WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	F₆S
Symmetry	OH
Basis	6-31G(d)
RB3LYP Energy	-997.106811694 Hartree
Dipole Moment	0.0000 Debye
Server	batch (467515)
CPU time	32.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.5965819	0.08661264921
b	2.5965819	0.08661264921
c	2.5965819	0.08661264921

Molecular Orbitals

Display Range		- / 109
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1G	2	-89.34518 Hartree
2	A1G	2	-24.76767 Hartree
3	EG	2	-24.76766 Hartree
4	EG	2	-24.76766 Hartree
5	T1U	2	-24.76766 Hartree
6	T1U	2	-24.76766 Hartree
7	T1U	2	-24.76766 Hartree
8	A1G	2	-8.33811 Hartree
9	T1U	2	-6.30505 Hartree
10	T1U	2	-6.30505 Hartree
11	T1U	2	-6.30505 Hartree
12	A1G	2	-1.38988 Hartree
13	T1U	2	-1.27460 Hartree
14	T1U	2	-1.27460 Hartree
15	T1U	2	-1.27460 Hartree
16	EG	2	-1.22852 Hartree
17	EG	2	-1.22852 Hartree
18	A1G	2	-0.82144 Hartree
19	T1U	2	-0.66191 Hartree
20	T1U	2	-0.66191 Hartree
21	T1U	2	-0.66191 Hartree
22	T2G	2	-0.54788 Hartree
23	T2G	2	-0.54788 Hartree
24	T2G	2	-0.54788 Hartree
25	EG	2	-0.52112 Hartree
26	EG	2	-0.52112 Hartree
27	T1U	2	-0.46869 Hartree
28	T1U	2	-0.46869 Hartree
29	T1U	2	-0.46869 Hartree
30	T2U	2	-0.46452 Hartree
31	T2U	2	-0.46452 Hartree
32	T2U	2	-0.46452 Hartree
33	T1G	2	-0.42743 Hartree
34	T1G	2	-0.42743 Hartree
35	T1G	2	-0.42743 Hartree
36	A1G	0	-0.08896 Hartree
37	T1U	0	0.09393 Hartree
38	T1U	0	0.09393 Hartree
39	T1U	0	0.09393 Hartree
40	A1G	0	0.27854 Hartree
41	T1U	0	0.32637 Hartree
42	T1U	0	0.32637 Hartree
43	T1U	0	0.32637 Hartree
44	T2G	0	0.48226 Hartree
45	T2G	0	0.48226 Hartree
46	T2G	0	0.48226 Hartree
47	EG	0	0.87336 Hartree
48	EG	0	0.87336 Hartree
49	EG	0	1.05588 Hartree
50	EG	0	1.05588 Hartree
51	T2G	0	1.05646 Hartree
52	T2G	0	1.05646 Hartree
53	T2G	0	1.05646 Hartree
54	T1U	0	1.10761 Hartree
55	T1U	0	1.10761 Hartree
56	T1U	0	1.10761 Hartree
57	A1G	0	1.12179 Hartree
58	T2U	0	1.15037 Hartree
59	T2U	0	1.15037 Hartree
60	T2U	0	1.15037 Hartree
61	T1G	0	1.36720 Hartree
62	T1G	0	1.36720 Hartree
63	T1G	0	1.36720 Hartree
64	EG	0	1.38161 Hartree
65	EG	0	1.38161 Hartree
66	T1U	0	1.47422 Hartree
67	T1U	0	1.47422 Hartree
68	T1U	0	1.47422 Hartree
69	T2U	0	1.64283 Hartree
70	T2U	0	1.64283 Hartree
71	T2U	0	1.64283 Hartree
72	A2U	0	1.67885 Hartree
73	T2G	0	1.78350 Hartree
74	T2G	0	1.78350 Hartree
75	T2G	0	1.78350 Hartree
76	EU	0	1.81324 Hartree
77	EU	0	1.81324 Hartree
78	EG	0	1.89951 Hartree
79	EG	0	1.89951 Hartree
80	A2G	0	1.91639 Hartree
81	T2U	0	1.95861 Hartree
82	T2U	0	1.95861 Hartree
83	T2U	0	1.95861 Hartree
84	T1U	0	1.96485 Hartree
85	T1U	0	1.96485 Hartree
86	T1U	0	1.96485 Hartree
87	T1G	0	2.01294 Hartree
88	T1G	0	2.01294 Hartree
89	T1G	0	2.01294 Hartree
90	T2G	0	2.04276 Hartree
91	T2G	0	2.04276 Hartree
92	T2G	0	2.04276 Hartree
93	T1U	0	2.05138 Hartree
94	T1U	0	2.05138 Hartree
95	T1U	0	2.05138 Hartree
96	A1G	0	2.30081 Hartree
97	A1G	0	2.46963 Hartree
98	T1U	0	2.49423 Hartree
99	T1U	0	2.49423 Hartree
100	T1U	0	2.49423 Hartree
101	EG	0	3.00867 Hartree
102	EG	0	3.00867 Hartree
103	EG	0	3.93690 Hartree
104	EG	0	3.93690 Hartree
105	A1G	0	4.26752 Hartree
106	T1U	0	4.86559 Hartree
107	T1U	0	4.86559 Hartree
108	T1U	0	4.86559 Hartree
109	A1G	0	6.02583 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	S	2.80853
2	F	-0.46809
3	F	-0.46809
4	F	-0.46809
5	F	-0.46809
6	F	-0.46809
7	F	-0.46809

Natural Atomic Orbitals

Display Range		- / 109
Orbital	Description	Occupancy	Energy	Actions
1	S1 Cor(1s)	1.999999617	-88.372023119 Hartree
2	S1 Cor(2s)	1.999985059	-9.310926149 Hartree
3	S1 Val(3s)	1.066927568	-0.618918427 Hartree
4	S1 Ryd(4s)	0.001973363	1.155302625 Hartree
5	S1 Ryd(5s)	0.000000696	4.061799982 Hartree
6	S1 Cor(2p)	1.999983146	-6.304928168 Hartree
7	S1 Val(3p)	0.639844466	-0.221643590 Hartree
8	S1 Ryd(4p)	0.015475342	0.409565676 Hartree
9	S1 Cor(2p)	1.999983146	-6.304928168 Hartree
10	S1 Val(3p)	0.639844466	-0.221643590 Hartree
11	S1 Ryd(4p)	0.015475342	0.409565676 Hartree
12	S1 Cor(2p)	1.999983146	-6.304928168 Hartree
13	S1 Val(3p)	0.639844466	-0.221643590 Hartree
14	S1 Ryd(4p)	0.015475342	0.409565676 Hartree
15	S1 Ryd(3d)	0.026264926	0.667484257 Hartree
16	S1 Ryd(3d)	0.026264926	0.667484257 Hartree
17	S1 Ryd(3d)	0.026264926	0.667484257 Hartree
18	S1 Ryd(3d)	0.038942283	1.013272513 Hartree
19	S1 Ryd(3d)	0.038942283	1.013272513 Hartree
20	F2 Cor(1s)	1.999998899	-24.767623128 Hartree
21	F2 Val(2s)	1.918827586	-1.152520664 Hartree
22	F2 Ryd(3s)	0.000485919	2.901010751 Hartree
23	F2 Ryd(4s)	0.000276802	2.989504827 Hartree
24	F2 Val(2p)	1.960349100	-0.469567811 Hartree
25	F2 Ryd(3p)	0.000389028	1.340998993 Hartree
26	F2 Val(2p)	1.960349100	-0.469567811 Hartree
27	F2 Ryd(3p)	0.000389028	1.340998993 Hartree
28	F2 Val(2p)	1.617406843	-0.491496968 Hartree
29	F2 Ryd(3p)	0.000206756	1.917515067 Hartree
30	F2 Ryd(3d)	0.000071945	1.773783705 Hartree
31	F2 Ryd(3d)	0.002596965	1.859532977 Hartree
32	F2 Ryd(3d)	0.002596965	1.859532977 Hartree
33	F2 Ryd(3d)	0.000075247	1.826761747 Hartree
34	F2 Ryd(3d)	0.004067400	2.289580762 Hartree
35	F3 Cor(1s)	1.999998899	-24.767623128 Hartree
36	F3 Val(2s)	1.918827586	-1.152520664 Hartree
37	F3 Ryd(3s)	0.000485919	2.901010751 Hartree
38	F3 Ryd(4s)	0.000276802	2.989504827 Hartree
39	F3 Val(2p)	1.960349100	-0.469567811 Hartree
40	F3 Ryd(3p)	0.000389028	1.340998993 Hartree
41	F3 Val(2p)	1.617406843	-0.491496968 Hartree
42	F3 Ryd(3p)	0.000206756	1.917515067 Hartree
43	F3 Val(2p)	1.960349100	-0.469567811 Hartree
44	F3 Ryd(3p)	0.000389028	1.340998993 Hartree
45	F3 Ryd(3d)	0.002596965	1.859532977 Hartree
46	F3 Ryd(3d)	0.000071945	1.773783705 Hartree
47	F3 Ryd(3d)	0.002596965	1.859532977 Hartree
48	F3 Ryd(3d)	0.003069362	2.173876008 Hartree
49	F3 Ryd(3d)	0.001073285	1.942466501 Hartree
50	F4 Cor(1s)	1.999998899	-24.767623128 Hartree
51	F4 Val(2s)	1.918827586	-1.152520664 Hartree
52	F4 Ryd(3s)	0.000485919	2.901010751 Hartree
53	F4 Ryd(4s)	0.000276802	2.989504827 Hartree
54	F4 Val(2p)	1.617406843	-0.491496968 Hartree
55	F4 Ryd(3p)	0.000206756	1.917515067 Hartree
56	F4 Val(2p)	1.960349100	-0.469567811 Hartree
57	F4 Ryd(3p)	0.000389028	1.340998993 Hartree
58	F4 Val(2p)	1.960349100	-0.469567811 Hartree
59	F4 Ryd(3p)	0.000389028	1.340998993 Hartree
60	F4 Ryd(3d)	0.002596965	1.859532977 Hartree
61	F4 Ryd(3d)	0.002596965	1.859532977 Hartree
62	F4 Ryd(3d)	0.000071945	1.773783705 Hartree
63	F4 Ryd(3d)	0.003069362	2.173876008 Hartree
64	F4 Ryd(3d)	0.001073285	1.942466501 Hartree
65	F5 Cor(1s)	1.999998899	-24.767623128 Hartree
66	F5 Val(2s)	1.918827586	-1.152520664 Hartree
67	F5 Ryd(3s)	0.000485919	2.901010751 Hartree
68	F5 Ryd(4s)	0.000276802	2.989504827 Hartree
69	F5 Val(2p)	1.960349100	-0.469567811 Hartree
70	F5 Ryd(3p)	0.000389028	1.340998993 Hartree
71	F5 Val(2p)	1.960349100	-0.469567811 Hartree
72	F5 Ryd(3p)	0.000389028	1.340998993 Hartree
73	F5 Val(2p)	1.617406843	-0.491496968 Hartree
74	F5 Ryd(3p)	0.000206756	1.917515067 Hartree
75	F5 Ryd(3d)	0.000071945	1.773783705 Hartree
76	F5 Ryd(3d)	0.002596965	1.859532977 Hartree
77	F5 Ryd(3d)	0.002596965	1.859532977 Hartree
78	F5 Ryd(3d)	0.000075247	1.826761747 Hartree
79	F5 Ryd(3d)	0.004067400	2.289580762 Hartree
80	F6 Cor(1s)	1.999998899	-24.767623128 Hartree
81	F6 Val(2s)	1.918827586	-1.152520664 Hartree
82	F6 Ryd(3s)	0.000485919	2.901010751 Hartree
83	F6 Ryd(4s)	0.000276802	2.989504827 Hartree
84	F6 Val(2p)	1.617406843	-0.491496968 Hartree
85	F6 Ryd(3p)	0.000206756	1.917515067 Hartree
86	F6 Val(2p)	1.960349100	-0.469567811 Hartree
87	F6 Ryd(3p)	0.000389028	1.340998993 Hartree
88	F6 Val(2p)	1.960349100	-0.469567811 Hartree
89	F6 Ryd(3p)	0.000389028	1.340998993 Hartree
90	F6 Ryd(3d)	0.002596965	1.859532977 Hartree
91	F6 Ryd(3d)	0.002596965	1.859532977 Hartree
92	F6 Ryd(3d)	0.000071945	1.773783705 Hartree
93	F6 Ryd(3d)	0.003069362	2.173876008 Hartree
94	F6 Ryd(3d)	0.001073285	1.942466501 Hartree
95	F7 Cor(1s)	1.999998899	-24.767623128 Hartree
96	F7 Val(2s)	1.918827586	-1.152520664 Hartree
97	F7 Ryd(3s)	0.000485919	2.901010751 Hartree
98	F7 Ryd(4s)	0.000276802	2.989504827 Hartree
99	F7 Val(2p)	1.960349100	-0.469567811 Hartree
100	F7 Ryd(3p)	0.000389028	1.340998993 Hartree
101	F7 Val(2p)	1.617406843	-0.491496968 Hartree
102	F7 Ryd(3p)	0.000206756	1.917515067 Hartree
103	F7 Val(2p)	1.960349100	-0.469567811 Hartree
104	F7 Ryd(3p)	0.000389028	1.340998993 Hartree
105	F7 Ryd(3d)	0.002596965	1.859532977 Hartree
106	F7 Ryd(3d)	0.000071945	1.773783705 Hartree
107	F7 Ryd(3d)	0.002596965	1.859532977 Hartree
108	F7 Ryd(3d)	0.003069362	2.173876008 Hartree
109	F7 Ryd(3d)	0.001073285	1.942466501 Hartree

Natural Hybrid Orbitals

Display Range		- / 109
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)S1 s(100.00%)	1.999999617	-88.372023119 Hartree
2	CR(2)S1 s(100.00%)	1.999985059	-9.310926149 Hartree
3	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999983146	-6.304928168 Hartree
4	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999983146	-6.304928168 Hartree
5	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999983146	-6.304928168 Hartree
6	CR(1)F2 s(100.00%)	1.999998899	-24.767623128 Hartree
7	CR(1)F3 s(100.00%)	1.999998899	-24.767623128 Hartree
8	CR(1)F4 s(100.00%)	1.999998899	-24.767623128 Hartree
9	CR(1)F5 s(100.00%)	1.999998899	-24.767623128 Hartree
10	CR(1)F6 s(100.00%)	1.999998899	-24.767623128 Hartree
11	CR(1)F7 s(100.00%)	1.999998899	-24.767623128 Hartree
12	LP(1)F2 s(84.14%)p0.19(15.86%)d0.00(0.00%)	1.988438289	-1.025703957 Hartree
13	LP(2)F2 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.962804727	-0.471195784 Hartree
14	LP(3)F2 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.962804727	-0.471195784 Hartree
15	LP(1)F3 s(84.14%)p0.19(15.86%)d0.00(0.00%)	1.988438289	-1.025703957 Hartree
16	LP(2)F3 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.962804727	-0.471195784 Hartree
17	LP(3)F3 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.962804727	-0.471195784 Hartree
18	LP(4)F3 s(15.84%)p5.30(83.91%)d0.02(0.25%)	1.551852953	-0.621492260 Hartree
19	LP(1)F4 s(84.14%)p0.19(15.86%)d0.00(0.00%)	1.988438289	-1.025703957 Hartree
20	LP(2)F4 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.962804727	-0.471195784 Hartree
21	LP(3)F4 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.962804727	-0.471195784 Hartree
22	LP(1)F5 s(84.14%)p0.19(15.86%)d0.00(0.00%)	1.988438289	-1.025703957 Hartree
23	LP(2)F5 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.962804727	-0.471195784 Hartree
24	LP(3)F5 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.962804727	-0.471195784 Hartree
25	LP(4)F5 s(15.84%)p5.30(83.91%)d0.02(0.25%)	1.551852953	-0.621492260 Hartree
26	LP(1)F6 s(84.14%)p0.19(15.86%)d0.00(0.00%)	1.988438289	-1.025703957 Hartree
27	LP(2)F6 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.962804727	-0.471195784 Hartree
28	LP(3)F6 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.962804727	-0.471195784 Hartree
29	LP(1)F7 s(84.14%)p0.19(15.86%)d0.00(0.00%)	1.988438289	-1.025703957 Hartree
30	LP(2)F7 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.962804727	-0.471195784 Hartree
31	LP(3)F7 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.962804727	-0.471195784 Hartree
32	BD(1)S1(F2) 1s(13.84%)p5.87(81.20%)d0.36(4.96%)	0.667845759	-0.213621328 Hartree
33	BD(1)F2(S1) 2s(15.84%)p5.30(83.91%)d0.02(0.25%)	1.551817642	-0.621053219 Hartree
34	BD(1)S1(F4) 1s(34.68%)p1.73(59.84%)d0.16(5.48%)	0.754083666	-0.290662711 Hartree
35	BD(1)F4(S1) 4s(15.84%)p5.30(83.91%)d0.02(0.25%)	1.551817642	-0.621053219 Hartree
36	BD(1)S1(F6) 1s(34.68%)p1.73(59.84%)d0.16(5.48%)	0.754083666	-0.290662711 Hartree
37	BD(1)F6(S1) 6s(15.84%)p5.30(83.91%)d0.02(0.25%)	1.551817642	-0.621053219 Hartree
38	BD(1)S1(F7) 1s(13.84%)p5.87(81.20%)d0.36(4.96%)	0.667845759	-0.213621328 Hartree
39	BD(1)F7(S1) 7s(15.84%)p5.30(83.91%)d0.02(0.25%)	1.551817642	-0.621053219 Hartree
40	RY(1)S1 s(2.95%)p4.63(13.64%)d28.28(83.41%)	0.148400753	0.799374815 Hartree
41	RY(2)S1 s(0.00%)p1.00(6.54%)d14.30(93.46%)	0.069273966	0.941241776 Hartree
42	RY(3)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.026264926	0.667484257 Hartree
43	RY(4)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.026264926	0.667484257 Hartree
44	RY(5)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.026264926	0.667484257 Hartree
45	RY(6)S1 s(0.00%)p1.00(100.00%)	0.017030822	0.407349903 Hartree
46	RY(7)S1 s(0.00%)p1.00(98.37%)d0.02(1.63%)	0.016120535	0.418868477 Hartree
47	RY(8)S1 s(0.02%)p99.99(99.37%)d25.61(0.61%)	0.016071541	0.412574148 Hartree
48	RY(9)S1 s(99.99%)p0.00(0.00%)d0.00(0.00%)	0.001988455	1.155858249 Hartree
49	RY(10)S1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000696	4.061796170 Hartree
50	RY(1)F2 s(78.36%)p0.27(21.47%)d0.00(0.17%)	0.000561443	3.055580025 Hartree
51	RY(2)F2 s(0.00%)p1.00(75.67%)d0.32(24.33%)	0.000501613	1.552752834 Hartree
52	RY(3)F2 s(0.00%)p1.00(75.67%)d0.32(24.33%)	0.000501613	1.552752834 Hartree
53	RY(4)F2 s(70.27%)p0.19(13.02%)d0.24(16.71%)	0.000432185	2.786850614 Hartree
54	RY(5)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000075247	1.826761747 Hartree
55	RY(6)F2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000071945	1.773783705 Hartree
56	RY(7)F2 s(0.00%)p1.00(24.45%)d3.09(75.55%)	0.000028752	1.649407109 Hartree
57	RY(8)F2 s(0.00%)p1.00(24.45%)d3.09(75.55%)	0.000028752	1.649407109 Hartree
58	RY(9)F2 s(10.70%)p2.64(28.22%)d5.71(61.07%)	0.000016250	1.634543393 Hartree
59	RY(10)F2 s(40.69%)p0.92(37.51%)d0.54(21.80%)	0.000005496	2.623376919 Hartree
60	RY(1)F3 s(80.14%)p0.24(19.38%)d0.01(0.48%)	0.000527694	3.097250299 Hartree
61	RY(2)F3 s(0.00%)p1.00(75.67%)d0.32(24.33%)	0.000501613	1.552752834 Hartree
62	RY(3)F3 s(0.00%)p1.00(75.67%)d0.32(24.33%)	0.000501613	1.552752834 Hartree
63	RY(4)F3 s(68.42%)p0.22(15.21%)d0.24(16.37%)	0.000430673	2.742722978 Hartree
64	RY(5)F3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000075247	1.826761747 Hartree
65	RY(6)F3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000071945	1.773783705 Hartree
66	RY(7)F3 s(0.00%)p1.00(24.45%)d3.09(75.55%)	0.000028752	1.649407109 Hartree
67	RY(8)F3 s(0.00%)p1.00(24.45%)d3.09(75.55%)	0.000028752	1.649407109 Hartree
68	RY(9)F3 s(10.83%)p2.60(28.17%)d5.63(61.00%)	0.000016204	1.634948365 Hartree
69	RY(10)F3 s(40.63%)p0.92(37.48%)d0.54(21.89%)	0.000005492	2.625868351 Hartree
70	RY(1)F4 s(78.36%)p0.27(21.47%)d0.00(0.17%)	0.000561443	3.055580024 Hartree
71	RY(2)F4 s(0.00%)p1.00(75.67%)d0.32(24.33%)	0.000501613	1.552752834 Hartree
72	RY(3)F4 s(0.00%)p1.00(75.67%)d0.32(24.33%)	0.000501613	1.552752834 Hartree
73	RY(4)F4 s(70.27%)p0.19(13.02%)d0.24(16.71%)	0.000432185	2.786850614 Hartree
74	RY(5)F4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000075247	1.826761747 Hartree
75	RY(6)F4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000071945	1.773783705 Hartree
76	RY(7)F4 s(0.00%)p1.00(24.45%)d3.09(75.55%)	0.000028752	1.649407109 Hartree
77	RY(8)F4 s(0.00%)p1.00(24.45%)d3.09(75.55%)	0.000028752	1.649407109 Hartree
78	RY(9)F4 s(10.70%)p2.64(28.22%)d5.71(61.07%)	0.000016250	1.634543393 Hartree
79	RY(10)F4 s(40.69%)p0.92(37.51%)d0.54(21.80%)	0.000005496	2.623376919 Hartree
80	RY(1)F5 s(80.14%)p0.24(19.38%)d0.01(0.48%)	0.000527694	3.097250299 Hartree
81	RY(2)F5 s(0.00%)p1.00(75.67%)d0.32(24.33%)	0.000501613	1.552752834 Hartree
82	RY(3)F5 s(0.00%)p1.00(75.67%)d0.32(24.33%)	0.000501613	1.552752834 Hartree
83	RY(4)F5 s(68.42%)p0.22(15.21%)d0.24(16.37%)	0.000430673	2.742722978 Hartree
84	RY(5)F5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000075247	1.826761747 Hartree
85	RY(6)F5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000071945	1.773783705 Hartree
86	RY(7)F5 s(0.00%)p1.00(24.45%)d3.09(75.55%)	0.000028752	1.649407109 Hartree
87	RY(8)F5 s(0.00%)p1.00(24.45%)d3.09(75.55%)	0.000028752	1.649407109 Hartree
88	RY(9)F5 s(10.83%)p2.60(28.17%)d5.63(61.00%)	0.000016204	1.634948365 Hartree
89	RY(10)F5 s(40.63%)p0.92(37.48%)d0.54(21.89%)	0.000005492	2.625868351 Hartree
90	RY(1)F6 s(78.36%)p0.27(21.47%)d0.00(0.17%)	0.000561443	3.055580024 Hartree
91	RY(2)F6 s(0.00%)p1.00(75.67%)d0.32(24.33%)	0.000501613	1.552752834 Hartree
92	RY(3)F6 s(0.00%)p1.00(75.67%)d0.32(24.33%)	0.000501613	1.552752834 Hartree
93	RY(4)F6 s(70.27%)p0.19(13.02%)d0.24(16.71%)	0.000432185	2.786850614 Hartree
94	RY(5)F6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000075247	1.826761747 Hartree
95	RY(6)F6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000071945	1.773783705 Hartree
96	RY(7)F6 s(0.00%)p1.00(24.45%)d3.09(75.55%)	0.000028752	1.649407109 Hartree
97	RY(8)F6 s(0.00%)p1.00(24.45%)d3.09(75.55%)	0.000028752	1.649407109 Hartree
98	RY(9)F6 s(10.70%)p2.64(28.22%)d5.71(61.07%)	0.000016250	1.634543394 Hartree
99	RY(10)F6 s(40.69%)p0.92(37.51%)d0.54(21.80%)	0.000005496	2.623376918 Hartree
100	RY(1)F7 s(78.36%)p0.27(21.47%)d0.00(0.17%)	0.000561443	3.055580025 Hartree
101	RY(2)F7 s(0.00%)p1.00(75.67%)d0.32(24.33%)	0.000501613	1.552752834 Hartree
102	RY(3)F7 s(0.00%)p1.00(75.67%)d0.32(24.33%)	0.000501613	1.552752834 Hartree
103	RY(4)F7 s(70.27%)p0.19(13.02%)d0.24(16.71%)	0.000432185	2.786850614 Hartree
104	RY(5)F7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000075247	1.826761747 Hartree
105	RY(6)F7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000071945	1.773783705 Hartree
106	RY(7)F7 s(0.00%)p1.00(24.45%)d3.09(75.55%)	0.000028752	1.649407109 Hartree
107	RY(8)F7 s(0.00%)p1.00(24.45%)d3.09(75.55%)	0.000028752	1.649407109 Hartree
108	RY(9)F7 s(10.70%)p2.64(28.22%)d5.71(61.07%)	0.000016250	1.634543393 Hartree
109	RY(10)F7 s(40.69%)p0.92(37.51%)d0.54(21.80%)	0.000005496	2.623376919 Hartree

Natural Bond Orbitals

Display Range		- / 109
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)S1	1	1.999999617	-88.372023119 Hartree
2	CR(2)S1	2	1.999985059	-9.310926149 Hartree
3	CR(3)S1	3	1.999983146	-6.304928168 Hartree
4	CR(4)S1	4	1.999983146	-6.304928168 Hartree
5	CR(5)S1	5	1.999983146	-6.304928168 Hartree
6	CR(1)F2	6	1.999998899	-24.767623128 Hartree
7	CR(1)F3	7	1.999998899	-24.767623128 Hartree
8	CR(1)F4	8	1.999998899	-24.767623128 Hartree
9	CR(1)F5	9	1.999998899	-24.767623128 Hartree
10	CR(1)F6	10	1.999998899	-24.767623128 Hartree
11	CR(1)F7	11	1.999998899	-24.767623128 Hartree
12	LP(1)F2	12	1.988438289	-1.025703957 Hartree
13	LP(2)F2	13	1.962804727	-0.471195784 Hartree
14	LP(3)F2	14	1.962804727	-0.471195784 Hartree
15	LP(1)F3	15	1.988438289	-1.025703957 Hartree
16	LP(2)F3	16	1.962804727	-0.471195784 Hartree
17	LP(3)F3	17	1.962804727	-0.471195784 Hartree
18	LP(4)F3	18	1.551852953	-0.621492260 Hartree
19	LP(1)F4	19	1.988438289	-1.025703957 Hartree
20	LP(2)F4	20	1.962804727	-0.471195784 Hartree
21	LP(3)F4	21	1.962804727	-0.471195784 Hartree
22	LP(1)F5	22	1.988438289	-1.025703957 Hartree
23	LP(2)F5	23	1.962804727	-0.471195784 Hartree
24	LP(3)F5	24	1.962804727	-0.471195784 Hartree
25	LP(4)F5	25	1.551852953	-0.621492260 Hartree
26	LP(1)F6	26	1.988438289	-1.025703957 Hartree
27	LP(2)F6	27	1.962804727	-0.471195784 Hartree
28	LP(3)F6	28	1.962804727	-0.471195784 Hartree
29	LP(1)F7	29	1.988438289	-1.025703957 Hartree
30	LP(2)F7	30	1.962804727	-0.471195784 Hartree
31	LP(3)F7	31	1.962804727	-0.471195784 Hartree
32	BD(1)S1-F2	32, 33	1.953661874	-0.862215609 Hartree
33	BD(1)S1-F4	34, 35	1.954866781	-0.873790033 Hartree
34	BD(1)S1-F6	36, 37	1.954866781	-0.873790033 Hartree
35	BD(1)S1-F7	38, 39	1.953661874	-0.862215609 Hartree
36	BD*(1)S1-F2		0.266001526	0.027541063 Hartree
37	BD*(1)S1-F4		0.351034526	-0.037925897 Hartree
38	BD*(1)S1-F6		0.351034526	-0.037925897 Hartree
39	BD*(1)S1-F7		0.266001526	0.027541063 Hartree
40	RY(1)S1	40	0.148400753	0.799374815 Hartree
41	RY(2)S1	41	0.069273966	0.941241776 Hartree
42	RY(3)S1	42	0.026264926	0.667484257 Hartree
43	RY(4)S1	43	0.026264926	0.667484257 Hartree
44	RY(5)S1	44	0.026264926	0.667484257 Hartree
45	RY(6)S1	45	0.017030822	0.407349903 Hartree
46	RY(7)S1	46	0.016120535	0.418868477 Hartree
47	RY(8)S1	47	0.016071541	0.412574148 Hartree
48	RY(9)S1	48	0.001988455	1.155858249 Hartree
49	RY(10)S1	49	0.000000696	4.061796170 Hartree
50	RY(1)F2	50	0.000561443	3.055580025 Hartree
51	RY(2)F2	51	0.000501613	1.552752834 Hartree
52	RY(3)F2	52	0.000501613	1.552752834 Hartree
53	RY(4)F2	53	0.000432185	2.786850614 Hartree
54	RY(5)F2	54	0.000075247	1.826761747 Hartree
55	RY(6)F2	55	0.000071945	1.773783705 Hartree
56	RY(7)F2	56	0.000028752	1.649407109 Hartree
57	RY(8)F2	57	0.000028752	1.649407109 Hartree
58	RY(9)F2	58	0.000016250	1.634543393 Hartree
59	RY(10)F2	59	0.000005496	2.623376919 Hartree
60	RY(1)F3	60	0.000527694	3.097250299 Hartree
61	RY(2)F3	61	0.000501613	1.552752834 Hartree
62	RY(3)F3	62	0.000501613	1.552752834 Hartree
63	RY(4)F3	63	0.000430673	2.742722978 Hartree
64	RY(5)F3	64	0.000075247	1.826761747 Hartree
65	RY(6)F3	65	0.000071945	1.773783705 Hartree
66	RY(7)F3	66	0.000028752	1.649407109 Hartree
67	RY(8)F3	67	0.000028752	1.649407109 Hartree
68	RY(9)F3	68	0.000016204	1.634948365 Hartree
69	RY(10)F3	69	0.000005492	2.625868351 Hartree
70	RY(1)F4	70	0.000561443	3.055580024 Hartree
71	RY(2)F4	71	0.000501613	1.552752834 Hartree
72	RY(3)F4	72	0.000501613	1.552752834 Hartree
73	RY(4)F4	73	0.000432185	2.786850614 Hartree
74	RY(5)F4	74	0.000075247	1.826761747 Hartree
75	RY(6)F4	75	0.000071945	1.773783705 Hartree
76	RY(7)F4	76	0.000028752	1.649407109 Hartree
77	RY(8)F4	77	0.000028752	1.649407109 Hartree
78	RY(9)F4	78	0.000016250	1.634543393 Hartree
79	RY(10)F4	79	0.000005496	2.623376919 Hartree
80	RY(1)F5	80	0.000527694	3.097250299 Hartree
81	RY(2)F5	81	0.000501613	1.552752834 Hartree
82	RY(3)F5	82	0.000501613	1.552752834 Hartree
83	RY(4)F5	83	0.000430673	2.742722978 Hartree
84	RY(5)F5	84	0.000075247	1.826761747 Hartree
85	RY(6)F5	85	0.000071945	1.773783705 Hartree
86	RY(7)F5	86	0.000028752	1.649407109 Hartree
87	RY(8)F5	87	0.000028752	1.649407109 Hartree
88	RY(9)F5	88	0.000016204	1.634948365 Hartree
89	RY(10)F5	89	0.000005492	2.625868351 Hartree
90	RY(1)F6	90	0.000561443	3.055580024 Hartree
91	RY(2)F6	91	0.000501613	1.552752834 Hartree
92	RY(3)F6	92	0.000501613	1.552752834 Hartree
93	RY(4)F6	93	0.000432185	2.786850614 Hartree
94	RY(5)F6	94	0.000075247	1.826761747 Hartree
95	RY(6)F6	95	0.000071945	1.773783705 Hartree
96	RY(7)F6	96	0.000028752	1.649407109 Hartree
97	RY(8)F6	97	0.000028752	1.649407109 Hartree
98	RY(9)F6	98	0.000016250	1.634543394 Hartree
99	RY(10)F6	99	0.000005496	2.623376918 Hartree
100	RY(1)F7	100	0.000561443	3.055580025 Hartree
101	RY(2)F7	101	0.000501613	1.552752834 Hartree
102	RY(3)F7	102	0.000501613	1.552752834 Hartree
103	RY(4)F7	103	0.000432185	2.786850614 Hartree
104	RY(5)F7	104	0.000075247	1.826761747 Hartree
105	RY(6)F7	105	0.000071945	1.773783705 Hartree
106	RY(7)F7	106	0.000028752	1.649407109 Hartree
107	RY(8)F7	107	0.000028752	1.649407109 Hartree
108	RY(9)F7	108	0.000016250	1.634543393 Hartree
109	RY(10)F7	109	0.000005496	2.623376919 Hartree

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ON A CLEAR DISK YOU CAN SEEK FOREVER.

WebMO Job Summary

456326: SF6, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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