WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	Sc(2)
Symmetry	OH
Basis	6-311+G(2d,p)
UB3LYP Energy	-760.620715594 Hartree
Dipole Moment	0.0000 Debye
Server	class (33797)
CPU time	2.9 sec

Atom	Symbol	Charge
1	Sc	-0.000000

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1G	1	α	-161.70647
2	A1G	1	α	-17.61753
3	T1U	1	α	-14.55148
4	T1U	1	α	-14.54272
5	T1U	1	α	-14.54272
6	A1G	1	α	-2.12198
7	T1U	1	α	-1.31818
8	T1U	1	α	-1.31442
9	T1U	1	α	-1.31442
10	-	1	α	-0.18481
11	-	1	α	-0.17085
12	-	0	α	-0.08061
13	-	0	α	-0.07534
14	-	0	α	-0.07534
15	-	0	α	-0.05664
16	-	0	α	-0.03961
17	-	0	α	-0.03961
18	-	0	α	-0.03806
19	-	0	α	0.00098
20	-	0	α	0.10286
21	-	0	α	0.10921
22	-	0	α	0.11097
23	-	0	α	0.11226
24	-	0	α	0.11226
25	-	0	α	0.11347
26	-	0	α	0.11347
27	-	0	α	0.11469
28	-	0	α	0.11779
29	-	0	α	0.67146
30	-	0	α	0.68948
31	-	0	α	0.69265
32	-	0	α	0.69265
33	-	0	α	0.70581
34	A2U	0	α	0.7968
35	-	0	α	0.7979
36	-	0	α	0.7979
37	-	0	α	0.80715
38	-	0	α	0.81219
39	-	0	α	0.81219
40	-	0	α	0.81772
41	-	0	α	0.978
42	-	0	α	0.98097
43	-	0	α	0.98097
44	A1G	0	α	1.57988
45	T2G	0	α	2.9354
46	EG	0	α	2.94661
47	T2G	0	α	2.95235
48	T2G	0	α	2.95235
49	EG	0	α	2.97288
50	A2U	0	α	3.25271
51	-	0	α	3.25517
52	-	0	α	3.25517
53	-	0	α	3.25887
54	-	0	α	3.27304
55	-	0	α	3.27304
56	-	0	α	3.27799
57	T1U	0	α	4.85451
58	T1U	0	α	4.86605
59	T1U	0	α	4.86605
60	A1G	0	α	15.91346
61	T1U	0	α	21.42274
62	T1U	0	α	21.43647
63	T1U	0	α	21.43647
64	A1G	0	α	99.64583
65	A1G	0	α	550.95726
66	A1G	1	β	-161.70666
67	A1G	1	β	-17.60953
68	T1U	1	β	-14.55009
69	T1U	1	β	-14.53333
70	T1U	1	β	-14.53333
71	-	1	β	-2.09224
72	T1U	1	β	-1.31093
73	T1U	1	β	-1.26987
74	T1U	1	β	-1.26987
75	-	1	β	-0.16502
76	-	0	β	-0.06968
77	-	0	β	-0.06424
78	-	0	β	-0.06424
79	-	0	β	-0.04938
80	-	0	β	-0.043
81	-	0	β	-0.03252
82	-	0	β	-0.03252
83	-	0	β	-0.03214
84	-	0	β	0.00172
85	-	0	β	0.11099
86	-	0	β	0.11101
87	-	0	β	0.11424
88	-	0	β	0.11429
89	-	0	β	0.11429
90	-	0	β	0.11999
91	-	0	β	0.12205
92	-	0	β	0.12205
93	-	0	β	0.1253
94	-	0	β	0.69402
95	-	0	β	0.69862
96	-	0	β	0.69862
97	-	0	β	0.71128
98	-	0	β	0.72362
99	-	0	β	0.80793
100	-	0	β	0.81039
101	-	0	β	0.81039
102	-	0	β	0.81557
103	A2U	0	β	0.82195
104	-	0	β	0.83311
105	-	0	β	0.83311
106	-	0	β	0.97722
107	-	0	β	1.00279
108	-	0	β	1.00279
109	T2G	0	β	1.59785
110	T2G	0	β	2.95785
111	T2G	0	β	2.9633
112	T2G	0	β	2.9633
113	T2G	0	β	2.97865
114	T2G	0	β	2.99745
115	-	0	β	3.27313
116	-	0	β	3.27548
117	-	0	β	3.27548
118	-	0	β	3.2801
119	A2U	0	β	3.29708
120	-	0	β	3.31439
121	-	0	β	3.31439
122	-	0	β	4.85917
123	-	0	β	4.89335
124	-	0	β	4.89335
125	A1G	0	β	15.92664
126	T1U	0	β	21.42632
127	T1U	0	β	21.45159
128	T1U	0	β	21.45159
129	A1G	0	β	99.6495
130	A1G	0	β	550.95784
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	Sc	-0.50000

Atom	Symbol	Charge
1	Sc	0.50000

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	Sc1 Cor(1S)	1.000000000	-	-161.705019399
2	Sc1 Cor(2S)	0.999999931	-	-17.592814716
3	Sc1 Cor(3S)	0.999948008	-	-2.143772991
4	Sc1 Val(4S)	0.993444335	-	-0.174565937
5	Sc1 Ryd(5S)	0.000092465	-	0.090472446
6	Sc1 Ryd(7S)	0.000000037	-	8.764338635
7	Sc1 Ryd(9S)	0.000000000	-	111.294803704
8	Sc1 Ryd(6S)	0.000000001	-	3.680330358
9	Sc1 Ryd(8S)	-0.000000000	-	24.445024046
10	Sc1 Ryd(10S)	-0.000000000	-	519.931660921
11	Sc1 Cor(2p)	0.999999952	-	-14.536125473
12	Sc1 Cor(3p)	0.999935447	-	-1.320818528
13	Sc1 Val(4p)	0.000001211	-	0.362309689
14	Sc1 Ryd(6p)	0.000000119	-	5.607796831
15	Sc1 Ryd(8p)	0.000000001	-	11.769636835
16	Sc1 Ryd(5p)	0.000000001	-	2.745356933
17	Sc1 Ryd(7p)	0.000000001	-	6.871935386
18	Sc1 Cor(2p)	0.999999952	-	-14.536125473
19	Sc1 Cor(3p)	0.999935447	-	-1.320818528
20	Sc1 Val(4p)	0.000001211	-	0.362309689
21	Sc1 Ryd(6p)	0.000000119	-	5.607796831
22	Sc1 Ryd(8p)	0.000000001	-	11.769636835
23	Sc1 Ryd(5p)	0.000000001	-	2.745356933
24	Sc1 Ryd(7p)	0.000000001	-	6.871935386
25	Sc1 Cor(2p)	0.999999956	-	-14.544951014
26	Sc1 Cor(3p)	0.999977218	-	-1.324654422
27	Sc1 Val(4p)	0.000016415	-	0.363964914
28	Sc1 Ryd(6p)	0.000000040	-	5.596391201
29	Sc1 Ryd(8p)	0.000000002	-	11.761066583
30	Sc1 Ryd(5p)	0.000000002	-	2.744168883
31	Sc1 Ryd(7p)	0.000000000	-	6.866248574
32	Sc1 Val(3d)	0.999966300	-	-0.184793453
33	Sc1 Ryd(4d)	0.000033693	-	0.246860101
34	Sc1 Ryd(5d)	0.000000007	-	0.533081185
35	Sc1 Ryd(6d)	0.000000001	-	2.929768424
36	Sc1 Val(3d)	0.000000000	-	-0.073155182
37	Sc1 Ryd(4d)	0.000000000	-	0.266147073
38	Sc1 Ryd(5d)	0.000000000	-	0.542339697
39	Sc1 Ryd(6d)	0.000000000	-	2.946594221
40	Sc1 Val(3d)	0.000000000	-	-0.073155182
41	Sc1 Ryd(4d)	0.000000000	-	0.266147073
42	Sc1 Ryd(5d)	0.000000000	-	0.542339697
43	Sc1 Ryd(6d)	0.000000000	-	2.946594221
44	Sc1 Ryd(3d)	-0.000000000	-	-0.052389156
45	Sc1 Val(4d)	0.000000000	-	0.276271998
46	Sc1 Ryd(5d)	-0.000000000	-	0.548890848
47	Sc1 Ryd(6d)	-0.000000000	-	2.967066753
48	Sc1 Val(3d)	0.006498114	-	-0.079467156
49	Sc1 Ryd(4d)	0.000015101	-	0.263555762
50	Sc1 Ryd(5d)	0.000001570	-	0.540847665
51	Sc1 Ryd(6d)	0.000000438	-	2.940855419
52	Sc1 Ryd(4f)	0.000005281	-	1.972800947
53	Sc1 Ryd(5f)	0.000001086	-	2.093195325
54	Sc1 Ryd(4f)	0.000000008	-	1.974926633
55	Sc1 Ryd(5f)	0.000001080	-	2.094780084
56	Sc1 Ryd(4f)	0.000000008	-	1.974926633
57	Sc1 Ryd(5f)	0.000001080	-	2.094780084
58	Sc1 Ryd(4f)	0.000000000	-	1.990653056
59	Sc1 Ryd(5f)	0.000000000	-	2.105056909
60	Sc1 Ryd(4f)	0.000000000	-	1.962674448
61	Sc1 Ryd(5f)	0.000000000	-	2.086833496
62	Sc1 Ryd(4f)	0.000061632	-	1.973451373
63	Sc1 Ryd(5f)	0.000000549	-	2.095245756
64	Sc1 Ryd(4f)	0.000061632	-	1.973451373
65	Sc1 Ryd(5f)	0.000000549	-	2.095245756

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	CR(1)Sc1 s(100.00%)	1.000000000	α	-161.705019399
2	CR(2)Sc1 s(100.00%)	0.999999931	α	-17.592814716
3	CR(3)Sc1 s(100.00%)	0.999948008	α	-2.143772991
4	CR(4)Sc1 s(0.00%)p1.00(100.00%)	0.999999952	α	-14.536125473
5	CR(5)Sc1 s(0.00%)p1.00(100.00%)	0.999935447	α	-1.320818528
6	CR(6)Sc1 s(0.00%)p1.00(100.00%)	0.999999952	α	-14.536125473
7	CR(7)Sc1 s(0.00%)p1.00(100.00%)	0.999935447	α	-1.320818528
8	CR(8)Sc1 s(0.00%)p1.00(100.00%)	0.999999956	α	-14.544951014
9	CR(9)Sc1 s(0.00%)p1.00(100.00%)	0.999977218	α	-1.324654422
10	LP(1)Sc1 s(99.35%)p0.00(0.00%)d0.01(0.65%)	1.000000000	α	-0.175101946
11	LP(2)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.000000000	α	-0.184807744
12	LP*(3)Sc1 s(0.00%)p1.00(2.03%)d0.00(0.00%)	0.000064555	α	1.732447462
13	LP*(4)Sc1 s(0.00%)p1.00(2.03%)d0.00(0.00%)	0.000064555	α	1.732447462
14	LP*(5)Sc1 s(1.23%)p0.00(0.00%)d80.05(98.77%)	0.000051993	α	0.023080433
15	LP*(6)Sc1 s(0.00%)p1.00(72.05%)d0.00(0.00%)	0.000022783	α	1.067202445
16	LP*(7)Sc1 s(100.00%)	-0.000000000	α	24.445024046
17	LP*(8)Sc1 s(100.00%)	-0.000000000	α	519.931660921
18	LP*(9)Sc1 s(0.00%)p1.00(98.09%)d0.00(0.00%)	0.000000011	α	0.394774299
19	RY*(1)Sc1 s(0.00%)p1.00(99.84%)d0.00(0.00%)	0.000000014	α	5.606436845
20	RY*(2)Sc1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	α	11.769970976
21	RY*(3)Sc1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	α	2.745061592
22	RY*(4)Sc1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	α	6.871918399
23	RY*(5)Sc1 s(0.00%)p1.00(98.09%)d0.00(0.00%)	0.000000011	α	0.394774298
24	RY*(6)Sc1 s(0.00%)p1.00(99.84%)d0.00(0.00%)	0.000000014	α	5.606436845
25	RY*(7)Sc1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	α	11.769970976
26	RY*(8)Sc1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	α	2.745061592
27	RY*(9)Sc1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	α	6.871918399
28	RY*(10)Sc1 s(99.29%)p0.00(0.00%)d0.01(0.71%)	0.000000001	α	0.089843473
29	RY*(11)Sc1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000040	α	5.598873171
30	RY*(12)Sc1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000002	α	11.762561191
31	RY*(13)Sc1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000001	α	2.746618013
32	RY*(14)Sc1 s(0.00%)p1.00(100.00%)	0.000000000	α	6.866241369
33	RY*(15)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.246874646
34	RY*(16)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	0.533080954
35	RY*(17)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	2.929768400
36	RY*(18)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	-0.073155182
37	RY*(19)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.266147073
38	RY*(20)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.542339697
39	RY*(21)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	2.946594221
40	RY*(22)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	-0.073155182
41	RY*(23)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.266147073
42	RY*(24)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.542339697
43	RY*(25)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	2.946594221
44	RY*(26)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	-0.052389156
45	RY*(27)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.276271998
46	RY*(28)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	0.548890848
47	RY*(29)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	2.967066753
48	RY*(30)Sc1 s(99.95%)p0.00(0.00%)d0.00(0.05%)	0.000000013	α	8.760005648
49	RY*(31)Sc1 s(0.13%)p0.00(0.00%)d99.99(99.87%)	0.000000002	α	0.223967759
50	RY*(32)Sc1 s(0.04%)p0.00(0.00%)d99.99(99.96%)	0.000000001	α	0.498552085
51	RY*(33)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000050	α	2.926235200
52	RY*(34)Sc1 s(0.00%)p1.00(24.34%)d0.00(0.00%)	0.000000000	α	1.583705746
53	RY*(35)Sc1 s(0.00%)p1.00(3.61%)d0.00(0.00%)	0.000000001	α	1.772634490
54	RY*(36)Sc1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	1.974700598
55	RY*(37)Sc1 s(0.00%)p1.00(0.03%)d0.00(0.00%)	0.000000000	α	2.088403596
56	RY*(38)Sc1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	1.974700598
57	RY*(39)Sc1 s(0.00%)p1.00(0.03%)d0.00(0.00%)	0.000000000	α	2.088403596
58	RY*(40)Sc1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	1.990653056
59	RY*(41)Sc1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	2.105056909
60	RY*(42)Sc1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	1.962674448
61	RY*(43)Sc1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	2.086833496
62	RY*(44)Sc1 s(100.00%)	0.000000000	α	111.294803711
63	RY*(45)Sc1 s(0.00%)p1.00(0.02%)d0.00(0.00%)	0.000000022	α	2.311725754
64	RY*(46)Sc1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000001	α	3.679784531
65	RY*(47)Sc1 s(0.00%)p1.00(0.02%)d0.00(0.00%)	0.000000022	α	2.311725754
66	CR(1)Sc1 s(100.00%)	1.000000000	β	-161.705214092
67	CR(2)Sc1 s(100.00%)	0.999999720	β	-17.585247083
68	CR(3)Sc1 s(100.00%)	0.999919840	β	-2.113204717
69	CR(4)Sc1 s(0.00%)p1.00(100.00%)	0.999999906	β	-14.527086120
70	CR(5)Sc1 s(0.00%)p1.00(100.00%)	0.999948325	β	-1.275927356
71	CR(6)Sc1 s(0.00%)p1.00(100.00%)	0.999999906	β	-14.527086120
72	CR(7)Sc1 s(0.00%)p1.00(100.00%)	0.999948325	β	-1.275927356
73	CR(8)Sc1 s(0.00%)p1.00(100.00%)	0.999999977	β	-14.543638622
74	CR(9)Sc1 s(0.00%)p1.00(100.00%)	0.999951606	β	-1.317218887
75	LP(1)Sc1 s(99.35%)p0.00(0.00%)d0.01(0.65%)	1.000000000	β	-0.169583223
76	LP(2)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000080161	β	0.295037284
77	LP*(3)Sc1 s(0.00%)p1.00(2.03%)d0.00(0.00%)	0.000048396	β	2.053566073
78	LP*(4)Sc1 s(0.00%)p1.00(2.03%)d0.00(0.00%)	0.000051676	β	2.174895401
79	LP*(5)Sc1 s(1.23%)p0.00(0.00%)d80.05(98.77%)	0.000051676	β	2.174895401
80	LP*(6)Sc1 s(0.00%)p1.00(72.05%)d0.00(0.00%)	-0.000000000	β	24.452283487
81	LP*(7)Sc1 s(100.00%)	0.000000000	β	519.933453420
82	LP*(8)Sc1 s(100.00%)	0.000000014	β	0.423538276
83	LP*(9)Sc1 s(0.00%)p1.00(98.09%)d0.00(0.00%)	0.000000068	β	5.603116575
84	RY*(1)Sc1 s(0.00%)p1.00(99.84%)d0.00(0.00%)	0.000000002	β	11.784198539
85	RY*(2)Sc1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000001	β	2.754764502
86	RY*(3)Sc1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	β	6.880189536
87	RY*(4)Sc1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000014	β	0.423538276
88	RY*(5)Sc1 s(0.00%)p1.00(98.09%)d0.00(0.00%)	0.000000068	β	5.603116575
89	RY*(6)Sc1 s(0.00%)p1.00(99.84%)d0.00(0.00%)	0.000000002	β	11.784198539
90	RY*(7)Sc1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000001	β	2.754764502
91	RY*(8)Sc1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	β	6.880189536
92	RY*(9)Sc1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000001	β	0.358525073
93	RY*(10)Sc1 s(99.29%)p0.00(0.00%)d0.01(0.71%)	0.000000009	β	5.595481724
94	RY*(11)Sc1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000002	β	11.761810529
95	RY*(12)Sc1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	β	2.740774732
96	RY*(13)Sc1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	β	6.867625341
97	RY*(14)Sc1 s(0.00%)p1.00(100.00%)	0.000000000	β	-0.024412728
98	RY*(15)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	0.289391827
99	RY*(16)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	0.557452654
100	RY*(17)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	2.991799922
101	RY*(18)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	-0.060668477
102	RY*(19)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	0.270580850
103	RY*(20)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	0.544509649
104	RY*(21)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	2.957547450
105	RY*(22)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	-0.060668477
106	RY*(23)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	0.270580850
107	RY*(24)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	0.544509649
108	RY*(25)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	2.957547450
109	RY*(26)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	β	-0.044787924
110	RY*(27)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	β	0.280408135
111	RY*(28)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	β	0.551953439
112	RY*(29)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	β	2.972962895
113	RY*(30)Sc1 s(99.95%)p0.00(0.00%)d0.00(0.05%)	0.000000001	β	0.011341993
114	RY*(31)Sc1 s(0.13%)p0.00(0.00%)d99.99(99.87%)	0.000000001	β	0.095122290
115	RY*(32)Sc1 s(0.04%)p0.00(0.00%)d99.99(99.96%)	0.000000008	β	0.437771577
116	RY*(33)Sc1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000255	β	2.953511490
117	RY*(34)Sc1 s(0.00%)p1.00(24.34%)d0.00(0.00%)	0.000000014	β	8.776026474
118	RY*(35)Sc1 s(0.00%)p1.00(3.61%)d0.00(0.00%)	0.000000008	β	2.033827882
119	RY*(36)Sc1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	111.297639177
120	RY*(37)Sc1 s(0.00%)p1.00(0.03%)d0.00(0.00%)	0.000000006	β	1.969656270
121	RY*(38)Sc1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000001	β	3.688590586
122	RY*(39)Sc1 s(0.00%)p1.00(0.03%)d0.00(0.00%)	0.000000006	β	1.969656270
123	RY*(40)Sc1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	-0.000000000	β	1.991976900
124	RY*(41)Sc1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	2.103689911
125	RY*(42)Sc1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	2.006863987
126	RY*(43)Sc1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	2.112170560
127	RY*(44)Sc1 s(100.00%)	0.000000000	β	2.035690586
128	RY*(45)Sc1 s(0.00%)p1.00(0.02%)d0.00(0.00%)	0.000000001	β	2.044399400
129	RY*(46)Sc1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	2.035690586
130	RY*(47)Sc1 s(0.00%)p1.00(0.02%)d0.00(0.00%)	0.000000001	β	2.044399400

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	CR(1)Sc1	1244	1.000000000	α	-161.705019399
2	CR(2)Sc1	1245	0.999999931	α	-17.592814716
3	CR(3)Sc1	1246	0.999948008	α	-2.143772991
4	CR(4)Sc1	1247	0.999999952	α	-14.536125473
5	CR(5)Sc1	1248	0.999935447	α	-1.320818528
6	CR(6)Sc1	1249	0.999999952	α	-14.536125473
7	CR(7)Sc1	1250	0.999935447	α	-1.320818528
8	CR(8)Sc1	1251	0.999999956	α	-14.544951014
9	CR(9)Sc1	1252	0.999977218	α	-1.324654422
10	LP(1)Sc1	1253	1.000000000	α	-0.175101946
11	LP(2)Sc1	1254	1.000000000	α	-0.184807744
12	LP*(3)Sc1	1255	0.000064555	α	1.732447462
13	LP*(4)Sc1	1256	0.000064555	α	1.732447462
14	LP*(5)Sc1	1257	0.000051993	α	0.023080433
15	LP*(6)Sc1	1258	0.000022783	α	1.067202445
16	LP*(7)Sc1	1259	-0.000000000	α	24.445024046
17	LP*(8)Sc1	1260	-0.000000000	α	519.931660921
18	LP*(9)Sc1	1261	0.000000011	α	0.394774299
19	RY*(1)Sc1	1262	0.000000014	α	5.606436845
20	RY*(2)Sc1	1263	0.000000000	α	11.769970976
21	RY*(3)Sc1	1264	0.000000000	α	2.745061592
22	RY*(4)Sc1	1265	0.000000000	α	6.871918399
23	RY*(5)Sc1	1266	0.000000011	α	0.394774298
24	RY*(6)Sc1	1267	0.000000014	α	5.606436845
25	RY*(7)Sc1	1268	0.000000000	α	11.769970976
26	RY*(8)Sc1	1269	0.000000000	α	2.745061592
27	RY*(9)Sc1	1270	0.000000000	α	6.871918399
28	RY*(10)Sc1	1271	0.000000001	α	0.089843473
29	RY*(11)Sc1	1272	0.000000040	α	5.598873171
30	RY*(12)Sc1	1273	0.000000002	α	11.762561191
31	RY*(13)Sc1	1274	0.000000001	α	2.746618013
32	RY*(14)Sc1	1275	0.000000000	α	6.866241369
33	RY*(15)Sc1	1276	-0.000000000	α	0.246874646
34	RY*(16)Sc1	1277	-0.000000000	α	0.533080954
35	RY*(17)Sc1	1278	-0.000000000	α	2.929768400
36	RY*(18)Sc1	1279	0.000000000	α	-0.073155182
37	RY*(19)Sc1	1280	0.000000000	α	0.266147073
38	RY*(20)Sc1	1281	0.000000000	α	0.542339697
39	RY*(21)Sc1	1282	0.000000000	α	2.946594221
40	RY*(22)Sc1	1283	0.000000000	α	-0.073155182
41	RY*(23)Sc1	1284	0.000000000	α	0.266147073
42	RY*(24)Sc1	1285	0.000000000	α	0.542339697
43	RY*(25)Sc1	1286	0.000000000	α	2.946594221
44	RY*(26)Sc1	1287	-0.000000000	α	-0.052389156
45	RY*(27)Sc1	1288	0.000000000	α	0.276271998
46	RY*(28)Sc1	1289	-0.000000000	α	0.548890848
47	RY*(29)Sc1	1290	-0.000000000	α	2.967066753
48	RY*(30)Sc1	1291	0.000000013	α	8.760005648
49	RY*(31)Sc1	1292	0.000000002	α	0.223967759
50	RY*(32)Sc1	1293	0.000000001	α	0.498552085
51	RY*(33)Sc1	1294	0.000000050	α	2.926235200
52	RY*(34)Sc1	1295	0.000000000	α	1.583705746
53	RY*(35)Sc1	1296	0.000000001	α	1.772634490
54	RY*(36)Sc1	1297	0.000000000	α	1.974700598
55	RY*(37)Sc1	1298	0.000000000	α	2.088403596
56	RY*(38)Sc1	1299	0.000000000	α	1.974700598
57	RY*(39)Sc1	1300	0.000000000	α	2.088403596
58	RY*(40)Sc1	1301	0.000000000	α	1.990653056
59	RY*(41)Sc1	1302	0.000000000	α	2.105056909
60	RY*(42)Sc1	1303	0.000000000	α	1.962674448
61	RY*(43)Sc1	1304	0.000000000	α	2.086833496
62	RY*(44)Sc1	1305	0.000000000	α	111.294803711
63	RY*(45)Sc1	1306	0.000000022	α	2.311725754
64	RY*(46)Sc1	1307	0.000000001	α	3.679784531
65	RY*(47)Sc1	1308	0.000000022	α	2.311725754
66	CR(1)Sc1	1309	1.000000000	β	-161.705214092
67	CR(2)Sc1	1310	0.999999720	β	-17.585247083
68	CR(3)Sc1	1311	0.999919840	β	-2.113204717
69	CR(4)Sc1	1312	0.999999906	β	-14.527086120
70	CR(5)Sc1	1313	0.999948325	β	-1.275927356
71	CR(6)Sc1	1314	0.999999906	β	-14.527086120
72	CR(7)Sc1	1315	0.999948325	β	-1.275927356
73	CR(8)Sc1	1316	0.999999977	β	-14.543638622
74	CR(9)Sc1	1317	0.999951606	β	-1.317218887
75	LP(1)Sc1	1318	1.000000000	β	-0.169583223
76	LP(2)Sc1	1319	0.000080161	β	0.295037284
77	LP*(3)Sc1	1320	0.000048396	β	2.053566073
78	LP*(4)Sc1	1321	0.000051676	β	2.174895401
79	LP*(5)Sc1	1322	0.000051676	β	2.174895401
80	LP*(6)Sc1	1323	-0.000000000	β	24.452283487
81	LP*(7)Sc1	1324	0.000000000	β	519.933453420
82	LP*(8)Sc1	1325	0.000000014	β	0.423538276
83	LP*(9)Sc1	1326	0.000000068	β	5.603116575
84	RY*(1)Sc1	1327	0.000000002	β	11.784198539
85	RY*(2)Sc1	1328	0.000000001	β	2.754764502
86	RY*(3)Sc1	1329	0.000000000	β	6.880189536
87	RY*(4)Sc1	1330	0.000000014	β	0.423538276
88	RY*(5)Sc1	1331	0.000000068	β	5.603116575
89	RY*(6)Sc1	1332	0.000000002	β	11.784198539
90	RY*(7)Sc1	1333	0.000000001	β	2.754764502
91	RY*(8)Sc1	1334	0.000000000	β	6.880189536
92	RY*(9)Sc1	1335	0.000000001	β	0.358525073
93	RY*(10)Sc1	1336	0.000000009	β	5.595481724
94	RY*(11)Sc1	1337	0.000000002	β	11.761810529
95	RY*(12)Sc1	1338	0.000000000	β	2.740774732
96	RY*(13)Sc1	1339	0.000000000	β	6.867625341
97	RY*(14)Sc1	1340	0.000000000	β	-0.024412728
98	RY*(15)Sc1	1341	0.000000000	β	0.289391827
99	RY*(16)Sc1	1342	0.000000000	β	0.557452654
100	RY*(17)Sc1	1343	0.000000000	β	2.991799922
101	RY*(18)Sc1	1344	0.000000000	β	-0.060668477
102	RY*(19)Sc1	1345	0.000000000	β	0.270580850
103	RY*(20)Sc1	1346	0.000000000	β	0.544509649
104	RY*(21)Sc1	1347	0.000000000	β	2.957547450
105	RY*(22)Sc1	1348	0.000000000	β	-0.060668477
106	RY*(23)Sc1	1349	0.000000000	β	0.270580850
107	RY*(24)Sc1	1350	0.000000000	β	0.544509649
108	RY*(25)Sc1	1351	0.000000000	β	2.957547450
109	RY*(26)Sc1	1352	-0.000000000	β	-0.044787924
110	RY*(27)Sc1	1353	-0.000000000	β	0.280408135
111	RY*(28)Sc1	1354	-0.000000000	β	0.551953439
112	RY*(29)Sc1	1355	-0.000000000	β	2.972962895
113	RY*(30)Sc1	1356	0.000000001	β	0.011341993
114	RY*(31)Sc1	1357	0.000000001	β	0.095122290
115	RY*(32)Sc1	1358	0.000000008	β	0.437771577
116	RY*(33)Sc1	1359	0.000000255	β	2.953511490
117	RY*(34)Sc1	1360	0.000000014	β	8.776026474
118	RY*(35)Sc1	1361	0.000000008	β	2.033827882
119	RY*(36)Sc1	1362	0.000000000	β	111.297639177
120	RY*(37)Sc1	1363	0.000000006	β	1.969656270
121	RY*(38)Sc1	1364	0.000000001	β	3.688590586
122	RY*(39)Sc1	1365	0.000000006	β	1.969656270
123	RY*(40)Sc1	1366	-0.000000000	β	1.991976900
124	RY*(41)Sc1	1367	0.000000000	β	2.103689911
125	RY*(42)Sc1	1368	0.000000000	β	2.006863987
126	RY*(43)Sc1	1369	0.000000000	β	2.112170560
127	RY*(44)Sc1	1370	0.000000000	β	2.035690586
128	RY*(45)Sc1	1371	0.000000001	β	2.044399400
129	RY*(46)Sc1	1372	0.000000000	β	2.035690586
130	RY*(47)Sc1	1373	0.000000001	β	2.044399400

... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL