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	-1014.23009502 Hartree
Dipole Moment	5.6314 Debye
Server	default (2753780)
CPU time	265.2 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.7333329	0.05781776205
b	0.3202426	0.01068214331
c	0.2977550	0.00993203772

Molecular Orbitals

Display Range		- / 219
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.54881 Hartree
2	-	2	-19.21255 Hartree
3	-	2	-19.17117 Hartree
4	-	2	-14.56381 Hartree
5	-	2	-10.28089 Hartree
6	-	2	-10.28065 Hartree
7	-	2	-10.24493 Hartree
8	-	2	-10.24169 Hartree
9	-	2	-10.23977 Hartree
10	-	2	-10.23375 Hartree
11	-	2	-10.23244 Hartree
12	-	2	-10.20625 Hartree
13	-	2	-10.20565 Hartree
14	-	2	-9.46625 Hartree
15	-	2	-7.23001 Hartree
16	-	2	-7.22035 Hartree
17	-	2	-7.22026 Hartree
18	-	2	-1.15958 Hartree
19	-	2	-0.94842 Hartree
20	-	2	-0.91095 Hartree
21	-	2	-0.87744 Hartree
22	-	2	-0.80946 Hartree
23	-	2	-0.77946 Hartree
24	-	2	-0.77079 Hartree
25	-	2	-0.72210 Hartree
26	-	2	-0.71033 Hartree
27	-	2	-0.63949 Hartree
28	-	2	-0.62537 Hartree
29	-	2	-0.58025 Hartree
30	-	2	-0.54955 Hartree
31	-	2	-0.50827 Hartree
32	-	2	-0.50582 Hartree
33	-	2	-0.48676 Hartree
34	-	2	-0.48606 Hartree
35	-	2	-0.47752 Hartree
36	-	2	-0.47072 Hartree
37	-	2	-0.45655 Hartree
38	-	2	-0.44291 Hartree
39	-	2	-0.43397 Hartree
40	-	2	-0.41438 Hartree
41	-	2	-0.40253 Hartree
42	-	2	-0.39332 Hartree
43	-	2	-0.38333 Hartree
44	-	2	-0.37538 Hartree
45	-	2	-0.36894 Hartree
46	-	2	-0.31538 Hartree
47	-	2	-0.30951 Hartree
48	-	2	-0.30807 Hartree
49	-	2	-0.28931 Hartree
50	-	2	-0.28419 Hartree
51	-	2	-0.27353 Hartree
52	-	2	-0.27066 Hartree
53	-	0	-0.12079 Hartree
54	-	0	-0.04352 Hartree
55	-	0	-0.02943 Hartree
56	-	0	0.03282 Hartree
57	-	0	0.03470 Hartree
58	-	0	0.07574 Hartree
59	-	0	0.09755 Hartree
60	-	0	0.10515 Hartree
61	-	0	0.11605 Hartree
62	-	0	0.12285 Hartree
63	-	0	0.13431 Hartree
64	-	0	0.14083 Hartree
65	-	0	0.15244 Hartree
66	-	0	0.15980 Hartree
67	-	0	0.17245 Hartree
68	-	0	0.17654 Hartree
69	-	0	0.18062 Hartree
70	-	0	0.19703 Hartree
71	-	0	0.20944 Hartree
72	-	0	0.21483 Hartree
73	-	0	0.23343 Hartree
74	-	0	0.26432 Hartree
75	-	0	0.29264 Hartree
76	-	0	0.31889 Hartree
77	-	0	0.32586 Hartree
78	-	0	0.36525 Hartree
79	-	0	0.42333 Hartree
80	-	0	0.43203 Hartree
81	-	0	0.44965 Hartree
82	-	0	0.46524 Hartree
83	-	0	0.47372 Hartree
84	-	0	0.48631 Hartree
85	-	0	0.49301 Hartree
86	-	0	0.50209 Hartree
87	-	0	0.51395 Hartree
88	-	0	0.52914 Hartree
89	-	0	0.53758 Hartree
90	-	0	0.54736 Hartree
91	-	0	0.55931 Hartree
92	-	0	0.56364 Hartree
93	-	0	0.57359 Hartree
94	-	0	0.58132 Hartree
95	-	0	0.59460 Hartree
96	-	0	0.60538 Hartree
97	-	0	0.63216 Hartree
98	-	0	0.66213 Hartree
99	-	0	0.67049 Hartree
100	-	0	0.68480 Hartree
101	-	0	0.69833 Hartree
102	-	0	0.72107 Hartree
103	-	0	0.73753 Hartree
104	-	0	0.74619 Hartree
105	-	0	0.77379 Hartree
106	-	0	0.77942 Hartree
107	-	0	0.78373 Hartree
108	-	0	0.81175 Hartree
109	-	0	0.82451 Hartree
110	-	0	0.84292 Hartree
111	-	0	0.84378 Hartree
112	-	0	0.85108 Hartree
113	-	0	0.86996 Hartree
114	-	0	0.88338 Hartree
115	-	0	0.88580 Hartree
116	-	0	0.89579 Hartree
117	-	0	0.89952 Hartree
118	-	0	0.90349 Hartree
119	-	0	0.92897 Hartree
120	-	0	0.93609 Hartree
121	-	0	0.93821 Hartree
122	-	0	0.95164 Hartree
123	-	0	0.95964 Hartree
124	-	0	0.96724 Hartree
125	-	0	0.97186 Hartree
126	-	0	0.98334 Hartree
127	-	0	0.99865 Hartree
128	-	0	1.02770 Hartree
129	-	0	1.05270 Hartree
130	-	0	1.06581 Hartree
131	-	0	1.10507 Hartree
132	-	0	1.10876 Hartree
133	-	0	1.12959 Hartree
134	-	0	1.14766 Hartree
135	-	0	1.16659 Hartree
136	-	0	1.18321 Hartree
137	-	0	1.22417 Hartree
138	-	0	1.24742 Hartree
139	-	0	1.28500 Hartree
140	-	0	1.30334 Hartree
141	-	0	1.34383 Hartree
142	-	0	1.37129 Hartree
143	-	0	1.38780 Hartree
144	-	0	1.40123 Hartree
145	-	0	1.41548 Hartree
146	-	0	1.43104 Hartree
147	-	0	1.43988 Hartree
148	-	0	1.46052 Hartree
149	-	0	1.47191 Hartree
150	-	0	1.51327 Hartree
151	-	0	1.55481 Hartree
152	-	0	1.61950 Hartree
153	-	0	1.65607 Hartree
154	-	0	1.68863 Hartree
155	-	0	1.71385 Hartree
156	-	0	1.72198 Hartree
157	-	0	1.75303 Hartree
158	-	0	1.76314 Hartree
159	-	0	1.77807 Hartree
160	-	0	1.79522 Hartree
161	-	0	1.82342 Hartree
162	-	0	1.82950 Hartree
163	-	0	1.85696 Hartree
164	-	0	1.87081 Hartree
165	-	0	1.88180 Hartree
166	-	0	1.88846 Hartree
167	-	0	1.92456 Hartree
168	-	0	1.93202 Hartree
169	-	0	1.94349 Hartree
170	-	0	1.97098 Hartree
171	-	0	1.97717 Hartree
172	-	0	2.01679 Hartree
173	-	0	2.05873 Hartree
174	-	0	2.06428 Hartree
175	-	0	2.08002 Hartree
176	-	0	2.09086 Hartree
177	-	0	2.11842 Hartree
178	-	0	2.12974 Hartree
179	-	0	2.20009 Hartree
180	-	0	2.22029 Hartree
181	-	0	2.22554 Hartree
182	-	0	2.23140 Hartree
183	-	0	2.24725 Hartree
184	-	0	2.26109 Hartree
185	-	0	2.28558 Hartree
186	-	0	2.32892 Hartree
187	-	0	2.36588 Hartree
188	-	0	2.37419 Hartree
189	-	0	2.38174 Hartree
190	-	0	2.45518 Hartree
191	-	0	2.48719 Hartree
192	-	0	2.50508 Hartree
193	-	0	2.55567 Hartree
194	-	0	2.58565 Hartree
195	-	0	2.58891 Hartree
196	-	0	2.60667 Hartree
197	-	0	2.66994 Hartree
198	-	0	2.71814 Hartree
199	-	0	2.78087 Hartree
200	-	0	2.79194 Hartree
201	-	0	2.82629 Hartree
202	-	0	2.87630 Hartree
203	-	0	2.90128 Hartree
204	-	0	2.96168 Hartree
205	-	0	3.09618 Hartree
206	-	0	3.29964 Hartree
207	-	0	3.54992 Hartree
208	-	0	3.77245 Hartree
209	-	0	3.86143 Hartree
210	-	0	4.03520 Hartree
211	-	0	4.07086 Hartree
212	-	0	4.11277 Hartree
213	-	0	4.14924 Hartree
214	-	0	4.27418 Hartree
215	-	0	4.28526 Hartree
216	-	0	4.29517 Hartree
217	-	0	4.36591 Hartree
218	-	0	4.53822 Hartree
219	-	0	4.67280 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.06350
2	C	-0.68760
3	H	0.24595
4	H	0.23893
5	H	0.25337
6	C	-0.67046
7	H	0.24065
8	H	0.24687
9	H	0.24318
10	C	-0.01474
11	C	-0.23277
12	C	-0.18441
13	C	0.07554
14	C	-0.20132
15	C	-0.21604
16	H	0.25620
17	H	0.27120
18	N	0.40440
19	O	-0.29981
20	O	-0.41149
21	H	0.27803
22	H	0.25384
23	Cl	-0.02601

Natural Atomic Orbitals

Display Range		- / 219
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998880013	-10.150740934 Hartree
2	C1 Val(2S)	0.960369816	-0.295623350 Hartree
3	C1 Ryd(3S)	0.000909586	1.494577581 Hartree
4	C1 Ryd(4S)	0.000032536	4.302096419 Hartree
5	C1 Val(2p)	1.039880932	-0.149701821 Hartree
6	C1 Ryd(3p)	0.005221562	0.696848442 Hartree
7	C1 Val(2p)	1.038885619	-0.164517621 Hartree
8	C1 Ryd(3p)	0.007561038	0.846486312 Hartree
9	C1 Val(2p)	1.000415241	-0.175620911 Hartree
10	C1 Ryd(3p)	0.005065315	0.776323378 Hartree
11	C1 Ryd(3d)	0.000892649	2.071295488 Hartree
12	C1 Ryd(3d)	0.001255801	1.951633906 Hartree
13	C1 Ryd(3d)	0.001706090	2.016421476 Hartree
14	C1 Ryd(3d)	0.001195367	2.243374034 Hartree
15	C1 Ryd(3d)	0.001226752	2.182766694 Hartree
16	C2 Cor(1S)	1.999341785	-10.068269187 Hartree
17	C2 Val(2S)	1.096755369	-0.283844385 Hartree
18	C2 Ryd(3S)	0.000752338	1.343137350 Hartree
19	C2 Ryd(4S)	0.000018231	4.193238781 Hartree
20	C2 Val(2p)	1.254031496	-0.115962702 Hartree
21	C2 Ryd(3p)	0.003313487	0.817265692 Hartree
22	C2 Val(2p)	1.073851151	-0.108123753 Hartree
23	C2 Ryd(3p)	0.002019494	0.542019615 Hartree
24	C2 Val(2p)	1.251576864	-0.113445062 Hartree
25	C2 Ryd(3p)	0.002621326	0.669436537 Hartree
26	C2 Ryd(3d)	0.000404858	1.951585477 Hartree
27	C2 Ryd(3d)	0.000494735	1.943151081 Hartree
28	C2 Ryd(3d)	0.000765500	2.042602584 Hartree
29	C2 Ryd(3d)	0.000864598	2.186688312 Hartree
30	C2 Ryd(3d)	0.000789461	2.121839751 Hartree
31	H3 Val(1S)	0.752877421	0.068516187 Hartree
32	H3 Ryd(2S)	0.001176260	0.680197805 Hartree
33	H4 Val(1S)	0.760112693	0.057310563 Hartree
34	H4 Ryd(2S)	0.000957971	0.685367686 Hartree
35	H5 Val(1S)	0.745619676	0.079574825 Hartree
36	H5 Ryd(2S)	0.001007249	0.631160790 Hartree
37	C6 Cor(1S)	1.999321405	-10.069597664 Hartree
38	C6 Val(2S)	1.099130106	-0.281942043 Hartree
39	C6 Ryd(3S)	0.000733528	1.274707642 Hartree
40	C6 Ryd(4S)	0.000017393	4.194485463 Hartree
41	C6 Val(2p)	1.239250332	-0.110738212 Hartree
42	C6 Ryd(3p)	0.002310572	0.683965326 Hartree
43	C6 Val(2p)	1.231438897	-0.109427538 Hartree
44	C6 Ryd(3p)	0.002675116	0.670377539 Hartree
45	C6 Val(2p)	1.090326867	-0.106462177 Hartree
46	C6 Ryd(3p)	0.001959313	0.548818754 Hartree
47	C6 Ryd(3d)	0.000398491	1.934159386 Hartree
48	C6 Ryd(3d)	0.000445974	1.952804216 Hartree
49	C6 Ryd(3d)	0.000675610	2.059452376 Hartree
50	C6 Ryd(3d)	0.001078507	2.177018684 Hartree
51	C6 Ryd(3d)	0.000702801	2.140317989 Hartree
52	H7 Val(1S)	0.758434079	0.070556471 Hartree
53	H7 Ryd(2S)	0.000913690	0.676588915 Hartree
54	H8 Val(1S)	0.752009910	0.074376492 Hartree
55	H8 Ryd(2S)	0.001121071	0.637576504 Hartree
56	H9 Val(1S)	0.755973574	0.066740636 Hartree
57	H9 Ryd(2S)	0.000846674	0.637688640 Hartree
58	C10 Cor(1S)	1.998992101	-10.094373625 Hartree
59	C10 Val(2S)	0.892392697	-0.193016571 Hartree
60	C10 Ryd(3S)	0.001577419	1.031658499 Hartree
61	C10 Ryd(4S)	0.000039859	4.250169423 Hartree
62	C10 Val(2p)	1.057569159	-0.092979993 Hartree
63	C10 Ryd(3p)	0.005125875	1.143393781 Hartree
64	C10 Val(2p)	1.090588315	-0.092510566 Hartree
65	C10 Ryd(3p)	0.004824253	0.956687446 Hartree
66	C10 Val(2p)	0.957611553	-0.134818295 Hartree
67	C10 Ryd(3p)	0.003036864	0.703891972 Hartree
68	C10 Ryd(3d)	0.000767950	2.421333820 Hartree
69	C10 Ryd(3d)	0.000501903	1.915977216 Hartree
70	C10 Ryd(3d)	0.000564064	1.919193111 Hartree
71	C10 Ryd(3d)	0.000733041	2.341222948 Hartree
72	C10 Ryd(3d)	0.000410915	2.241379832 Hartree
73	C11 Cor(1S)	1.999056872	-10.088115166 Hartree
74	C11 Val(2S)	0.964764612	-0.211602203 Hartree
75	C11 Ryd(3S)	0.000629070	1.085017809 Hartree
76	C11 Ryd(4S)	0.000041701	4.105007279 Hartree
77	C11 Val(2p)	1.081947421	-0.081216174 Hartree
78	C11 Ryd(3p)	0.003646590	0.924169934 Hartree
79	C11 Val(2p)	1.170819110	-0.089839177 Hartree
80	C11 Ryd(3p)	0.004708625	0.991438949 Hartree
81	C11 Val(2p)	1.003928426	-0.139400636 Hartree
82	C11 Ryd(3p)	0.000495145	0.617150408 Hartree
83	C11 Ryd(3d)	0.000811800	2.326812786 Hartree
84	C11 Ryd(3d)	0.000429276	1.875872294 Hartree
85	C11 Ryd(3d)	0.000350287	1.840478706 Hartree
86	C11 Ryd(3d)	0.000695871	2.380347988 Hartree
87	C11 Ryd(3d)	0.000444046	2.236193762 Hartree
88	C12 Cor(1S)	1.999059936	-10.096956366 Hartree
89	C12 Val(2S)	0.979620802	-0.221677891 Hartree
90	C12 Ryd(3S)	0.000729630	1.159403771 Hartree
91	C12 Ryd(4S)	0.000034739	4.043425688 Hartree
92	C12 Val(2p)	1.095204576	-0.078310613 Hartree
93	C12 Ryd(3p)	0.004774840	0.836524980 Hartree
94	C12 Val(2p)	1.158126389	-0.091972618 Hartree
95	C12 Ryd(3p)	0.004892739	0.957079607 Hartree
96	C12 Val(2p)	0.938643351	-0.136602780 Hartree
97	C12 Ryd(3p)	0.000558925	0.609247508 Hartree
98	C12 Ryd(3d)	0.000859139	2.321497247 Hartree
99	C12 Ryd(3d)	0.000493462	1.861548749 Hartree
100	C12 Ryd(3d)	0.000401291	1.835380316 Hartree
101	C12 Ryd(3d)	0.000576765	2.357914198 Hartree
102	C12 Ryd(3d)	0.000436499	2.246136247 Hartree
103	C13 Cor(1S)	1.998754642	-10.150673761 Hartree
104	C13 Val(2S)	0.898402938	-0.221258448 Hartree
105	C13 Ryd(3S)	0.000866936	0.951333618 Hartree
106	C13 Ryd(4S)	0.000053747	4.138511949 Hartree
107	C13 Val(2p)	0.841270443	-0.092633238 Hartree
108	C13 Ryd(3p)	0.005355518	0.954866998 Hartree
109	C13 Val(2p)	1.094354502	-0.099701647 Hartree
110	C13 Ryd(3p)	0.006790783	1.014836508 Hartree
111	C13 Val(2p)	1.074106474	-0.157077424 Hartree
112	C13 Ryd(3p)	0.000790852	0.648294177 Hartree
113	C13 Ryd(3d)	0.000671538	2.413423445 Hartree
114	C13 Ryd(3d)	0.000442680	1.853065316 Hartree
115	C13 Ryd(3d)	0.000629452	1.892696504 Hartree
116	C13 Ryd(3d)	0.001474709	2.323614198 Hartree
117	C13 Ryd(3d)	0.000499437	2.247691872 Hartree
118	C14 Cor(1S)	1.999053331	-10.099428206 Hartree
119	C14 Val(2S)	0.978684973	-0.224246469 Hartree
120	C14 Ryd(3S)	0.000661786	1.136234319 Hartree
121	C14 Ryd(4S)	0.000035088	4.051318282 Hartree
122	C14 Val(2p)	1.084542438	-0.082210528 Hartree
123	C14 Ryd(3p)	0.004628389	0.799902967 Hartree
124	C14 Val(2p)	1.170805287	-0.095882013 Hartree
125	C14 Ryd(3p)	0.004734627	0.990953495 Hartree
126	C14 Val(2p)	0.954774663	-0.139569341 Hartree
127	C14 Ryd(3p)	0.000615704	0.603507994 Hartree
128	C14 Ryd(3d)	0.000871056	2.320753066 Hartree
129	C14 Ryd(3d)	0.000513605	1.873399271 Hartree
130	C14 Ryd(3d)	0.000379900	1.824123387 Hartree
131	C14 Ryd(3d)	0.000567731	2.349418857 Hartree
132	C14 Ryd(3d)	0.000450957	2.237589330 Hartree
133	C15 Cor(1S)	1.999057515	-10.089963189 Hartree
134	C15 Val(2S)	0.965951832	-0.212246688 Hartree
135	C15 Ryd(3S)	0.000677912	1.092147775 Hartree
136	C15 Ryd(4S)	0.000040056	4.096667094 Hartree
137	C15 Val(2p)	1.089282463	-0.081432859 Hartree
138	C15 Ryd(3p)	0.004227069	0.860197270 Hartree
139	C15 Val(2p)	1.156079989	-0.086702174 Hartree
140	C15 Ryd(3p)	0.004767231	0.954438944 Hartree
141	C15 Val(2p)	0.992658141	-0.138217936 Hartree
142	C15 Ryd(3p)	0.000569450	0.623725126 Hartree
143	C15 Ryd(3d)	0.000828939	2.306640784 Hartree
144	C15 Ryd(3d)	0.000438365	1.861816577 Hartree
145	C15 Ryd(3d)	0.000374541	1.851508416 Hartree
146	C15 Ryd(3d)	0.000654268	2.373842496 Hartree
147	C15 Ryd(3d)	0.000434136	2.237604031 Hartree
148	H16 Val(1S)	0.742762939	0.069839881 Hartree
149	H16 Ryd(2S)	0.001033072	0.584908233 Hartree
150	H17 Val(1S)	0.727392004	0.079051314 Hartree
151	H17 Ryd(2S)	0.001411739	0.562132810 Hartree
152	N18 Cor(1S)	1.999498442	-14.443096507 Hartree
153	N18 Val(2S)	1.226274807	-0.606501651 Hartree
154	N18 Ryd(3S)	0.003613587	1.318887259 Hartree
155	N18 Ryd(4S)	0.000170549	3.692430627 Hartree
156	N18 Val(2p)	1.162339634	-0.278502855 Hartree
157	N18 Ryd(3p)	0.008768919	0.928796445 Hartree
158	N18 Val(2p)	1.001738382	-0.260946813 Hartree
159	N18 Ryd(3p)	0.013054118	1.107962935 Hartree
160	N18 Val(2p)	1.166258739	-0.304359727 Hartree
161	N18 Ryd(3p)	0.001415066	0.744581729 Hartree
162	N18 Ryd(3d)	0.003095987	2.375541994 Hartree
163	N18 Ryd(3d)	0.000966242	1.831970680 Hartree
164	N18 Ryd(3d)	0.003720417	1.928563276 Hartree
165	N18 Ryd(3d)	0.004002977	2.336947518 Hartree
166	N18 Ryd(3d)	0.000683468	2.236220194 Hartree
167	O19 Cor(1S)	1.999835999	-19.003744630 Hartree
168	O19 Val(2S)	1.761192899	-0.929822603 Hartree
169	O19 Ryd(3S)	0.002347772	1.411210270 Hartree
170	O19 Ryd(4S)	0.000091999	3.261322724 Hartree
171	O19 Val(2p)	1.747638163	-0.300963471 Hartree
172	O19 Ryd(3p)	0.002051106	1.056911674 Hartree
173	O19 Val(2p)	1.387231862	-0.285743817 Hartree
174	O19 Ryd(3p)	0.001053460	1.057178283 Hartree
175	O19 Val(2p)	1.390181562	-0.288633111 Hartree
176	O19 Ryd(3p)	0.001530833	0.946323077 Hartree
177	O19 Ryd(3d)	0.001437882	2.500065480 Hartree
178	O19 Ryd(3d)	0.000860378	1.846056938 Hartree
179	O19 Ryd(3d)	0.002062125	2.011083906 Hartree
180	O19 Ryd(3d)	0.001865202	2.337326982 Hartree
181	O19 Ryd(3d)	0.000427432	2.056639777 Hartree
182	O20 Cor(1S)	1.999942597	-19.013312950 Hartree
183	O20 Val(2S)	1.885186912	-0.924424062 Hartree
184	O20 Ryd(3S)	0.002376364	1.348407052 Hartree
185	O20 Ryd(4S)	0.000044245	3.399199681 Hartree
186	O20 Val(2p)	1.669250118	-0.249099330 Hartree
187	O20 Ryd(3p)	0.000789764	1.064559460 Hartree
188	O20 Val(2p)	1.330518711	-0.229633010 Hartree
189	O20 Ryd(3p)	0.000763209	1.041292751 Hartree
190	O20 Val(2p)	1.518249302	-0.248707526 Hartree
191	O20 Ryd(3p)	0.000622295	0.974191574 Hartree
192	O20 Ryd(3d)	0.001245132	2.412070033 Hartree
193	O20 Ryd(3d)	0.000493426	1.887568948 Hartree
194	O20 Ryd(3d)	0.000784708	1.953404148 Hartree
195	O20 Ryd(3d)	0.000830579	2.212880094 Hartree
196	O20 Ryd(3d)	0.000389454	2.018806763 Hartree
197	H21 Val(1S)	0.720338820	0.087954214 Hartree
198	H21 Ryd(2S)	0.001633185	0.570574145 Hartree
199	H22 Val(1S)	0.745331105	0.065066331 Hartree
200	H22 Ryd(2S)	0.000832098	0.632187978 Hartree
201	Cl23 Cor(1S)	1.999999835	-100.095622827 Hartree
202	Cl23 Cor(2S)	1.999774521	-10.574312184 Hartree
203	Cl23 Val(3S)	1.829560352	-1.015810860 Hartree
204	Cl23 Ryd(4S)	0.002995860	0.557049102 Hartree
205	Cl23 Ryd(5S)	0.000005160	4.261191022 Hartree
206	Cl23 Cor(2p)	1.999974201	-7.216051558 Hartree
207	Cl23 Val(3p)	1.843888137	-0.315341980 Hartree
208	Cl23 Ryd(4p)	0.002082609	0.505248392 Hartree
209	Cl23 Cor(2p)	1.999958708	-7.217057659 Hartree
210	Cl23 Val(3p)	1.745844354	-0.308389508 Hartree
211	Cl23 Ryd(4p)	0.002554147	0.501935481 Hartree
212	Cl23 Cor(2p)	1.999940147	-7.218706910 Hartree
213	Cl23 Val(3p)	1.587994337	-0.297368685 Hartree
214	Cl23 Ryd(4p)	0.002881693	0.480892282 Hartree
215	Cl23 Ryd(3d)	0.001151013	0.976929876 Hartree
216	Cl23 Ryd(3d)	0.001837558	1.011432390 Hartree
217	Cl23 Ryd(3d)	0.002869508	1.053826283 Hartree
218	Cl23 Ryd(3d)	0.000966155	0.943220067 Hartree
219	Cl23 Ryd(3d)	0.001731730	1.045115523 Hartree

Natural Hybrid Orbitals

Display Range		- / 219
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.56%)p2.63(72.40%)d0.00(0.04%)	1.049212060	-0.173569619 Hartree
2	BD(1)C2(C1) 2s(26.74%)p2.74(73.22%)d0.00(0.04%)	0.960111235	-0.128191602 Hartree
3	BD(1)C1(C6) 1s(27.40%)p2.65(72.56%)d0.00(0.04%)	1.052547700	-0.175928884 Hartree
4	BD(1)C6(C1) 6s(26.79%)p2.73(73.17%)d0.00(0.04%)	0.952596759	-0.127834061 Hartree
5	BD(1)C1(C10) 1s(26.94%)p2.71(73.01%)d0.00(0.06%)	1.014161227	-0.156670721 Hartree
6	BD(1)C10(C1) 10s(31.18%)p2.21(68.78%)d0.00(0.04%)	1.004851042	-0.145391926 Hartree
7	BD(1)C1(Cl23) 1s(18.12%)p4.51(81.69%)d0.01(0.19%)	0.926779203	-0.265510939 Hartree
8	BD(1)Cl23(C1) 23s(18.49%)p4.38(81.07%)d0.02(0.45%)	1.099531869	-0.329668729 Hartree
9	BD(1)C2(H3) 2s(24.25%)p3.12(75.69%)d0.00(0.06%)	1.241854024	-0.159399781 Hartree
10	BD(1)H3(C2) 3s(100.00%)	0.752876578	0.069144086 Hartree
11	BD(1)C2(H4) 2s(24.32%)p3.11(75.61%)d0.00(0.07%)	1.230289366	-0.161142074 Hartree
12	BD(1)H4(C2) 4s(100.00%)	0.760111772	0.057962694 Hartree
13	BD(1)C2(H5) 2s(24.61%)p3.06(75.33%)d0.00(0.06%)	1.249453531	-0.156252966 Hartree
14	BD(1)H5(C2) 5s(100.00%)	0.745618992	0.080135633 Hartree
15	BD(1)C6(H7) 6s(24.35%)p3.10(75.59%)d0.00(0.06%)	1.235984926	-0.153567700 Hartree
16	BD(1)H7(C6) 7s(100.00%)	0.758433810	0.070905367 Hartree
17	BD(1)C6(H8) 6s(24.33%)p3.11(75.61%)d0.00(0.06%)	1.242036223	-0.154703107 Hartree
18	BD(1)H8(C6) 8s(100.00%)	0.752008762	0.075102064 Hartree
19	BD(1)C6(H9) 6s(24.47%)p3.08(75.46%)d0.00(0.06%)	1.233965848	-0.156832475 Hartree
20	BD(1)H9(C6) 9s(100.00%)	0.755973064	0.067220584 Hartree
21	BD(1)C10(C11) 10s(34.51%)p1.90(65.45%)d0.00(0.04%)	1.018625641	-0.112726641 Hartree
22	BD(1)C11(C10) 11s(34.22%)p1.92(65.74%)d0.00(0.04%)	0.980022349	-0.088505658 Hartree
23	BD(2)C10(C11) 10s(0.01%)p1.00(99.96%)d0.00(0.04%)	0.955733164	-0.135037044 Hartree
24	BD(2)C11(C10) 11s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.002770947	-0.139932927 Hartree
25	BD(1)C10(C15) 10s(34.25%)p1.92(65.71%)d0.00(0.04%)	1.020874530	-0.114404799 Hartree
26	BD(1)C15(C10) 15s(34.55%)p1.89(65.40%)d0.00(0.04%)	0.978907150	-0.086643738 Hartree
27	BD(1)C11(C12) 11s(34.52%)p1.90(65.44%)d0.00(0.04%)	0.994858406	-0.098386387 Hartree
28	BD(1)C12(C11) 12s(35.29%)p1.83(64.67%)d0.00(0.04%)	0.993734062	-0.093792832 Hartree
29	BD(1)C11(H22) 11s(31.20%)p2.20(68.74%)d0.00(0.05%)	1.247578905	-0.179515532 Hartree
30	BD(1)H22(C11) 22s(100.00%)	0.745330353	0.065612446 Hartree
31	BD(1)C12(C13) 12s(33.75%)p1.96(66.21%)d0.00(0.05%)	0.976436051	-0.100564041 Hartree
32	BD(1)C13(C12) 13s(37.81%)p1.64(62.15%)d0.00(0.04%)	1.022251676	-0.124270693 Hartree
33	BD(2)C12(C13) 12s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.933374577	-0.136243434 Hartree
34	BD(2)C13(C12) 13s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.074215152	-0.158740910 Hartree
35	BD(1)C12(H21) 12s(30.93%)p2.23(69.02%)d0.00(0.05%)	1.271868966	-0.180940022 Hartree
36	BD(1)H21(C12) 21s(100.00%)	0.720331877	0.089643029 Hartree
37	BD(1)C13(C14) 13s(37.98%)p1.63(61.98%)d0.00(0.04%)	1.019890754	-0.125584883 Hartree
38	BD(1)C14(C13) 14s(33.76%)p1.96(66.19%)d0.00(0.05%)	0.977773565	-0.103607492 Hartree
39	BD(1)C13(N18) 13s(24.11%)p3.14(75.75%)d0.01(0.14%)	0.794089233	-0.151164365 Hartree
40	BD(1)N18(C13) 18s(39.20%)p1.55(60.75%)d0.00(0.05%)	1.280456026	-0.422929734 Hartree
41	BD(1)C14(C15) 14s(35.49%)p1.82(64.47%)d0.00(0.04%)	0.997712388	-0.099115760 Hartree
42	BD(1)C15(C14) 15s(34.46%)p1.90(65.50%)d0.00(0.04%)	0.989896409	-0.099230538 Hartree
43	BD(2)C14(C15) 14s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.951825006	-0.140221277 Hartree
44	BD(2)C15(C14) 15s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.988835286	-0.138584199 Hartree
45	BD(1)C14(H17) 14s(30.71%)p2.25(69.24%)d0.00(0.05%)	1.265289909	-0.183030568 Hartree
46	BD(1)H17(C14) 17s(100.00%)	0.727386612	0.080529175 Hartree
47	BD(1)C15(H16) 15s(30.93%)p2.23(69.02%)d0.00(0.05%)	1.250027846	-0.178682036 Hartree
48	BD(1)H16(C15) 16s(100.00%)	0.742760097	0.070895890 Hartree
49	BD(1)N18(O19) 18s(32.02%)p2.12(67.84%)d0.00(0.14%)	0.972697236	-0.323287646 Hartree
50	BD(1)O19(N18) 19s(23.91%)p3.18(75.94%)d0.01(0.15%)	1.054757859	-0.368263784 Hartree
51	BD(2)N18(O19) 18s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.168215786	-0.301017120 Hartree
52	BD(2)O19(N18) 19s(0.00%)p1.00(99.76%)d0.00(0.24%)	1.388458946	-0.287025999 Hartree
53	BD(1)N18(O20) 18s(28.67%)p2.49(71.26%)d0.00(0.08%)	1.144706713	-0.387343427 Hartree
54	BD(1)O20(N18) 20s(10.04%)p8.94(89.79%)d0.02(0.17%)	0.944664014	-0.252132382 Hartree
55	CR(1)C1 s(100.00%)	1.998882989	-10.150500446 Hartree
56	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999343479	-10.068176612 Hartree
57	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999323425	-10.069470323 Hartree
58	CR(1)C10 s(100.00%)p0.00(0.00%)	1.998990648	-10.094732449 Hartree
59	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999059991	-10.088453309 Hartree
60	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999061185	-10.097347726 Hartree
61	CR(1)C13 s(100.00%)	1.998752028	-10.151174879 Hartree
62	CR(1)C14 s(100.00%)p0.00(0.00%)	1.999054481	-10.099829767 Hartree
63	CR(1)C15 s(100.00%)p0.00(0.00%)	1.999061085	-10.090297459 Hartree
64	CR(1)N18 s(100.00%)p0.00(0.00%)	1.999500517	-14.443053824 Hartree
65	CR(1)O19 s(100.00%)p0.00(0.00%)	1.999834915	-19.004766088 Hartree
66	CR(1)O20 s(100.00%)	1.999942372	-19.013743719 Hartree
67	CR(1)Cl23 s(100.00%)	1.999999835	-100.095617631 Hartree
68	CR(2)Cl23 s(100.00%)p0.00(0.00%)	1.999772598	-10.574817413 Hartree
69	CR(3)Cl23 s(0.00%)p1.00(100.00%)	1.999974129	-7.216035782 Hartree
70	CR(4)Cl23 s(0.00%)p1.00(100.00%)	1.999958621	-7.217038285 Hartree
71	CR(5)Cl23 s(0.00%)p1.00(100.00%)	1.999940045	-7.218666598 Hartree
72	LP(1)O19 s(75.95%)p0.32(24.05%)d0.00(0.00%)	1.981957893	-0.826081832 Hartree
73	LP(2)O19 s(0.29%)p99.99(99.61%)d0.33(0.10%)	1.869464234	-0.308501622 Hartree
74	LP(1)O20 s(90.10%)p0.11(9.90%)d0.00(0.00%)	1.988339245	-0.875151816 Hartree
75	LP(2)O20 s(0.02%)p99.99(99.94%)d1.38(0.03%)	1.947087856	-0.264883957 Hartree
76	LP(3)O20 s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.528148348	-0.249605236 Hartree
77	LP(1)Cl23 s(81.30%)p0.23(18.68%)d0.00(0.01%)	1.992315557	-0.939152711 Hartree
78	LP(2)Cl23 s(0.10%)p99.99(99.88%)d0.16(0.02%)	1.966778690	-0.323831119 Hartree
79	LP(3)Cl23 s(0.30%)p99.99(99.69%)d0.07(0.02%)	1.960927479	-0.324949959 Hartree
80	RY*(1)C1 s(0.78%)p99.99(95.27%)d5.06(3.95%)	0.007936435	0.865001891 Hartree
81	RY*(2)C1 s(1.03%)p86.98(89.64%)d9.05(9.33%)	0.005602042	0.802326980 Hartree
82	RY*(3)C1 s(4.34%)p21.27(92.30%)d0.78(3.36%)	0.005211008	0.871559452 Hartree
83	RY*(4)C1 s(6.74%)p0.56(3.77%)d13.28(89.49%)	0.000925569	1.912890470 Hartree
84	RY*(5)C1 s(0.01%)p1.00(4.44%)d21.53(95.55%)	0.000648200	1.961864405 Hartree
85	RY*(6)C1 s(5.13%)p0.19(0.95%)d18.30(93.92%)	0.000535727	2.090382138 Hartree
86	RY*(7)C1 s(1.31%)p3.64(4.78%)d71.46(93.91%)	0.000476513	2.179645362 Hartree
87	RY*(8)C1 s(4.14%)p1.07(4.43%)d22.08(91.43%)	0.000360291	1.962163783 Hartree
88	RY*(9)C1 s(76.96%)p0.06(4.73%)d0.24(18.30%)	0.000206406	1.680162907 Hartree
89	RY*(10)C1 s(99.54%)p0.00(0.04%)d0.00(0.42%)	0.000012946	4.241802315 Hartree
90	RY*(1)C2 s(1.09%)p85.51(93.34%)d5.10(5.57%)	0.002712223	0.786945364 Hartree
91	RY*(2)C2 s(0.05%)p99.99(93.98%)d99.99(5.98%)	0.002402168	0.904837714 Hartree
92	RY*(3)C2 s(55.96%)p0.73(40.69%)d0.06(3.35%)	0.001020617	1.120074235 Hartree
93	RY*(4)C2 s(14.98%)p2.72(40.72%)d2.96(44.29%)	0.000195104	1.341649568 Hartree
94	RY*(5)C2 s(30.51%)p0.65(19.78%)d1.63(49.72%)	0.000108380	1.821307550 Hartree
95	RY*(6)C2 s(0.97%)p8.14(7.88%)d94.11(91.15%)	0.000045270	1.918375030 Hartree
96	RY*(7)C2 s(2.41%)p0.11(0.27%)d40.33(97.31%)	0.000029147	1.997190610 Hartree
97	RY*(8)C2 s(2.43%)p0.39(0.94%)d39.71(96.63%)	0.000022328	2.191266748 Hartree
98	RY*(9)C2 s(0.39%)p1.06(0.41%)d99.99(99.20%)	0.000012742	1.912763581 Hartree
99	RY*(10)C2 s(91.30%)p0.02(2.13%)d0.07(6.57%)	0.000001082	3.800072726 Hartree
100	RY*(1)H3 s(100.00%)	0.001177102	0.679569907 Hartree
101	RY*(1)H4 s(100.00%)	0.000958892	0.684715555 Hartree
102	RY*(1)H5 s(100.00%)	0.001007933	0.630599982 Hartree
103	RY*(1)C6 s(0.65%)p99.99(95.94%)d5.26(3.41%)	0.002862807	0.743569510 Hartree
104	RY*(2)C6 s(0.50%)p99.99(91.04%)d16.92(8.46%)	0.002286018	0.841613855 Hartree
105	RY*(3)C6 s(62.14%)p0.57(35.71%)d0.03(2.14%)	0.000994926	1.061150837 Hartree
106	RY*(4)C6 s(15.57%)p2.84(44.20%)d2.58(40.23%)	0.000169821	1.296405789 Hartree
107	RY*(5)C6 s(15.57%)p1.20(18.74%)d4.22(65.69%)	0.000129673	1.766658765 Hartree
108	RY*(6)C6 s(8.29%)p1.28(10.63%)d9.78(81.07%)	0.000079544	1.987740353 Hartree
109	RY*(7)C6 s(2.00%)p0.52(1.03%)d48.61(96.97%)	0.000021023	2.204369071 Hartree
110	RY*(8)C6 s(94.26%)p0.02(1.70%)d0.04(4.05%)	0.000001352	3.924943738 Hartree
111	RY*(9)C6 s(0.93%)p1.16(1.09%)d99.99(97.98%)	0.000008009	1.871968050 Hartree
112	RY*(10)C6 s(0.15%)p0.52(0.08%)d99.99(99.76%)	0.000004557	1.921927441 Hartree
113	RY*(1)H7 s(100.00%)	0.000913959	0.676240019 Hartree
114	RY*(1)H8 s(100.00%)	0.001122220	0.636850931 Hartree
115	RY*(1)H9 s(100.00%)	0.000847183	0.637208692 Hartree
116	RY*(1)C10 s(1.19%)p78.70(93.27%)d4.68(5.54%)	0.005158282	1.192723267 Hartree
117	RY*(2)C10 s(0.08%)p99.99(95.38%)d59.56(4.55%)	0.004771792	1.096666667 Hartree
118	RY*(3)C10 s(1.32%)p71.21(94.33%)d3.28(4.35%)	0.003101701	0.752636528 Hartree
119	RY*(4)C10 s(96.49%)p0.03(2.51%)d0.01(1.01%)	0.001410571	1.057403579 Hartree
120	RY*(5)C10 s(0.28%)p2.57(0.71%)d99.99(99.01%)	0.000696227	1.879738497 Hartree
121	RY*(6)C10 s(0.71%)p2.99(2.11%)d99.99(97.19%)	0.000227057	2.178103998 Hartree
122	RY*(7)C10 s(0.12%)p49.87(6.05%)d99.99(93.82%)	0.000142077	2.066076907 Hartree
123	RY*(8)C10 s(0.47%)p11.93(5.59%)d99.99(93.95%)	0.000072944	2.208394200 Hartree
124	RY*(9)C10 s(36.34%)p0.00(0.12%)d1.75(63.54%)	0.000058555	3.041351691 Hartree
125	RY*(10)C10 s(63.05%)p0.00(0.05%)d0.59(36.89%)	0.000021739	3.446406525 Hartree
126	RY*(1)C11 s(0.03%)p99.99(92.84%)d99.99(7.13%)	0.004381692	1.218930618 Hartree
127	RY*(2)C11 s(0.89%)p99.99(96.77%)d2.62(2.34%)	0.002619422	0.873535589 Hartree
128	RY*(3)C11 s(0.12%)p99.99(25.10%)d99.99(74.78%)	0.000576475	1.567269602 Hartree
129	RY*(4)C11 s(8.51%)p7.09(60.35%)d3.66(31.14%)	0.000379361	1.026254064 Hartree
130	RY*(5)C11 s(90.32%)p0.08(7.37%)d0.03(2.31%)	0.000333852	1.007013866 Hartree
131	RY*(6)C11 s(4.74%)p0.41(1.96%)d19.66(93.29%)	0.000087887	2.433853792 Hartree
132	RY*(7)C11 s(59.63%)p0.00(0.24%)d0.67(40.13%)	0.000037109	3.413326165 Hartree
133	RY*(8)C11 s(0.12%)p62.55(7.24%)d99.99(92.64%)	0.000035591	2.206420339 Hartree
134	RY*(9)C11 s(0.23%)p35.00(8.08%)d99.99(91.69%)	0.000014553	1.718291852 Hartree
135	RY*(10)C11 s(35.47%)p0.00(0.17%)d1.81(64.36%)	0.000012313	2.902214486 Hartree
136	RY*(1)C12 s(0.32%)p99.99(95.20%)d13.80(4.48%)	0.004758021	1.188263096 Hartree
137	RY*(2)C12 s(0.05%)p99.99(98.17%)d37.51(1.78%)	0.003498789	0.738733851 Hartree
138	RY*(3)C12 s(0.00%)p1.00(26.10%)d2.83(73.90%)	0.000746575	1.549232664 Hartree
139	RY*(4)C12 s(0.41%)p99.99(66.06%)d82.34(33.54%)	0.000413626	1.004582724 Hartree
140	RY*(5)C12 s(95.14%)p0.00(0.41%)d0.05(4.45%)	0.000341299	1.136897321 Hartree
141	RY*(6)C12 s(2.69%)p0.33(0.88%)d35.81(96.42%)	0.000082513	2.299849372 Hartree
142	RY*(7)C12 s(70.10%)p0.00(0.10%)d0.43(29.80%)	0.000037058	3.581074486 Hartree
143	RY*(8)C12 s(1.47%)p3.79(5.57%)d63.32(92.96%)	0.000044477	2.201003983 Hartree
144	RY*(9)C12 s(0.95%)p7.80(7.38%)d97.01(91.68%)	0.000007010	1.737885710 Hartree
145	RY*(10)C12 s(28.91%)p0.01(0.29%)d2.45(70.80%)	0.000008875	2.774002891 Hartree
146	RY*(1)C13 s(0.01%)p1.00(98.18%)d0.02(1.82%)	0.007162396	1.050384022 Hartree
147	RY*(2)C13 s(3.30%)p26.91(88.86%)d2.38(7.84%)	0.005088145	1.139795903 Hartree
148	RY*(3)C13 s(95.24%)p0.04(3.65%)d0.01(1.10%)	0.000756286	0.908667931 Hartree
149	RY*(4)C13 s(0.01%)p1.00(16.63%)d5.01(83.36%)	0.000759675	1.656446604 Hartree
150	RY*(5)C13 s(0.08%)p99.99(53.01%)d99.99(46.92%)	0.000679893	1.207591199 Hartree
151	RY*(6)C13 s(0.00%)p1.00(30.32%)d2.30(69.68%)	0.000292409	1.478392806 Hartree
152	RY*(7)C13 s(2.28%)p0.39(0.90%)d42.39(96.82%)	0.000273199	2.399401529 Hartree
153	RY*(8)C13 s(0.35%)p23.55(8.32%)d99.99(91.32%)	0.000191266	2.189055920 Hartree
154	RY*(9)C13 s(68.02%)p0.00(0.18%)d0.47(31.80%)	0.000047806	3.647202787 Hartree
155	RY*(10)C13 s(30.80%)p0.00(0.08%)d2.24(69.12%)	0.000014732	2.750987098 Hartree
156	RY*(1)C14 s(0.14%)p99.99(94.76%)d36.15(5.10%)	0.004592661	1.183807934 Hartree
157	RY*(2)C14 s(0.01%)p1.00(98.23%)d0.02(1.76%)	0.003417051	0.741592084 Hartree
158	RY*(3)C14 s(0.02%)p99.99(30.62%)d99.99(69.36%)	0.000723405	1.490444978 Hartree
159	RY*(4)C14 s(0.52%)p99.99(62.48%)d70.94(36.99%)	0.000439507	1.050436283 Hartree
160	RY*(5)C14 s(96.25%)p0.00(0.28%)d0.04(3.47%)	0.000320202	1.094476995 Hartree
161	RY*(6)C14 s(2.75%)p0.33(0.92%)d35.00(96.33%)	0.000080619	2.326647921 Hartree
162	RY*(7)C14 s(67.79%)p0.00(0.18%)d0.47(32.03%)	0.000034663	3.556577885 Hartree
163	RY*(8)C14 s(1.74%)p3.41(5.93%)d53.15(92.33%)	0.000037739	2.191067551 Hartree
164	RY*(9)C14 s(1.11%)p5.96(6.60%)d83.34(92.29%)	0.000009512	1.742026053 Hartree
165	RY*(10)C14 s(29.71%)p0.00(0.14%)d2.36(70.15%)	0.000008827	2.794591591 Hartree
166	RY*(1)C15 s(0.04%)p99.99(93.56%)d99.99(6.39%)	0.004762564	1.221908466 Hartree
167	RY*(2)C15 s(1.02%)p95.21(97.31%)d1.63(1.67%)	0.003039177	0.749496058 Hartree
168	RY*(3)C15 s(0.34%)p99.99(35.36%)d99.99(64.30%)	0.000559710	1.433587003 Hartree
169	RY*(4)C15 s(5.02%)p11.23(56.44%)d7.67(38.54%)	0.000414530	1.111479408 Hartree
170	RY*(5)C15 s(93.16%)p0.03(2.77%)d0.04(4.07%)	0.000342814	1.074174319 Hartree
171	RY*(6)C15 s(3.45%)p0.48(1.64%)d27.49(94.90%)	0.000089672	2.394259845 Hartree
172	RY*(7)C15 s(95.60%)p0.00(0.24%)d0.04(4.16%)	0.000027335	4.085770658 Hartree
173	RY*(8)C15 s(0.06%)p99.99(6.39%)d99.99(93.55%)	0.000023134	1.756427719 Hartree
174	RY*(9)C15 s(1.14%)p5.49(6.24%)d81.55(92.62%)	0.000030650	2.197995667 Hartree
175	RY*(10)C15 s(0.22%)p0.77(0.17%)d99.99(99.62%)	0.000024544	2.218364492 Hartree
176	RY*(1)H16 s(100.00%)	0.001035914	0.583852223 Hartree
177	RY*(1)H17 s(100.00%)	0.001417131	0.560654949 Hartree
178	RY*(1)N18 s(3.17%)p30.30(95.95%)d0.28(0.88%)	0.012914615	1.046312715 Hartree
179	RY*(2)N18 s(0.42%)p98.88(41.80%)d99.99(57.78%)	0.005806721	1.694955138 Hartree
180	RY*(3)N18 s(0.00%)p1.00(9.74%)d9.27(90.26%)	0.005384854	1.784322711 Hartree
181	RY*(4)N18 s(9.20%)p4.54(41.76%)d5.33(49.04%)	0.003147366	1.744326155 Hartree
182	RY*(5)N18 s(2.92%)p3.39(9.90%)d29.81(87.18%)	0.001246393	2.275922260 Hartree
183	RY*(6)N18 s(0.00%)p1.00(27.99%)d2.57(72.01%)	0.001205680	1.522121549 Hartree
184	RY*(7)N18 s(76.34%)p0.03(2.60%)d0.28(21.06%)	0.000209148	1.584046476 Hartree
185	RY*(8)N18 s(71.95%)p0.11(8.13%)d0.28(19.92%)	0.000084346	2.841905502 Hartree
186	RY*(9)N18 s(0.00%)p1.00(62.52%)d0.60(37.48%)	0.000019215	1.146651505 Hartree
187	RY*(10)N18 s(36.11%)p0.00(0.02%)d1.77(63.87%)	0.000006717	2.845562845 Hartree
188	RY*(1)O19 s(1.14%)p82.76(94.69%)d3.64(4.16%)	0.002512480	1.072669738 Hartree
189	RY*(2)O19 s(0.00%)p1.00(92.35%)d0.08(7.65%)	0.001995673	1.000009414 Hartree
190	RY*(3)O19 s(70.57%)p0.30(21.31%)d0.12(8.12%)	0.000709414	1.638151771 Hartree
191	RY*(4)O19 s(5.55%)p10.72(59.44%)d6.31(35.02%)	0.000060048	1.512938735 Hartree
192	RY*(5)O19 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000025064	1.810482744 Hartree
193	RY*(6)O19 s(96.67%)p0.02(2.15%)d0.01(1.18%)	0.000009454	3.347082888 Hartree
194	RY*(7)O19 s(18.97%)p0.98(18.62%)d3.29(62.41%)	0.000008135	1.835011415 Hartree
195	RY*(8)O19 s(6.67%)p0.60(3.97%)d13.39(89.35%)	0.000011310	2.250849720 Hartree
196	RY*(9)O19 s(0.22%)p33.27(7.24%)d99.99(92.54%)	0.000000344	1.958315318 Hartree
197	RY*(10)O19 s(0.06%)p8.35(0.52%)d99.99(99.42%)	0.000002903	2.044339060 Hartree
198	RY*(1)O20 s(72.10%)p0.34(24.55%)d0.05(3.35%)	0.001627499	1.532663267 Hartree
199	RY*(2)O20 s(0.38%)p99.99(96.25%)d8.81(3.37%)	0.000962749	1.071411602 Hartree
200	RY*(3)O20 s(0.00%)p1.00(94.33%)d0.06(5.67%)	0.000656928	1.005242892 Hartree
201	RY*(4)O20 s(25.27%)p2.94(74.33%)d0.02(0.41%)	0.000014756	0.974984418 Hartree
202	RY*(5)O20 s(2.28%)p0.60(1.36%)d42.21(96.36%)	0.000015610	2.400686838 Hartree
203	RY*(6)O20 s(99.50%)p0.00(0.46%)d0.00(0.04%)	0.000003396	3.388880117 Hartree
204	RY*(7)O20 s(0.04%)p9.70(0.37%)d99.99(99.59%)	0.000010962	1.866563129 Hartree
205	RY*(8)O20 s(0.03%)p95.65(3.05%)d99.99(96.92%)	0.000011994	2.244339725 Hartree
206	RY*(9)O20 s(0.01%)p99.99(5.15%)d99.99(94.83%)	0.000000309	1.913375275 Hartree
207	RY*(10)O20 s(0.22%)p2.62(0.59%)d99.99(99.19%)	0.000000776	1.904573474 Hartree
208	RY*(1)H21 s(100.00%)	0.001640128	0.568885330 Hartree
209	RY*(1)H22 s(100.00%)	0.000832851	0.631641863 Hartree
210	RY*(1)Cl23 s(0.01%)p99.99(55.60%)d99.99(44.39%)	0.002829289	0.676775604 Hartree
211	RY*(2)Cl23 s(0.44%)p99.99(52.64%)d99.99(46.93%)	0.002607463	0.666620049 Hartree
212	RY*(3)Cl23 s(31.08%)p1.84(57.08%)d0.38(11.84%)	0.001095429	0.547877834 Hartree
213	RY*(4)Cl23 s(20.29%)p0.22(4.43%)d3.71(75.28%)	0.000103335	1.046065278 Hartree
214	RY*(5)Cl23 s(3.63%)p5.71(20.74%)d20.83(75.63%)	0.000076904	0.936310465 Hartree
215	RY*(6)Cl23 s(11.87%)p1.60(19.03%)d5.82(69.10%)	0.000042037	0.799144771 Hartree
216	RY*(7)Cl23 s(8.68%)p0.63(5.49%)d9.89(85.83%)	0.000043034	0.850357580 Hartree
217	RY*(8)Cl23 s(98.84%)p0.01(0.50%)d0.01(0.66%)	0.000000406	4.232000526 Hartree
218	RY*(9)Cl23 s(13.54%)p3.13(42.33%)d3.26(44.13%)	0.000009650	0.780415918 Hartree
219	RY*(10)Cl23 s(11.42%)p3.75(42.85%)d4.00(45.72%)	0.000003658	0.782388449 Hartree

Natural Bond Orbitals

Display Range		- / 219
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	194, 195	1.983097673	-0.632933894 Hartree
2	BD(1)C1-C6	196, 197	1.976668284	-0.632041452 Hartree
3	BD(1)C1-C10	198, 199	1.973859703	-0.651509734 Hartree
4	BD(1)C1-Cl23	200, 201	1.978814645	-0.722101925 Hartree
5	BD(1)C2-H3	202, 203	1.988491268	-0.523939419 Hartree
6	BD(1)C2-H4	204, 205	1.981641622	-0.528403128 Hartree
7	BD(1)C2-H5	206, 207	1.988794591	-0.521827273 Hartree
8	BD(1)C6-H7	208, 209	1.988414965	-0.523031308 Hartree
9	BD(1)C6-H8	210, 211	1.987380141	-0.520910514 Hartree
10	BD(1)C6-H9	212, 213	1.981800092	-0.524314445 Hartree
11	BD(1)C10-C11	214, 215	1.977436750	-0.711074766 Hartree
12	BD(2)C10-C11	216, 217	1.628532673	-0.273197241 Hartree
13	BD(1)C10-C15	218, 219	1.979135271	-0.711091658 Hartree
14	BD(1)C11-C12	220, 221	1.976436366	-0.706983828 Hartree
15	BD(1)C11-H22	222, 223	1.981042881	-0.553457858 Hartree
16	BD(1)C12-C13	224, 225	1.980184269	-0.724247182 Hartree
17	BD(2)C12-C13	226, 227	1.632270905	-0.282199566 Hartree
18	BD(1)C12-H21	228, 229	1.980458324	-0.545793305 Hartree
19	BD(1)C13-C14	230, 231	1.978538130	-0.727039988 Hartree
20	BD(1)C13-N18	232, 233	1.988846966	-0.803101028 Hartree
21	BD(1)C14-C15	234, 235	1.976161746	-0.707643681 Hartree
22	BD(2)C14-C15	236, 237	1.657503678	-0.273993056 Hartree
23	BD(1)C14-H17	238, 239	1.981169727	-0.550305802 Hartree
24	BD(1)C15-H16	240, 241	1.981644867	-0.551258052 Hartree
25	BD(1)N18-O19	242, 243	1.994700192	-1.056259017 Hartree
26	BD(2)N18-O19	244, 245	1.987142610	-0.448973757 Hartree
27	BD(1)N18-O20	246, 247	1.990403123	-0.750108617 Hartree
28	CR(1)C1	248	1.998882989	-10.150500446 Hartree
29	CR(1)C2	249	1.999343479	-10.068176612 Hartree
30	CR(1)C6	250	1.999323425	-10.069470323 Hartree
31	CR(1)C10	251	1.998990648	-10.094732449 Hartree
32	CR(1)C11	252	1.999059991	-10.088453309 Hartree
33	CR(1)C12	253	1.999061185	-10.097347726 Hartree
34	CR(1)C13	254	1.998752028	-10.151174879 Hartree
35	CR(1)C14	255	1.999054481	-10.099829767 Hartree
36	CR(1)C15	256	1.999061085	-10.090297459 Hartree
37	CR(1)N18	257	1.999500517	-14.443053824 Hartree
38	CR(1)O19	258	1.999834914	-19.004766078 Hartree
39	CR(1)O20	259	1.999942372	-19.013743719 Hartree
40	CR(1)Cl23	260	1.999999835	-100.095617631 Hartree
41	CR(2)Cl23	261	1.999772598	-10.574817413 Hartree
42	CR(3)Cl23	262	1.999974129	-7.216035782 Hartree
43	CR(4)Cl23	263	1.999958621	-7.217038285 Hartree
44	CR(5)Cl23	264	1.999940045	-7.218666598 Hartree
45	LP(1)O19	265	1.981957892	-0.826081832 Hartree
46	LP(2)O19	266	1.869464234	-0.308501622 Hartree
47	LP(1)O20	267	1.988339245	-0.875151816 Hartree
48	LP(2)O20	268	1.947087856	-0.264883957 Hartree
49	LP(3)O20	269	1.528148348	-0.249605236 Hartree
50	LP(1)Cl23	270	1.992315557	-0.939152711 Hartree
51	LP(2)Cl23	271	1.966778690	-0.323831119 Hartree
52	LP(3)Cl23	272	1.960927479	-0.324949959 Hartree
53	RY*(1)C1	273	0.007936435	0.865001891 Hartree
54	RY*(2)C1	274	0.005602042	0.802326980 Hartree
55	RY*(3)C1	275	0.005211008	0.871559452 Hartree
56	RY*(4)C1	276	0.000925569	1.912890470 Hartree
57	RY*(5)C1	277	0.000648200	1.961864405 Hartree
58	RY*(6)C1	278	0.000535727	2.090382138 Hartree
59	RY*(7)C1	279	0.000476513	2.179645362 Hartree
60	RY*(8)C1	280	0.000360291	1.962163783 Hartree
61	RY*(9)C1	281	0.000206406	1.680162907 Hartree
62	RY*(10)C1	282	0.000012946	4.241802315 Hartree
63	RY*(1)C2	283	0.002712223	0.786945364 Hartree
64	RY*(2)C2	284	0.002402168	0.904837714 Hartree
65	RY*(3)C2	285	0.001020617	1.120074235 Hartree
66	RY*(4)C2	286	0.000195104	1.341649568 Hartree
67	RY*(5)C2	287	0.000108380	1.821307550 Hartree
68	RY*(6)C2	288	0.000045270	1.918375030 Hartree
69	RY*(7)C2	289	0.000029147	1.997190610 Hartree
70	RY*(8)C2	290	0.000022328	2.191266748 Hartree
71	RY*(9)C2	291	0.000012742	1.912763581 Hartree
72	RY*(10)C2	292	0.000001082	3.800072726 Hartree
73	RY*(1)H3	293	0.001177102	0.679569907 Hartree
74	RY*(1)H4	294	0.000958892	0.684715555 Hartree
75	RY*(1)H5	295	0.001007933	0.630599982 Hartree
76	RY*(1)C6	296	0.002862807	0.743569510 Hartree
77	RY*(2)C6	297	0.002286018	0.841613855 Hartree
78	RY*(3)C6	298	0.000994926	1.061150837 Hartree
79	RY*(4)C6	299	0.000169821	1.296405789 Hartree
80	RY*(5)C6	300	0.000129673	1.766658765 Hartree
81	RY*(6)C6	301	0.000079544	1.987740353 Hartree
82	RY*(7)C6	302	0.000021023	2.204369071 Hartree
83	RY*(8)C6	303	0.000001352	3.924943738 Hartree
84	RY*(9)C6	304	0.000008009	1.871968050 Hartree
85	RY*(10)C6	305	0.000004557	1.921927441 Hartree
86	RY*(1)H7	306	0.000913959	0.676240019 Hartree
87	RY*(1)H8	307	0.001122220	0.636850931 Hartree
88	RY*(1)H9	308	0.000847183	0.637208692 Hartree
89	RY*(1)C10	309	0.005158282	1.192723267 Hartree
90	RY*(2)C10	310	0.004771792	1.096666667 Hartree
91	RY*(3)C10	311	0.003101701	0.752636528 Hartree
92	RY*(4)C10	312	0.001410571	1.057403579 Hartree
93	RY*(5)C10	313	0.000696227	1.879738497 Hartree
94	RY*(6)C10	314	0.000227057	2.178103998 Hartree
95	RY*(7)C10	315	0.000142077	2.066076907 Hartree
96	RY*(8)C10	316	0.000072944	2.208394200 Hartree
97	RY*(9)C10	317	0.000058555	3.041351691 Hartree
98	RY*(10)C10	318	0.000021739	3.446406525 Hartree
99	RY*(1)C11	319	0.004381692	1.218930618 Hartree
100	RY*(2)C11	320	0.002619422	0.873535589 Hartree
101	RY*(3)C11	321	0.000576475	1.567269602 Hartree
102	RY*(4)C11	322	0.000379361	1.026254064 Hartree
103	RY*(5)C11	323	0.000333852	1.007013866 Hartree
104	RY*(6)C11	324	0.000087887	2.433853792 Hartree
105	RY*(7)C11	325	0.000037109	3.413326165 Hartree
106	RY*(8)C11	326	0.000035591	2.206420339 Hartree
107	RY*(9)C11	327	0.000014553	1.718291852 Hartree
108	RY*(10)C11	328	0.000012313	2.902214486 Hartree
109	RY*(1)C12	329	0.004758021	1.188263096 Hartree
110	RY*(2)C12	330	0.003498789	0.738733851 Hartree
111	RY*(3)C12	331	0.000746575	1.549232664 Hartree
112	RY*(4)C12	332	0.000413626	1.004582724 Hartree
113	RY*(5)C12	333	0.000341299	1.136897321 Hartree
114	RY*(6)C12	334	0.000082513	2.299849372 Hartree
115	RY*(7)C12	335	0.000037058	3.581074486 Hartree
116	RY*(8)C12	336	0.000044477	2.201003983 Hartree
117	RY*(9)C12	337	0.000007010	1.737885710 Hartree
118	RY*(10)C12	338	0.000008875	2.774002891 Hartree
119	RY*(1)C13	339	0.007162396	1.050384022 Hartree
120	RY*(2)C13	340	0.005088145	1.139795903 Hartree
121	RY*(3)C13	341	0.000756286	0.908667931 Hartree
122	RY*(4)C13	342	0.000759675	1.656446604 Hartree
123	RY*(5)C13	343	0.000679893	1.207591199 Hartree
124	RY*(6)C13	344	0.000292409	1.478392806 Hartree
125	RY*(7)C13	345	0.000273199	2.399401529 Hartree
126	RY*(8)C13	346	0.000191266	2.189055920 Hartree
127	RY*(9)C13	347	0.000047806	3.647202787 Hartree
128	RY*(10)C13	348	0.000014732	2.750987098 Hartree
129	RY*(1)C14	349	0.004592661	1.183807934 Hartree
130	RY*(2)C14	350	0.003417051	0.741592084 Hartree
131	RY*(3)C14	351	0.000723405	1.490444978 Hartree
132	RY*(4)C14	352	0.000439507	1.050436283 Hartree
133	RY*(5)C14	353	0.000320202	1.094476995 Hartree
134	RY*(6)C14	354	0.000080619	2.326647921 Hartree
135	RY*(7)C14	355	0.000034663	3.556577885 Hartree
136	RY*(8)C14	356	0.000037739	2.191067551 Hartree
137	RY*(9)C14	357	0.000009512	1.742026053 Hartree
138	RY*(10)C14	358	0.000008827	2.794591591 Hartree
139	RY*(1)C15	359	0.004762564	1.221908466 Hartree
140	RY*(2)C15	360	0.003039177	0.749496058 Hartree
141	RY*(3)C15	361	0.000559710	1.433587003 Hartree
142	RY*(4)C15	362	0.000414530	1.111479408 Hartree
143	RY*(5)C15	363	0.000342814	1.074174319 Hartree
144	RY*(6)C15	364	0.000089672	2.394259845 Hartree
145	RY*(7)C15	365	0.000027335	4.085770658 Hartree
146	RY*(8)C15	366	0.000023134	1.756427719 Hartree
147	RY*(9)C15	367	0.000030650	2.197995667 Hartree
148	RY*(10)C15	368	0.000024544	2.218364492 Hartree
149	RY*(1)H16	369	0.001035914	0.583852223 Hartree
150	RY*(1)H17	370	0.001417131	0.560654949 Hartree
151	RY*(1)N18	371	0.012914615	1.046312715 Hartree
152	RY*(2)N18	372	0.005806721	1.694955138 Hartree
153	RY*(3)N18	373	0.005384854	1.784322711 Hartree
154	RY*(4)N18	374	0.003147366	1.744326155 Hartree
155	RY*(5)N18	375	0.001246393	2.275922260 Hartree
156	RY*(6)N18	376	0.001205680	1.522121549 Hartree
157	RY*(7)N18	377	0.000209148	1.584046476 Hartree
158	RY*(8)N18	378	0.000084346	2.841905502 Hartree
159	RY*(9)N18	379	0.000019215	1.146651505 Hartree
160	RY*(10)N18	380	0.000006717	2.845562845 Hartree
161	RY*(1)O19	381	0.002512480	1.072669738 Hartree
162	RY*(2)O19	382	0.001995673	1.000009414 Hartree
163	RY*(3)O19	383	0.000709414	1.638151771 Hartree
164	RY*(4)O19	384	0.000060048	1.512938735 Hartree
165	RY*(5)O19	385	0.000025064	1.810482744 Hartree
166	RY*(6)O19	386	0.000009454	3.347082888 Hartree
167	RY*(7)O19	387	0.000008135	1.835011415 Hartree
168	RY*(8)O19	388	0.000011310	2.250849720 Hartree
169	RY*(9)O19	389	0.000000344	1.958315318 Hartree
170	RY*(10)O19	390	0.000002903	2.044339060 Hartree
171	RY*(1)O20	391	0.001627499	1.532663267 Hartree
172	RY*(2)O20	392	0.000962749	1.071411602 Hartree
173	RY*(3)O20	393	0.000656928	1.005242892 Hartree
174	RY*(4)O20	394	0.000014756	0.974984418 Hartree
175	RY*(5)O20	395	0.000015610	2.400686838 Hartree
176	RY*(6)O20	396	0.000003396	3.388880117 Hartree
177	RY*(7)O20	397	0.000010962	1.866563129 Hartree
178	RY*(8)O20	398	0.000011994	2.244339725 Hartree
179	RY*(9)O20	399	0.000000309	1.913375275 Hartree
180	RY*(10)O20	400	0.000000776	1.904573474 Hartree
181	RY*(1)H21	401	0.001640128	0.568885330 Hartree
182	RY*(1)H22	402	0.000832851	0.631641863 Hartree
183	RY*(1)Cl23	403	0.002829289	0.676775604 Hartree
184	RY*(2)Cl23	404	0.002607463	0.666620049 Hartree
185	RY*(3)Cl23	405	0.001095429	0.547877834 Hartree
186	RY*(4)Cl23	406	0.000103335	1.046065278 Hartree
187	RY*(5)Cl23	407	0.000076904	0.936310465 Hartree
188	RY*(6)Cl23	408	0.000042037	0.799144771 Hartree
189	RY*(7)Cl23	409	0.000043034	0.850357580 Hartree
190	RY*(8)Cl23	410	0.000000406	4.232000526 Hartree
191	RY*(9)Cl23	411	0.000009650	0.780415918 Hartree
192	RY*(10)Cl23	412	0.000003658	0.782388449 Hartree
193	BD*(1)C1-C2		0.026225621	0.331172672 Hartree
194	BD*(1)C1-C6		0.028476176	0.328278507 Hartree
195	BD*(1)C1-C10		0.045152565	0.349447087 Hartree
196	BD*(1)C1-Cl23		0.047496426	0.126922258 Hartree
197	BD*(1)C2-H3		0.006239333	0.433683724 Hartree
198	BD*(1)C2-H4		0.008759517	0.425223748 Hartree
199	BD*(1)C2-H5		0.006277933	0.445709940 Hartree
200	BD*(1)C6-H7		0.006003770	0.440368975 Hartree
201	BD*(1)C6-H8		0.006664844	0.441309472 Hartree
202	BD*(1)C6-H9		0.008138820	0.434702554 Hartree
203	BD*(1)C10-C11		0.021211238	0.509842467 Hartree
204	BD*(2)C10-C11		0.329971438	-0.001772730 Hartree
205	BD*(1)C10-C15		0.020646408	0.510043121 Hartree
206	BD*(1)C11-C12		0.012156102	0.514804610 Hartree
207	BD*(1)C11-H22		0.011866377	0.439554772 Hartree
208	BD*(1)C12-C13		0.018503457	0.499412447 Hartree
209	BD*(2)C12-C13		0.375318823	-0.012784778 Hartree
210	BD*(1)C12-H21		0.011742520	0.454496312 Hartree
211	BD*(1)C13-C14		0.019126188	0.497847613 Hartree
212	BD*(1)C13-N18		0.085698292	0.229006929 Hartree
213	BD*(1)C14-C15		0.011447049	0.509297384 Hartree
214	BD*(2)C14-C15		0.283156614	-0.004812420 Hartree
215	BD*(1)C14-H17		0.011506794	0.447804410 Hartree
216	BD*(1)C15-H16		0.011143077	0.443471906 Hartree
217	BD*(1)N18-O19		0.032754903	0.364707587 Hartree
218	BD*(2)N18-O19		0.569532121	-0.139069362 Hartree
219	BD*(1)N18-O20		0.098967603	0.110632807 Hartree

Quote

"A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG

WebMO Job Summary

609248: 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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