WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	Cr(5)
Symmetry	OH
Basis	6-311+G(2d,p)
UB3LYP Energy	-1044.39458059 Hartree
Dipole Moment	0.0000 Debye
Server	class (34145)
CPU time	3.4 sec

Partial Charges

Atom	Symbol	Charge
1	Cr	-0.000000

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1G	1	α	-215.59663
2	A1G	1	α	-24.57132
3	T1U	1	α	-20.86921
4	T1U	1	α	-20.86921
5	T1U	1	α	-20.86921
6	A1G	1	α	-2.84504
7	T1U	1	α	-1.80459
8	T1U	1	α	-1.80459
9	T1U	1	α	-1.80459
10	EG	1	α	-0.18576
11	T2G	1	α	-0.18576
12	T2G	1	α	-0.18576
13	T2G	1	α	-0.18576
14	EG	1	α	-0.18576
15	A1G	0	α	-0.11912
16	T1U	0	α	-0.01676
17	T1U	0	α	-0.01676
18	T1U	0	α	-0.01676
19	A1G	0	α	0.00733
20	A1G	0	α	0.15738
21	T1U	0	α	0.17759
22	T1U	0	α	0.17759
23	T1U	0	α	0.17759
24	EG	0	α	0.19539
25	T2G	0	α	0.19539
26	EG	0	α	0.19539
27	T2G	0	α	0.19539
28	T2G	0	α	0.19539
29	T2G	0	α	1.13682
30	EG	0	α	1.13682
31	T2G	0	α	1.13682
32	T2G	0	α	1.13682
33	EG	0	α	1.13682
34	-	0	α	1.25582
35	-	0	α	1.25582
36	-	0	α	1.25582
37	-	0	α	1.25582
38	-	0	α	1.25582
39	A2U	0	α	1.25582
40	-	0	α	1.25582
41	T1U	0	α	1.39524
42	T1U	0	α	1.39524
43	T1U	0	α	1.39524
44	A1G	0	α	2.28016
45	T2G	0	α	4.78059
46	T2G	0	α	4.78059
47	T2G	0	α	4.78059
48	EG	0	α	4.78059
49	EG	0	α	4.78059
50	-	0	α	4.82206
51	-	0	α	4.82206
52	-	0	α	4.82206
53	A2U	0	α	4.82206
54	-	0	α	4.82206
55	-	0	α	4.82206
56	-	0	α	4.82206
57	T1U	0	α	6.79984
58	T1U	0	α	6.79984
59	T1U	0	α	6.79984
60	A1G	0	α	21.56367
61	T1U	0	α	29.2807
62	T1U	0	α	29.2807
63	T1U	0	α	29.2807
64	A1G	0	α	126.84913
65	A1G	0	α	682.53717
66	A1G	1	β	-215.59867
67	A1G	1	β	-24.50704
68	T1U	1	β	-20.81606
69	T1U	1	β	-20.81606
70	T1U	1	β	-20.81606
71	A1G	1	β	-2.66093
72	T1U	1	β	-1.60763
73	T1U	1	β	-1.60763
74	T1U	1	β	-1.60763
75	A1G	1	β	-0.15045
76	T1U	0	β	-0.02003
77	T1U	0	β	-0.02003
78	T1U	0	β	-0.02003
79	A1G	0	β	0.0073
80	T2G	0	β	0.03803
81	T2G	0	β	0.03803
82	EG	0	β	0.03803
83	T2G	0	β	0.03803
84	EG	0	β	0.03803
85	A1G	0	β	0.16987
86	T1U	0	β	0.19061
87	T1U	0	β	0.19061
88	T1U	0	β	0.19061
89	T2G	0	β	0.23573
90	T2G	0	β	0.23573
91	EG	0	β	0.23573
92	T2G	0	β	0.23573
93	EG	0	β	0.23573
94	T2G	0	β	1.22072
95	T2G	0	β	1.22072
96	EG	0	β	1.22072
97	T2G	0	β	1.22072
98	EG	0	β	1.22072
99	-	0	β	1.3139
100	-	0	β	1.3139
101	-	0	β	1.3139
102	A2U	0	β	1.3139
103	-	0	β	1.3139
104	-	0	β	1.3139
105	-	0	β	1.3139
106	T1U	0	β	1.47087
107	T1U	0	β	1.47087
108	T1U	0	β	1.47087
109	A1G	0	β	2.38381
110	T2G	0	β	4.90627
111	T2G	0	β	4.90627
112	T2G	0	β	4.90627
113	EG	0	β	4.90627
114	EG	0	β	4.90627
115	-	0	β	4.97626
116	-	0	β	4.97626
117	-	0	β	4.97626
118	A2U	0	β	4.97626
119	-	0	β	4.97626
120	-	0	β	4.97626
121	-	0	β	4.97626
122	T1U	0	β	6.92075
123	T1U	0	β	6.92075
124	T1U	0	β	6.92075
125	A1G	0	β	21.66078
126	T1U	0	β	29.36069
127	T1U	0	β	29.36069
128	T1U	0	β	29.36069
129	A1G	0	β	126.88076
130	A1G	0	β	682.54162
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	Cr	-2.00000

Natural Population Analysis

Atom	Symbol	Charge
1	Cr	2.00000

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	Cr1 Cor(1S)	1.000000000	-	-215.596224839
2	Cr1 Cor(2S)	0.999999584	-	-23.891573609
3	Cr1 Cor(3S)	0.999997387	-	-3.525164206
4	Cr1 Ryd(4S)	0.000000000	-	-0.118342343
5	Cr1 Val(6S)	0.000002613	-	1.740631030
6	Cr1 Ryd(7S)	0.000000416	-	13.866261007
7	Cr1 Ryd(8S)	0.000000000	-	94.568112081
8	Cr1 Ryd(10S)	0.000000000	-	429.830103263
9	Cr1 Ryd(5S)	-0.000000000	-	0.125998289
10	Cr1 Ryd(9S)	-0.000000000	-	293.262923772
11	Cr1 Cor(2p)	0.999999427	-	-20.769944823
12	Cr1 Cor(3p)	0.999969420	-	-1.903766743
13	Cr1 Val(5p)	0.000030580	-	0.578112288
14	Cr1 Ryd(7p)	0.000000573	-	9.026755266
15	Cr1 Ryd(6p)	0.000000000	-	5.122202925
16	Cr1 Ryd(4p)	0.000000000	-	0.083520836
17	Cr1 Ryd(8p)	0.000000000	-	22.825925854
18	Cr1 Cor(2p)	0.999999427	-	-20.769944823
19	Cr1 Cor(3p)	0.999969420	-	-1.903766742
20	Cr1 Val(5p)	0.000030580	-	0.578112288
21	Cr1 Ryd(7p)	0.000000573	-	9.026755266
22	Cr1 Ryd(6p)	0.000000000	-	5.122202925
23	Cr1 Ryd(4p)	-0.000000000	-	0.083520836
24	Cr1 Ryd(8p)	-0.000000000	-	22.825925854
25	Cr1 Cor(2p)	0.999999427	-	-20.769944823
26	Cr1 Cor(3p)	0.999969420	-	-1.903766742
27	Cr1 Val(5p)	0.000030580	-	0.578112288
28	Cr1 Ryd(7p)	0.000000573	-	9.026755266
29	Cr1 Ryd(6p)	0.000000000	-	5.122202925
30	Cr1 Ryd(4p)	-0.000000000	-	0.083520836
31	Cr1 Ryd(8p)	0.000000000	-	22.825925854
32	Cr1 Val(3d)	1.000000000	-	-0.185755770
33	Cr1 Ryd(5d)	0.000000000	-	1.566978663
34	Cr1 Ryd(4d)	0.000000000	-	1.561045534
35	Cr1 Ryd(6d)	0.000000000	-	2.984782975
36	Cr1 Val(3d)	1.000000000	-	-0.185755770
37	Cr1 Ryd(5d)	-0.000000000	-	1.566978663
38	Cr1 Ryd(4d)	0.000000000	-	1.561045534
39	Cr1 Ryd(6d)	-0.000000000	-	2.984782975
40	Cr1 Val(3d)	1.000000000	-	-0.185755770
41	Cr1 Ryd(5d)	0.000000000	-	1.566978663
42	Cr1 Ryd(4d)	0.000000000	-	1.561045534
43	Cr1 Ryd(6d)	0.000000000	-	2.984782975
44	Cr1 Val(3d)	1.000000000	-	-0.185755770
45	Cr1 Ryd(5d)	0.000000000	-	1.566978663
46	Cr1 Ryd(4d)	0.000000000	-	1.561045534
47	Cr1 Ryd(6d)	0.000000000	-	2.984782975
48	Cr1 Val(3d)	1.000000000	-	-0.185755770
49	Cr1 Ryd(5d)	-0.000000000	-	1.566978663
50	Cr1 Ryd(4d)	0.000000000	-	1.561045534
51	Cr1 Ryd(6d)	0.000000000	-	2.984782975
52	Cr1 Ryd(5f)	0.000000000	-	3.061542583
53	Cr1 Ryd(4f)	0.000000000	-	3.016343088
54	Cr1 Ryd(5f)	0.000000000	-	3.061542583
55	Cr1 Ryd(4f)	0.000000000	-	3.016343088
56	Cr1 Ryd(5f)	0.000000000	-	3.061542583
57	Cr1 Ryd(4f)	0.000000000	-	3.016343088
58	Cr1 Ryd(5f)	0.000000000	-	3.061542583
59	Cr1 Ryd(4f)	0.000000000	-	3.016343088
60	Cr1 Ryd(5f)	0.000000000	-	3.061542583
61	Cr1 Ryd(4f)	0.000000000	-	3.016343088
62	Cr1 Ryd(5f)	0.000000000	-	3.061542583
63	Cr1 Ryd(4f)	0.000000000	-	3.016343088
64	Cr1 Ryd(5f)	0.000000000	-	3.061542583
65	Cr1 Ryd(4f)	0.000000000	-	3.016343088

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	CR(1)Cr1 s(100.00%)	1.000000000	α	-215.596224839
2	CR(2)Cr1 s(100.00%)	0.999999584	α	-23.891573609
3	CR(3)Cr1 s(100.00%)	0.999997387	α	-3.525164206
4	CR(4)Cr1 s(0.00%)p1.00(100.00%)	0.999999427	α	-20.769944823
5	CR(5)Cr1 s(0.00%)p1.00(100.00%)	0.999969420	α	-1.903766743
6	CR(6)Cr1 s(0.00%)p1.00(100.00%)	0.999999427	α	-20.769944823
7	CR(7)Cr1 s(0.00%)p1.00(100.00%)	0.999969420	α	-1.903766742
8	CR(8)Cr1 s(0.00%)p1.00(100.00%)	0.999999427	α	-20.769944823
9	CR(9)Cr1 s(0.00%)p1.00(100.00%)	0.999969420	α	-1.903766742
10	LP(1)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.000000000	α	-0.185755770
11	LP(2)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.000000000	α	-0.185755770
12	LP(3)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.000000000	α	-0.185755770
13	LP(4)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.000000000	α	-0.185755770
14	LP(5)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.000000000	α	-0.185755770
15	LP*(6)Cr1 s(0.00%)p1.00(100.00%)	0.000030580	α	0.578112288
16	LP*(7)Cr1 s(0.00%)p1.00(100.00%)	0.000030580	α	0.578112288
17	LP*(8)Cr1 s(0.00%)p1.00(100.00%)	0.000030580	α	0.578112288
18	LP*(9)Cr1 s(100.00%)	0.000000000	α	94.568112081
19	RY*(1)Cr1 s(100.00%)	0.000000000	α	429.830103263
20	RY*(2)Cr1 s(100.00%)	-0.000000000	α	0.125998289
21	RY*(3)Cr1 s(100.00%)	-0.000000000	α	293.262923772
22	RY*(4)Cr1 s(100.00%)	0.000000000	α	-0.118342343
23	RY*(5)Cr1 s(0.00%)p1.00(100.00%)	0.000000573	α	9.026755266
24	RY*(6)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	α	5.122202925
25	RY*(7)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	α	0.083520836
26	RY*(8)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	α	22.825925854
27	RY*(9)Cr1 s(100.00%)	0.000002613	α	1.740631030
28	RY*(10)Cr1 s(0.00%)p1.00(100.00%)	0.000000573	α	9.026755266
29	RY*(11)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	α	5.122202925
30	RY*(12)Cr1 s(0.00%)p1.00(100.00%)	-0.000000000	α	0.083520836
31	RY*(13)Cr1 s(0.00%)p1.00(100.00%)	-0.000000000	α	22.825925854
32	RY*(14)Cr1 s(100.00%)	0.000000416	α	13.866261007
33	RY*(15)Cr1 s(0.00%)p1.00(100.00%)	0.000000573	α	9.026755266
34	RY*(16)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	α	5.122202925
35	RY*(17)Cr1 s(0.00%)p1.00(100.00%)	-0.000000000	α	0.083520836
36	RY*(18)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	α	22.825925854
37	RY*(19)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.566978663
38	RY*(20)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	1.561045534
39	RY*(21)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	2.984782975
40	RY*(22)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	1.566978663
41	RY*(23)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.561045534
42	RY*(24)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	2.984782975
43	RY*(25)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.566978663
44	RY*(26)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.561045534
45	RY*(27)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	2.984782975
46	RY*(28)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.566978663
47	RY*(29)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.561045534
48	RY*(30)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	2.984782975
49	RY*(31)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.566978663
50	RY*(32)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.561045534
51	RY*(33)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	2.984782975
52	RY*(34)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	3.061542583
53	RY*(35)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	3.016343088
54	RY*(36)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	3.061542583
55	RY*(37)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	3.016343088
56	RY*(38)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	3.061542583
57	RY*(39)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	3.016343088
58	RY*(40)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	3.061542583
59	RY*(41)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	3.016343088
60	RY*(42)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	3.061542583
61	RY*(43)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	3.016343088
62	RY*(44)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	3.061542583
63	RY*(45)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	3.016343088
64	RY*(46)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	3.061542583
65	RY*(47)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	3.016343088
66	CR(1)Cr1 s(100.00%)	1.000000000	β	-215.598252741
67	CR(2)Cr1 s(100.00%)	0.999999584	β	-23.838044101
68	CR(3)Cr1 s(100.00%)	1.000000000	β	-0.150468184
69	CR(4)Cr1 s(0.00%)p1.00(100.00%)	0.999999427	β	-20.722352304
70	CR(5)Cr1 s(0.00%)p1.00(100.00%)	0.999969420	β	-1.701254569
71	CR(6)Cr1 s(0.00%)p1.00(100.00%)	0.999999427	β	-20.722352304
72	CR(7)Cr1 s(0.00%)p1.00(100.00%)	0.999969420	β	-1.701254569
73	CR(8)Cr1 s(0.00%)p1.00(100.00%)	0.999999427	β	-20.722352304
74	CR(9)Cr1 s(0.00%)p1.00(100.00%)	0.999969420	β	-1.701254569
75	LP(1)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.000000000	β	-3.330299935
76	LP(2)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000030580	β	0.640735492
77	LP(3)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000030580	β	0.640735492
78	LP(4)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000030580	β	0.640735492
79	LP(5)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	429.866284515
80	LP*(6)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	β	0.123979308
81	LP*(7)Cr1 s(0.00%)p1.00(100.00%)	-0.000000000	β	293.272386984
82	LP*(8)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	β	1.803318410
83	LP*(9)Cr1 s(100.00%)	0.000000573	β	9.137647616
84	RY*(1)Cr1 s(100.00%)	0.000000000	β	5.154209628
85	RY*(2)Cr1 s(100.00%)	-0.000000000	β	0.081135302
86	RY*(3)Cr1 s(100.00%)	-0.000000000	β	22.909068918
87	RY*(4)Cr1 s(100.00%)	0.000000416	β	13.965134175
88	RY*(5)Cr1 s(0.00%)p1.00(100.00%)	0.000000573	β	9.137647616
89	RY*(6)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	β	5.154209628
90	RY*(7)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	β	0.081135302
91	RY*(8)Cr1 s(0.00%)p1.00(100.00%)	-0.000000000	β	22.909068918
92	RY*(9)Cr1 s(100.00%)	-0.000000000	β	94.613029544
93	RY*(10)Cr1 s(0.00%)p1.00(100.00%)	0.000000573	β	9.137647616
94	RY*(11)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	β	5.154209628
95	RY*(12)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	β	0.081135302
96	RY*(13)Cr1 s(0.00%)p1.00(100.00%)	-0.000000000	β	22.909068918
97	RY*(14)Cr1 s(100.00%)	0.000000000	β	0.067300899
98	RY*(15)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	β	1.610549889
99	RY*(16)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	β	1.685409413
100	RY*(17)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	β	3.037490458
101	RY*(18)Cr1 s(0.00%)p1.00(100.00%)	0.000000000	β	0.067300899
102	RY*(19)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.610549889
103	RY*(20)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.685409413
104	RY*(21)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	3.037490458
105	RY*(22)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	0.067300899
106	RY*(23)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.610549889
107	RY*(24)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.685409413
108	RY*(25)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	3.037490458
109	RY*(26)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	0.067300899
110	RY*(27)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.610549889
111	RY*(28)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.685409413
112	RY*(29)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	3.037490458
113	RY*(30)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	0.067300899
114	RY*(31)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.610549889
115	RY*(32)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.685409413
116	RY*(33)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	3.037490458
117	RY*(34)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	3.125776292
118	RY*(35)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	3.164378253
119	RY*(36)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	3.125776291
120	RY*(37)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	3.164378253
121	RY*(38)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	3.125776291
122	RY*(39)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	3.164378253
123	RY*(40)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	3.125776291
124	RY*(41)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	3.164378253
125	RY*(42)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	3.125776291
126	RY*(43)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	3.164378253
127	RY*(44)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	3.125776291
128	RY*(45)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	3.164378253
129	RY*(46)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	3.125776291
130	RY*(47)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	3.164378253

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	CR(1)Cr1	1829	1.000000000	α	-215.596224839
2	CR(2)Cr1	1830	0.999999584	α	-23.891573609
3	CR(3)Cr1	1831	0.999997387	α	-3.525164206
4	CR(4)Cr1	1832	0.999999427	α	-20.769944823
5	CR(5)Cr1	1833	0.999969420	α	-1.903766743
6	CR(6)Cr1	1834	0.999999427	α	-20.769944823
7	CR(7)Cr1	1835	0.999969420	α	-1.903766742
8	CR(8)Cr1	1836	0.999999427	α	-20.769944823
9	CR(9)Cr1	1837	0.999969420	α	-1.903766742
10	LP(1)Cr1	1838	1.000000000	α	-0.185755770
11	LP(2)Cr1	1839	1.000000000	α	-0.185755770
12	LP(3)Cr1	1840	1.000000000	α	-0.185755770
13	LP(4)Cr1	1841	1.000000000	α	-0.185755770
14	LP(5)Cr1	1842	1.000000000	α	-0.185755770
15	LP*(6)Cr1	1843	0.000030580	α	0.578112288
16	LP*(7)Cr1	1844	0.000030580	α	0.578112288
17	LP*(8)Cr1	1845	0.000030580	α	0.578112288
18	LP*(9)Cr1	1846	0.000000000	α	94.568112081
19	RY*(1)Cr1	1847	0.000000000	α	429.830103263
20	RY*(2)Cr1	1848	-0.000000000	α	0.125998289
21	RY*(3)Cr1	1849	-0.000000000	α	293.262923772
22	RY*(4)Cr1	1850	0.000000000	α	-0.118342343
23	RY*(5)Cr1	1851	0.000000573	α	9.026755266
24	RY*(6)Cr1	1852	0.000000000	α	5.122202925
25	RY*(7)Cr1	1853	0.000000000	α	0.083520836
26	RY*(8)Cr1	1854	0.000000000	α	22.825925854
27	RY*(9)Cr1	1855	0.000002613	α	1.740631030
28	RY*(10)Cr1	1856	0.000000573	α	9.026755266
29	RY*(11)Cr1	1857	0.000000000	α	5.122202925
30	RY*(12)Cr1	1858	-0.000000000	α	0.083520836
31	RY*(13)Cr1	1859	-0.000000000	α	22.825925854
32	RY*(14)Cr1	1860	0.000000416	α	13.866261007
33	RY*(15)Cr1	1861	0.000000573	α	9.026755266
34	RY*(16)Cr1	1862	0.000000000	α	5.122202925
35	RY*(17)Cr1	1863	-0.000000000	α	0.083520836
36	RY*(18)Cr1	1864	0.000000000	α	22.825925854
37	RY*(19)Cr1	1865	0.000000000	α	1.566978663
38	RY*(20)Cr1	1866	-0.000000000	α	1.561045534
39	RY*(21)Cr1	1867	0.000000000	α	2.984782975
40	RY*(22)Cr1	1868	-0.000000000	α	1.566978663
41	RY*(23)Cr1	1869	0.000000000	α	1.561045534
42	RY*(24)Cr1	1870	-0.000000000	α	2.984782975
43	RY*(25)Cr1	1871	0.000000000	α	1.566978663
44	RY*(26)Cr1	1872	0.000000000	α	1.561045534
45	RY*(27)Cr1	1873	0.000000000	α	2.984782975
46	RY*(28)Cr1	1874	0.000000000	α	1.566978663
47	RY*(29)Cr1	1875	0.000000000	α	1.561045534
48	RY*(30)Cr1	1876	0.000000000	α	2.984782975
49	RY*(31)Cr1	1877	0.000000000	α	1.566978663
50	RY*(32)Cr1	1878	0.000000000	α	1.561045534
51	RY*(33)Cr1	1879	0.000000000	α	2.984782975
52	RY*(34)Cr1	1880	0.000000000	α	3.061542583
53	RY*(35)Cr1	1881	0.000000000	α	3.016343088
54	RY*(36)Cr1	1882	0.000000000	α	3.061542583
55	RY*(37)Cr1	1883	0.000000000	α	3.016343088
56	RY*(38)Cr1	1884	0.000000000	α	3.061542583
57	RY*(39)Cr1	1885	0.000000000	α	3.016343088
58	RY*(40)Cr1	1886	0.000000000	α	3.061542583
59	RY*(41)Cr1	1887	0.000000000	α	3.016343088
60	RY*(42)Cr1	1888	0.000000000	α	3.061542583
61	RY*(43)Cr1	1889	0.000000000	α	3.016343088
62	RY*(44)Cr1	1890	0.000000000	α	3.061542583
63	RY*(45)Cr1	1891	0.000000000	α	3.016343088
64	RY*(46)Cr1	1892	0.000000000	α	3.061542583
65	RY*(47)Cr1	1893	0.000000000	α	3.016343088
66	CR(1)Cr1	1894	1.000000000	β	-215.598252741
67	CR(2)Cr1	1895	0.999999584	β	-23.838044101
68	CR(3)Cr1	1896	1.000000000	β	-0.150468184
69	CR(4)Cr1	1897	0.999999427	β	-20.722352304
70	CR(5)Cr1	1898	0.999969420	β	-1.701254569
71	CR(6)Cr1	1899	0.999999427	β	-20.722352304
72	CR(7)Cr1	1900	0.999969420	β	-1.701254569
73	CR(8)Cr1	1901	0.999999427	β	-20.722352304
74	CR(9)Cr1	1902	0.999969420	β	-1.701254569
75	LP(1)Cr1	1903	1.000000000	β	-3.330299935
76	LP(2)Cr1	1904	0.000030580	β	0.640735492
77	LP(3)Cr1	1905	0.000030580	β	0.640735492
78	LP(4)Cr1	1906	0.000030580	β	0.640735492
79	LP(5)Cr1	1907	0.000000000	β	429.866284515
80	LP*(6)Cr1	1908	0.000000000	β	0.123979308
81	LP*(7)Cr1	1909	-0.000000000	β	293.272386984
82	LP*(8)Cr1	1910	0.000000000	β	1.803318410
83	LP*(9)Cr1	1911	0.000000573	β	9.137647616
84	RY*(1)Cr1	1912	0.000000000	β	5.154209628
85	RY*(2)Cr1	1913	-0.000000000	β	0.081135302
86	RY*(3)Cr1	1914	-0.000000000	β	22.909068918
87	RY*(4)Cr1	1915	0.000000416	β	13.965134175
88	RY*(5)Cr1	1916	0.000000573	β	9.137647616
89	RY*(6)Cr1	1917	0.000000000	β	5.154209628
90	RY*(7)Cr1	1918	0.000000000	β	0.081135302
91	RY*(8)Cr1	1919	-0.000000000	β	22.909068918
92	RY*(9)Cr1	1920	-0.000000000	β	94.613029544
93	RY*(10)Cr1	1921	0.000000573	β	9.137647616
94	RY*(11)Cr1	1922	0.000000000	β	5.154209628
95	RY*(12)Cr1	1923	0.000000000	β	0.081135302
96	RY*(13)Cr1	1924	-0.000000000	β	22.909068918
97	RY*(14)Cr1	1925	0.000000000	β	0.067300899
98	RY*(15)Cr1	1926	0.000000000	β	1.610549889
99	RY*(16)Cr1	1927	0.000000000	β	1.685409413
100	RY*(17)Cr1	1928	0.000000000	β	3.037490458
101	RY*(18)Cr1	1929	0.000000000	β	0.067300899
102	RY*(19)Cr1	1930	0.000000000	β	1.610549889
103	RY*(20)Cr1	1931	0.000000000	β	1.685409413
104	RY*(21)Cr1	1932	0.000000000	β	3.037490458
105	RY*(22)Cr1	1933	0.000000000	β	0.067300899
106	RY*(23)Cr1	1934	0.000000000	β	1.610549889
107	RY*(24)Cr1	1935	0.000000000	β	1.685409413
108	RY*(25)Cr1	1936	0.000000000	β	3.037490458
109	RY*(26)Cr1	1937	0.000000000	β	0.067300899
110	RY*(27)Cr1	1938	0.000000000	β	1.610549889
111	RY*(28)Cr1	1939	0.000000000	β	1.685409413
112	RY*(29)Cr1	1940	0.000000000	β	3.037490458
113	RY*(30)Cr1	1941	0.000000000	β	0.067300899
114	RY*(31)Cr1	1942	0.000000000	β	1.610549889
115	RY*(32)Cr1	1943	0.000000000	β	1.685409413
116	RY*(33)Cr1	1944	0.000000000	β	3.037490458
117	RY*(34)Cr1	1945	0.000000000	β	3.125776292
118	RY*(35)Cr1	1946	0.000000000	β	3.164378253
119	RY*(36)Cr1	1947	0.000000000	β	3.125776291
120	RY*(37)Cr1	1948	0.000000000	β	3.164378253
121	RY*(38)Cr1	1949	0.000000000	β	3.125776291
122	RY*(39)Cr1	1950	0.000000000	β	3.164378253
123	RY*(40)Cr1	1951	0.000000000	β	3.125776291
124	RY*(41)Cr1	1952	0.000000000	β	3.164378253
125	RY*(42)Cr1	1953	0.000000000	β	3.125776291
126	RY*(43)Cr1	1954	0.000000000	β	3.164378253
127	RY*(44)Cr1	1955	0.000000000	β	3.125776291
128	RY*(45)Cr1	1956	0.000000000	β	3.164378253
129	RY*(46)Cr1	1957	0.000000000	β	3.125776291
130	RY*(47)Cr1	1958	0.000000000	β	3.164378253

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