WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₉H₁₀ClNO₂
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-1014.2301133 Hartree
Dipole Moment	5.6254 Debye
Server	default (2750781)
CPU time	264.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.7366938	0.05792986960
b	0.3227561	0.01076598465
c	0.2954354	0.00985466419

Molecular Orbitals

Display Range		- / 219
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.54932 Hartree
2	-	2	-19.21214 Hartree
3	-	2	-19.17074 Hartree
4	-	2	-14.56341 Hartree
5	-	2	-10.28111 Hartree
6	-	2	-10.28031 Hartree
7	-	2	-10.24497 Hartree
8	-	2	-10.24094 Hartree
9	-	2	-10.23961 Hartree
10	-	2	-10.23276 Hartree
11	-	2	-10.23226 Hartree
12	-	2	-10.20638 Hartree
13	-	2	-10.20580 Hartree
14	-	2	-9.46688 Hartree
15	-	2	-7.23061 Hartree
16	-	2	-7.22099 Hartree
17	-	2	-7.22088 Hartree
18	-	2	-1.15918 Hartree
19	-	2	-0.94804 Hartree
20	-	2	-0.91153 Hartree
21	-	2	-0.87717 Hartree
22	-	2	-0.80925 Hartree
23	-	2	-0.78007 Hartree
24	-	2	-0.76993 Hartree
25	-	2	-0.72135 Hartree
26	-	2	-0.71023 Hartree
27	-	2	-0.63980 Hartree
28	-	2	-0.62491 Hartree
29	-	2	-0.58010 Hartree
30	-	2	-0.54909 Hartree
31	-	2	-0.50897 Hartree
32	-	2	-0.50512 Hartree
33	-	2	-0.48615 Hartree
34	-	2	-0.48459 Hartree
35	-	2	-0.47830 Hartree
36	-	2	-0.46806 Hartree
37	-	2	-0.45531 Hartree
38	-	2	-0.44612 Hartree
39	-	2	-0.43689 Hartree
40	-	2	-0.41522 Hartree
41	-	2	-0.40148 Hartree
42	-	2	-0.38964 Hartree
43	-	2	-0.38063 Hartree
44	-	2	-0.37471 Hartree
45	-	2	-0.37246 Hartree
46	-	2	-0.31599 Hartree
47	-	2	-0.31028 Hartree
48	-	2	-0.30799 Hartree
49	-	2	-0.28905 Hartree
50	-	2	-0.28363 Hartree
51	-	2	-0.27318 Hartree
52	-	2	-0.27028 Hartree
53	-	0	-0.12023 Hartree
54	-	0	-0.04298 Hartree
55	-	0	-0.02745 Hartree
56	-	0	0.03013 Hartree
57	-	0	0.03421 Hartree
58	-	0	0.07426 Hartree
59	-	0	0.09879 Hartree
60	-	0	0.10912 Hartree
61	-	0	0.11534 Hartree
62	-	0	0.12652 Hartree
63	-	0	0.13869 Hartree
64	-	0	0.14083 Hartree
65	-	0	0.14713 Hartree
66	-	0	0.15985 Hartree
67	-	0	0.16964 Hartree
68	-	0	0.17630 Hartree
69	-	0	0.18633 Hartree
70	-	0	0.19099 Hartree
71	-	0	0.20912 Hartree
72	-	0	0.21446 Hartree
73	-	0	0.23459 Hartree
74	-	0	0.26428 Hartree
75	-	0	0.29171 Hartree
76	-	0	0.31845 Hartree
77	-	0	0.32515 Hartree
78	-	0	0.37195 Hartree
79	-	0	0.41990 Hartree
80	-	0	0.43544 Hartree
81	-	0	0.45974 Hartree
82	-	0	0.46621 Hartree
83	-	0	0.47713 Hartree
84	-	0	0.48486 Hartree
85	-	0	0.49149 Hartree
86	-	0	0.50165 Hartree
87	-	0	0.50838 Hartree
88	-	0	0.52978 Hartree
89	-	0	0.53724 Hartree
90	-	0	0.54324 Hartree
91	-	0	0.55569 Hartree
92	-	0	0.56570 Hartree
93	-	0	0.57322 Hartree
94	-	0	0.58497 Hartree
95	-	0	0.59394 Hartree
96	-	0	0.60855 Hartree
97	-	0	0.62829 Hartree
98	-	0	0.66075 Hartree
99	-	0	0.66809 Hartree
100	-	0	0.68561 Hartree
101	-	0	0.70033 Hartree
102	-	0	0.71815 Hartree
103	-	0	0.72865 Hartree
104	-	0	0.75949 Hartree
105	-	0	0.77477 Hartree
106	-	0	0.78193 Hartree
107	-	0	0.78658 Hartree
108	-	0	0.81406 Hartree
109	-	0	0.82451 Hartree
110	-	0	0.83820 Hartree
111	-	0	0.84649 Hartree
112	-	0	0.84738 Hartree
113	-	0	0.86576 Hartree
114	-	0	0.87689 Hartree
115	-	0	0.87890 Hartree
116	-	0	0.89156 Hartree
117	-	0	0.90377 Hartree
118	-	0	0.90974 Hartree
119	-	0	0.93667 Hartree
120	-	0	0.93900 Hartree
121	-	0	0.94190 Hartree
122	-	0	0.95005 Hartree
123	-	0	0.95327 Hartree
124	-	0	0.96640 Hartree
125	-	0	0.97563 Hartree
126	-	0	0.98350 Hartree
127	-	0	0.99843 Hartree
128	-	0	1.02715 Hartree
129	-	0	1.04888 Hartree
130	-	0	1.06327 Hartree
131	-	0	1.09158 Hartree
132	-	0	1.10023 Hartree
133	-	0	1.11885 Hartree
134	-	0	1.14477 Hartree
135	-	0	1.16673 Hartree
136	-	0	1.18423 Hartree
137	-	0	1.22393 Hartree
138	-	0	1.25179 Hartree
139	-	0	1.28551 Hartree
140	-	0	1.30510 Hartree
141	-	0	1.35726 Hartree
142	-	0	1.36630 Hartree
143	-	0	1.39149 Hartree
144	-	0	1.39911 Hartree
145	-	0	1.41519 Hartree
146	-	0	1.43269 Hartree
147	-	0	1.44285 Hartree
148	-	0	1.46223 Hartree
149	-	0	1.47311 Hartree
150	-	0	1.53165 Hartree
151	-	0	1.55789 Hartree
152	-	0	1.62861 Hartree
153	-	0	1.65521 Hartree
154	-	0	1.67428 Hartree
155	-	0	1.71435 Hartree
156	-	0	1.72522 Hartree
157	-	0	1.74623 Hartree
158	-	0	1.76056 Hartree
159	-	0	1.77579 Hartree
160	-	0	1.79088 Hartree
161	-	0	1.82406 Hartree
162	-	0	1.83140 Hartree
163	-	0	1.85346 Hartree
164	-	0	1.86638 Hartree
165	-	0	1.88314 Hartree
166	-	0	1.89294 Hartree
167	-	0	1.92523 Hartree
168	-	0	1.92914 Hartree
169	-	0	1.94437 Hartree
170	-	0	1.97425 Hartree
171	-	0	1.97942 Hartree
172	-	0	2.00304 Hartree
173	-	0	2.05232 Hartree
174	-	0	2.07027 Hartree
175	-	0	2.07405 Hartree
176	-	0	2.09310 Hartree
177	-	0	2.11824 Hartree
178	-	0	2.12821 Hartree
179	-	0	2.18283 Hartree
180	-	0	2.21799 Hartree
181	-	0	2.22506 Hartree
182	-	0	2.22942 Hartree
183	-	0	2.24757 Hartree
184	-	0	2.25950 Hartree
185	-	0	2.28244 Hartree
186	-	0	2.32934 Hartree
187	-	0	2.35952 Hartree
188	-	0	2.37328 Hartree
189	-	0	2.38409 Hartree
190	-	0	2.45506 Hartree
191	-	0	2.48497 Hartree
192	-	0	2.50775 Hartree
193	-	0	2.54905 Hartree
194	-	0	2.58424 Hartree
195	-	0	2.59090 Hartree
196	-	0	2.60663 Hartree
197	-	0	2.67703 Hartree
198	-	0	2.71639 Hartree
199	-	0	2.77845 Hartree
200	-	0	2.79145 Hartree
201	-	0	2.82623 Hartree
202	-	0	2.87895 Hartree
203	-	0	2.90092 Hartree
204	-	0	2.95885 Hartree
205	-	0	3.09473 Hartree
206	-	0	3.29953 Hartree
207	-	0	3.54959 Hartree
208	-	0	3.77308 Hartree
209	-	0	3.86149 Hartree
210	-	0	4.03588 Hartree
211	-	0	4.07216 Hartree
212	-	0	4.11231 Hartree
213	-	0	4.15068 Hartree
214	-	0	4.27251 Hartree
215	-	0	4.28826 Hartree
216	-	0	4.30398 Hartree
217	-	0	4.37267 Hartree
218	-	0	4.53326 Hartree
219	-	0	4.67160 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.06286
2	C	-0.68240
3	H	0.24998
4	H	0.23296
5	H	0.25230
6	C	-0.66999
7	H	0.24411
8	H	0.24615
9	H	0.24226
10	C	-0.01436
11	C	-0.21913
12	C	-0.20072
13	C	0.07480
14	C	-0.18527
15	C	-0.23389
16	H	0.25107
17	H	0.27799
18	N	0.40448
19	O	-0.29993
20	O	-0.41213
21	H	0.27117
22	H	0.26113
23	Cl	-0.02774

Natural Atomic Orbitals

Display Range		- / 219
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998880560	-10.151268750 Hartree
2	C1 Val(2S)	0.961058685	-0.297213592 Hartree
3	C1 Ryd(3S)	0.000891081	1.467385539 Hartree
4	C1 Ryd(4S)	0.000032875	4.308175471 Hartree
5	C1 Val(2p)	1.039582329	-0.150400375 Hartree
6	C1 Ryd(3p)	0.005121128	0.696164999 Hartree
7	C1 Val(2p)	0.998252557	-0.176311108 Hartree
8	C1 Ryd(3p)	0.007585449	0.868599324 Hartree
9	C1 Val(2p)	1.040023949	-0.164545872 Hartree
10	C1 Ryd(3p)	0.005169933	0.760694966 Hartree
11	C1 Ryd(3d)	0.001067048	2.059751396 Hartree
12	C1 Ryd(3d)	0.001068986	1.956479803 Hartree
13	C1 Ryd(3d)	0.001675110	2.040747106 Hartree
14	C1 Ryd(3d)	0.001323430	2.209678238 Hartree
15	C1 Ryd(3d)	0.001124822	2.185873063 Hartree
16	C2 Cor(1S)	1.999337994	-10.068458509 Hartree
17	C2 Val(2S)	1.096265781	-0.283038141 Hartree
18	C2 Ryd(3S)	0.000716910	1.324081743 Hartree
19	C2 Ryd(4S)	0.000017889	4.194573360 Hartree
20	C2 Val(2p)	1.251317448	-0.115304740 Hartree
21	C2 Ryd(3p)	0.003090091	0.783090435 Hartree
22	C2 Val(2p)	1.091175221	-0.107753891 Hartree
23	C2 Ryd(3p)	0.002051413	0.544646827 Hartree
24	C2 Val(2p)	1.232518675	-0.112199717 Hartree
25	C2 Ryd(3p)	0.002604201	0.666802144 Hartree
26	C2 Ryd(3d)	0.000456736	1.957871969 Hartree
27	C2 Ryd(3d)	0.000438686	1.937565330 Hartree
28	C2 Ryd(3d)	0.000697152	2.056891407 Hartree
29	C2 Ryd(3d)	0.000846060	2.173082070 Hartree
30	C2 Ryd(3d)	0.000866634	2.122233088 Hartree
31	H3 Val(1S)	0.748874519	0.074134369 Hartree
32	H3 Ryd(2S)	0.001146605	0.652887317 Hartree
33	H4 Val(1S)	0.766160598	0.054810949 Hartree
34	H4 Ryd(2S)	0.000879664	0.710823988 Hartree
35	H5 Val(1S)	0.746682113	0.078411312 Hartree
36	H5 Ryd(2S)	0.001020828	0.632111650 Hartree
37	C6 Cor(1S)	1.999314915	-10.069969826 Hartree
38	C6 Val(2S)	1.100555860	-0.282369604 Hartree
39	C6 Ryd(3S)	0.000766249	1.292817593 Hartree
40	C6 Ryd(4S)	0.000016737	4.198912147 Hartree
41	C6 Val(2p)	1.237964752	-0.110013314 Hartree
42	C6 Ryd(3p)	0.002196434	0.673792969 Hartree
43	C6 Val(2p)	1.254201962	-0.110747891 Hartree
44	C6 Ryd(3p)	0.002823233	0.674991745 Hartree
45	C6 Val(2p)	1.066999997	-0.104995087 Hartree
46	C6 Ryd(3p)	0.001842805	0.543401220 Hartree
47	C6 Ryd(3d)	0.000453701	1.943406566 Hartree
48	C6 Ryd(3d)	0.000393240	1.942546027 Hartree
49	C6 Ryd(3d)	0.000762669	2.081197703 Hartree
50	C6 Ryd(3d)	0.001032957	2.156013943 Hartree
51	C6 Ryd(3d)	0.000665217	2.130530321 Hartree
52	H7 Val(1S)	0.754896624	0.073273136 Hartree
53	H7 Ryd(2S)	0.000991156	0.654314353 Hartree
54	H8 Val(1S)	0.752729591	0.073869845 Hartree
55	H8 Ryd(2S)	0.001115522	0.638566328 Hartree
56	H9 Val(1S)	0.756891694	0.066023818 Hartree
57	H9 Ryd(2S)	0.000846678	0.639078732 Hartree
58	C10 Cor(1S)	1.998989974	-10.094409280 Hartree
59	C10 Val(2S)	0.893329355	-0.193652712 Hartree
60	C10 Ryd(3S)	0.001659804	1.047564546 Hartree
61	C10 Ryd(4S)	0.000040432	4.261631510 Hartree
62	C10 Val(2p)	1.057055406	-0.092862984 Hartree
63	C10 Ryd(3p)	0.005168034	1.145867878 Hartree
64	C10 Val(2p)	1.091535094	-0.092959493 Hartree
65	C10 Ryd(3p)	0.004949133	0.949952667 Hartree
66	C10 Val(2p)	0.955579813	-0.134543318 Hartree
67	C10 Ryd(3p)	0.003062538	0.707649609 Hartree
68	C10 Ryd(3d)	0.000750471	2.416584494 Hartree
69	C10 Ryd(3d)	0.000522505	1.914391588 Hartree
70	C10 Ryd(3d)	0.000570122	1.916478723 Hartree
71	C10 Ryd(3d)	0.000736176	2.341668140 Hartree
72	C10 Ryd(3d)	0.000407358	2.242803311 Hartree
73	C11 Cor(1S)	1.999055998	-10.088402387 Hartree
74	C11 Val(2S)	0.967569766	-0.211702409 Hartree
75	C11 Ryd(3S)	0.000663068	1.103489367 Hartree
76	C11 Ryd(4S)	0.000038748	4.087696892 Hartree
77	C11 Val(2p)	1.091672168	-0.080640444 Hartree
78	C11 Ryd(3p)	0.004510323	0.866771538 Hartree
79	C11 Val(2p)	1.156469304	-0.085898262 Hartree
80	C11 Ryd(3p)	0.004788030	0.948535095 Hartree
81	C11 Val(2p)	0.991078867	-0.136949889 Hartree
82	C11 Ryd(3p)	0.000550804	0.621312626 Hartree
83	C11 Ryd(3d)	0.000829794	2.308825771 Hartree
84	C11 Ryd(3d)	0.000437668	1.860863941 Hartree
85	C11 Ryd(3d)	0.000378843	1.855010881 Hartree
86	C11 Ryd(3d)	0.000656499	2.371870111 Hartree
87	C11 Ryd(3d)	0.000433509	2.240905540 Hartree
88	C12 Cor(1S)	1.999052114	-10.098622579 Hartree
89	C12 Val(2S)	0.978874684	-0.223583027 Hartree
90	C12 Ryd(3S)	0.000663124	1.133482087 Hartree
91	C12 Ryd(4S)	0.000035728	4.055215604 Hartree
92	C12 Val(2p)	1.082866299	-0.081176648 Hartree
93	C12 Ryd(3p)	0.004626909	0.795666974 Hartree
94	C12 Val(2p)	1.172468504	-0.095270163 Hartree
95	C12 Ryd(3p)	0.004731845	0.996508984 Hartree
96	C12 Val(2p)	0.954009841	-0.138945052 Hartree
97	C12 Ryd(3p)	0.000604085	0.604151463 Hartree
98	C12 Ryd(3d)	0.000870686	2.322606332 Hartree
99	C12 Ryd(3d)	0.000514353	1.873801641 Hartree
100	C12 Ryd(3d)	0.000378805	1.822285266 Hartree
101	C12 Ryd(3d)	0.000570944	2.350524682 Hartree
102	C12 Ryd(3d)	0.000448234	2.239602685 Hartree
103	C13 Cor(1S)	1.998754647	-10.150080655 Hartree
104	C13 Val(2S)	0.898376837	-0.220730152 Hartree
105	C13 Ryd(3S)	0.000868053	0.951701534 Hartree
106	C13 Ryd(4S)	0.000053785	4.138674074 Hartree
107	C13 Val(2p)	0.841252789	-0.092061224 Hartree
108	C13 Ryd(3p)	0.005336084	0.955405342 Hartree
109	C13 Val(2p)	1.094077036	-0.099250092 Hartree
110	C13 Ryd(3p)	0.006807385	1.015185021 Hartree
111	C13 Val(2p)	1.075169093	-0.156696515 Hartree
112	C13 Ryd(3p)	0.000791686	0.648470983 Hartree
113	C13 Ryd(3d)	0.000674448	2.414291203 Hartree
114	C13 Ryd(3d)	0.000440495	1.852065610 Hartree
115	C13 Ryd(3d)	0.000629219	1.892496475 Hartree
116	C13 Ryd(3d)	0.001472853	2.324783433 Hartree
117	C13 Ryd(3d)	0.000499365	2.249535157 Hartree
118	C14 Cor(1S)	1.999059317	-10.096824916 Hartree
119	C14 Val(2S)	0.979560215	-0.221603964 Hartree
120	C14 Ryd(3S)	0.000732480	1.151780458 Hartree
121	C14 Ryd(4S)	0.000034768	4.046903204 Hartree
122	C14 Val(2p)	1.097382839	-0.078668734 Hartree
123	C14 Ryd(3p)	0.004792364	0.841196854 Hartree
124	C14 Val(2p)	1.156199566	-0.091597615 Hartree
125	C14 Ryd(3p)	0.004892611	0.952175485 Hartree
126	C14 Val(2p)	0.939276468	-0.136500947 Hartree
127	C14 Ryd(3p)	0.000567040	0.609140238 Hartree
128	C14 Ryd(3d)	0.000857929	2.321954923 Hartree
129	C14 Ryd(3d)	0.000495286	1.859371393 Hartree
130	C14 Ryd(3d)	0.000401547	1.837150214 Hartree
131	C14 Ryd(3d)	0.000576118	2.356988795 Hartree
132	C14 Ryd(3d)	0.000437720	2.244890634 Hartree
133	C15 Cor(1S)	1.999054489	-10.088512179 Hartree
134	C15 Val(2S)	0.964286383	-0.211434910 Hartree
135	C15 Ryd(3S)	0.000624086	1.083402012 Hartree
136	C15 Ryd(4S)	0.000041413	4.106930635 Hartree
137	C15 Val(2p)	1.080001501	-0.081546584 Hartree
138	C15 Ryd(3p)	0.003645094	0.896248903 Hartree
139	C15 Val(2p)	1.170374555	-0.089619131 Hartree
140	C15 Ryd(3p)	0.004705297	1.001457998 Hartree
141	C15 Val(2p)	1.007905261	-0.139951989 Hartree
142	C15 Ryd(3p)	0.000527985	0.617283915 Hartree
143	C15 Ryd(3d)	0.000803645	2.322651133 Hartree
144	C15 Ryd(3d)	0.000432579	1.877565510 Hartree
145	C15 Ryd(3d)	0.000349904	1.838824720 Hartree
146	C15 Ryd(3d)	0.000698804	2.380064106 Hartree
147	C15 Ryd(3d)	0.000443336	2.236422900 Hartree
148	H16 Val(1S)	0.748133157	0.065200538 Hartree
149	H16 Ryd(2S)	0.000795641	0.630606939 Hartree
150	H17 Val(1S)	0.720374000	0.087925298 Hartree
151	H17 Ryd(2S)	0.001638561	0.570481655 Hartree
152	N18 Cor(1S)	1.999498468	-14.442683468 Hartree
153	N18 Val(2S)	1.226274313	-0.606089172 Hartree
154	N18 Ryd(3S)	0.003614255	1.318975550 Hartree
155	N18 Ryd(4S)	0.000170521	3.692616843 Hartree
156	N18 Val(2p)	1.163096558	-0.278371846 Hartree
157	N18 Ryd(3p)	0.008662066	0.930805208 Hartree
158	N18 Val(2p)	1.001077253	-0.260261280 Hartree
159	N18 Ryd(3p)	0.013156028	1.107039857 Hartree
160	N18 Val(2p)	1.166080077	-0.303951355 Hartree
161	N18 Ryd(3p)	0.001419457	0.744597678 Hartree
162	N18 Ryd(3d)	0.003141172	2.375109094 Hartree
163	N18 Ryd(3d)	0.000958092	1.829685790 Hartree
164	N18 Ryd(3d)	0.003725210	1.929626376 Hartree
165	N18 Ryd(3d)	0.003959166	2.338820803 Hartree
166	N18 Ryd(3d)	0.000685589	2.237765276 Hartree
167	O19 Cor(1S)	1.999835986	-19.003332511 Hartree
168	O19 Val(2S)	1.761181270	-0.929419371 Hartree
169	O19 Ryd(3S)	0.002347849	1.411656514 Hartree
170	O19 Ryd(4S)	0.000092123	3.261713162 Hartree
171	O19 Val(2p)	1.754843105	-0.300830731 Hartree
172	O19 Ryd(3p)	0.002077382	1.057116591 Hartree
173	O19 Val(2p)	1.381160837	-0.285126070 Hartree
174	O19 Ryd(3p)	0.001030502	1.057859963 Hartree
175	O19 Val(2p)	1.389177808	-0.288205203 Hartree
176	O19 Ryd(3p)	0.001527000	0.946596387 Hartree
177	O19 Ryd(3d)	0.001447863	2.492566328 Hartree
178	O19 Ryd(3d)	0.000823469	1.844089529 Hartree
179	O19 Ryd(3d)	0.002095332	2.015594267 Hartree
180	O19 Ryd(3d)	0.001851219	2.344328158 Hartree
181	O19 Ryd(3d)	0.000434257	2.056497991 Hartree
182	O20 Cor(1S)	1.999942582	-19.012898395 Hartree
183	O20 Val(2S)	1.885160354	-0.924031973 Hartree
184	O20 Ryd(3S)	0.002375775	1.348393856 Hartree
185	O20 Ryd(4S)	0.000044322	3.398997031 Hartree
186	O20 Val(2p)	1.657412230	-0.248071118 Hartree
187	O20 Ryd(3p)	0.000782723	1.064543786 Hartree
188	O20 Val(2p)	1.341520283	-0.229886237 Hartree
189	O20 Ryd(3p)	0.000769555	1.041807898 Hartree
190	O20 Val(2p)	1.519752264	-0.248432880 Hartree
191	O20 Ryd(3p)	0.000622737	0.974447352 Hartree
192	O20 Ryd(3d)	0.001262283	2.417248773 Hartree
193	O20 Ryd(3d)	0.000511132	1.888304330 Hartree
194	O20 Ryd(3d)	0.000765459	1.949922632 Hartree
195	O20 Ryd(3d)	0.000816981	2.210516932 Hartree
196	O20 Ryd(3d)	0.000386473	2.020200269 Hartree
197	H21 Val(1S)	0.727419599	0.079782865 Hartree
198	H21 Ryd(2S)	0.001408661	0.562812514 Hartree
199	H22 Val(1S)	0.737643369	0.073717834 Hartree
200	H22 Ryd(2S)	0.001223438	0.575677157 Hartree
201	Cl23 Cor(1S)	1.999999830	-100.101089932 Hartree
202	Cl23 Cor(2S)	1.999777922	-10.570206909 Hartree
203	Cl23 Val(3S)	1.828778072	-1.016429675 Hartree
204	Cl23 Ryd(4S)	0.002934837	0.575226118 Hartree
205	Cl23 Ryd(5S)	0.000005046	4.263740945 Hartree
206	Cl23 Cor(2p)	1.999975300	-7.216612072 Hartree
207	Cl23 Val(3p)	1.844117017	-0.316373134 Hartree
208	Cl23 Ryd(4p)	0.002008835	0.515747184 Hartree
209	Cl23 Cor(2p)	1.999936625	-7.219294311 Hartree
210	Cl23 Val(3p)	1.584721552	-0.298592023 Hartree
211	Cl23 Ryd(4p)	0.003036397	0.493976751 Hartree
212	Cl23 Cor(2p)	1.999963061	-7.217560943 Hartree
213	Cl23 Val(3p)	1.751451213	-0.309550481 Hartree
214	Cl23 Ryd(4p)	0.002492170	0.491941710 Hartree
215	Cl23 Ryd(3d)	0.001865071	1.026331096 Hartree
216	Cl23 Ryd(3d)	0.001176291	0.976502287 Hartree
217	Cl23 Ryd(3d)	0.002827678	1.054151172 Hartree
218	Cl23 Ryd(3d)	0.001557729	0.977584643 Hartree
219	Cl23 Ryd(3d)	0.001114254	0.999570539 Hartree

Natural Hybrid Orbitals

Display Range		- / 219
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.54%)p2.63(72.42%)d0.00(0.04%)	1.049890486	-0.174603052 Hartree
2	BD(1)C2(C1) 2s(26.71%)p2.74(73.25%)d0.00(0.04%)	0.958422527	-0.128229817 Hartree
3	BD(1)C1(C6) 1s(27.35%)p2.65(72.61%)d0.00(0.04%)	1.053182610	-0.176535342 Hartree
4	BD(1)C6(C1) 6s(26.86%)p2.72(73.09%)d0.00(0.04%)	0.950518044	-0.127554636 Hartree
5	BD(1)C1(C10) 1s(26.96%)p2.71(72.98%)d0.00(0.06%)	1.014770699	-0.157706667 Hartree
6	BD(1)C10(C1) 10s(31.15%)p2.21(68.81%)d0.00(0.04%)	1.004611660	-0.145825686 Hartree
7	BD(1)C1(Cl23) 1s(18.15%)p4.50(81.65%)d0.01(0.19%)	0.924306954	-0.265916971 Hartree
8	BD(1)Cl23(C1) 23s(18.59%)p4.36(80.97%)d0.02(0.44%)	1.100939302	-0.331437391 Hartree
9	BD(1)C2(H3) 2s(24.21%)p3.13(75.73%)d0.00(0.06%)	1.246288388	-0.158139644 Hartree
10	BD(1)H3(C2) 3s(100.00%)	0.748873775	0.074724033 Hartree
11	BD(1)C2(H4) 2s(24.43%)p3.09(75.51%)d0.00(0.07%)	1.223628514	-0.159663018 Hartree
12	BD(1)H4(C2) 4s(100.00%)	0.766159917	0.055362990 Hartree
13	BD(1)C2(H5) 2s(24.57%)p3.07(75.37%)d0.00(0.06%)	1.248186965	-0.156117449 Hartree
14	BD(1)H5(C2) 5s(100.00%)	0.746681416	0.078977597 Hartree
15	BD(1)C6(H7) 6s(24.33%)p3.11(75.61%)d0.00(0.06%)	1.239702022	-0.153887418 Hartree
16	BD(1)H7(C6) 7s(100.00%)	0.754896257	0.073681838 Hartree
17	BD(1)C6(H8) 6s(24.26%)p3.12(75.68%)d0.00(0.06%)	1.241023672	-0.154327316 Hartree
18	BD(1)H8(C6) 8s(100.00%)	0.752728393	0.074610995 Hartree
19	BD(1)C6(H9) 6s(24.49%)p3.08(75.45%)d0.00(0.06%)	1.232862926	-0.156571336 Hartree
20	BD(1)H9(C6) 9s(100.00%)	0.756891203	0.066493979 Hartree
21	BD(1)C10(C11) 10s(34.26%)p1.92(65.70%)d0.00(0.04%)	1.022115621	-0.114288665 Hartree
22	BD(1)C11(C10) 11s(34.49%)p1.90(65.47%)d0.00(0.04%)	0.977343225	-0.085517544 Hartree
23	BD(1)C10(C15) 10s(34.54%)p1.89(65.42%)d0.00(0.04%)	1.018823185	-0.113361734 Hartree
24	BD(1)C15(C10) 15s(34.25%)p1.92(65.71%)d0.00(0.04%)	0.979241009	-0.088878580 Hartree
25	BD(2)C10(C15) 10s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.953907642	-0.134760939 Hartree
26	BD(2)C15(C10) 15s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.006481083	-0.140531797 Hartree
27	BD(1)C11(C12) 11s(34.38%)p1.91(65.58%)d0.00(0.04%)	0.989567153	-0.097966479 Hartree
28	BD(1)C12(C11) 12s(35.51%)p1.81(64.45%)d0.00(0.04%)	0.998364359	-0.098421387 Hartree
29	BD(2)C11(C12) 11s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.987773847	-0.137317710 Hartree
30	BD(2)C12(C11) 12s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.950903901	-0.139514859 Hartree
31	BD(1)C11(H22) 11s(31.08%)p2.22(68.86%)d0.00(0.05%)	1.255827417	-0.178708936 Hartree
32	BD(1)H22(C11) 22s(100.00%)	0.737639055	0.075028141 Hartree
33	BD(1)C12(C13) 12s(33.73%)p1.96(66.22%)d0.00(0.05%)	0.977507448	-0.102803923 Hartree
34	BD(1)C13(C12) 13s(38.00%)p1.63(61.97%)d0.00(0.04%)	1.020279802	-0.125078195 Hartree
35	BD(1)C12(H21) 12s(30.72%)p2.25(69.23%)d0.00(0.05%)	1.265238880	-0.182308154 Hartree
36	BD(1)H21(C12) 21s(100.00%)	0.727414212	0.081260210 Hartree
37	BD(1)C13(C14) 13s(37.80%)p1.64(62.16%)d0.00(0.04%)	1.021916720	-0.123788981 Hartree
38	BD(1)C14(C13) 14s(33.76%)p1.96(66.19%)d0.00(0.05%)	0.976739156	-0.100396116 Hartree
39	BD(2)C13(C14) 13s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.075019904	-0.158288796 Hartree
40	BD(2)C14(C13) 14s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.934359055	-0.136136626 Hartree
41	BD(1)C13(N18) 13s(24.10%)p3.14(75.76%)d0.01(0.14%)	0.793971506	-0.150655157 Hartree
42	BD(1)N18(C13) 18s(39.20%)p1.55(60.74%)d0.00(0.05%)	1.280571921	-0.422525525 Hartree
43	BD(1)C14(C15) 14s(35.28%)p1.83(64.68%)d0.00(0.04%)	0.993395230	-0.094042719 Hartree
44	BD(1)C15(C14) 15s(34.57%)p1.89(65.39%)d0.00(0.04%)	0.995140960	-0.099095792 Hartree
45	BD(1)C14(H17) 14s(30.93%)p2.23(69.02%)d0.00(0.05%)	1.271743541	-0.180804528 Hartree
46	BD(1)H17(C14) 17s(100.00%)	0.720367054	0.089613954 Hartree
47	BD(1)C15(H16) 15s(31.12%)p2.21(68.83%)d0.00(0.05%)	1.245442465	-0.178555657 Hartree
48	BD(1)H16(C15) 16s(100.00%)	0.748132285	0.065782605 Hartree
49	BD(1)N18(O19) 18s(32.02%)p2.12(67.84%)d0.00(0.14%)	0.972689619	-0.322882780 Hartree
50	BD(1)O19(N18) 19s(23.91%)p3.18(75.94%)d0.01(0.15%)	1.054758796	-0.367869062 Hartree
51	BD(2)N18(O19) 18s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.168122153	-0.300614542 Hartree
52	BD(2)O19(N18) 19s(0.00%)p1.00(99.76%)d0.00(0.24%)	1.388590575	-0.286640537 Hartree
53	BD(1)N18(O20) 18s(28.66%)p2.49(71.27%)d0.00(0.08%)	1.144609437	-0.386915016 Hartree
54	BD(1)O20(N18) 20s(10.05%)p8.94(89.79%)d0.02(0.17%)	0.944826851	-0.251799241 Hartree
55	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998883548	-10.151034279 Hartree
56	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999339744	-10.068357303 Hartree
57	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999316962	-10.069823438 Hartree
58	CR(1)C10 s(100.00%)p0.00(0.00%)	1.998988460	-10.094766578 Hartree
59	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999059564	-10.088738550 Hartree
60	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999053287	-10.099025160 Hartree
61	CR(1)C13 s(100.00%)	1.998752011	-10.150582391 Hartree
62	CR(1)C14 s(100.00%)p0.00(0.00%)	1.999060597	-10.097215087 Hartree
63	CR(1)C15 s(100.00%)p0.00(0.00%)	1.999057681	-10.088842666 Hartree
64	CR(1)N18 s(100.00%)p0.00(0.00%)	1.999500540	-14.442640593 Hartree
65	CR(1)O19 s(100.00%)p0.00(0.00%)	1.999834902	-19.004354026 Hartree
66	CR(1)O20 s(100.00%)	1.999942357	-19.013329176 Hartree
67	CR(1)Cl23 s(100.00%)	1.999999830	-100.101084729 Hartree
68	CR(2)Cl23 s(100.00%)p0.00(0.00%)	1.999776189	-10.570699343 Hartree
69	CR(3)Cl23 s(0.00%)p1.00(100.00%)	1.999975240	-7.216602235 Hartree
70	CR(4)Cl23 s(0.00%)p1.00(100.00%)	1.999936497	-7.219251091 Hartree
71	CR(5)Cl23 s(0.00%)p1.00(100.00%)	1.999962997	-7.217545627 Hartree
72	LP(1)O19 s(75.95%)p0.32(24.05%)d0.00(0.00%)	1.981959702	-0.825680755 Hartree
73	LP(2)O19 s(0.29%)p99.99(99.61%)d0.33(0.10%)	1.869448048	-0.308098494 Hartree
74	LP(1)O20 s(90.09%)p0.11(9.91%)d0.00(0.00%)	1.988344068	-0.874732811 Hartree
75	LP(2)O20 s(0.03%)p99.99(99.94%)d1.29(0.03%)	1.947111596	-0.264539178 Hartree
76	LP(3)O20 s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.528595482	-0.249262272 Hartree
77	LP(1)Cl23 s(81.49%)p0.23(18.50%)d0.00(0.01%)	1.992219877	-0.941517043 Hartree
78	LP(2)Cl23 s(0.10%)p99.99(99.89%)d0.17(0.02%)	1.967411864	-0.324724180 Hartree
79	LP(3)Cl23 s(0.01%)p99.99(99.97%)d1.69(0.02%)	1.960688754	-0.324144102 Hartree
80	RY*(1)C1 s(1.67%)p56.78(94.86%)d2.07(3.47%)	0.007901839	0.901486474 Hartree
81	RY*(2)C1 s(1.29%)p70.57(91.16%)d5.85(7.55%)	0.005528108	0.804441465 Hartree
82	RY*(3)C1 s(2.05%)p44.90(92.22%)d2.79(5.72%)	0.005196346	0.839658612 Hartree
83	RY*(4)C1 s(7.88%)p0.44(3.46%)d11.25(88.65%)	0.000890637	1.902305006 Hartree
84	RY*(5)C1 s(0.26%)p20.13(5.23%)d99.99(94.51%)	0.000652291	1.873008878 Hartree
85	RY*(6)C1 s(6.50%)p0.10(0.63%)d14.28(92.87%)	0.000537184	2.159910818 Hartree
86	RY*(7)C1 s(0.55%)p7.36(4.03%)d99.99(95.42%)	0.000487857	2.190086901 Hartree
87	RY*(8)C1 s(6.40%)p0.76(4.84%)d13.87(88.76%)	0.000385016	1.935040192 Hartree
88	RY*(9)C1 s(73.97%)p0.05(3.88%)d0.30(22.15%)	0.000232195	1.686022865 Hartree
89	RY*(10)C1 s(99.40%)p0.00(0.03%)d0.01(0.57%)	0.000012171	4.247645309 Hartree
90	RY*(1)C2 s(0.70%)p99.99(92.68%)d9.47(6.62%)	0.002828175	0.837780070 Hartree
91	RY*(2)C2 s(0.09%)p99.99(95.41%)d50.21(4.50%)	0.002290261	0.816039636 Hartree
92	RY*(3)C2 s(56.41%)p0.71(40.17%)d0.06(3.42%)	0.001008058	1.098231037 Hartree
93	RY*(4)C2 s(14.45%)p2.78(40.25%)d3.13(45.29%)	0.000201097	1.350161810 Hartree
94	RY*(5)C2 s(30.57%)p0.66(20.05%)d1.61(49.37%)	0.000106854	1.819649360 Hartree
95	RY*(6)C2 s(1.27%)p5.78(7.32%)d72.24(91.42%)	0.000046371	1.915721701 Hartree
96	RY*(7)C2 s(0.17%)p2.71(0.46%)d99.99(99.36%)	0.000012812	1.920969850 Hartree
97	RY*(8)C2 s(3.43%)p0.37(1.27%)d27.81(95.31%)	0.000018862	2.187058112 Hartree
98	RY*(9)C2 s(1.07%)p0.30(0.32%)d92.20(98.61%)	0.000021308	1.988839612 Hartree
99	RY*(10)C2 s(91.92%)p0.02(2.21%)d0.06(5.87%)	0.000000955	3.810139420 Hartree
100	RY*(1)H3 s(100.00%)	0.001147349	0.652297653 Hartree
101	RY*(1)H4 s(100.00%)	0.000880346	0.710271948 Hartree
102	RY*(1)H5 s(100.00%)	0.001021525	0.631545364 Hartree
103	RY*(1)C6 s(0.45%)p99.99(95.42%)d9.18(4.13%)	0.002835524	0.751964395 Hartree
104	RY*(2)C6 s(0.07%)p99.99(91.89%)d99.99(8.03%)	0.002303797	0.821967151 Hartree
105	RY*(3)C6 s(65.58%)p0.50(32.68%)d0.03(1.74%)	0.001018477	1.097240046 Hartree
106	RY*(4)C6 s(12.61%)p3.16(39.87%)d3.77(47.52%)	0.000169405	1.386300595 Hartree
107	RY*(5)C6 s(18.13%)p1.54(27.85%)d2.98(54.02%)	0.000133072	1.596829041 Hartree
108	RY*(6)C6 s(5.65%)p1.51(8.55%)d15.19(85.80%)	0.000074185	2.022898040 Hartree
109	RY*(7)C6 s(1.08%)p1.22(1.32%)d90.00(97.60%)	0.000019977	2.180323719 Hartree
110	RY*(8)C6 s(95.59%)p0.02(1.52%)d0.03(2.90%)	0.000001341	3.975483626 Hartree
111	RY*(9)C6 s(0.88%)p1.09(0.96%)d99.99(98.17%)	0.000006870	1.873248930 Hartree
112	RY*(10)C6 s(0.02%)p5.03(0.11%)d99.99(99.87%)	0.000004454	1.915423111 Hartree
113	RY*(1)H7 s(100.00%)	0.000991523	0.653905650 Hartree
114	RY*(1)H8 s(100.00%)	0.001116721	0.637825178 Hartree
115	RY*(1)H9 s(100.00%)	0.000847169	0.638608572 Hartree
116	RY*(1)C10 s(1.46%)p63.85(93.08%)d3.75(5.46%)	0.005204451	1.193628391 Hartree
117	RY*(2)C10 s(0.07%)p99.99(96.33%)d50.40(3.60%)	0.004855025	1.069359681 Hartree
118	RY*(3)C10 s(2.37%)p38.60(91.67%)d2.51(5.96%)	0.003193509	0.786888478 Hartree
119	RY*(4)C10 s(94.97%)p0.04(3.52%)d0.02(1.51%)	0.001455139	1.070233494 Hartree
120	RY*(5)C10 s(0.49%)p0.79(0.38%)d99.99(99.13%)	0.000701465	1.881527543 Hartree
121	RY*(6)C10 s(0.47%)p4.57(2.16%)d99.99(97.36%)	0.000224003	2.272356673 Hartree
122	RY*(7)C10 s(0.04%)p99.99(7.33%)d99.99(92.63%)	0.000126581	1.966412738 Hartree
123	RY*(8)C10 s(0.62%)p8.85(5.47%)d99.99(93.92%)	0.000071971	2.182201918 Hartree
124	RY*(9)C10 s(42.86%)p0.00(0.13%)d1.33(57.01%)	0.000056701	3.192923671 Hartree
125	RY*(10)C10 s(56.69%)p0.00(0.04%)d0.76(43.26%)	0.000020802	3.323635692 Hartree
126	RY*(1)C11 s(0.05%)p99.99(93.91%)d99.99(6.04%)	0.004878233	1.214124308 Hartree
127	RY*(2)C11 s(0.62%)p99.99(97.84%)d2.48(1.54%)	0.003188918	0.748050946 Hartree
128	RY*(3)C11 s(0.17%)p99.99(31.06%)d99.99(68.77%)	0.000545427	1.491457176 Hartree
129	RY*(4)C11 s(9.99%)p5.56(55.55%)d3.45(34.46%)	0.000429677	1.076383280 Hartree
130	RY*(5)C11 s(88.05%)p0.07(6.15%)d0.07(5.81%)	0.000323539	1.079556962 Hartree
131	RY*(6)C11 s(1.79%)p0.86(1.53%)d54.00(96.68%)	0.000096486	2.352011112 Hartree
132	RY*(7)C11 s(60.10%)p0.00(0.24%)d0.66(39.66%)	0.000036448	3.402856092 Hartree
133	RY*(8)C11 s(0.81%)p8.00(6.52%)d99.99(92.67%)	0.000033048	2.152439739 Hartree
134	RY*(9)C11 s(0.05%)p99.99(7.30%)d99.99(92.65%)	0.000014495	1.779149328 Hartree
135	RY*(10)C11 s(38.42%)p0.00(0.04%)d1.60(61.54%)	0.000015914	2.953908647 Hartree
136	RY*(1)C12 s(0.14%)p99.99(94.77%)d35.45(5.09%)	0.004596005	1.182861729 Hartree
137	RY*(2)C12 s(0.01%)p1.00(98.20%)d0.02(1.79%)	0.003401448	0.744737805 Hartree
138	RY*(3)C12 s(0.13%)p99.99(30.04%)d99.99(69.83%)	0.000722141	1.497646243 Hartree
139	RY*(4)C12 s(0.32%)p99.99(63.16%)d99.99(36.51%)	0.000430600	1.042754867 Hartree
140	RY*(5)C12 s(96.38%)p0.00(0.11%)d0.04(3.51%)	0.000325194	1.092810713 Hartree
141	RY*(6)C12 s(2.72%)p0.35(0.95%)d35.45(96.34%)	0.000081617	2.335994225 Hartree
142	RY*(7)C12 s(68.12%)p0.00(0.20%)d0.47(31.68%)	0.000034671	3.565052074 Hartree
143	RY*(8)C12 s(1.99%)p2.97(5.92%)d46.28(92.09%)	0.000038314	2.190187044 Hartree
144	RY*(9)C12 s(1.09%)p6.07(6.64%)d84.38(92.27%)	0.000009402	1.742256783 Hartree
145	RY*(10)C12 s(29.13%)p0.01(0.16%)d2.43(70.70%)	0.000008889	2.784020249 Hartree
146	RY*(1)C13 s(0.01%)p1.00(98.17%)d0.02(1.82%)	0.007158847	1.050948231 Hartree
147	RY*(2)C13 s(3.31%)p26.86(88.85%)d2.37(7.84%)	0.005085700	1.139804828 Hartree
148	RY*(3)C13 s(95.10%)p0.04(3.74%)d0.01(1.16%)	0.000757508	0.909297027 Hartree
149	RY*(4)C13 s(0.00%)p1.00(15.29%)d5.54(84.70%)	0.000757344	1.673596912 Hartree
150	RY*(5)C13 s(0.20%)p99.99(54.73%)d99.99(45.07%)	0.000683720	1.185881245 Hartree
151	RY*(6)C13 s(0.01%)p1.00(29.83%)d2.35(70.16%)	0.000293823	1.485257619 Hartree
152	RY*(7)C13 s(2.30%)p0.39(0.90%)d42.16(96.80%)	0.000272889	2.400136840 Hartree
153	RY*(8)C13 s(0.36%)p22.96(8.35%)d99.99(91.29%)	0.000191536	2.188487959 Hartree
154	RY*(9)C13 s(68.12%)p0.00(0.18%)d0.47(31.70%)	0.000047774	3.649289652 Hartree
155	RY*(10)C13 s(30.69%)p0.00(0.08%)d2.26(69.23%)	0.000014691	2.749483399 Hartree
156	RY*(1)C14 s(0.31%)p99.99(95.21%)d14.32(4.47%)	0.004747726	1.187943542 Hartree
157	RY*(2)C14 s(0.06%)p99.99(98.17%)d31.10(1.77%)	0.003521505	0.737249963 Hartree
158	RY*(3)C14 s(0.07%)p99.99(25.84%)d99.99(74.09%)	0.000749013	1.552907853 Hartree
159	RY*(4)C14 s(0.42%)p99.99(66.24%)d78.84(33.34%)	0.000425453	1.003590442 Hartree
160	RY*(5)C14 s(95.29%)p0.01(0.59%)d0.04(4.12%)	0.000343821	1.127439504 Hartree
161	RY*(6)C14 s(2.52%)p0.35(0.88%)d38.34(96.60%)	0.000083358	2.302154857 Hartree
162	RY*(7)C14 s(69.28%)p0.00(0.11%)d0.44(30.60%)	0.000036772	3.563991059 Hartree
163	RY*(8)C14 s(1.46%)p3.80(5.54%)d63.88(93.01%)	0.000044783	2.204694983 Hartree
164	RY*(9)C14 s(0.82%)p8.93(7.35%)d99.99(91.82%)	0.000006927	1.734788192 Hartree
165	RY*(10)C14 s(29.81%)p0.01(0.21%)d2.35(69.99%)	0.000009335	2.790190704 Hartree
166	RY*(1)C15 s(0.03%)p99.99(92.86%)d99.99(7.11%)	0.004384919	1.227807121 Hartree
167	RY*(2)C15 s(0.83%)p99.99(96.99%)d2.64(2.18%)	0.002621276	0.844317727 Hartree
168	RY*(3)C15 s(0.94%)p33.31(31.46%)d71.55(67.59%)	0.000587433	1.477715919 Hartree
169	RY*(4)C15 s(19.17%)p2.47(47.39%)d1.74(33.44%)	0.000413151	1.113597674 Hartree
170	RY*(5)C15 s(78.63%)p0.20(15.84%)d0.07(5.53%)	0.000324960	0.997846925 Hartree
171	RY*(6)C15 s(4.48%)p0.41(1.83%)d20.94(93.70%)	0.000090351	2.422686998 Hartree
172	RY*(7)C15 s(56.55%)p0.00(0.22%)d0.76(43.23%)	0.000037152	3.348570053 Hartree
173	RY*(8)C15 s(0.32%)p22.39(7.25%)d99.99(92.42%)	0.000041576	2.175059485 Hartree
174	RY*(9)C15 s(0.28%)p21.61(6.07%)d99.99(93.65%)	0.000016946	1.775625348 Hartree
175	RY*(10)C15 s(38.83%)p0.01(0.20%)d1.57(60.96%)	0.000013368	2.962464280 Hartree
176	RY*(1)H16 s(100.00%)	0.000796513	0.630024873 Hartree
177	RY*(1)H17 s(100.00%)	0.001645507	0.568793000 Hartree
178	RY*(1)N18 s(3.17%)p30.29(95.96%)d0.28(0.88%)	0.012914252	1.046663799 Hartree
179	RY*(2)N18 s(0.42%)p99.74(41.81%)d99.99(57.77%)	0.005807193	1.695174448 Hartree
180	RY*(3)N18 s(0.00%)p1.00(9.74%)d9.27(90.26%)	0.005383370	1.784762295 Hartree
181	RY*(4)N18 s(9.20%)p4.54(41.75%)d5.33(49.05%)	0.003145915	1.744801147 Hartree
182	RY*(5)N18 s(2.92%)p3.39(9.90%)d29.88(87.18%)	0.001246669	2.275639563 Hartree
183	RY*(6)N18 s(0.00%)p1.00(27.93%)d2.58(72.07%)	0.001207771	1.523769169 Hartree
184	RY*(7)N18 s(76.38%)p0.03(2.60%)d0.28(21.02%)	0.000209222	1.585263358 Hartree
185	RY*(8)N18 s(71.93%)p0.11(8.14%)d0.28(19.93%)	0.000084206	2.840984196 Hartree
186	RY*(9)N18 s(0.03%)p99.99(62.54%)d99.99(37.43%)	0.000019158	1.147464902 Hartree
187	RY*(10)N18 s(36.07%)p0.00(0.04%)d1.77(63.89%)	0.000006799	2.844740932 Hartree
188	RY*(1)O19 s(1.14%)p82.95(94.69%)d3.65(4.17%)	0.002512395	1.073076471 Hartree
189	RY*(2)O19 s(0.00%)p1.00(92.35%)d0.08(7.64%)	0.001995113	1.000369947 Hartree
190	RY*(3)O19 s(70.55%)p0.30(21.31%)d0.12(8.14%)	0.000709127	1.638864358 Hartree
191	RY*(4)O19 s(5.52%)p10.76(59.42%)d6.35(35.06%)	0.000060029	1.514246813 Hartree
192	RY*(5)O19 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000025149	1.810978785 Hartree
193	RY*(6)O19 s(17.56%)p1.08(19.03%)d3.61(63.41%)	0.000008154	1.878809828 Hartree
194	RY*(7)O19 s(97.80%)p0.02(1.56%)d0.01(0.64%)	0.000009693	3.303098492 Hartree
195	RY*(8)O19 s(0.00%)p1.00(7.09%)d13.11(92.91%)	0.000000739	1.985916182 Hartree
196	RY*(9)O19 s(7.22%)p0.59(4.25%)d12.27(88.53%)	0.000010714	2.223992758 Hartree
197	RY*(10)O19 s(0.06%)p9.83(0.58%)d99.99(99.36%)	0.000002867	2.044394243 Hartree
198	RY*(1)O20 s(72.08%)p0.34(24.57%)d0.05(3.35%)	0.001627713	1.532705679 Hartree
199	RY*(2)O20 s(0.38%)p99.99(96.24%)d8.77(3.37%)	0.000962435	1.071607701 Hartree
200	RY*(3)O20 s(0.00%)p1.00(94.32%)d0.06(5.68%)	0.000656782	1.005612688 Hartree
201	RY*(4)O20 s(25.30%)p2.94(74.26%)d0.02(0.43%)	0.000014778	0.971445028 Hartree
202	RY*(5)O20 s(2.31%)p0.58(1.33%)d41.67(96.36%)	0.000015427	2.404430613 Hartree
203	RY*(6)O20 s(99.44%)p0.00(0.50%)d0.00(0.06%)	0.000003405	3.395514996 Hartree
204	RY*(7)O20 s(0.04%)p8.22(0.36%)d99.99(99.59%)	0.000010941	1.866875317 Hartree
205	RY*(8)O20 s(0.02%)p99.99(3.09%)d99.99(96.89%)	0.000012225	2.239056528 Hartree
206	RY*(9)O20 s(0.01%)p99.99(5.17%)d99.99(94.82%)	0.000000308	1.913665809 Hartree
207	RY*(10)O20 s(0.24%)p2.50(0.60%)d99.99(99.17%)	0.000000784	1.903810573 Hartree
208	RY*(1)H21 s(100.00%)	0.001414048	0.561335168 Hartree
209	RY*(1)H22 s(100.00%)	0.001227753	0.574366851 Hartree
210	RY*(1)Cl23 s(0.00%)p1.00(55.96%)d0.79(44.04%)	0.002844002	0.669352184 Hartree
211	RY*(2)Cl23 s(0.82%)p64.45(52.85%)d56.50(46.33%)	0.002565895	0.663497074 Hartree
212	RY*(3)Cl23 s(31.25%)p1.78(55.50%)d0.42(13.25%)	0.001110188	0.554651154 Hartree
213	RY*(4)Cl23 s(19.79%)p0.35(6.91%)d3.70(73.30%)	0.000118745	1.027976055 Hartree
214	RY*(5)Cl23 s(1.36%)p13.38(18.15%)d59.34(80.49%)	0.000070909	1.010071268 Hartree
215	RY*(6)Cl23 s(0.84%)p2.93(2.45%)d99.99(96.71%)	0.000072953	0.891020496 Hartree
216	RY*(7)Cl23 s(21.84%)p1.11(24.22%)d2.47(53.94%)	0.000031861	0.744098780 Hartree
217	RY*(8)Cl23 s(24.87%)p1.69(42.09%)d1.33(33.04%)	0.000007470	0.674781442 Hartree
218	RY*(9)Cl23 s(98.73%)p0.00(0.42%)d0.01(0.85%)	0.000000519	4.233019068 Hartree
219	RY*(10)Cl23 s(0.32%)p99.99(42.12%)d99.99(57.56%)	0.000005812	0.887601188 Hartree

Natural Bond Orbitals

Display Range		- / 219
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	2513, 2514	1.981892234	-0.633011427 Hartree
2	BD(1)C1-C6	2515, 2516	1.974655496	-0.632348027 Hartree
3	BD(1)C1-C10	2517, 2518	1.973622914	-0.651443463 Hartree
4	BD(1)C1-Cl23	2519, 2520	1.980534950	-0.723714165 Hartree
5	BD(1)C2-H3	2521, 2522	1.989285348	-0.521825862 Hartree
6	BD(1)C2-H4	2523, 2524	1.980426905	-0.530103331 Hartree
7	BD(1)C2-H5	2525, 2526	1.988714987	-0.521776599 Hartree
8	BD(1)C6-H7	2527, 2528	1.988948634	-0.521526343 Hartree
9	BD(1)C6-H8	2529, 2530	1.987008441	-0.520836408 Hartree
10	BD(1)C6-H9	2531, 2532	1.981672617	-0.524600992 Hartree
11	BD(1)C10-C11	2533, 2534	1.978931774	-0.710646233 Hartree
12	BD(1)C10-C15	2535, 2536	1.976565103	-0.711433392 Hartree
13	BD(2)C10-C15	2537, 2538	1.629519875	-0.273215114 Hartree
14	BD(1)C11-C12	2539, 2540	1.976089331	-0.706626463 Hartree
15	BD(2)C11-C12	2541, 2542	1.655028494	-0.272960392 Hartree
16	BD(1)C11-H22	2543, 2544	1.981581109	-0.549033518 Hartree
17	BD(1)C12-C13	2545, 2546	1.978578669	-0.726361178 Hartree
18	BD(1)C12-H21	2547, 2548	1.981135464	-0.549595764 Hartree
19	BD(1)C13-C14	2549, 2550	1.980152185	-0.723927627 Hartree
20	BD(2)C13-C14	2551, 2552	1.632332068	-0.281877465 Hartree
21	BD(1)C13-N18	2553, 2554	1.988854166	-0.802655973 Hartree
22	BD(1)C14-C15	2555, 2556	1.976316081	-0.706932760 Hartree
23	BD(1)C14-H17	2557, 2558	1.980391420	-0.545698133 Hartree
24	BD(1)C15-H16	2559, 2560	1.981027140	-0.554083128 Hartree
25	BD(1)N18-O19	2561, 2562	1.994699778	-1.055863357 Hartree
26	BD(2)N18-O19	2563, 2564	1.987183793	-0.448576177 Hartree
27	BD(1)N18-O20	2565, 2566	1.990414145	-0.749734152 Hartree
28	CR(1)C1	2567	1.998883548	-10.151034279 Hartree
29	CR(1)C2	2568	1.999339744	-10.068357303 Hartree
30	CR(1)C6	2569	1.999316962	-10.069823438 Hartree
31	CR(1)C10	2570	1.998988460	-10.094766578 Hartree
32	CR(1)C11	2571	1.999059564	-10.088738550 Hartree
33	CR(1)C12	2572	1.999053287	-10.099025160 Hartree
34	CR(1)C13	2573	1.998752011	-10.150582391 Hartree
35	CR(1)C14	2574	1.999060597	-10.097215087 Hartree
36	CR(1)C15	2575	1.999057681	-10.088842666 Hartree
37	CR(1)N18	2576	1.999500540	-14.442640593 Hartree
38	CR(1)O19	2577	1.999834901	-19.004354016 Hartree
39	CR(1)O20	2578	1.999942357	-19.013329176 Hartree
40	CR(1)Cl23	2579	1.999999830	-100.101084729 Hartree
41	CR(2)Cl23	2580	1.999776189	-10.570699343 Hartree
42	CR(3)Cl23	2581	1.999975240	-7.216602235 Hartree
43	CR(4)Cl23	2582	1.999936497	-7.219251091 Hartree
44	CR(5)Cl23	2583	1.999962997	-7.217545627 Hartree
45	LP(1)O19	2584	1.981959701	-0.825680755 Hartree
46	LP(2)O19	2585	1.869448048	-0.308098494 Hartree
47	LP(1)O20	2586	1.988344068	-0.874732811 Hartree
48	LP(2)O20	2587	1.947111596	-0.264539178 Hartree
49	LP(3)O20	2588	1.528595482	-0.249262272 Hartree
50	LP(1)Cl23	2589	1.992219876	-0.941517042 Hartree
51	LP(2)Cl23	2590	1.967411864	-0.324724180 Hartree
52	LP(3)Cl23	2591	1.960688754	-0.324144102 Hartree
53	RY*(1)C1	2592	0.007901839	0.901486474 Hartree
54	RY*(2)C1	2593	0.005528108	0.804441465 Hartree
55	RY*(3)C1	2594	0.005196346	0.839658612 Hartree
56	RY*(4)C1	2595	0.000890637	1.902305006 Hartree
57	RY*(5)C1	2596	0.000652291	1.873008878 Hartree
58	RY*(6)C1	2597	0.000537184	2.159910818 Hartree
59	RY*(7)C1	2598	0.000487857	2.190086901 Hartree
60	RY*(8)C1	2599	0.000385016	1.935040192 Hartree
61	RY*(9)C1	2600	0.000232195	1.686022865 Hartree
62	RY*(10)C1	2601	0.000012171	4.247645309 Hartree
63	RY*(1)C2	2602	0.002828175	0.837780070 Hartree
64	RY*(2)C2	2603	0.002290261	0.816039636 Hartree
65	RY*(3)C2	2604	0.001008058	1.098231037 Hartree
66	RY*(4)C2	2605	0.000201097	1.350161810 Hartree
67	RY*(5)C2	2606	0.000106854	1.819649360 Hartree
68	RY*(6)C2	2607	0.000046371	1.915721701 Hartree
69	RY*(7)C2	2608	0.000012812	1.920969850 Hartree
70	RY*(8)C2	2609	0.000018862	2.187058112 Hartree
71	RY*(9)C2	2610	0.000021308	1.988839612 Hartree
72	RY*(10)C2	2611	0.000000955	3.810139420 Hartree
73	RY*(1)H3	2612	0.001147349	0.652297653 Hartree
74	RY*(1)H4	2613	0.000880346	0.710271948 Hartree
75	RY*(1)H5	2614	0.001021525	0.631545364 Hartree
76	RY*(1)C6	2615	0.002835524	0.751964395 Hartree
77	RY*(2)C6	2616	0.002303797	0.821967151 Hartree
78	RY*(3)C6	2617	0.001018477	1.097240046 Hartree
79	RY*(4)C6	2618	0.000169405	1.386300595 Hartree
80	RY*(5)C6	2619	0.000133072	1.596829041 Hartree
81	RY*(6)C6	2620	0.000074185	2.022898040 Hartree
82	RY*(7)C6	2621	0.000019977	2.180323719 Hartree
83	RY*(8)C6	2622	0.000001341	3.975483626 Hartree
84	RY*(9)C6	2623	0.000006870	1.873248930 Hartree
85	RY*(10)C6	2624	0.000004454	1.915423111 Hartree
86	RY*(1)H7	2625	0.000991523	0.653905650 Hartree
87	RY*(1)H8	2626	0.001116721	0.637825178 Hartree
88	RY*(1)H9	2627	0.000847169	0.638608572 Hartree
89	RY*(1)C10	2628	0.005204451	1.193628391 Hartree
90	RY*(2)C10	2629	0.004855025	1.069359681 Hartree
91	RY*(3)C10	2630	0.003193509	0.786888478 Hartree
92	RY*(4)C10	2631	0.001455139	1.070233494 Hartree
93	RY*(5)C10	2632	0.000701465	1.881527543 Hartree
94	RY*(6)C10	2633	0.000224003	2.272356673 Hartree
95	RY*(7)C10	2634	0.000126581	1.966412738 Hartree
96	RY*(8)C10	2635	0.000071971	2.182201918 Hartree
97	RY*(9)C10	2636	0.000056701	3.192923671 Hartree
98	RY*(10)C10	2637	0.000020802	3.323635692 Hartree
99	RY*(1)C11	2638	0.004878233	1.214124308 Hartree
100	RY*(2)C11	2639	0.003188918	0.748050946 Hartree
101	RY*(3)C11	2640	0.000545427	1.491457176 Hartree
102	RY*(4)C11	2641	0.000429677	1.076383280 Hartree
103	RY*(5)C11	2642	0.000323539	1.079556962 Hartree
104	RY*(6)C11	2643	0.000096486	2.352011112 Hartree
105	RY*(7)C11	2644	0.000036448	3.402856092 Hartree
106	RY*(8)C11	2645	0.000033048	2.152439739 Hartree
107	RY*(9)C11	2646	0.000014495	1.779149328 Hartree
108	RY*(10)C11	2647	0.000015914	2.953908647 Hartree
109	RY*(1)C12	2648	0.004596005	1.182861729 Hartree
110	RY*(2)C12	2649	0.003401448	0.744737805 Hartree
111	RY*(3)C12	2650	0.000722141	1.497646243 Hartree
112	RY*(4)C12	2651	0.000430600	1.042754867 Hartree
113	RY*(5)C12	2652	0.000325194	1.092810713 Hartree
114	RY*(6)C12	2653	0.000081617	2.335994225 Hartree
115	RY*(7)C12	2654	0.000034671	3.565052074 Hartree
116	RY*(8)C12	2655	0.000038314	2.190187044 Hartree
117	RY*(9)C12	2656	0.000009402	1.742256783 Hartree
118	RY*(10)C12	2657	0.000008889	2.784020249 Hartree
119	RY*(1)C13	2658	0.007158847	1.050948231 Hartree
120	RY*(2)C13	2659	0.005085700	1.139804828 Hartree
121	RY*(3)C13	2660	0.000757508	0.909297027 Hartree
122	RY*(4)C13	2661	0.000757344	1.673596912 Hartree
123	RY*(5)C13	2662	0.000683720	1.185881245 Hartree
124	RY*(6)C13	2663	0.000293823	1.485257619 Hartree
125	RY*(7)C13	2664	0.000272889	2.400136840 Hartree
126	RY*(8)C13	2665	0.000191536	2.188487959 Hartree
127	RY*(9)C13	2666	0.000047774	3.649289652 Hartree
128	RY*(10)C13	2667	0.000014691	2.749483399 Hartree
129	RY*(1)C14	2668	0.004747726	1.187943542 Hartree
130	RY*(2)C14	2669	0.003521505	0.737249963 Hartree
131	RY*(3)C14	2670	0.000749013	1.552907853 Hartree
132	RY*(4)C14	2671	0.000425453	1.003590442 Hartree
133	RY*(5)C14	2672	0.000343821	1.127439504 Hartree
134	RY*(6)C14	2673	0.000083358	2.302154857 Hartree
135	RY*(7)C14	2674	0.000036772	3.563991059 Hartree
136	RY*(8)C14	2675	0.000044783	2.204694983 Hartree
137	RY*(9)C14	2676	0.000006927	1.734788192 Hartree
138	RY*(10)C14	2677	0.000009335	2.790190704 Hartree
139	RY*(1)C15	2678	0.004384919	1.227807121 Hartree
140	RY*(2)C15	2679	0.002621276	0.844317727 Hartree
141	RY*(3)C15	2680	0.000587433	1.477715919 Hartree
142	RY*(4)C15	2681	0.000413151	1.113597674 Hartree
143	RY*(5)C15	2682	0.000324960	0.997846925 Hartree
144	RY*(6)C15	2683	0.000090351	2.422686998 Hartree
145	RY*(7)C15	2684	0.000037152	3.348570053 Hartree
146	RY*(8)C15	2685	0.000041576	2.175059485 Hartree
147	RY*(9)C15	2686	0.000016946	1.775625348 Hartree
148	RY*(10)C15	2687	0.000013368	2.962464280 Hartree
149	RY*(1)H16	2688	0.000796513	0.630024873 Hartree
150	RY*(1)H17	2689	0.001645507	0.568793000 Hartree
151	RY*(1)N18	2690	0.012914252	1.046663799 Hartree
152	RY*(2)N18	2691	0.005807193	1.695174448 Hartree
153	RY*(3)N18	2692	0.005383370	1.784762295 Hartree
154	RY*(4)N18	2693	0.003145915	1.744801147 Hartree
155	RY*(5)N18	2694	0.001246669	2.275639563 Hartree
156	RY*(6)N18	2695	0.001207771	1.523769169 Hartree
157	RY*(7)N18	2696	0.000209222	1.585263358 Hartree
158	RY*(8)N18	2697	0.000084206	2.840984196 Hartree
159	RY*(9)N18	2698	0.000019158	1.147464902 Hartree
160	RY*(10)N18	2699	0.000006799	2.844740932 Hartree
161	RY*(1)O19	2700	0.002512395	1.073076471 Hartree
162	RY*(2)O19	2701	0.001995113	1.000369947 Hartree
163	RY*(3)O19	2702	0.000709127	1.638864358 Hartree
164	RY*(4)O19	2703	0.000060029	1.514246813 Hartree
165	RY*(5)O19	2704	0.000025149	1.810978785 Hartree
166	RY*(6)O19	2705	0.000008154	1.878809828 Hartree
167	RY*(7)O19	2706	0.000009693	3.303098492 Hartree
168	RY*(8)O19	2707	0.000000739	1.985916182 Hartree
169	RY*(9)O19	2708	0.000010714	2.223992758 Hartree
170	RY*(10)O19	2709	0.000002867	2.044394243 Hartree
171	RY*(1)O20	2710	0.001627713	1.532705679 Hartree
172	RY*(2)O20	2711	0.000962435	1.071607701 Hartree
173	RY*(3)O20	2712	0.000656782	1.005612688 Hartree
174	RY*(4)O20	2713	0.000014778	0.971445028 Hartree
175	RY*(5)O20	2714	0.000015427	2.404430613 Hartree
176	RY*(6)O20	2715	0.000003405	3.395514996 Hartree
177	RY*(7)O20	2716	0.000010941	1.866875317 Hartree
178	RY*(8)O20	2717	0.000012225	2.239056528 Hartree
179	RY*(9)O20	2718	0.000000308	1.913665809 Hartree
180	RY*(10)O20	2719	0.000000784	1.903810573 Hartree
181	RY*(1)H21	2720	0.001414048	0.561335168 Hartree
182	RY*(1)H22	2721	0.001227753	0.574366851 Hartree
183	RY*(1)Cl23	2722	0.002844002	0.669352184 Hartree
184	RY*(2)Cl23	2723	0.002565895	0.663497074 Hartree
185	RY*(3)Cl23	2724	0.001110188	0.554651154 Hartree
186	RY*(4)Cl23	2725	0.000118745	1.027976055 Hartree
187	RY*(5)Cl23	2726	0.000070909	1.010071268 Hartree
188	RY*(6)Cl23	2727	0.000072953	0.891020496 Hartree
189	RY*(7)Cl23	2728	0.000031861	0.744098780 Hartree
190	RY*(8)Cl23	2729	0.000007470	0.674781442 Hartree
191	RY*(9)Cl23	2730	0.000000519	4.233019068 Hartree
192	RY*(10)Cl23	2731	0.000005812	0.887601188 Hartree
193	BD*(1)C1-C2		0.026420778	0.330178558 Hartree
194	BD*(1)C1-C6		0.029045157	0.328258049 Hartree
195	BD*(1)C1-C10		0.045759445	0.347911110 Hartree
196	BD*(1)C1-Cl23		0.044711305	0.126359804 Hartree
197	BD*(1)C2-H3		0.005876814	0.438410252 Hartree
198	BD*(1)C2-H4		0.009361526	0.425803303 Hartree
199	BD*(1)C2-H5		0.006153394	0.444636748 Hartree
200	BD*(1)C6-H7		0.005649645	0.441320763 Hartree
201	BD*(1)C6-H8		0.006743624	0.441120087 Hartree
202	BD*(1)C6-H9		0.008081512	0.434523635 Hartree
203	BD*(1)C10-C11		0.020527071	0.510840024 Hartree
204	BD*(1)C10-C15		0.021499090	0.509193078 Hartree
205	BD*(2)C10-C15		0.330868850	-0.002077622 Hartree
206	BD*(1)C11-C12		0.011842180	0.510238597 Hartree
207	BD*(2)C11-C12		0.283649254	-0.003872176 Hartree
208	BD*(1)C11-H22		0.011885362	0.445352723 Hartree
209	BD*(1)C12-C13		0.019208580	0.498479061 Hartree
210	BD*(1)C12-H21		0.011517627	0.448547819 Hartree
211	BD*(1)C13-C14		0.018503691	0.499742530 Hartree
212	BD*(2)C13-C14		0.377046891	-0.012547957 Hartree
213	BD*(1)C13-N18		0.085689261	0.229475291 Hartree
214	BD*(1)C14-C15		0.012220108	0.513794249 Hartree
215	BD*(1)C14-H17		0.011719174	0.454507559 Hartree
216	BD*(1)C15-H16		0.012547610	0.441310075 Hartree
217	BD*(1)N18-O19		0.032748636	0.365111514 Hartree
218	BD*(2)N18-O19		0.569528935	-0.138678901 Hartree
219	BD*(1)N18-O20		0.099022143	0.111019896 Hartree

Quote

NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD

WebMO Job Summary

608913: C9H10O2NCl, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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