WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	Cl2F4S
Symmetry	D4H
Basis	6-31G(d)
RB3LYP Energy	-1717.78663092 Hartree
Dipole Moment	0.0000 Debye
Server	batch (413498)
CPU time	91.2 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	S	1.312694
2	Cl	-0.066926
3	F	-0.294711
4	F	-0.294711
5	Cl	-0.066926
6	F	-0.294711
7	F	-0.294711

Molecular Orbitals

Display Range		- / 117
Orbital	Symmetry	Occupancy	Energy	Actions
1	A2U	2	-101.58441 Hartree
2	A1G	2	-101.58441 Hartree
3	A1G	2	-89.28797 Hartree
4	A1G	2	-24.76424 Hartree
5	EU	2	-24.76423 Hartree
6	EU	2	-24.76423 Hartree
7	B1G	2	-24.76423 Hartree
8	A2U	2	-9.50353 Hartree
9	A1G	2	-9.50352 Hartree
10	A1G	2	-8.29551 Hartree
11	A1G	2	-7.26885 Hartree
12	A2U	2	-7.26884 Hartree
13	EG	2	-7.25646 Hartree
14	EG	2	-7.25646 Hartree
15	EU	2	-7.25646 Hartree
16	EU	2	-7.25646 Hartree
17	EU	2	-6.26219 Hartree
18	EU	2	-6.26219 Hartree
19	A2U	2	-6.25855 Hartree
20	A1G	2	-1.33820 Hartree
21	EU	2	-1.26542 Hartree
22	EU	2	-1.26542 Hartree
23	B1G	2	-1.22366 Hartree
24	A1G	2	-0.90808 Hartree
25	A2U	2	-0.88738 Hartree
26	A1G	2	-0.77704 Hartree
27	EU	2	-0.64435 Hartree
28	EU	2	-0.64435 Hartree
29	A2U	2	-0.60284 Hartree
30	B2G	2	-0.53999 Hartree
31	B1G	2	-0.51496 Hartree
32	EG	2	-0.50463 Hartree
33	EG	2	-0.50463 Hartree
34	EU	2	-0.46405 Hartree
35	EU	2	-0.46405 Hartree
36	B2U	2	-0.46343 Hartree
37	A1G	2	-0.43089 Hartree
38	A2G	2	-0.42655 Hartree
39	A2U	2	-0.41259 Hartree
40	EU	2	-0.36034 Hartree
41	EU	2	-0.36034 Hartree
42	EG	2	-0.34686 Hartree
43	EG	2	-0.34686 Hartree
44	A1G	0	-0.16076 Hartree
45	A2U	0	-0.08237 Hartree
46	EU	0	0.05714 Hartree
47	EU	0	0.05714 Hartree
48	A1G	0	0.29581 Hartree
49	A2U	0	0.31612 Hartree
50	EU	0	0.32828 Hartree
51	EU	0	0.32828 Hartree
52	EG	0	0.41318 Hartree
53	EG	0	0.41318 Hartree
54	A1G	0	0.42016 Hartree
55	EU	0	0.45159 Hartree
56	EU	0	0.45159 Hartree
57	A2U	0	0.45758 Hartree
58	B2G	0	0.48695 Hartree
59	A1G	0	0.50414 Hartree
60	EG	0	0.50519 Hartree
61	EG	0	0.50519 Hartree
62	A1G	0	0.65766 Hartree
63	A2U	0	0.68773 Hartree
64	B1G	0	0.81052 Hartree
65	B2U	0	0.81933 Hartree
66	B1U	0	0.83103 Hartree
67	B2G	0	0.83123 Hartree
68	EG	0	0.85539 Hartree
69	EG	0	0.85539 Hartree
70	EU	0	0.87480 Hartree
71	EU	0	0.87480 Hartree
72	B1G	0	0.87721 Hartree
73	B1G	0	1.05175 Hartree
74	B2G	0	1.06381 Hartree
75	EU	0	1.11769 Hartree
76	EU	0	1.11769 Hartree
77	A2U	0	1.13354 Hartree
78	A1G	0	1.14808 Hartree
79	A1G	0	1.19612 Hartree
80	B2U	0	1.20464 Hartree
81	EG	0	1.27603 Hartree
82	EG	0	1.27603 Hartree
83	A2G	0	1.36355 Hartree
84	EU	0	1.39586 Hartree
85	EU	0	1.39586 Hartree
86	B1G	0	1.48739 Hartree
87	A2U	0	1.55903 Hartree
88	EU	0	1.71841 Hartree
89	EU	0	1.71841 Hartree
90	B2U	0	1.72710 Hartree
91	B1U	0	1.73008 Hartree
92	EG	0	1.78710 Hartree
93	EG	0	1.78710 Hartree
94	A1U	0	1.80962 Hartree
95	A1G	0	1.84825 Hartree
96	B1G	0	1.89591 Hartree
97	EU	0	1.94180 Hartree
98	EU	0	1.94180 Hartree
99	A2G	0	1.98732 Hartree
100	EG	0	1.99039 Hartree
101	EG	0	1.99039 Hartree
102	B2G	0	2.02846 Hartree
103	EU	0	2.07991 Hartree
104	EU	0	2.07991 Hartree
105	A2U	0	2.16078 Hartree
106	A1G	0	2.20105 Hartree
107	EU	0	2.45697 Hartree
108	EU	0	2.45697 Hartree
109	A1G	0	2.72728 Hartree
110	B1G	0	2.94580 Hartree
111	B1G	0	3.78081 Hartree
112	A1G	0	4.07888 Hartree
113	A1G	0	4.20631 Hartree
114	A2U	0	4.22467 Hartree
115	EU	0	5.04715 Hartree
116	EU	0	5.04715 Hartree
117	A1G	0	5.55517 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	S	2.14057
2	Cl	-0.13435
3	F	-0.46797
4	F	-0.46797
5	Cl	-0.13435
6	F	-0.46797
7	F	-0.46797

Natural Atomic Orbitals

Display Range		- / 117
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1s)	1.999999750	-88.804622745 Hartree
2	S1 Cor(2s)	1.999987927	-8.778542772 Hartree
3	S1 Val(3s)	1.272778418	-0.686255087 Hartree
4	S1 Ryd(4s)	0.003325638	0.834237379 Hartree
5	S1 Ryd(5s)	0.000020297	4.050859635 Hartree
6	S1 Cor(2p)	1.999985504	-6.262085520 Hartree
7	S1 Val(3p)	0.655614144	-0.241860861 Hartree
8	S1 Ryd(4p)	0.018767221	0.415156171 Hartree
9	S1 Cor(2p)	1.999985504	-6.262085520 Hartree
10	S1 Val(3p)	0.655614144	-0.241860861 Hartree
11	S1 Ryd(4p)	0.018767221	0.415156171 Hartree
12	S1 Cor(2p)	1.999987350	-6.258453800 Hartree
13	S1 Val(3p)	1.070778151	-0.394484974 Hartree
14	S1 Ryd(4p)	0.009017504	0.521438452 Hartree
15	S1 Ryd(3d)	0.024099116	0.674516252 Hartree
16	S1 Ryd(3d)	0.019837729	0.615525255 Hartree
17	S1 Ryd(3d)	0.019837729	0.615525255 Hartree
18	S1 Ryd(3d)	0.036077245	1.023654084 Hartree
19	S1 Ryd(3d)	0.054945849	0.813793109 Hartree
20	Cl2 Cor(1s)	1.999999994	-101.520439253 Hartree
21	Cl2 Cor(2s)	1.999994676	-9.567228820 Hartree
22	Cl2 Val(3s)	1.930620373	-0.802405708 Hartree
23	Cl2 Ryd(4s)	0.001250840	0.689206439 Hartree
24	Cl2 Ryd(5s)	0.000012062	4.183634702 Hartree
25	Cl2 Cor(2p)	1.999997542	-7.256437332 Hartree
26	Cl2 Val(3p)	1.972132829	-0.357072722 Hartree
27	Cl2 Ryd(4p)	0.000691451	0.489395625 Hartree
28	Cl2 Cor(2p)	1.999997542	-7.256437332 Hartree
29	Cl2 Val(3p)	1.972132829	-0.357072722 Hartree
30	Cl2 Ryd(4p)	0.000691451	0.489395625 Hartree
31	Cl2 Cor(2p)	1.999988795	-7.268825688 Hartree
32	Cl2 Val(3p)	1.245388594	-0.344311260 Hartree
33	Cl2 Ryd(4p)	0.001317697	0.535976229 Hartree
34	Cl2 Ryd(3d)	0.000033404	0.831328639 Hartree
35	Cl2 Ryd(3d)	0.001544728	0.912668586 Hartree
36	Cl2 Ryd(3d)	0.001544728	0.912668586 Hartree
37	Cl2 Ryd(3d)	0.000159480	0.838538201 Hartree
38	Cl2 Ryd(3d)	0.006849485	1.077930733 Hartree
39	F3 Cor(1s)	1.999999023	-24.764203854 Hartree
40	F3 Val(2s)	1.916267202	-1.141854013 Hartree
41	F3 Ryd(3s)	0.002112709	2.075060752 Hartree
42	F3 Ryd(4s)	0.000205302	3.757572783 Hartree
43	F3 Val(2p)	1.956344473	-0.465047021 Hartree
44	F3 Ryd(3p)	0.000455301	1.344832770 Hartree
45	F3 Val(2p)	1.618728039	-0.488457453 Hartree
46	F3 Ryd(3p)	0.000357017	2.023298026 Hartree
47	F3 Val(2p)	1.964563290	-0.467472618 Hartree
48	F3 Ryd(3p)	0.000295450	1.340433466 Hartree
49	F3 Ryd(3d)	0.002400096	1.850127373 Hartree
50	F3 Ryd(3d)	0.000050373	1.776309440 Hartree
51	F3 Ryd(3d)	0.002447083	1.856521787 Hartree
52	F3 Ryd(3d)	0.002813638	2.143409536 Hartree
53	F3 Ryd(3d)	0.000930141	1.932263981 Hartree
54	F4 Cor(1s)	1.999999023	-24.764203854 Hartree
55	F4 Val(2s)	1.916267202	-1.141854013 Hartree
56	F4 Ryd(3s)	0.002112709	2.075060752 Hartree
57	F4 Ryd(4s)	0.000205302	3.757572783 Hartree
58	F4 Val(2p)	1.618728039	-0.488457453 Hartree
59	F4 Ryd(3p)	0.000357017	2.023298026 Hartree
60	F4 Val(2p)	1.956344473	-0.465047021 Hartree
61	F4 Ryd(3p)	0.000455301	1.344832770 Hartree
62	F4 Val(2p)	1.964563290	-0.467472618 Hartree
63	F4 Ryd(3p)	0.000295450	1.340433466 Hartree
64	F4 Ryd(3d)	0.002400096	1.850127373 Hartree
65	F4 Ryd(3d)	0.002447083	1.856521787 Hartree
66	F4 Ryd(3d)	0.000050373	1.776309440 Hartree
67	F4 Ryd(3d)	0.002813638	2.143409536 Hartree
68	F4 Ryd(3d)	0.000930141	1.932263981 Hartree
69	Cl5 Cor(1s)	1.999999994	-101.520439254 Hartree
70	Cl5 Cor(2s)	1.999994676	-9.567228819 Hartree
71	Cl5 Val(3s)	1.930620373	-0.802405708 Hartree
72	Cl5 Ryd(4s)	0.001250840	0.689206439 Hartree
73	Cl5 Ryd(5s)	0.000012062	4.183634702 Hartree
74	Cl5 Cor(2p)	1.999997542	-7.256437332 Hartree
75	Cl5 Val(3p)	1.972132829	-0.357072722 Hartree
76	Cl5 Ryd(4p)	0.000691451	0.489395625 Hartree
77	Cl5 Cor(2p)	1.999997542	-7.256437332 Hartree
78	Cl5 Val(3p)	1.972132829	-0.357072722 Hartree
79	Cl5 Ryd(4p)	0.000691451	0.489395625 Hartree
80	Cl5 Cor(2p)	1.999988795	-7.268825688 Hartree
81	Cl5 Val(3p)	1.245388594	-0.344311260 Hartree
82	Cl5 Ryd(4p)	0.001317697	0.535976229 Hartree
83	Cl5 Ryd(3d)	0.000033404	0.831328639 Hartree
84	Cl5 Ryd(3d)	0.001544728	0.912668586 Hartree
85	Cl5 Ryd(3d)	0.001544728	0.912668586 Hartree
86	Cl5 Ryd(3d)	0.000159480	0.838538201 Hartree
87	Cl5 Ryd(3d)	0.006849485	1.077930733 Hartree
88	F6 Cor(1s)	1.999999023	-24.764203854 Hartree
89	F6 Val(2s)	1.916267202	-1.141854013 Hartree
90	F6 Ryd(3s)	0.002112709	2.075060752 Hartree
91	F6 Ryd(4s)	0.000205302	3.757572783 Hartree
92	F6 Val(2p)	1.618728039	-0.488457453 Hartree
93	F6 Ryd(3p)	0.000357017	2.023298026 Hartree
94	F6 Val(2p)	1.956344473	-0.465047021 Hartree
95	F6 Ryd(3p)	0.000455301	1.344832770 Hartree
96	F6 Val(2p)	1.964563290	-0.467472618 Hartree
97	F6 Ryd(3p)	0.000295450	1.340433466 Hartree
98	F6 Ryd(3d)	0.002400096	1.850127373 Hartree
99	F6 Ryd(3d)	0.002447083	1.856521787 Hartree
100	F6 Ryd(3d)	0.000050373	1.776309440 Hartree
101	F6 Ryd(3d)	0.002813638	2.143409536 Hartree
102	F6 Ryd(3d)	0.000930141	1.932263981 Hartree
103	F7 Cor(1s)	1.999999023	-24.764203854 Hartree
104	F7 Val(2s)	1.916267202	-1.141854013 Hartree
105	F7 Ryd(3s)	0.002112709	2.075060752 Hartree
106	F7 Ryd(4s)	0.000205302	3.757572783 Hartree
107	F7 Val(2p)	1.956344473	-0.465047021 Hartree
108	F7 Ryd(3p)	0.000455301	1.344832770 Hartree
109	F7 Val(2p)	1.618728039	-0.488457453 Hartree
110	F7 Ryd(3p)	0.000357017	2.023298026 Hartree
111	F7 Val(2p)	1.964563290	-0.467472618 Hartree
112	F7 Ryd(3p)	0.000295450	1.340433466 Hartree
113	F7 Ryd(3d)	0.002400096	1.850127373 Hartree
114	F7 Ryd(3d)	0.000050373	1.776309440 Hartree
115	F7 Ryd(3d)	0.002447083	1.856521787 Hartree
116	F7 Ryd(3d)	0.002813638	2.143409536 Hartree
117	F7 Ryd(3d)	0.000930141	1.932263981 Hartree

Natural Hybrid Orbitals

Display Range		- / 117
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)S1 s(100.00%)	1.999999750	-88.804622745 Hartree
2	CR(2)S1 s(100.00%)	1.999987927	-8.778542772 Hartree
3	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999985504	-6.262085520 Hartree
4	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999985504	-6.262085520 Hartree
5	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999987350	-6.258453800 Hartree
6	CR(1)Cl2 s(100.00%)	1.999999994	-101.520439253 Hartree
7	CR(2)Cl2 s(100.00%)	1.999994676	-9.567228820 Hartree
8	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999997542	-7.256437332 Hartree
9	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999997542	-7.256437332 Hartree
10	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999988795	-7.268825688 Hartree
11	CR(1)F3 s(100.00%)	1.999999023	-24.764203854 Hartree
12	CR(1)F4 s(100.00%)	1.999999023	-24.764203854 Hartree
13	CR(1)Cl5 s(100.00%)	1.999999994	-101.520439254 Hartree
14	CR(2)Cl5 s(100.00%)	1.999994676	-9.567228819 Hartree
15	CR(3)Cl5 s(0.00%)p1.00(100.00%)	1.999997542	-7.256437332 Hartree
16	CR(4)Cl5 s(0.00%)p1.00(100.00%)	1.999997542	-7.256437332 Hartree
17	CR(5)Cl5 s(0.00%)p1.00(100.00%)	1.999988795	-7.268825688 Hartree
18	CR(1)F6 s(100.00%)	1.999999023	-24.764203854 Hartree
19	CR(1)F7 s(100.00%)	1.999999023	-24.764203854 Hartree
20	LP(1)Cl2 s(92.37%)p0.08(7.63%)d0.00(0.00%)	1.992186675	-0.774118544 Hartree
21	LP(2)Cl2 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.973084303	-0.357352291 Hartree
22	LP(3)Cl2 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.973084303	-0.357352291 Hartree
23	LP(1)F3 s(84.53%)p0.18(15.46%)d0.00(0.00%)	1.982559043	-1.022535013 Hartree
24	LP(2)F3 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.966910833	-0.469124575 Hartree
25	LP(3)F3 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.958592506	-0.466592122 Hartree
26	LP(1)F4 s(84.53%)p0.18(15.46%)d0.00(0.00%)	1.982559043	-1.022535013 Hartree
27	LP(2)F4 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.966910833	-0.469124575 Hartree
28	LP(3)F4 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.958592506	-0.466592122 Hartree
29	LP(1)Cl5 s(92.37%)p0.08(7.63%)d0.00(0.00%)	1.992186675	-0.774118544 Hartree
30	LP(2)Cl5 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.973084303	-0.357352291 Hartree
31	LP(3)Cl5 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.973084303	-0.357352291 Hartree
32	LP(1)F6 s(84.53%)p0.18(15.46%)d0.00(0.00%)	1.982559043	-1.022535013 Hartree
33	LP(2)F6 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.966910833	-0.469124575 Hartree
34	LP(3)F6 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.958592506	-0.466592122 Hartree
35	LP(1)F7 s(84.53%)p0.18(15.46%)d0.00(0.00%)	1.982559043	-1.022535013 Hartree
36	LP(2)F7 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.966910833	-0.469124575 Hartree
37	LP(3)F7 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.958592506	-0.466592122 Hartree
38	BD(1)S1(Cl2) 1s(18.23%)p2.74(50.00%)d1.74(31.77%)	0.808488446	-0.087987780 Hartree
39	BD(1)Cl2(S1) 2s(7.64%)p12.00(91.73%)d0.08(0.63%)	1.191596995	-0.364407563 Hartree
40	BD(1)S1(F3) 1s(16.39%)p3.05(50.00%)d2.05(33.61%)	0.531594310	0.102258169 Hartree
41	BD(1)F3(S1) 3s(15.45%)p5.46(84.32%)d0.02(0.23%)	1.556029011	-0.609787440 Hartree
42	BD(1)S1(F4) 1s(16.39%)p3.05(50.00%)d2.05(33.61%)	0.531594310	0.102258169 Hartree
43	BD(1)F4(S1) 4s(15.45%)p5.46(84.32%)d0.02(0.23%)	1.556029011	-0.609787440 Hartree
44	BD(1)S1(Cl5) 1s(18.23%)p2.74(50.00%)d1.74(31.77%)	0.808488446	-0.087987780 Hartree
45	BD(1)Cl5(S1) 5s(7.64%)p12.00(91.73%)d0.08(0.63%)	1.191596995	-0.364407563 Hartree
46	BD(1)S1(F6) 1s(16.39%)p3.05(50.00%)d2.05(33.61%)	0.531594310	0.102258169 Hartree
47	BD(1)F6(S1) 6s(15.45%)p5.46(84.32%)d0.02(0.23%)	1.556029011	-0.609787440 Hartree
48	BD(1)S1(F7) 1s(16.39%)p3.05(50.00%)d2.05(33.61%)	0.531594310	0.102258169 Hartree
49	BD(1)F7(S1) 7s(15.45%)p5.46(84.32%)d0.02(0.23%)	1.556029011	-0.609787440 Hartree
50	RY(1)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.024099116	0.674516252 Hartree
51	RY(2)S1 s(0.00%)p1.00(100.00%)	0.020430429	0.413122484 Hartree
52	RY(3)S1 s(0.00%)p1.00(100.00%)	0.020430429	0.413122484 Hartree
53	RY(4)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.019837729	0.615525255 Hartree
54	RY(5)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.019837729	0.615525255 Hartree
55	RY(6)S1 s(0.00%)p1.00(100.00%)	0.009177130	0.521359383 Hartree
56	RY(7)S1 s(98.04%)p0.00(0.00%)d0.02(1.96%)	0.002312266	0.866672328 Hartree
57	RY(8)S1 s(99.95%)p0.00(0.00%)d0.00(0.05%)	0.000001442	4.062499423 Hartree
58	RY(1)Cl2 s(62.81%)p0.34(21.33%)d0.25(15.87%)	0.001505165	0.583830427 Hartree
59	RY(2)Cl2 s(0.00%)p1.00(36.07%)d1.77(63.93%)	0.000997358	0.852299410 Hartree
60	RY(3)Cl2 s(0.00%)p1.00(36.07%)d1.77(63.93%)	0.000997358	0.852299410 Hartree
61	RY(4)Cl2 s(0.00%)p1.00(63.98%)d0.56(36.02%)	0.000287348	0.550044370 Hartree
62	RY(5)Cl2 s(0.00%)p1.00(63.98%)d0.56(36.02%)	0.000287348	0.550044370 Hartree
63	RY(6)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000159480	0.838538201 Hartree
64	RY(7)Cl2 s(37.27%)p0.96(35.87%)d0.72(26.85%)	0.000143157	0.594627581 Hartree
65	RY(8)Cl2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000033404	0.831328639 Hartree
66	RY(9)Cl2 s(19.82%)p1.69(33.54%)d2.35(46.64%)	0.000006707	1.659820041 Hartree
67	RY(10)Cl2 s(80.09%)p0.12(9.90%)d0.13(10.01%)	0.000000353	3.640279193 Hartree
68	RY(1)F3 s(86.26%)p0.14(12.17%)d0.02(1.58%)	0.002469109	2.535343229 Hartree
69	RY(2)F3 s(0.00%)p1.00(77.50%)d0.29(22.50%)	0.000570148	1.535763856 Hartree
70	RY(3)F3 s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.000281570	1.347066836 Hartree
71	RY(4)F3 s(73.38%)p0.13(9.39%)d0.23(17.23%)	0.000273791	2.943437820 Hartree
72	RY(5)F3 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000113420	1.851540373 Hartree
73	RY(6)F3 s(6.95%)p0.40(2.81%)d12.97(90.23%)	0.000059333	2.087584600 Hartree
74	RY(7)F3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000050373	1.776309440 Hartree
75	RY(8)F3 s(0.00%)p1.00(22.62%)d3.42(77.38%)	0.000037217	1.660741388 Hartree
76	RY(9)F3 s(8.96%)p3.26(29.23%)d6.89(61.80%)	0.000016536	1.599499843 Hartree
77	RY(10)F3 s(24.47%)p1.91(46.61%)d1.18(28.92%)	0.000007225	2.767750572 Hartree
78	RY(1)F4 s(86.26%)p0.14(12.17%)d0.02(1.58%)	0.002469109	2.535343229 Hartree
79	RY(2)F4 s(0.00%)p1.00(77.50%)d0.29(22.50%)	0.000570148	1.535763856 Hartree
80	RY(3)F4 s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.000281570	1.347066836 Hartree
81	RY(4)F4 s(73.38%)p0.13(9.39%)d0.23(17.23%)	0.000273791	2.943437820 Hartree
82	RY(5)F4 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000113420	1.851540373 Hartree
83	RY(6)F4 s(6.95%)p0.40(2.81%)d12.97(90.23%)	0.000059333	2.087584600 Hartree
84	RY(7)F4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000050373	1.776309440 Hartree
85	RY(8)F4 s(0.00%)p1.00(22.62%)d3.42(77.38%)	0.000037217	1.660741388 Hartree
86	RY(9)F4 s(8.96%)p3.26(29.23%)d6.89(61.80%)	0.000016536	1.599499843 Hartree
87	RY(10)F4 s(24.47%)p1.91(46.61%)d1.18(28.92%)	0.000007225	2.767750572 Hartree
88	RY(1)Cl5 s(62.81%)p0.34(21.33%)d0.25(15.87%)	0.001505165	0.583830427 Hartree
89	RY(2)Cl5 s(0.00%)p1.00(36.07%)d1.77(63.93%)	0.000997358	0.852299410 Hartree
90	RY(3)Cl5 s(0.00%)p1.00(36.07%)d1.77(63.93%)	0.000997358	0.852299410 Hartree
91	RY(4)Cl5 s(0.00%)p1.00(63.98%)d0.56(36.02%)	0.000287348	0.550044370 Hartree
92	RY(5)Cl5 s(0.00%)p1.00(63.98%)d0.56(36.02%)	0.000287348	0.550044370 Hartree
93	RY(6)Cl5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000159480	0.838538201 Hartree
94	RY(7)Cl5 s(37.27%)p0.96(35.87%)d0.72(26.85%)	0.000143157	0.594627581 Hartree
95	RY(8)Cl5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000033404	0.831328639 Hartree
96	RY(9)Cl5 s(19.82%)p1.69(33.54%)d2.35(46.64%)	0.000006707	1.659820042 Hartree
97	RY(10)Cl5 s(80.09%)p0.12(9.90%)d0.13(10.01%)	0.000000353	3.640279191 Hartree
98	RY(1)F6 s(86.26%)p0.14(12.17%)d0.02(1.58%)	0.002469109	2.535343229 Hartree
99	RY(2)F6 s(0.00%)p1.00(77.50%)d0.29(22.50%)	0.000570148	1.535763856 Hartree
100	RY(3)F6 s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.000281570	1.347066836 Hartree
101	RY(4)F6 s(73.38%)p0.13(9.39%)d0.23(17.23%)	0.000273791	2.943437820 Hartree
102	RY(5)F6 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000113420	1.851540373 Hartree
103	RY(6)F6 s(6.95%)p0.40(2.81%)d12.97(90.23%)	0.000059333	2.087584600 Hartree
104	RY(7)F6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000050373	1.776309440 Hartree
105	RY(8)F6 s(0.00%)p1.00(22.62%)d3.42(77.38%)	0.000037217	1.660741388 Hartree
106	RY(9)F6 s(8.96%)p3.26(29.23%)d6.89(61.80%)	0.000016536	1.599499842 Hartree
107	RY(10)F6 s(24.47%)p1.91(46.61%)d1.18(28.92%)	0.000007225	2.767750574 Hartree
108	RY(1)F7 s(86.26%)p0.14(12.17%)d0.02(1.58%)	0.002469109	2.535343229 Hartree
109	RY(2)F7 s(0.00%)p1.00(77.50%)d0.29(22.50%)	0.000570148	1.535763856 Hartree
110	RY(3)F7 s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.000281570	1.347066836 Hartree
111	RY(4)F7 s(73.38%)p0.13(9.39%)d0.23(17.23%)	0.000273791	2.943437820 Hartree
112	RY(5)F7 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000113420	1.851540373 Hartree
113	RY(6)F7 s(6.95%)p0.40(2.81%)d12.97(90.23%)	0.000059333	2.087584600 Hartree
114	RY(7)F7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000050373	1.776309440 Hartree
115	RY(8)F7 s(0.00%)p1.00(22.62%)d3.42(77.38%)	0.000037217	1.660741388 Hartree
116	RY(9)F7 s(8.96%)p3.26(29.23%)d6.89(61.80%)	0.000016536	1.599499843 Hartree
117	RY(10)F7 s(24.47%)p1.91(46.61%)d1.18(28.92%)	0.000007225	2.767750573 Hartree

Natural Bond Orbitals

Display Range		- / 117
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)S1	2112	1.999999750	-88.804622745 Hartree
2	CR(2)S1	2113	1.999987927	-8.778542772 Hartree
3	CR(3)S1	2114	1.999985504	-6.262085520 Hartree
4	CR(4)S1	2115	1.999985504	-6.262085520 Hartree
5	CR(5)S1	2116	1.999987350	-6.258453800 Hartree
6	CR(1)Cl2	2117	1.999999994	-101.520439253 Hartree
7	CR(2)Cl2	2118	1.999994676	-9.567228820 Hartree
8	CR(3)Cl2	2119	1.999997542	-7.256437332 Hartree
9	CR(4)Cl2	2120	1.999997542	-7.256437332 Hartree
10	CR(5)Cl2	2121	1.999988795	-7.268825688 Hartree
11	CR(1)F3	2122	1.999999023	-24.764203854 Hartree
12	CR(1)F4	2123	1.999999023	-24.764203854 Hartree
13	CR(1)Cl5	2124	1.999999994	-101.520439254 Hartree
14	CR(2)Cl5	2125	1.999994676	-9.567228819 Hartree
15	CR(3)Cl5	2126	1.999997542	-7.256437332 Hartree
16	CR(4)Cl5	2127	1.999997542	-7.256437332 Hartree
17	CR(5)Cl5	2128	1.999988795	-7.268825688 Hartree
18	CR(1)F6	2129	1.999999023	-24.764203854 Hartree
19	CR(1)F7	2130	1.999999023	-24.764203854 Hartree
20	LP(1)Cl2	2131	1.992186675	-0.774118544 Hartree
21	LP(2)Cl2	2132	1.973084303	-0.357352291 Hartree
22	LP(3)Cl2	2133	1.973084303	-0.357352291 Hartree
23	LP(1)F3	2134	1.982559043	-1.022535013 Hartree
24	LP(2)F3	2135	1.966910833	-0.469124575 Hartree
25	LP(3)F3	2136	1.958592506	-0.466592122 Hartree
26	LP(1)F4	2137	1.982559043	-1.022535013 Hartree
27	LP(2)F4	2138	1.966910833	-0.469124575 Hartree
28	LP(3)F4	2139	1.958592506	-0.466592122 Hartree
29	LP(1)Cl5	2140	1.992186675	-0.774118544 Hartree
30	LP(2)Cl5	2141	1.973084303	-0.357352291 Hartree
31	LP(3)Cl5	2142	1.973084303	-0.357352291 Hartree
32	LP(1)F6	2143	1.982559043	-1.022535013 Hartree
33	LP(2)F6	2144	1.966910833	-0.469124575 Hartree
34	LP(3)F6	2145	1.958592506	-0.466592122 Hartree
35	LP(1)F7	2146	1.982559043	-1.022535013 Hartree
36	LP(2)F7	2147	1.966910833	-0.469124575 Hartree
37	LP(3)F7	2148	1.958592506	-0.466592122 Hartree
38	BD(1)S1-Cl2	2149, 2150	1.796505381	-0.521463086 Hartree
39	BD(1)S1-F3	2151, 2152	1.877315782	-0.771112347 Hartree
40	BD(1)S1-F4	2153, 2154	1.877315782	-0.771112347 Hartree
41	BD(1)S1-Cl5	2155, 2156	1.796505381	-0.521463086 Hartree
42	BD(1)S1-F6	2157, 2158	1.877315782	-0.771112347 Hartree
43	BD(1)S1-F7	2159, 2160	1.877315782	-0.771112347 Hartree
44	BD*(1)S1-Cl2		0.203580060	0.069067743 Hartree
45	BD*(1)S1-F3		0.210307540	0.263583076 Hartree
46	BD*(1)S1-F4		0.210307540	0.263583076 Hartree
47	BD*(1)S1-Cl5		0.203580060	0.069067743 Hartree
48	BD*(1)S1-F6		0.210307540	0.263583076 Hartree
49	BD*(1)S1-F7		0.210307540	0.263583076 Hartree
50	RY(1)S1	2161	0.024099116	0.674516252 Hartree
51	RY(2)S1	2162	0.020430429	0.413122484 Hartree
52	RY(3)S1	2163	0.020430429	0.413122484 Hartree
53	RY(4)S1	2164	0.019837729	0.615525255 Hartree
54	RY(5)S1	2165	0.019837729	0.615525255 Hartree
55	RY(6)S1	2166	0.009177130	0.521359383 Hartree
56	RY(7)S1	2167	0.002312266	0.866672328 Hartree
57	RY(8)S1	2168	0.000001442	4.062499423 Hartree
58	RY(1)Cl2	2169	0.001505165	0.583830427 Hartree
59	RY(2)Cl2	2170	0.000997358	0.852299410 Hartree
60	RY(3)Cl2	2171	0.000997358	0.852299410 Hartree
61	RY(4)Cl2	2172	0.000287348	0.550044370 Hartree
62	RY(5)Cl2	2173	0.000287348	0.550044370 Hartree
63	RY(6)Cl2	2174	0.000159480	0.838538201 Hartree
64	RY(7)Cl2	2175	0.000143157	0.594627581 Hartree
65	RY(8)Cl2	2176	0.000033404	0.831328639 Hartree
66	RY(9)Cl2	2177	0.000006707	1.659820041 Hartree
67	RY(10)Cl2	2178	0.000000353	3.640279193 Hartree
68	RY(1)F3	2179	0.002469109	2.535343229 Hartree
69	RY(2)F3	2180	0.000570148	1.535763856 Hartree
70	RY(3)F3	2181	0.000281570	1.347066836 Hartree
71	RY(4)F3	2182	0.000273791	2.943437820 Hartree
72	RY(5)F3	2183	0.000113420	1.851540373 Hartree
73	RY(6)F3	2184	0.000059333	2.087584600 Hartree
74	RY(7)F3	2185	0.000050373	1.776309440 Hartree
75	RY(8)F3	2186	0.000037217	1.660741388 Hartree
76	RY(9)F3	2187	0.000016536	1.599499843 Hartree
77	RY(10)F3	2188	0.000007225	2.767750572 Hartree
78	RY(1)F4	2189	0.002469109	2.535343229 Hartree
79	RY(2)F4	2190	0.000570148	1.535763856 Hartree
80	RY(3)F4	2191	0.000281570	1.347066836 Hartree
81	RY(4)F4	2192	0.000273791	2.943437820 Hartree
82	RY(5)F4	2193	0.000113420	1.851540373 Hartree
83	RY(6)F4	2194	0.000059333	2.087584600 Hartree
84	RY(7)F4	2195	0.000050373	1.776309440 Hartree
85	RY(8)F4	2196	0.000037217	1.660741388 Hartree
86	RY(9)F4	2197	0.000016536	1.599499843 Hartree
87	RY(10)F4	2198	0.000007225	2.767750572 Hartree
88	RY(1)Cl5	2199	0.001505165	0.583830427 Hartree
89	RY(2)Cl5	2200	0.000997358	0.852299410 Hartree
90	RY(3)Cl5	2201	0.000997358	0.852299410 Hartree
91	RY(4)Cl5	2202	0.000287348	0.550044370 Hartree
92	RY(5)Cl5	2203	0.000287348	0.550044370 Hartree
93	RY(6)Cl5	2204	0.000159480	0.838538201 Hartree
94	RY(7)Cl5	2205	0.000143157	0.594627581 Hartree
95	RY(8)Cl5	2206	0.000033404	0.831328639 Hartree
96	RY(9)Cl5	2207	0.000006707	1.659820042 Hartree
97	RY(10)Cl5	2208	0.000000353	3.640279191 Hartree
98	RY(1)F6	2209	0.002469109	2.535343229 Hartree
99	RY(2)F6	2210	0.000570148	1.535763856 Hartree
100	RY(3)F6	2211	0.000281570	1.347066836 Hartree
101	RY(4)F6	2212	0.000273791	2.943437820 Hartree
102	RY(5)F6	2213	0.000113420	1.851540373 Hartree
103	RY(6)F6	2214	0.000059333	2.087584600 Hartree
104	RY(7)F6	2215	0.000050373	1.776309440 Hartree
105	RY(8)F6	2216	0.000037217	1.660741388 Hartree
106	RY(9)F6	2217	0.000016536	1.599499842 Hartree
107	RY(10)F6	2218	0.000007225	2.767750574 Hartree
108	RY(1)F7	2219	0.002469109	2.535343229 Hartree
109	RY(2)F7	2220	0.000570148	1.535763856 Hartree
110	RY(3)F7	2221	0.000281570	1.347066836 Hartree
111	RY(4)F7	2222	0.000273791	2.943437820 Hartree
112	RY(5)F7	2223	0.000113420	1.851540373 Hartree
113	RY(6)F7	2224	0.000059333	2.087584600 Hartree
114	RY(7)F7	2225	0.000050373	1.776309440 Hartree
115	RY(8)F7	2226	0.000037217	1.660741388 Hartree
116	RY(9)F7	2227	0.000016536	1.599499843 Hartree
117	RY(10)F7	2228	0.000007225	2.767750573 Hartree

Quote