.60%)p2.18(49.34%)d1.24(28.06%)	0.000787977	-	0.704121778
114	RY*(4)Cl6 s(46.21%)p0.55(25.45%)d0.61(28.33%)	0.000539163	-	0.649332203
115	RY*(5)Cl6 s(4.31%)p15.67(67.51%)d6.54(28.19%)	0.000032779	-	2.380285022
116	RY*(6)Cl6 s(10.63%)p6.11(64.93%)d2.30(24.45%)	0.000010750	-	0.850725613
117	RY*(7)Cl6 s(1.18%)p83.29(98.02%)d0.68(0.80%)	0.000004939	-	4.034219714
118	RY*(8)Cl6 s(0.15%)p99.99(99.27%)d3.78(0.58%)	0.000000181	-	22.424847525
119	RY*(9)Cl6 s(82.39%)p0.16(13.16%)d0.05(4.45%)	0.000010044	-	1.322798531
120	RY*(10)Cl6 s(98.28%)p0.01(0.97%)d0.01(0.75%)	0.000000116	-	16.988154500
121	RY*(11)Cl6 s(0.52%)p99.99(98.06%)d2.73(1.42%)	0.000002071	-	4.905932677
122	RY*(12)Cl6 s(0.09%)p99.99(99.56%)d3.86(0.35%)	0.000000177	-	23.006627270
123	RY*(13)Cl6 s(0.00%)p1.00(48.78%)d1.05(51.22%)	0.000002134	-	0.630583688
124	RY*(14)Cl6 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000004594	-	0.829775531
125	RY*(15)Cl6 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000437	-	4.259514128
126	RY*(16)Cl6 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000030	-	23.080127289
127	RY*(17)Cl6 s(4.06%)p11.54(46.85%)d12.09(49.09%)	0.000003351	-	0.921738791
128	RY*(18)Cl6 s(0.02%)p99.99(5.22%)d99.99(94.75%)	0.000002233	-	2.413366605
129	RY*(19)Cl6 s(0.00%)p1.00(17.31%)d4.78(82.69%)	0.000001311	-	0.684438212
130	RY*(20)Cl6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000105	-	2.188551651
131	RY*(21)Cl6 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	-	207.622395297
132	RY*(22)Cl6 s(0.00%)p1.00(0.33%)d99.99(99.67%)	0.000000884	-	2.379610401
133	RY*(23)Cl6 s(6.67%)p6.27(41.80%)d7.73(51.53%)	0.000009181	-	0.869264218
134	RY*(24)Cl6 s(0.17%)p6.55(1.15%)d99.99(98.68%)	0.000003531	-	2.511058454
135	RY*(25)Cl6 s(6.78%)p5.80(39.37%)d7.94(53.85%)	0.000000249	-	0.988865991
136	RY*(26)Cl6 s(0.63%)p2.76(1.74%)d99.99(97.62%)	0.000001699	-	2.528294772

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	1932, 1933	1.994799012	-	-0.831667366
2	BD(2)C1-C2	1934, 1935	1.990306557	-	-0.333066254
3	BD(1)C1-H5	1936, 1937	1.981201353	-	-0.575574681
4	BD(1)C1-Cl6	1938, 1939	1.983259800	-	-0.729231757
5	BD(1)C2-Cl3	1940, 1941	1.983259800	-	-0.729231757
6	BD(1)C2-H4	1942, 1943	1.981201353	-	-0.575574681
7	CR(1)C1	1944	1.998581193	-	-10.125311486
8	CR(1)C2	1945	1.998581193	-	-10.125311486
9	CR(1)Cl3	1946	1.999999920	-	-100.287551816
10	CR(2)Cl3	1947	1.999728460	-	-10.482535673
11	CR(3)Cl3	1948	1.999979797	-	-7.238620364
12	CR(4)Cl3	1949	1.999934877	-	-7.244084234
13	CR(5)Cl3	1950	1.999994230	-	-7.237592688
14	CR(1)Cl6	1951	1.999999920	-	-100.287551816
15	CR(2)Cl6	1952	1.999728460	-	-10.482535673
16	CR(3)Cl6	1953	1.999979797	-	-7.238620364
17	CR(4)Cl6	1954	1.999934877	-	-7.244084234
18	CR(5)Cl6	1955	1.999994230	-	-7.237592688
19	LP(1)Cl3	1956	1.994543345	-	-0.929494080
20	LP(2)Cl3	1957	1.967020286	-	-0.341128634
21	LP(3)Cl3	1958	1.922581155	-	-0.336352110
22	LP(1)Cl6	1959	1.994543345	-	-0.929494080
23	LP(2)Cl6	1960	1.967020286	-	-0.341128634
24	LP(3)Cl6	1961	1.922581155	-	-0.336352110
25	RY*(1)C1	1962	0.006581428	-	0.700929155
26	RY*(2)C1	1963	0.003734072	-	0.859467021
27	RY*(3)C1	1964	0.002255842	-	0.937566385
28	RY*(4)C1	1965	0.001533756	-	0.712147673
29	RY*(5)C1	1966	0.000949477	-	1.589368283
30	RY*(6)C1	1967	0.000278283	-	1.269620584
31	RY*(7)C1	1968	0.000245244	-	0.782969111
32	RY*(8)C1	1969	0.000095530	-	1.433988802
33	RY*(9)C1	1970	0.000037021	-	1.027711465
34	RY*(10)C1	1971	0.000017919	-	1.563779845
35	RY*(11)C1	1972	0.000000037	-	0.347058772
36	RY*(12)C1	1973	0.000000352	-	2.420023528
37	RY*(13)C1	1974	0.000000087	-	22.426064111
38	RY*(14)C1	1975	0.000000127	-	3.321635384
39	RY*(15)C1	1976	0.000000612	-	0.861203641
40	RY*(16)C1	1977	0.000000046	-	3.069187866
41	RY*(17)C1	1978	0.000000330	-	1.222726681
42	RY*(18)C1	1979	0.000000001	-	3.113795791
43	RY*(19)C1	1980	0.000006321	-	1.840521084
44	RY*(20)C1	1981	0.000000074	-	3.090230186
45	RY*(21)C1	1982	0.000003473	-	2.586059153
46	RY*(22)C1	1983	0.000000051	-	3.150028614
47	RY*(1)C2	1984	0.006581428	-	0.700929155
48	RY*(2)C2	1985	0.003734072	-	0.859467021
49	RY*(3)C2	1986	0.002255842	-	0.937566385
50	RY*(4)C2	1987	0.001533756	-	0.712147673
51	RY*(5)C2	1988	0.000949477	-	1.589368283
52	RY*(6)C2	1989	0.000278283	-	1.269620585
53	RY*(7)C2	1990	0.000245244	-	0.782969111
54	RY*(8)C2	1991	0.000095530	-	1.433988800
55	RY*(9)C2	1992	0.000037021	-	1.027711460
56	RY*(10)C2	1993	0.000017919	-	1.563779841
57	RY*(11)C2	1994	0.000000037	-	0.347058772
58	RY*(12)C2	1995	0.000000352	-	2.420023528
59	RY*(13)C2	1996	0.000000087	-	22.426064120
60	RY*(14)C2	1997	0.000000127	-	3.321635385
61	RY*(15)C2	1998	0.000000612	-	0.861203641
62	RY*(16)C2	1999	0.000000046	-	3.069187866
63	RY*(17)C2	2000	0.000000330	-	1.222726683
64	RY*(18)C2	2001	0.000000001	-	3.113795791
65	RY*(19)C2	2002	0.000006321	-	1.840521081
66	RY*(20)C2	2003	0.000000074	-	3.090230189
67	RY*(21)C2	2004	0.000003473	-	2.586059155
68	RY*(22)C2	2005	0.000000051	-	3.150028608
69	RY*(1)Cl3	2006	0.004980126	-	0.619584583
70	RY*(2)Cl3	2007	0.002973781	-	0.546373494
71	RY*(3)Cl3	2008	0.000787977	-	0.704121778
72	RY*(4)Cl3	2009	0.000539163	-	0.649332202
73	RY*(5)Cl3	2010	0.000032779	-	2.380285017
74	RY*(6)Cl3	2011	0.000010750	-	0.850725610
75	RY*(7)Cl3	2012	0.000004939	-	4.034219716
76	RY*(8)Cl3	2013	0.000000181	-	22.424847524
77	RY*(9)Cl3	2014	0.000010044	-	1.322798530
78	RY*(10)Cl3	2015	0.000000116	-	16.988154492
79	RY*(11)Cl3	2016	0.000002071	-	4.905932682
80	RY*(12)Cl3	2017	0.000000177	-	23.006627268
81	RY*(13)Cl3	2018	0.000002134	-	0.630583688
82	RY*(14)Cl3	2019	0.000004594	-	0.829775531
83	RY*(15)Cl3	2020	0.000000437	-	4.259514128
84	RY*(16)Cl3	2021	0.000000030	-	23.080127288
85	RY*(17)Cl3	2022	0.000003351	-	0.921738793
86	RY*(18)Cl3	2023	0.000002233	-	2.413366605
87	RY*(19)Cl3	2024	0.000001311	-	0.684438212
88	RY*(20)Cl3	2025	0.000000105	-	2.188551651
89	RY*(21)Cl3	2026	0.000000000	-	207.622395306
90	RY*(22)Cl3	2027	0.000000884	-	2.379610401
91	RY*(23)Cl3	2028	0.000009181	-	0.869264219
92	RY*(24)Cl3	2029	0.000003531	-	2.511058454
93	RY*(25)Cl3	2030	0.000000249	-	0.988865990
94	RY*(26)Cl3	2031	0.000001699	-	2.528294773
95	RY*(1)H4	2032	0.001274990	-	0.800725465
96	RY*(2)H4	2033	0.000305498	-	1.790296019
97	RY*(3)H4	2034	0.000269480	-	2.270071836
98	RY*(4)H4	2035	0.000139794	-	2.140746776
99	RY*(5)H4	2036	0.000031787	-	2.599180100
100	RY*(1)H5	2037	0.001274990	-	0.800725465
101	RY*(2)H5	2038	0.000305498	-	1.790296019
102	RY*(3)H5	2039	0.000269480	-	2.270071836
103	RY*(4)H5	2040	0.000139794	-	2.140746777
104	RY*(5)H5	2041	0.000031787	-	2.599180100
105	RY*(1)Cl6	2042	0.004980126	-	0.619584583
106	RY*(2)Cl6	2043	0.002973781	-	0.546373494
107	RY*(3)Cl6	2044	0.000787977	-	0.704121778
108	RY*(4)Cl6	2045	0.000539163	-	0.649332203
109	RY*(5)Cl6	2046	0.000032779	-	2.380285022
110	RY*(6)Cl6	2047	0.000010750	-	0.850725613
111	RY*(7)Cl6	2048	0.000004939	-	4.034219714
112	RY*(8)Cl6	2049	0.000000181	-	22.424847525
113	RY*(9)Cl6	2050	0.000010044	-	1.322798531
114	RY*(10)Cl6	2051	0.000000116	-	16.988154500
115	RY*(11)Cl6	2052	0.000002071	-	4.905932677
116	RY*(12)Cl6	2053	0.000000177	-	23.006627270
117	RY*(13)Cl6	2054	0.000002134	-	0.630583688
118	RY*(14)Cl6	2055	0.000004594	-	0.829775531
119	RY*(15)Cl6	2056	0.000000437	-	4.259514128
120	RY*(16)Cl6	2057	0.000000030	-	23.080127289
121	RY*(17)Cl6	2058	0.000003351	-	0.921738791
122	RY*(18)Cl6	2059	0.000002233	-	2.413366605
123	RY*(19)Cl6	2060	0.000001311	-	0.684438212
124	RY*(20)Cl6	2061	0.000000105	-	2.188551651
125	RY*(21)Cl6	2062	0.000000000	-	207.622395297
126	RY*(22)Cl6	2063	0.000000884	-	2.379610401
127	RY*(23)Cl6	2064	0.000009181	-	0.869264218
128	RY*(24)Cl6	2065	0.000003531	-	2.511058454
129	RY*(25)Cl6	2066	0.000000249	-	0.988865991
130	RY*(26)Cl6	2067	0.000001699	-	2.528294772
131	BD*(1)C1-C2		0.021629809	-	0.604089052
132	BD*(2)C1-C2		0.148948167	-	-0.017602675
133	BD*(1)C1-H5		0.024884832	-	0.389627939
134	BD*(1)C1-Cl6		0.023315503	-	0.133724763
135	BD*(1)C2-Cl3		0.023315503	-	0.133724763
136	BD*(1)C2-H4		0.024884832	-	0.389627939

IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE