WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₅H₁₂ClO₂S(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-1206.25694117 Hartree
Dipole Moment	1.5614 Debye
Server	batch (390283)
CPU time	68.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.1337173	0.07117314806
b	0.5010036	0.01671168125
c	0.4693408	0.01565552393

Partial Charges

Atom	Symbol	Charge
1	C	-0.464657
2	C	0.065635
3	C	-0.302893
4	C	-0.307078
5	C	-0.448924
6	H	0.183388
7	H	0.176543
8	H	0.171719
9	H	0.128166
10	H	0.171178
11	H	0.205284
12	H	0.188199
13	O	-0.631149
14	H	0.467097
15	S	0.930881
16	O	-0.350159
17	Cl	0.018024
18	H	0.205016
19	H	0.184813
20	H	0.198956
21	H	0.209961

Molecular Orbitals

Display Range		- / 167
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.75619 Hartree
2	-	2	-89.28622 Hartree
3	-	2	-19.43415 Hartree
4	-	2	-19.41506 Hartree
5	-	2	-10.43810 Hartree
6	-	2	-10.35104 Hartree
7	-	2	-10.34071 Hartree
8	-	2	-10.33872 Hartree
9	-	2	-10.30045 Hartree
10	-	2	-9.67496 Hartree
11	-	2	-8.32932 Hartree
12	-	2	-7.43888 Hartree
13	-	2	-7.42904 Hartree
14	-	2	-7.42808 Hartree
15	-	2	-6.29319 Hartree
16	-	2	-6.29239 Hartree
17	-	2	-6.28652 Hartree
18	-	2	-1.31765 Hartree
19	-	2	-1.26659 Hartree
20	-	2	-1.06810 Hartree
21	-	2	-0.97457 Hartree
22	-	2	-0.91740 Hartree
23	-	2	-0.88010 Hartree
24	-	2	-0.83606 Hartree
25	-	2	-0.78899 Hartree
26	-	2	-0.74024 Hartree
27	-	2	-0.73208 Hartree
28	-	2	-0.71385 Hartree
29	-	2	-0.68853 Hartree
30	-	2	-0.65987 Hartree
31	-	2	-0.62632 Hartree
32	-	2	-0.61886 Hartree
33	-	2	-0.59621 Hartree
34	-	2	-0.56886 Hartree
35	-	2	-0.55900 Hartree
36	-	2	-0.54958 Hartree
37	-	2	-0.54318 Hartree
38	-	2	-0.53162 Hartree
39	-	2	-0.52893 Hartree
40	-	2	-0.52357 Hartree
41	-	2	-0.51706 Hartree
42	-	2	-0.50417 Hartree
43	-	2	-0.48679 Hartree
44	-	2	-0.47737 Hartree
45	-	2	-0.47566 Hartree
46	-	0	-0.31387 Hartree
47	-	0	-0.26398 Hartree
48	-	0	-0.17496 Hartree
49	-	0	-0.12551 Hartree
50	-	0	-0.07294 Hartree
51	-	0	-0.04556 Hartree
52	-	0	-0.02919 Hartree
53	-	0	-0.02327 Hartree
54	-	0	0.00168 Hartree
55	-	0	0.01809 Hartree
56	-	0	0.02533 Hartree
57	-	0	0.03593 Hartree
58	-	0	0.03971 Hartree
59	-	0	0.05525 Hartree
60	-	0	0.06380 Hartree
61	-	0	0.07033 Hartree
62	-	0	0.07214 Hartree
63	-	0	0.09362 Hartree
64	-	0	0.09608 Hartree
65	-	0	0.11427 Hartree
66	-	0	0.12130 Hartree
67	-	0	0.12512 Hartree
68	-	0	0.19622 Hartree
69	-	0	0.21629 Hartree
70	-	0	0.24629 Hartree
71	-	0	0.26988 Hartree
72	-	0	0.28882 Hartree
73	-	0	0.31911 Hartree
74	-	0	0.34846 Hartree
75	-	0	0.35395 Hartree
76	-	0	0.38540 Hartree
77	-	0	0.40076 Hartree
78	-	0	0.40542 Hartree
79	-	0	0.41363 Hartree
80	-	0	0.41717 Hartree
81	-	0	0.44199 Hartree
82	-	0	0.45342 Hartree
83	-	0	0.46109 Hartree
84	-	0	0.49030 Hartree
85	-	0	0.49856 Hartree
86	-	0	0.52130 Hartree
87	-	0	0.53270 Hartree
88	-	0	0.56610 Hartree
89	-	0	0.58716 Hartree
90	-	0	0.61201 Hartree
91	-	0	0.62082 Hartree
92	-	0	0.65166 Hartree
93	-	0	0.65726 Hartree
94	-	0	0.66108 Hartree
95	-	0	0.68635 Hartree
96	-	0	0.69153 Hartree
97	-	0	0.71810 Hartree
98	-	0	0.73300 Hartree
99	-	0	0.74076 Hartree
100	-	0	0.74869 Hartree
101	-	0	0.75910 Hartree
102	-	0	0.76895 Hartree
103	-	0	0.77604 Hartree
104	-	0	0.78937 Hartree
105	-	0	0.79361 Hartree
106	-	0	0.79582 Hartree
107	-	0	0.81015 Hartree
108	-	0	0.82617 Hartree
109	-	0	0.85368 Hartree
110	-	0	0.85981 Hartree
111	-	0	0.87219 Hartree
112	-	0	0.89486 Hartree
113	-	0	0.90320 Hartree
114	-	0	0.95094 Hartree
115	-	0	1.00051 Hartree
116	-	0	1.04779 Hartree
117	-	0	1.08241 Hartree
118	-	0	1.11127 Hartree
119	-	0	1.21200 Hartree
120	-	0	1.23051 Hartree
121	-	0	1.27226 Hartree
122	-	0	1.28567 Hartree
123	-	0	1.36590 Hartree
124	-	0	1.38754 Hartree
125	-	0	1.42587 Hartree
126	-	0	1.51619 Hartree
127	-	0	1.54712 Hartree
128	-	0	1.56725 Hartree
129	-	0	1.59732 Hartree
130	-	0	1.62247 Hartree
131	-	0	1.67426 Hartree
132	-	0	1.67867 Hartree
133	-	0	1.69881 Hartree
134	-	0	1.75184 Hartree
135	-	0	1.75447 Hartree
136	-	0	1.78873 Hartree
137	-	0	1.81533 Hartree
138	-	0	1.82314 Hartree
139	-	0	1.84010 Hartree
140	-	0	1.85974 Hartree
141	-	0	1.87182 Hartree
142	-	0	1.89752 Hartree
143	-	0	2.00576 Hartree
144	-	0	2.02802 Hartree
145	-	0	2.05698 Hartree
146	-	0	2.08623 Hartree
147	-	0	2.16364 Hartree
148	-	0	2.17952 Hartree
149	-	0	2.20730 Hartree
150	-	0	2.24197 Hartree
151	-	0	2.27263 Hartree
152	-	0	2.33189 Hartree
153	-	0	2.35447 Hartree
154	-	0	2.42730 Hartree
155	-	0	2.55484 Hartree
156	-	0	2.56395 Hartree
157	-	0	2.59764 Hartree
158	-	0	2.68198 Hartree
159	-	0	3.49470 Hartree
160	-	0	3.62107 Hartree
161	-	0	3.68316 Hartree
162	-	0	3.98931 Hartree
163	-	0	4.03295 Hartree
164	-	0	4.08558 Hartree
165	-	0	4.17506 Hartree
166	-	0	4.27671 Hartree
167	-	0	4.39868 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.72181
2	C	0.09017
3	C	-0.50881
4	C	-0.47143
5	C	-0.68184
6	H	0.25831
7	H	0.24658
8	H	0.24342
9	H	0.20411
10	H	0.24858
11	H	0.28512
12	H	0.26272
13	O	-0.70637
14	H	0.54486
15	S	1.41679
16	O	-0.69479
17	Cl	-0.07161
18	H	0.25661
19	H	0.25613
20	H	0.26353
21	H	0.27974

Natural Atomic Orbitals

Display Range		- / 167
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994341	-10.338679828 Hartree
2	C1 Val(2s)	1.115419064	-0.351929531 Hartree
3	C1 Ryd(3s)	0.000521357	1.118129895 Hartree
4	C1 Ryd(4s)	0.000029220	4.106601315 Hartree
5	C1 Val(2p)	1.234802717	-0.242062901 Hartree
6	C1 Ryd(3p)	0.002383235	0.532757118 Hartree
7	C1 Val(2p)	1.084724767	-0.224212553 Hartree
8	C1 Ryd(3p)	0.001937317	0.409179603 Hartree
9	C1 Val(2p)	1.275437303	-0.246983093 Hartree
10	C1 Ryd(3p)	0.002303147	0.522558673 Hartree
11	C1 Ryd(3d)	0.000577660	1.870121646 Hartree
12	C1 Ryd(3d)	0.000866196	1.819306759 Hartree
13	C1 Ryd(3d)	0.000775662	1.900261609 Hartree
14	C1 Ryd(3d)	0.000962787	1.944128400 Hartree
15	C1 Ryd(3d)	0.001077028	1.918665924 Hartree
16	C2 Cor(1s)	1.999993495	-10.438049535 Hartree
17	C2 Val(2s)	1.010033061	-0.367370789 Hartree
18	C2 Ryd(3s)	0.001461137	1.201273091 Hartree
19	C2 Ryd(4s)	0.000062093	4.164737153 Hartree
20	C2 Val(2p)	0.936872255	-0.245575047 Hartree
21	C2 Ryd(3p)	0.003362767	0.534850813 Hartree
22	C2 Val(2p)	0.965626827	-0.255126996 Hartree
23	C2 Ryd(3p)	0.001829511	0.579997374 Hartree
24	C2 Val(2p)	0.982291144	-0.264447780 Hartree
25	C2 Ryd(3p)	0.002587679	0.638674273 Hartree
26	C2 Ryd(3d)	0.001200694	1.921774621 Hartree
27	C2 Ryd(3d)	0.001032098	1.898624506 Hartree
28	C2 Ryd(3d)	0.001648585	1.930054633 Hartree
29	C2 Ryd(3d)	0.000801048	2.023960068 Hartree
30	C2 Ryd(3d)	0.001029307	1.929918069 Hartree
31	C3 Cor(1s)	1.999994271	-10.350997417 Hartree
32	C3 Val(2s)	1.050853725	-0.334194244 Hartree
33	C3 Ryd(3s)	0.001099409	1.240691679 Hartree
34	C3 Ryd(4s)	0.000043739	4.148521103 Hartree
35	C3 Val(2p)	1.042961246	-0.223882262 Hartree
36	C3 Ryd(3p)	0.002364016	0.575041707 Hartree
37	C3 Val(2p)	1.142106804	-0.229338407 Hartree
38	C3 Ryd(3p)	0.002008780	0.539630777 Hartree
39	C3 Val(2p)	1.260319741	-0.251930838 Hartree
40	C3 Ryd(3p)	0.002866764	0.701637801 Hartree
41	C3 Ryd(3d)	0.000504693	1.899562538 Hartree
42	C3 Ryd(3d)	0.000560699	1.863727645 Hartree
43	C3 Ryd(3d)	0.001349714	1.924359792 Hartree
44	C3 Ryd(3d)	0.000896527	2.018196442 Hartree
45	C3 Ryd(3d)	0.000884521	1.918851644 Hartree
46	C4 Cor(1s)	1.999994357	-10.340671535 Hartree
47	C4 Val(2s)	1.045333100	-0.318410275 Hartree
48	C4 Ryd(3s)	0.000719060	1.228495961 Hartree
49	C4 Ryd(4s)	0.000037708	4.167493377 Hartree
50	C4 Val(2p)	1.102115985	-0.213302992 Hartree
51	C4 Ryd(3p)	0.002188234	0.576854883 Hartree
52	C4 Val(2p)	1.083095497	-0.206231897 Hartree
53	C4 Ryd(3p)	0.001104366	0.469988560 Hartree
54	C4 Val(2p)	1.230148504	-0.231151688 Hartree
55	C4 Ryd(3p)	0.002516021	0.666642761 Hartree
56	C4 Ryd(3d)	0.000819680	1.900374493 Hartree
57	C4 Ryd(3d)	0.000834402	1.830720943 Hartree
58	C4 Ryd(3d)	0.001164376	1.943416703 Hartree
59	C4 Ryd(3d)	0.000556417	2.056984968 Hartree
60	C4 Ryd(3d)	0.000804635	1.951755688 Hartree
61	C5 Cor(1s)	1.999994411	-10.300417998 Hartree
62	C5 Val(2s)	1.110814484	-0.309015679 Hartree
63	C5 Ryd(3s)	0.000418757	1.149349710 Hartree
64	C5 Ryd(4s)	0.000025200	4.131075194 Hartree
65	C5 Val(2p)	1.049167229	-0.172104810 Hartree
66	C5 Ryd(3p)	0.001336476	0.449013869 Hartree
67	C5 Val(2p)	1.265634748	-0.204319209 Hartree
68	C5 Ryd(3p)	0.002448975	0.583487558 Hartree
69	C5 Val(2p)	1.246162921	-0.201000889 Hartree
70	C5 Ryd(3p)	0.001729057	0.528463566 Hartree
71	C5 Ryd(3d)	0.000650321	1.843142151 Hartree
72	C5 Ryd(3d)	0.000548797	1.857629259 Hartree
73	C5 Ryd(3d)	0.001030906	1.903000252 Hartree
74	C5 Ryd(3d)	0.000896284	2.027216755 Hartree
75	C5 Ryd(3d)	0.000983421	1.959639703 Hartree
76	H6 Val(1s)	0.741116045	0.002456314 Hartree
77	H6 Ryd(2s)	0.000572415	0.541942026 Hartree
78	H7 Val(1s)	0.752674891	-0.007892853 Hartree
79	H7 Ryd(2s)	0.000745016	0.555347183 Hartree
80	H8 Val(1s)	0.755783943	-0.009840173 Hartree
81	H8 Ryd(2s)	0.000794665	0.552993915 Hartree
82	H9 Val(1s)	0.794242192	-0.076912843 Hartree
83	H9 Ryd(2s)	0.001651131	0.584224831 Hartree
84	H10 Val(1s)	0.749833692	-0.033827976 Hartree
85	H10 Ryd(2s)	0.001586334	0.529074985 Hartree
86	H11 Val(1s)	0.713644683	-0.038945807 Hartree
87	H11 Ryd(2s)	0.001237843	0.536454687 Hartree
88	H12 Val(1s)	0.735632206	-0.040719154 Hartree
89	H12 Ryd(2s)	0.001650827	0.525788440 Hartree
90	O13 Cor(1s)	1.999997713	-19.434103140 Hartree
91	O13 Val(2s)	1.716009691	-1.026834417 Hartree
92	O13 Ryd(3s)	0.002317742	1.561913259 Hartree
93	O13 Ryd(4s)	0.000076878	3.411127231 Hartree
94	O13 Val(2p)	1.611087430	-0.572874048 Hartree
95	O13 Ryd(3p)	0.002275409	1.042266971 Hartree
96	O13 Val(2p)	1.636139552	-0.561719129 Hartree
97	O13 Ryd(3p)	0.001883225	0.972951325 Hartree
98	O13 Val(2p)	1.728586826	-0.556854841 Hartree
99	O13 Ryd(3p)	0.001631807	0.880627698 Hartree
100	O13 Ryd(3d)	0.002279603	1.990850745 Hartree
101	O13 Ryd(3d)	0.001240262	1.804858175 Hartree
102	O13 Ryd(3d)	0.001229745	1.856293017 Hartree
103	O13 Ryd(3d)	0.000640082	1.628618863 Hartree
104	O13 Ryd(3d)	0.000971251	1.729645509 Hartree
105	H14 Val(1s)	0.453218585	-0.069738961 Hartree
106	H14 Ryd(2s)	0.001921252	0.573077506 Hartree
107	S15 Cor(1s)	1.999999935	-88.226015742 Hartree
108	S15 Cor(2s)	1.999986133	-9.388970603 Hartree
109	S15 Val(3s)	1.713865818	-0.842910741 Hartree
110	S15 Ryd(4s)	0.014919363	0.442203481 Hartree
111	S15 Ryd(5s)	0.000041538	3.624038873 Hartree
112	S15 Cor(2p)	1.999987047	-6.292577507 Hartree
113	S15 Val(3p)	0.874726290	-0.473986109 Hartree
114	S15 Ryd(4p)	0.002683976	0.187020758 Hartree
115	S15 Cor(2p)	1.999991051	-6.288740565 Hartree
116	S15 Val(3p)	1.138724591	-0.491105004 Hartree
117	S15 Ryd(4p)	0.003221485	0.204081030 Hartree
118	S15 Cor(2p)	1.999973539	-6.290860557 Hartree
119	S15 Val(3p)	0.746424575	-0.372986386 Hartree
120	S15 Ryd(4p)	0.009983939	0.229614005 Hartree
121	S15 Ryd(3d)	0.008316312	0.584276554 Hartree
122	S15 Ryd(3d)	0.024498480	0.631568978 Hartree
123	S15 Ryd(3d)	0.023790208	0.645535666 Hartree
124	S15 Ryd(3d)	0.006319606	0.508451078 Hartree
125	S15 Ryd(3d)	0.015752065	0.824932319 Hartree
126	O16 Cor(1s)	1.999997930	-19.414992627 Hartree
127	O16 Val(2s)	1.841515710	-1.043576680 Hartree
128	O16 Ryd(3s)	0.002426986	1.526760585 Hartree
129	O16 Ryd(4s)	0.000119780	3.181331233 Hartree
130	O16 Val(2p)	1.610225076	-0.525831579 Hartree
131	O16 Ryd(3p)	0.000882152	0.824824842 Hartree
132	O16 Val(2p)	1.710980757	-0.530343159 Hartree
133	O16 Ryd(3p)	0.001548316	0.801802039 Hartree
134	O16 Val(2p)	1.500255702	-0.557640941 Hartree
135	O16 Ryd(3p)	0.000691540	0.895080739 Hartree
136	O16 Ryd(3d)	0.000315241	1.576329298 Hartree
137	O16 Ryd(3d)	0.006889597	1.675363183 Hartree
138	O16 Ryd(3d)	0.007742237	1.724603596 Hartree
139	O16 Ryd(3d)	0.000274110	1.567958481 Hartree
140	O16 Ryd(3d)	0.010928079	2.045903429 Hartree
141	Cl17 Cor(1s)	1.999999995	-101.630119738 Hartree
142	Cl17 Cor(2s)	1.999994827	-9.800365297 Hartree
143	Cl17 Val(3s)	1.939918530	-0.975239246 Hartree
144	Cl17 Ryd(4s)	0.001039244	0.486324856 Hartree
145	Cl17 Ryd(5s)	0.000026591	4.008518835 Hartree
146	Cl17 Cor(2p)	1.999994272	-7.433251936 Hartree
147	Cl17 Val(3p)	1.628371875	-0.515673263 Hartree
148	Cl17 Ryd(4p)	0.000983754	0.335143821 Hartree
149	Cl17 Cor(2p)	1.999995177	-7.432079188 Hartree
150	Cl17 Val(3p)	1.701603864	-0.516746863 Hartree
151	Cl17 Ryd(4p)	0.001171576	0.325781554 Hartree
152	Cl17 Cor(2p)	1.999995754	-7.430640667 Hartree
153	Cl17 Val(3p)	1.785563050	-0.517605837 Hartree
154	Cl17 Ryd(4p)	0.001123890	0.325920222 Hartree
155	Cl17 Ryd(3d)	0.003621831	0.717483996 Hartree
156	Cl17 Ryd(3d)	0.002708795	0.713541224 Hartree
157	Cl17 Ryd(3d)	0.002390863	0.699011122 Hartree
158	Cl17 Ryd(3d)	0.001812335	0.675502324 Hartree
159	Cl17 Ryd(3d)	0.001291014	0.670655670 Hartree
160	H18 Val(1s)	0.740831716	-0.062455525 Hartree
161	H18 Ryd(2s)	0.002556967	0.500529764 Hartree
162	H19 Val(1s)	0.742430995	-0.045342342 Hartree
163	H19 Ryd(2s)	0.001438920	0.537758149 Hartree
164	H20 Val(1s)	0.735549995	-0.036426094 Hartree
165	H20 Ryd(2s)	0.000920155	0.525223017 Hartree
166	H21 Val(1s)	0.719855307	-0.036587040 Hartree
167	H21 Ryd(2s)	0.000404125	0.526724694 Hartree

Natural Hybrid Orbitals

Display Range		- / 167
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994341	-10.338679828 Hartree
2	CR(1)C2 s(100.00%)	1.999993495	-10.438049535 Hartree
3	CR(1)C3 s(100.00%)	1.999994271	-10.350997417 Hartree
4	CR(1)C4 s(100.00%)	1.999994357	-10.340671535 Hartree
5	CR(1)C5 s(100.00%)	1.999994411	-10.300417998 Hartree
6	CR(1)O13 s(100.00%)	1.999997713	-19.434103140 Hartree
7	CR(1)S15 s(100.00%)	1.999999935	-88.226015742 Hartree
8	CR(2)S15 s(100.00%)	1.999986133	-9.388970603 Hartree
9	CR(3)S15 s(0.00%)p1.00(100.00%)	1.999987047	-6.292577507 Hartree
10	CR(4)S15 s(0.00%)p1.00(100.00%)	1.999991051	-6.288740565 Hartree
11	CR(5)S15 s(0.00%)p1.00(100.00%)	1.999973539	-6.290860557 Hartree
12	CR(1)O16 s(100.00%)	1.999997930	-19.414992627 Hartree
13	CR(1)Cl17 s(100.00%)	1.999999995	-101.630119738 Hartree
14	CR(2)Cl17 s(100.00%)	1.999994827	-9.800365297 Hartree
15	CR(3)Cl17 s(0.00%)p1.00(100.00%)	1.999994272	-7.433251936 Hartree
16	CR(4)Cl17 s(0.00%)p1.00(100.00%)	1.999995177	-7.432079188 Hartree
17	CR(5)Cl17 s(0.00%)p1.00(100.00%)	1.999995754	-7.430640667 Hartree
18	LP(1)O13 s(31.57%)p2.17(68.36%)d0.00(0.06%)	1.982008358	-0.706322237 Hartree
19	LP(2)O13 s(7.29%)p12.71(92.65%)d0.01(0.06%)	1.648554148	-0.615544714 Hartree
20	LP(1)S15 s(75.47%)p0.32(24.50%)d0.00(0.03%)	1.994575591	-0.817754752 Hartree
21	LP(1)O16 s(74.58%)p0.34(25.38%)d0.00(0.04%)	1.995355832	-0.895077952 Hartree
22	LP(2)O16 s(1.64%)p59.66(97.93%)d0.26(0.43%)	1.752747025	-0.540605435 Hartree
23	LP(1)Cl17 s(90.61%)p0.10(9.39%)d0.00(0.00%)	1.999160014	-0.932777648 Hartree
24	LP(2)Cl17 s(1.63%)p60.21(98.28%)d0.05(0.08%)	1.943553490	-0.527945942 Hartree
25	LP(3)Cl17 s(0.09%)p99.99(99.81%)d1.02(0.10%)	1.879970306	-0.520575105 Hartree
26	BD(1)C1(C2) 1s(27.41%)p2.65(72.52%)d0.00(0.07%)	0.954555009	-0.222432001 Hartree
27	BD(1)C2(C1) 2s(31.26%)p2.20(68.69%)d0.00(0.05%)	1.042861938	-0.266575637 Hartree
28	BD(1)C1(H19) 1s(24.48%)p3.08(75.43%)d0.00(0.09%)	1.248945654	-0.273335068 Hartree
29	BD(1)H19(C1) 19s(100.00%)	0.742430705	-0.044974097 Hartree
30	BD(1)C1(H20) 1s(24.51%)p3.08(75.40%)d0.00(0.08%)	1.258545050	-0.274445811 Hartree
31	BD(1)H20(C1) 20s(100.00%)	0.735548971	-0.035731690 Hartree
32	BD(1)C1(H21) 1s(23.59%)p3.24(76.32%)d0.00(0.09%)	1.254583642	-0.274272262 Hartree
33	BD(1)H21(C1) 21s(100.00%)	0.719855294	-0.036665357 Hartree
34	BD(1)C2(C3) 2s(31.10%)p2.21(68.84%)d0.00(0.05%)	1.032257331	-0.266709115 Hartree
35	BD(1)C3(C2) 3s(25.96%)p2.85(73.97%)d0.00(0.07%)	0.960653985	-0.232681566 Hartree
36	BD(1)C2(O13) 2s(12.27%)p7.13(87.49%)d0.02(0.24%)	0.563083080	-0.258812689 Hartree
37	BD(1)O13(C2) 13s(35.58%)p1.81(64.36%)d0.00(0.06%)	1.510788621	-0.696473273 Hartree
38	BD(1)C2(H18) 2s(25.45%)p2.92(74.44%)d0.00(0.10%)	1.260924939	-0.319298781 Hartree
39	BD(1)H18(C2) 18s(100.00%)	0.740812043	-0.059413457 Hartree
40	BD(1)C3(C4) 3s(28.30%)p2.53(71.65%)d0.00(0.05%)	1.024096196	-0.229543356 Hartree
41	BD(1)C4(C3) 4s(26.54%)p2.77(73.41%)d0.00(0.06%)	0.974913496	-0.212508969 Hartree
42	BD(1)C3(H11) 3s(22.44%)p3.45(77.47%)d0.00(0.09%)	1.257048070	-0.279769658 Hartree
43	BD(1)H11(C3) 11s(100.00%)	0.713640680	-0.037540815 Hartree
44	BD(1)C3(H12) 3s(23.33%)p3.28(76.59%)d0.00(0.08%)	1.259065891	-0.279548873 Hartree
45	BD(1)H12(C3) 12s(100.00%)	0.735624375	-0.038806782 Hartree
46	BD(1)C4(C5) 4s(28.34%)p2.53(71.62%)d0.00(0.04%)	1.047629651	-0.215006776 Hartree
47	BD(1)C5(C4) 5s(27.41%)p2.65(72.53%)d0.00(0.06%)	0.943633396	-0.176424045 Hartree
48	BD(1)C4(H9) 4s(21.98%)p3.55(77.92%)d0.00(0.10%)	1.196068967	-0.264610178 Hartree
49	BD(1)H9(C4) 9s(100.00%)	0.794236467	-0.075414735 Hartree
50	BD(1)C4(H10) 4s(23.15%)p3.32(76.76%)d0.00(0.09%)	1.246727723	-0.261153712 Hartree
51	BD(1)H10(C4) 10s(100.00%)	0.749827772	-0.032175054 Hartree
52	BD(1)C5(H6) 5s(24.40%)p3.10(75.52%)d0.00(0.08%)	1.251061788	-0.229033772 Hartree
53	BD(1)H6(C5) 6s(100.00%)	0.741116024	0.002555418 Hartree
54	BD(1)C5(H7) 5s(24.08%)p3.15(75.83%)d0.00(0.08%)	1.241720814	-0.230820305 Hartree
55	BD(1)H7(C5) 7s(100.00%)	0.752674465	-0.007451463 Hartree
56	BD(1)C5(H8) 5s(24.11%)p3.14(75.80%)d0.00(0.09%)	1.240932986	-0.230678382 Hartree
57	BD(1)H8(C5) 8s(100.00%)	0.755783464	-0.009373500 Hartree
58	BD(1)O13(H14) 13s(25.56%)p2.91(74.28%)d0.01(0.16%)	1.558603117	-0.699797518 Hartree
59	BD(1)H14(O13) 14s(100.00%)	0.453178297	-0.063613710 Hartree
60	BD(1)S15(O16) 15s(0.60%)p99.99(96.76%)d4.41(2.64%)	0.838475713	-0.442619326 Hartree
61	BD(1)O16(S15) 16s(0.36%)p99.99(99.18%)d1.25(0.46%)	1.574847800	-0.528888807 Hartree
62	BD(2)S15(O16) 15s(17.96%)p4.48(80.54%)d0.08(1.50%)	0.686058401	-0.312376111 Hartree
63	BD(2)O16(S15) 16s(23.46%)p3.23(75.77%)d0.03(0.76%)	1.368201050	-0.698534680 Hartree
64	BD(1)S15(Cl17) 15s(7.10%)p12.86(91.32%)d0.22(1.58%)	0.967189543	-0.490044525 Hartree
65	BD(1)Cl17(S15) 17s(7.66%)p11.98(91.75%)d0.08(0.59%)	1.244561101	-0.537025649 Hartree
66	RY(1)C1 s(0.71%)p99.99(93.25%)d8.54(6.04%)	0.002878907	0.670937479 Hartree
67	RY(2)C1 s(0.51%)p99.99(94.89%)d9.09(4.60%)	0.001715952	0.608436784 Hartree
68	RY(3)C1 s(41.81%)p1.23(51.33%)d0.16(6.86%)	0.000252941	0.864999788 Hartree
69	RY(4)C1 s(47.24%)p0.92(43.51%)d0.20(9.25%)	0.000240114	1.055396682 Hartree
70	RY(5)C1 s(1.87%)p3.92(7.34%)d48.54(90.79%)	0.000053408	1.840727048 Hartree
71	RY(6)C1 s(2.45%)p0.83(2.03%)d39.05(95.52%)	0.000019990	1.745731194 Hartree
72	RY(7)C1 s(44.85%)p0.04(1.62%)d1.19(53.52%)	0.000015178	2.543690057 Hartree
73	RY(8)C1 s(5.51%)p0.19(1.05%)d16.96(93.44%)	0.000006215	1.757086709 Hartree
74	RY(9)C1 s(29.63%)p0.09(2.57%)d2.29(67.81%)	0.000003921	2.541984439 Hartree
75	RY(10)C1 s(25.44%)p0.11(2.74%)d2.82(71.83%)	0.000001480	2.492017826 Hartree
76	RY(1)C2 s(8.13%)p10.94(89.00%)d0.35(2.87%)	0.003545163	0.636665959 Hartree
77	RY(2)C2 s(2.34%)p35.18(82.38%)d6.52(15.28%)	0.002869058	0.977324470 Hartree
78	RY(3)C2 s(5.67%)p12.36(70.11%)d4.27(24.22%)	0.001767846	0.961548308 Hartree
79	RY(4)C2 s(6.33%)p2.36(14.91%)d12.45(78.77%)	0.000989614	1.773074998 Hartree
80	RY(5)C2 s(6.00%)p1.48(8.87%)d14.20(85.13%)	0.000604516	1.670804239 Hartree
81	RY(6)C2 s(0.91%)p0.87(0.79%)d99.99(98.31%)	0.000355108	1.793686541 Hartree
82	RY(7)C2 s(15.91%)p0.99(15.75%)d4.29(68.34%)	0.000270342	1.614313381 Hartree
83	RY(8)C2 s(51.43%)p0.08(3.93%)d0.87(44.63%)	0.000172425	1.942343830 Hartree
84	RY(9)C2 s(14.45%)p0.89(12.91%)d5.03(72.64%)	0.000129270	1.682577075 Hartree
85	RY(10)C2 s(88.74%)p0.02(1.89%)d0.11(9.36%)	0.000007576	3.750401412 Hartree
86	RY(1)C3 s(1.81%)p50.37(91.15%)d3.89(7.04%)	0.003394275	0.824325756 Hartree
87	RY(2)C3 s(1.65%)p53.21(88.03%)d6.24(10.32%)	0.002076131	0.830334018 Hartree
88	RY(3)C3 s(18.89%)p3.57(67.47%)d0.72(13.64%)	0.001745563	0.919584312 Hartree
89	RY(4)C3 s(71.54%)p0.29(20.97%)d0.10(7.49%)	0.000407567	1.225237938 Hartree
90	RY(5)C3 s(6.05%)p0.08(0.47%)d15.46(93.48%)	0.000170860	1.790388601 Hartree
91	RY(6)C3 s(13.71%)p0.95(13.06%)d5.34(73.23%)	0.000097947	2.028747595 Hartree
92	RY(7)C3 s(1.78%)p5.41(9.65%)d49.66(88.57%)	0.000029864	1.874184568 Hartree
93	RY(8)C3 s(0.39%)p15.34(5.95%)d99.99(93.66%)	0.000020336	1.883886739 Hartree
94	RY(9)C3 s(39.82%)p0.06(2.41%)d1.45(57.77%)	0.000011147	2.593705327 Hartree
95	RY(10)C3 s(44.33%)p0.03(1.16%)d1.23(54.51%)	0.000002543	2.842023975 Hartree
96	RY(1)C4 s(0.34%)p99.99(86.89%)d37.06(12.76%)	0.002777157	0.936211394 Hartree
97	RY(2)C4 s(7.72%)p11.11(85.78%)d0.84(6.50%)	0.002108484	0.717625521 Hartree
98	RY(3)C4 s(10.03%)p5.44(54.56%)d3.53(35.41%)	0.000645635	1.134039590 Hartree
99	RY(4)C4 s(0.72%)p5.22(3.76%)d99.99(95.52%)	0.000238229	1.714877819 Hartree
100	RY(5)C4 s(8.00%)p3.54(28.31%)d7.96(63.69%)	0.000208851	1.639707502 Hartree
101	RY(6)C4 s(21.49%)p0.70(15.14%)d2.95(63.38%)	0.000078550	1.842922421 Hartree
102	RY(7)C4 s(55.95%)p0.24(13.63%)d0.54(30.43%)	0.000032131	1.907498081 Hartree
103	RY(8)C4 s(52.67%)p0.10(5.14%)d0.80(42.19%)	0.000006888	2.464588487 Hartree
104	RY(9)C4 s(34.31%)p0.20(6.75%)d1.72(58.94%)	0.000001626	2.411629842 Hartree
105	RY(10)C4 s(8.77%)p0.04(0.34%)d10.36(90.89%)	0.000000596	2.007810464 Hartree
106	RY(1)C5 s(1.47%)p61.18(90.12%)d5.71(8.41%)	0.002319805	0.751889033 Hartree
107	RY(2)C5 s(0.03%)p99.99(88.53%)d99.99(11.44%)	0.001898398	0.735615703 Hartree
108	RY(3)C5 s(5.53%)p16.88(93.41%)d0.19(1.06%)	0.000157334	0.615296612 Hartree
109	RY(4)C5 s(81.48%)p0.00(0.11%)d0.23(18.41%)	0.000110721	1.636303252 Hartree
110	RY(5)C5 s(0.00%)p1.00(2.59%)d37.59(97.41%)	0.000006977	1.684623641 Hartree
111	RY(6)C5 s(26.32%)p0.37(9.75%)d2.43(63.93%)	0.000002925	1.671875343 Hartree
112	RY(7)C5 s(14.29%)p0.22(3.11%)d5.78(82.60%)	0.000000124	2.157694827 Hartree
113	RY(8)C5 s(34.87%)p0.23(8.09%)d1.64(57.04%)	0.000000624	2.560732485 Hartree
114	RY(9)C5 s(21.06%)p0.08(1.67%)d3.67(77.27%)	0.000001217	2.479306199 Hartree
115	RY(10)C5 s(14.95%)p0.20(2.93%)d5.49(82.12%)	0.000000468	2.119196839 Hartree
116	RY(1)H6 s(100.00%)	0.000572436	0.541842921 Hartree
117	RY(1)H7 s(100.00%)	0.000745442	0.554905793 Hartree
118	RY(1)H8 s(100.00%)	0.000795144	0.552527242 Hartree
119	RY(1)H9 s(100.00%)	0.001656856	0.582726723 Hartree
120	RY(1)H10 s(100.00%)	0.001592255	0.527422063 Hartree
121	RY(1)H11 s(100.00%)	0.001241846	0.535049694 Hartree
122	RY(1)H12 s(100.00%)	0.001658657	0.523876067 Hartree
123	RY(1)O13 s(28.21%)p2.40(67.74%)d0.14(4.05%)	0.002679850	1.082324114 Hartree
124	RY(2)O13 s(14.50%)p5.01(72.55%)d0.89(12.95%)	0.001880251	0.965933323 Hartree
125	RY(3)O13 s(33.55%)p1.90(63.88%)d0.08(2.57%)	0.000952913	1.226946510 Hartree
126	RY(4)O13 s(15.63%)p2.17(33.92%)d3.23(50.45%)	0.000590186	1.462669341 Hartree
127	RY(5)O13 s(20.45%)p0.60(12.21%)d3.29(67.34%)	0.000136837	1.881620850 Hartree
128	RY(6)O13 s(3.00%)p9.12(27.38%)d23.19(69.62%)	0.000064021	1.499102131 Hartree
129	RY(7)O13 s(78.16%)p0.07(5.74%)d0.21(16.10%)	0.000034804	3.240473695 Hartree
130	RY(8)O13 s(1.98%)p1.46(2.90%)d48.03(95.12%)	0.000030135	1.897411178 Hartree
131	RY(9)O13 s(4.21%)p2.93(12.33%)d19.85(83.47%)	0.000028720	1.718098848 Hartree
132	RY(10)O13 s(0.31%)p5.40(1.70%)d99.99(97.99%)	0.000017541	1.904428108 Hartree
133	RY(1)H14 s(100.00%)	0.001961541	0.566952255 Hartree
134	RY(1)S15 s(5.36%)p0.98(5.26%)d16.68(89.38%)	0.040630989	0.544333233 Hartree
135	RY(2)S15 s(2.06%)p3.34(6.88%)d44.25(91.06%)	0.028008123	0.569895806 Hartree
136	RY(3)S15 s(11.24%)p3.37(37.91%)d4.52(50.85%)	0.017255781	0.438588509 Hartree
137	RY(4)S15 s(9.21%)p0.90(8.29%)d8.96(82.50%)	0.006988800	0.459508747 Hartree
138	RY(5)S15 s(9.58%)p4.40(42.13%)d5.04(48.29%)	0.002075798	0.590143099 Hartree
139	RY(6)S15 s(19.71%)p1.03(20.28%)d3.05(60.01%)	0.000960695	0.456028984 Hartree
140	RY(7)S15 s(4.57%)p15.72(71.90%)d5.14(23.52%)	0.000695723	0.356916759 Hartree
141	RY(8)S15 s(11.80%)p6.24(73.62%)d1.24(14.58%)	0.000230678	0.385010718 Hartree
142	RY(9)S15 s(26.39%)p1.52(40.08%)d1.27(33.53%)	0.000120814	0.386763813 Hartree
143	RY(10)S15 s(98.95%)p0.01(0.52%)d0.01(0.52%)	0.000001598	3.576339548 Hartree
144	RY(1)O16 s(15.37%)p5.48(84.29%)d0.02(0.34%)	0.002014055	1.028526983 Hartree
145	RY(2)O16 s(79.26%)p0.17(13.41%)d0.09(7.33%)	0.000839864	1.636106564 Hartree
146	RY(3)O16 s(4.10%)p22.58(92.57%)d0.81(3.33%)	0.000529135	0.885986059 Hartree
147	RY(4)O16 s(2.14%)p3.25(6.96%)d42.42(90.90%)	0.000134603	1.737463044 Hartree
148	RY(5)O16 s(11.50%)p0.45(5.15%)d7.25(83.35%)	0.000068136	1.726230368 Hartree
149	RY(6)O16 s(17.57%)p0.86(15.13%)d3.83(67.30%)	0.000028325	1.683932976 Hartree
150	RY(7)O16 s(20.57%)p0.29(6.06%)d3.57(73.37%)	0.000013218	1.813696679 Hartree
151	RY(8)O16 s(9.05%)p7.85(71.06%)d2.20(19.88%)	0.000010470	1.514189696 Hartree
152	RY(9)O16 s(4.04%)p0.92(3.71%)d22.83(92.25%)	0.000003644	1.555218974 Hartree
153	RY(10)O16 s(36.35%)p0.09(3.38%)d1.66(60.27%)	0.000002130	2.244320600 Hartree
154	RY(1)Cl17 s(36.24%)p1.04(37.59%)d0.72(26.17%)	0.002373732	0.357805967 Hartree
155	RY(2)Cl17 s(6.20%)p5.21(32.30%)d9.92(61.50%)	0.001031079	0.533499398 Hartree
156	RY(3)Cl17 s(0.00%)p1.00(57.30%)d0.75(42.69%)	0.000700535	0.422991286 Hartree
157	RY(4)Cl17 s(1.97%)p19.03(37.50%)d30.72(60.52%)	0.000170772	0.613429376 Hartree
158	RY(5)Cl17 s(1.05%)p49.20(51.76%)d44.86(47.19%)	0.000063814	0.579437449 Hartree
159	RY(6)Cl17 s(24.67%)p0.62(15.36%)d2.43(59.97%)	0.000022226	0.587067536 Hartree
160	RY(7)Cl17 s(12.76%)p2.21(28.26%)d4.62(58.98%)	0.000010423	0.573446675 Hartree
161	RY(8)Cl17 s(15.04%)p0.70(10.50%)d4.95(74.46%)	0.000006551	0.833250982 Hartree
162	RY(9)Cl17 s(8.35%)p3.48(29.07%)d7.50(62.58%)	0.000002714	0.614373490 Hartree
163	RY(10)Cl17 s(93.72%)p0.01(1.12%)d0.06(5.16%)	0.000000457	3.835640603 Hartree
164	RY(1)H18 s(100.00%)	0.002576640	0.497487696 Hartree
165	RY(1)H19 s(100.00%)	0.001439210	0.537389904 Hartree
166	RY(1)H20 s(100.00%)	0.000921179	0.524528614 Hartree
167	RY(1)H21 s(100.00%)	0.000404137	0.526803012 Hartree

Natural Bond Orbitals

Display Range		- / 167
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1012	1.999994341	-10.338679828 Hartree
2	CR(1)C2	1013	1.999993495	-10.438049535 Hartree
3	CR(1)C3	1014	1.999994271	-10.350997417 Hartree
4	CR(1)C4	1015	1.999994357	-10.340671535 Hartree
5	CR(1)C5	1016	1.999994411	-10.300417998 Hartree
6	CR(1)O13	1017	1.999997713	-19.434103140 Hartree
7	CR(1)S15	1018	1.999999935	-88.226015742 Hartree
8	CR(2)S15	1019	1.999986133	-9.388970603 Hartree
9	CR(3)S15	1020	1.999987047	-6.292577507 Hartree
10	CR(4)S15	1021	1.999991051	-6.288740565 Hartree
11	CR(5)S15	1022	1.999973539	-6.290860557 Hartree
12	CR(1)O16	1023	1.999997930	-19.414992627 Hartree
13	CR(1)Cl17	1024	1.999999995	-101.630119738 Hartree
14	CR(2)Cl17	1025	1.999994827	-9.800365297 Hartree
15	CR(3)Cl17	1026	1.999994272	-7.433251936 Hartree
16	CR(4)Cl17	1027	1.999995177	-7.432079188 Hartree
17	CR(5)Cl17	1028	1.999995754	-7.430640667 Hartree
18	LP(1)O13	1029	1.982008358	-0.706322237 Hartree
19	LP(2)O13	1030	1.648554148	-0.615544714 Hartree
20	LP(1)S15	1031	1.994575591	-0.817754752 Hartree
21	LP(1)O16	1032	1.995355832	-0.895077952 Hartree
22	LP(2)O16	1033	1.752747025	-0.540605435 Hartree
23	LP(1)Cl17	1034	1.999160014	-0.932777648 Hartree
24	LP(2)Cl17	1035	1.943553490	-0.527945942 Hartree
25	LP(3)Cl17	1036	1.879970306	-0.520575105 Hartree
26	BD(1)C1-C2	1037, 1038	1.986287484	-0.717078391 Hartree
27	BD(1)C1-H19	1039, 1040	1.986207665	-0.625212517 Hartree
28	BD(1)C1-H20	1041, 1042	1.987577483	-0.620635662 Hartree
29	BD(1)C1-H21	1043, 1044	1.970180756	-0.618655671 Hartree
30	BD(1)C2-C3	1045, 1046	1.973230393	-0.713078639 Hartree
31	BD(1)C2-O13	1047, 1048	1.992789811	-0.922463753 Hartree
32	BD(1)C2-H18	1049, 1050	1.977546460	-0.670279765 Hartree
33	BD(1)C3-C4	1051, 1052	1.984550235	-0.670132405 Hartree
34	BD(1)C3-H11	1053, 1054	1.958357636	-0.616873995 Hartree
35	BD(1)C3-H12	1055, 1056	1.980478871	-0.620662498 Hartree
36	BD(1)C4-C5	1057, 1058	1.985961642	-0.646344211 Hartree
37	BD(1)C4-H9	1059, 1060	1.974169947	-0.616692002 Hartree
38	BD(1)C4-H10	1061, 1062	1.982634768	-0.607392701 Hartree
39	BD(1)C5-H6	1063, 1064	1.988319024	-0.579881113 Hartree
40	BD(1)C5-H7	1065, 1066	1.988156759	-0.581263953 Hartree
41	BD(1)C5-H8	1067, 1068	1.990375407	-0.582185606 Hartree
42	BD(1)O13-H14	1069, 1070	1.992070645	-0.944862352 Hartree
43	BD(1)S15-O16	1071, 1072	1.994175543	-0.638892328 Hartree
44	BD(2)S15-O16	1073, 1074	1.992353513	-1.063728718 Hartree
45	BD(1)S15-Cl17	1075, 1076	1.990881835	-0.783339884 Hartree
46	BD*(1)C1-C2		0.011129463	0.228070754 Hartree
47	BD*(1)C1-H19		0.005168694	0.306903351 Hartree
48	BD*(1)C1-H20		0.006516538	0.310458161 Hartree
49	BD*(1)C1-H21		0.004258180	0.307718052 Hartree
50	BD*(1)C2-C3		0.019680923	0.213687958 Hartree
51	BD*(1)C2-O13		0.081081890	-0.032822210 Hartree
52	BD*(1)C2-H18		0.024190521	0.291567527 Hartree
53	BD*(1)C3-C4		0.014459456	0.228080080 Hartree
54	BD*(1)C3-H11		0.012331114	0.299563522 Hartree
55	BD*(1)C3-H12		0.014211395	0.302306843 Hartree
56	BD*(1)C4-C5		0.005301406	0.254913390 Hartree
57	BD*(1)C4-H9		0.016135487	0.276667090 Hartree
58	BD*(1)C4-H10		0.013920727	0.314063935 Hartree
59	BD*(1)C5-H6		0.003858788	0.353402760 Hartree
60	BD*(1)C5-H7		0.006238520	0.342992184 Hartree
61	BD*(1)C5-H8		0.006341043	0.342133724 Hartree
62	BD*(1)O13-H14		0.019710769	0.181451125 Hartree
63	BD*(1)S15-O16		0.419147969	-0.332615805 Hartree
64	BD*(2)S15-O16		0.061905937	0.052817927 Hartree
65	BD*(1)S15-Cl17		0.220868809	-0.243730290 Hartree
66	RY(1)C1	1077	0.002878907	0.670937479 Hartree
67	RY(2)C1	1078	0.001715952	0.608436784 Hartree
68	RY(3)C1	1079	0.000252941	0.864999788 Hartree
69	RY(4)C1	1080	0.000240114	1.055396682 Hartree
70	RY(5)C1	1081	0.000053408	1.840727048 Hartree
71	RY(6)C1	1082	0.000019990	1.745731194 Hartree
72	RY(7)C1	1083	0.000015178	2.543690057 Hartree
73	RY(8)C1	1084	0.000006215	1.757086709 Hartree
74	RY(9)C1	1085	0.000003921	2.541984439 Hartree
75	RY(10)C1	1086	0.000001480	2.492017826 Hartree
76	RY(1)C2	1087	0.003545163	0.636665959 Hartree
77	RY(2)C2	1088	0.002869058	0.977324470 Hartree
78	RY(3)C2	1089	0.001767846	0.961548308 Hartree
79	RY(4)C2	1090	0.000989614	1.773074998 Hartree
80	RY(5)C2	1091	0.000604516	1.670804239 Hartree
81	RY(6)C2	1092	0.000355108	1.793686541 Hartree
82	RY(7)C2	1093	0.000270342	1.614313381 Hartree
83	RY(8)C2	1094	0.000172425	1.942343830 Hartree
84	RY(9)C2	1095	0.000129270	1.682577075 Hartree
85	RY(10)C2	1096	0.000007576	3.750401412 Hartree
86	RY(1)C3	1097	0.003394275	0.824325756 Hartree
87	RY(2)C3	1098	0.002076131	0.830334018 Hartree
88	RY(3)C3	1099	0.001745563	0.919584312 Hartree
89	RY(4)C3	1100	0.000407567	1.225237938 Hartree
90	RY(5)C3	1101	0.000170860	1.790388601 Hartree
91	RY(6)C3	1102	0.000097947	2.028747595 Hartree
92	RY(7)C3	1103	0.000029864	1.874184568 Hartree
93	RY(8)C3	1104	0.000020336	1.883886739 Hartree
94	RY(9)C3	1105	0.000011147	2.593705327 Hartree
95	RY(10)C3	1106	0.000002543	2.842023975 Hartree
96	RY(1)C4	1107	0.002777157	0.936211394 Hartree
97	RY(2)C4	1108	0.002108484	0.717625521 Hartree
98	RY(3)C4	1109	0.000645635	1.134039590 Hartree
99	RY(4)C4	1110	0.000238229	1.714877819 Hartree
100	RY(5)C4	1111	0.000208851	1.639707502 Hartree
101	RY(6)C4	1112	0.000078550	1.842922421 Hartree
102	RY(7)C4	1113	0.000032131	1.907498081 Hartree
103	RY(8)C4	1114	0.000006888	2.464588487 Hartree
104	RY(9)C4	1115	0.000001626	2.411629842 Hartree
105	RY(10)C4	1116	0.000000596	2.007810464 Hartree
106	RY(1)C5	1117	0.002319805	0.751889033 Hartree
107	RY(2)C5	1118	0.001898398	0.735615703 Hartree
108	RY(3)C5	1119	0.000157334	0.615296612 Hartree
109	RY(4)C5	1120	0.000110721	1.636303252 Hartree
110	RY(5)C5	1121	0.000006977	1.684623641 Hartree
111	RY(6)C5	1122	0.000002925	1.671875343 Hartree
112	RY(7)C5	1123	0.000000124	2.157694827 Hartree
113	RY(8)C5	1124	0.000000624	2.560732485 Hartree
114	RY(9)C5	1125	0.000001217	2.479306199 Hartree
115	RY(10)C5	1126	0.000000468	2.119196839 Hartree
116	RY(1)H6	1127	0.000572436	0.541842921 Hartree
117	RY(1)H7	1128	0.000745442	0.554905793 Hartree
118	RY(1)H8	1129	0.000795144	0.552527242 Hartree
119	RY(1)H9	1130	0.001656856	0.582726723 Hartree
120	RY(1)H10	1131	0.001592255	0.527422063 Hartree
121	RY(1)H11	1132	0.001241846	0.535049694 Hartree
122	RY(1)H12	1133	0.001658657	0.523876067 Hartree
123	RY(1)O13	1134	0.002679850	1.082324114 Hartree
124	RY(2)O13	1135	0.001880251	0.965933323 Hartree
125	RY(3)O13	1136	0.000952913	1.226946510 Hartree
126	RY(4)O13	1137	0.000590186	1.462669341 Hartree
127	RY(5)O13	1138	0.000136837	1.881620850 Hartree
128	RY(6)O13	1139	0.000064021	1.499102131 Hartree
129	RY(7)O13	1140	0.000034804	3.240473695 Hartree
130	RY(8)O13	1141	0.000030135	1.897411178 Hartree
131	RY(9)O13	1142	0.000028720	1.718098848 Hartree
132	RY(10)O13	1143	0.000017541	1.904428108 Hartree
133	RY(1)H14	1144	0.001961541	0.566952255 Hartree
134	RY(1)S15	1145	0.040630989	0.544333233 Hartree
135	RY(2)S15	1146	0.028008123	0.569895806 Hartree
136	RY(3)S15	1147	0.017255781	0.438588509 Hartree
137	RY(4)S15	1148	0.006988800	0.459508747 Hartree
138	RY(5)S15	1149	0.002075798	0.590143099 Hartree
139	RY(6)S15	1150	0.000960695	0.456028984 Hartree
140	RY(7)S15	1151	0.000695723	0.356916759 Hartree
141	RY(8)S15	1152	0.000230678	0.385010718 Hartree
142	RY(9)S15	1153	0.000120814	0.386763813 Hartree
143	RY(10)S15	1154	0.000001598	3.576339548 Hartree
144	RY(1)O16	1155	0.002014055	1.028526983 Hartree
145	RY(2)O16	1156	0.000839864	1.636106564 Hartree
146	RY(3)O16	1157	0.000529135	0.885986059 Hartree
147	RY(4)O16	1158	0.000134603	1.737463044 Hartree
148	RY(5)O16	1159	0.000068136	1.726230368 Hartree
149	RY(6)O16	1160	0.000028325	1.683932976 Hartree
150	RY(7)O16	1161	0.000013218	1.813696679 Hartree
151	RY(8)O16	1162	0.000010470	1.514189696 Hartree
152	RY(9)O16	1163	0.000003644	1.555218974 Hartree
153	RY(10)O16	1164	0.000002130	2.244320600 Hartree
154	RY(1)Cl17	1165	0.002373732	0.357805967 Hartree
155	RY(2)Cl17	1166	0.001031079	0.533499398 Hartree
156	RY(3)Cl17	1167	0.000700535	0.422991286 Hartree
157	RY(4)Cl17	1168	0.000170772	0.613429376 Hartree
158	RY(5)Cl17	1169	0.000063814	0.579437449 Hartree
159	RY(6)Cl17	1170	0.000022226	0.587067536 Hartree
160	RY(7)Cl17	1171	0.000010423	0.573446675 Hartree
161	RY(8)Cl17	1172	0.000006551	0.833250982 Hartree
162	RY(9)Cl17	1173	0.000002714	0.614373490 Hartree
163	RY(10)Cl17	1174	0.000000457	3.835640603 Hartree
164	RY(1)H18	1175	0.002576640	0.497487696 Hartree
165	RY(1)H19	1176	0.001439210	0.537389904 Hartree
166	RY(1)H20	1177	0.000921179	0.524528614 Hartree
167	RY(1)H21	1178	0.000404137	0.526803012 Hartree

Quote

Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby

WebMO Job Summary

379099: C5H12O2SCl(+1) (S)-2-pentanol with SOCl leaving group, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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