WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₉H₁₁NO₂
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-554.786467522 Hartree
Dipole Moment	4.4751 Debye
Server	batch (114166)
CPU time	416 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.4190115	0.11404594775
b	0.4046676	0.01349825819
c	0.3634953	0.01212489809

Partial Charges

Atom	Symbol	Charge
1	C	-0.540213
2	C	0.601632
3	N	-0.711177
4	C	0.352512
5	C	-0.164253
6	C	-0.189178
7	C	0.379904
8	C	-0.198878
9	C	-0.206556
10	H	0.118932
11	H	0.131297
12	O	-0.508690
13	C	-0.213421
14	H	0.169544
15	H	0.149154
16	H	0.149154
17	H	0.142380
18	H	0.188878
19	H	0.326449
20	O	-0.496922
21	H	0.189056
22	H	0.141341
23	H	0.189056

Molecular Orbitals

Display Range		- / 202
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.17466 Hartree
2	-	2	-19.11204 Hartree
3	-	2	-14.37535 Hartree
4	-	2	-10.29198 Hartree
5	-	2	-10.24201 Hartree
6	-	2	-10.24022 Hartree
7	-	2	-10.22891 Hartree
8	-	2	-10.19504 Hartree
9	-	2	-10.19435 Hartree
10	-	2	-10.18993 Hartree
11	-	2	-10.18199 Hartree
12	-	2	-10.18125 Hartree
13	-	2	-1.06037 Hartree
14	-	2	-1.03245 Hartree
15	-	2	-0.93768 Hartree
16	-	2	-0.84370 Hartree
17	-	2	-0.76368 Hartree
18	-	2	-0.74811 Hartree
19	-	2	-0.72963 Hartree
20	-	2	-0.69222 Hartree
21	-	2	-0.62416 Hartree
22	-	2	-0.60987 Hartree
23	-	2	-0.56858 Hartree
24	-	2	-0.53934 Hartree
25	-	2	-0.52109 Hartree
26	-	2	-0.48451 Hartree
27	-	2	-0.46654 Hartree
28	-	2	-0.46617 Hartree
29	-	2	-0.45043 Hartree
30	-	2	-0.44476 Hartree
31	-	2	-0.42464 Hartree
32	-	2	-0.41853 Hartree
33	-	2	-0.41042 Hartree
34	-	2	-0.39901 Hartree
35	-	2	-0.39482 Hartree
36	-	2	-0.38586 Hartree
37	-	2	-0.36521 Hartree
38	-	2	-0.35892 Hartree
39	-	2	-0.32734 Hartree
40	-	2	-0.32545 Hartree
41	-	2	-0.27900 Hartree
42	-	2	-0.24953 Hartree
43	-	2	-0.24794 Hartree
44	-	2	-0.19894 Hartree
45	-	0	-0.00206 Hartree
46	-	0	0.00140 Hartree
47	-	0	0.05570 Hartree
48	-	0	0.06420 Hartree
49	-	0	0.09368 Hartree
50	-	0	0.10970 Hartree
51	-	0	0.12559 Hartree
52	-	0	0.13944 Hartree
53	-	0	0.14603 Hartree
54	-	0	0.15577 Hartree
55	-	0	0.16602 Hartree
56	-	0	0.17265 Hartree
57	-	0	0.17412 Hartree
58	-	0	0.17917 Hartree
59	-	0	0.18735 Hartree
60	-	0	0.20456 Hartree
61	-	0	0.22863 Hartree
62	-	0	0.24248 Hartree
63	-	0	0.26898 Hartree
64	-	0	0.30405 Hartree
65	-	0	0.32183 Hartree
66	-	0	0.32800 Hartree
67	-	0	0.35665 Hartree
68	-	0	0.37927 Hartree
69	-	0	0.41482 Hartree
70	-	0	0.48961 Hartree
71	-	0	0.50932 Hartree
72	-	0	0.51362 Hartree
73	-	0	0.52513 Hartree
74	-	0	0.53108 Hartree
75	-	0	0.53743 Hartree
76	-	0	0.54293 Hartree
77	-	0	0.55399 Hartree
78	-	0	0.56553 Hartree
79	-	0	0.58580 Hartree
80	-	0	0.58727 Hartree
81	-	0	0.59058 Hartree
82	-	0	0.60259 Hartree
83	-	0	0.61228 Hartree
84	-	0	0.61956 Hartree
85	-	0	0.62975 Hartree
86	-	0	0.63853 Hartree
87	-	0	0.65554 Hartree
88	-	0	0.67648 Hartree
89	-	0	0.68834 Hartree
90	-	0	0.71120 Hartree
91	-	0	0.73756 Hartree
92	-	0	0.74634 Hartree
93	-	0	0.77138 Hartree
94	-	0	0.80684 Hartree
95	-	0	0.82049 Hartree
96	-	0	0.82525 Hartree
97	-	0	0.84357 Hartree
98	-	0	0.84894 Hartree
99	-	0	0.85743 Hartree
100	-	0	0.86134 Hartree
101	-	0	0.87196 Hartree
102	-	0	0.88792 Hartree
103	-	0	0.89293 Hartree
104	-	0	0.91014 Hartree
105	-	0	0.93206 Hartree
106	-	0	0.93725 Hartree
107	-	0	0.95099 Hartree
108	-	0	0.95730 Hartree
109	-	0	0.97964 Hartree
110	-	0	0.99653 Hartree
111	-	0	1.00515 Hartree
112	-	0	1.02226 Hartree
113	-	0	1.04178 Hartree
114	-	0	1.05212 Hartree
115	-	0	1.08488 Hartree
116	-	0	1.13369 Hartree
117	-	0	1.16582 Hartree
118	-	0	1.18197 Hartree
119	-	0	1.22151 Hartree
120	-	0	1.24375 Hartree
121	-	0	1.26119 Hartree
122	-	0	1.28977 Hartree
123	-	0	1.29646 Hartree
124	-	0	1.33585 Hartree
125	-	0	1.34406 Hartree
126	-	0	1.36824 Hartree
127	-	0	1.38090 Hartree
128	-	0	1.41751 Hartree
129	-	0	1.44768 Hartree
130	-	0	1.45542 Hartree
131	-	0	1.48081 Hartree
132	-	0	1.49795 Hartree
133	-	0	1.51616 Hartree
134	-	0	1.52827 Hartree
135	-	0	1.54631 Hartree
136	-	0	1.59230 Hartree
137	-	0	1.68210 Hartree
138	-	0	1.69925 Hartree
139	-	0	1.76528 Hartree
140	-	0	1.79117 Hartree
141	-	0	1.80918 Hartree
142	-	0	1.81104 Hartree
143	-	0	1.82374 Hartree
144	-	0	1.83761 Hartree
145	-	0	1.86396 Hartree
146	-	0	1.86997 Hartree
147	-	0	1.89463 Hartree
148	-	0	1.91875 Hartree
149	-	0	1.93610 Hartree
150	-	0	1.94756 Hartree
151	-	0	1.98550 Hartree
152	-	0	2.01637 Hartree
153	-	0	2.02493 Hartree
154	-	0	2.05089 Hartree
155	-	0	2.07609 Hartree
156	-	0	2.09434 Hartree
157	-	0	2.10718 Hartree
158	-	0	2.14309 Hartree
159	-	0	2.14533 Hartree
160	-	0	2.14923 Hartree
161	-	0	2.20949 Hartree
162	-	0	2.21606 Hartree
163	-	0	2.24567 Hartree
164	-	0	2.24884 Hartree
165	-	0	2.30178 Hartree
166	-	0	2.31202 Hartree
167	-	0	2.32192 Hartree
168	-	0	2.34286 Hartree
169	-	0	2.35898 Hartree
170	-	0	2.38144 Hartree
171	-	0	2.42374 Hartree
172	-	0	2.44774 Hartree
173	-	0	2.52001 Hartree
174	-	0	2.54776 Hartree
175	-	0	2.59828 Hartree
176	-	0	2.61816 Hartree
177	-	0	2.66408 Hartree
178	-	0	2.67175 Hartree
179	-	0	2.70776 Hartree
180	-	0	2.73578 Hartree
181	-	0	2.76421 Hartree
182	-	0	2.77603 Hartree
183	-	0	2.83111 Hartree
184	-	0	2.90752 Hartree
185	-	0	2.95575 Hartree
186	-	0	2.99436 Hartree
187	-	0	2.99652 Hartree
188	-	0	3.14588 Hartree
189	-	0	3.30091 Hartree
190	-	0	3.44570 Hartree
191	-	0	4.03680 Hartree
192	-	0	4.05560 Hartree
193	-	0	4.09932 Hartree
194	-	0	4.12075 Hartree
195	-	0	4.13053 Hartree
196	-	0	4.18077 Hartree
197	-	0	4.23446 Hartree
198	-	0	4.31807 Hartree
199	-	0	4.35297 Hartree
200	-	0	4.43687 Hartree
201	-	0	4.54754 Hartree
202	-	0	4.79037 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.76226
2	C	0.68883
3	N	-0.62716
4	C	0.12793
5	C	-0.24521
6	C	-0.26043
7	C	0.30280
8	C	-0.31375
9	C	-0.24945
10	H	0.23036
11	H	0.24227
12	O	-0.52340
13	C	-0.31541
14	H	0.22925
15	H	0.20087
16	H	0.20087
17	H	0.25260
18	H	0.27890
19	H	0.41668
20	O	-0.62079
21	H	0.26153
22	H	0.22341
23	H	0.26153

Natural Atomic Orbitals

Display Range		- / 202
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997128	-10.195019124 Hartree
2	C1 Val(2s)	1.137373098	-0.213058358 Hartree
3	C1 Ryd(3s)	0.000316275	1.421148868 Hartree
4	C1 Ryd(4s)	0.000015415	4.101556925 Hartree
5	C1 Val(2p)	1.246311400	-0.099013913 Hartree
6	C1 Ryd(3p)	0.001989013	0.676509932 Hartree
7	C1 Val(2p)	1.107693927	-0.083411414 Hartree
8	C1 Ryd(3p)	0.000914032	0.544278833 Hartree
9	C1 Val(2p)	1.262966710	-0.104660906 Hartree
10	C1 Ryd(3p)	0.000503280	0.608116852 Hartree
11	C1 Ryd(3d)	0.000517886	2.041490319 Hartree
12	C1 Ryd(3d)	0.001025585	2.026147700 Hartree
13	C1 Ryd(3d)	0.000485078	1.885075651 Hartree
14	C1 Ryd(3d)	0.001149780	2.183614645 Hartree
15	C1 Ryd(3d)	0.000996499	2.078548613 Hartree
16	C2 Cor(1s)	1.999996908	-10.291955817 Hartree
17	C2 Val(2s)	0.783464955	-0.078625939 Hartree
18	C2 Ryd(3s)	0.003429951	1.352429339 Hartree
19	C2 Ryd(4s)	0.000310263	3.450111405 Hartree
20	C2 Val(2p)	0.755772599	0.074695428 Hartree
21	C2 Ryd(3p)	0.014597954	0.726578003 Hartree
22	C2 Val(2p)	0.929690729	-0.007155042 Hartree
23	C2 Ryd(3p)	0.008809342	0.900194641 Hartree
24	C2 Val(2p)	0.803699504	-0.110069728 Hartree
25	C2 Ryd(3p)	0.002046404	0.598689333 Hartree
26	C2 Ryd(3d)	0.002427280	2.437564183 Hartree
27	C2 Ryd(3d)	0.002773614	2.117913486 Hartree
28	C2 Ryd(3d)	0.000769704	1.937339451 Hartree
29	C2 Ryd(3d)	0.002961549	2.568092531 Hartree
30	C2 Ryd(3d)	0.000416569	2.294584276 Hartree
31	N3 Cor(1s)	1.999999815	-14.375303205 Hartree
32	N3 Val(2s)	1.252496700	-0.422721359 Hartree
33	N3 Ryd(3s)	0.000645415	1.636344031 Hartree
34	N3 Ryd(4s)	0.000035308	3.974795473 Hartree
35	N3 Val(2p)	1.368705544	-0.231501452 Hartree
36	N3 Ryd(3p)	0.002306331	1.411329934 Hartree
37	N3 Val(2p)	1.326826098	-0.215634907 Hartree
38	N3 Ryd(3p)	0.001780360	1.181112937 Hartree
39	N3 Val(2p)	1.668180443	-0.256263657 Hartree
40	N3 Ryd(3p)	0.002221823	0.790746591 Hartree
41	N3 Ryd(3d)	0.001266131	2.446434517 Hartree
42	N3 Ryd(3d)	0.000303753	1.796494155 Hartree
43	N3 Ryd(3d)	0.000461408	1.835704524 Hartree
44	N3 Ryd(3d)	0.000740801	2.390139631 Hartree
45	N3 Ryd(3d)	0.001187996	2.205366815 Hartree
46	C4 Cor(1s)	1.999997439	-10.228879473 Hartree
47	C4 Val(2s)	0.837451065	-0.052898438 Hartree
48	C4 Ryd(3s)	0.000684121	1.026690178 Hartree
49	C4 Ryd(4s)	0.000082464	4.208527958 Hartree
50	C4 Val(2p)	1.088762188	-0.012675263 Hartree
51	C4 Ryd(3p)	0.006272958	1.076755034 Hartree
52	C4 Val(2p)	0.890457576	0.015665227 Hartree
53	C4 Ryd(3p)	0.004149620	1.035457664 Hartree
54	C4 Val(2p)	1.038689705	-0.105021541 Hartree
55	C4 Ryd(3p)	0.001323011	0.674255923 Hartree
56	C4 Ryd(3d)	0.000786169	2.505863267 Hartree
57	C4 Ryd(3d)	0.000649572	1.934202852 Hartree
58	C4 Ryd(3d)	0.001152236	1.955439023 Hartree
59	C4 Ryd(3d)	0.001090621	2.490674421 Hartree
60	C4 Ryd(3d)	0.000522027	2.343545381 Hartree
61	C5 Cor(1s)	1.999997656	-10.181364828 Hartree
62	C5 Val(2s)	0.960835392	-0.074548748 Hartree
63	C5 Ryd(3s)	0.000557569	1.311307568 Hartree
64	C5 Ryd(4s)	0.000062036	4.046733894 Hartree
65	C5 Val(2p)	1.211987508	-0.033704320 Hartree
66	C5 Ryd(3p)	0.004760582	1.120148467 Hartree
67	C5 Val(2p)	1.061966224	0.009547681 Hartree
68	C5 Ryd(3p)	0.003856955	0.839744488 Hartree
69	C5 Val(2p)	0.997023958	-0.091732995 Hartree
70	C5 Ryd(3p)	0.000655007	0.641527292 Hartree
71	C5 Ryd(3d)	0.000945964	2.408509992 Hartree
72	C5 Ryd(3d)	0.000421693	1.820446075 Hartree
73	C5 Ryd(3d)	0.000554560	1.940368286 Hartree
74	C5 Ryd(3d)	0.000827752	2.412079362 Hartree
75	C5 Ryd(3d)	0.000760278	2.295404632 Hartree
76	C6 Cor(1s)	1.999997764	-10.181829229 Hartree
77	C6 Val(2s)	0.962653191	-0.081609970 Hartree
78	C6 Ryd(3s)	0.000617083	1.299506899 Hartree
79	C6 Ryd(4s)	0.000072363	4.051970215 Hartree
80	C6 Val(2p)	1.119537902	-0.017668509 Hartree
81	C6 Ryd(3p)	0.004058750	0.938197658 Hartree
82	C6 Val(2p)	1.139238424	-0.013289212 Hartree
83	C6 Ryd(3p)	0.005137608	0.956623908 Hartree
84	C6 Val(2p)	1.024935237	-0.095327100 Hartree
85	C6 Ryd(3p)	0.000748382	0.635147182 Hartree
86	C6 Ryd(3d)	0.000949380	2.396851361 Hartree
87	C6 Ryd(3d)	0.000450048	1.881760811 Hartree
88	C6 Ryd(3d)	0.000498772	1.884163924 Hartree
89	C6 Ryd(3d)	0.000780147	2.393533715 Hartree
90	C6 Ryd(3d)	0.000757971	2.287673100 Hartree
91	C7 Cor(1s)	1.999997200	-10.241977743 Hartree
92	C7 Val(2s)	0.832477393	-0.062524118 Hartree
93	C7 Ryd(3s)	0.001007936	1.236308094 Hartree
94	C7 Ryd(4s)	0.000130876	3.992525225 Hartree
95	C7 Val(2p)	1.074684090	-0.009774698 Hartree
96	C7 Ryd(3p)	0.004336690	0.957979367 Hartree
97	C7 Val(2p)	0.771744821	0.026630194 Hartree
98	C7 Ryd(3p)	0.007553143	0.980020260 Hartree
99	C7 Val(2p)	0.998547472	-0.104931262 Hartree
100	C7 Ryd(3p)	0.000768081	0.658475397 Hartree
101	C7 Ryd(3d)	0.001297855	2.498779200 Hartree
102	C7 Ryd(3d)	0.000664574	1.932720249 Hartree
103	C7 Ryd(3d)	0.001782515	2.000811178 Hartree
104	C7 Ryd(3d)	0.001667185	2.493649452 Hartree
105	C7 Ryd(3d)	0.000537283	2.358212574 Hartree
106	C8 Cor(1s)	1.999997773	-10.189929423 Hartree
107	C8 Val(2s)	0.956957837	-0.088356310 Hartree
108	C8 Ryd(3s)	0.000505399	1.230305351 Hartree
109	C8 Ryd(4s)	0.000076637	4.095769539 Hartree
110	C8 Val(2p)	1.195772030	-0.047734852 Hartree
111	C8 Ryd(3p)	0.004153603	1.114676854 Hartree
112	C8 Val(2p)	1.077475590	-0.008739266 Hartree
113	C8 Ryd(3p)	0.003255784	0.821622769 Hartree
114	C8 Val(2p)	1.071154496	-0.107235008 Hartree
115	C8 Ryd(3p)	0.000923831	0.633615091 Hartree
116	C8 Ryd(3d)	0.000895148	2.395160858 Hartree
117	C8 Ryd(3d)	0.000378681	1.811337621 Hartree
118	C8 Ryd(3d)	0.000572485	1.930732730 Hartree
119	C8 Ryd(3d)	0.000839882	2.404680804 Hartree
120	C8 Ryd(3d)	0.000795536	2.279645161 Hartree
121	C9 Cor(1s)	1.999997848	-10.194311192 Hartree
122	C9 Val(2s)	0.947941470	-0.086384009 Hartree
123	C9 Ryd(3s)	0.000574485	1.323575177 Hartree
124	C9 Ryd(4s)	0.000069409	4.019287802 Hartree
125	C9 Val(2p)	1.115757004	-0.024363063 Hartree
126	C9 Ryd(3p)	0.004018420	0.940477028 Hartree
127	C9 Val(2p)	1.129751739	-0.029188921 Hartree
128	C9 Ryd(3p)	0.004108571	0.929117393 Hartree
129	C9 Val(2p)	1.043160975	-0.107227940 Hartree
130	C9 Ryd(3p)	0.000626811	0.622335853 Hartree
131	C9 Ryd(3d)	0.001019935	2.386647585 Hartree
132	C9 Ryd(3d)	0.000474543	1.873069804 Hartree
133	C9 Ryd(3d)	0.000472742	1.870948493 Hartree
134	C9 Ryd(3d)	0.000704114	2.388135394 Hartree
135	C9 Ryd(3d)	0.000775036	2.278657986 Hartree
136	H10 Val(1s)	0.768619849	0.083905964 Hartree
137	H10 Ryd(2s)	0.001016178	0.595654664 Hartree
138	H11 Val(1s)	0.756963813	0.097514133 Hartree
139	H11 Ryd(2s)	0.000763794	0.644896211 Hartree
140	O12 Cor(1s)	1.999998784	-19.174630764 Hartree
141	O12 Val(2s)	1.591573803	-0.694156127 Hartree
142	O12 Ryd(3s)	0.000732921	2.320885607 Hartree
143	O12 Ryd(4s)	0.000035699	3.589032138 Hartree
144	O12 Val(2p)	1.553685903	-0.290153014 Hartree
145	O12 Ryd(3p)	0.001191218	1.420078815 Hartree
146	O12 Val(2p)	1.520668608	-0.289936822 Hartree
147	O12 Ryd(3p)	0.001804561	1.266337300 Hartree
148	O12 Val(2p)	1.843628436	-0.299573719 Hartree
149	O12 Ryd(3p)	0.002145871	1.070666270 Hartree
150	O12 Ryd(3d)	0.001539773	2.236087907 Hartree
151	O12 Ryd(3d)	0.001052006	1.905143359 Hartree
152	O12 Ryd(3d)	0.001236271	1.938676407 Hartree
153	O12 Ryd(3d)	0.002630801	2.548237811 Hartree
154	O12 Ryd(3d)	0.001475717	2.173485299 Hartree
155	C13 Cor(1s)	1.999996761	-10.240197185 Hartree
156	C13 Val(2s)	1.101434756	-0.218537990 Hartree
157	C13 Ryd(3s)	0.001287758	1.159629725 Hartree
158	C13 Ryd(4s)	0.000026235	4.207319470 Hartree
159	C13 Val(2p)	0.791802283	-0.051151625 Hartree
160	C13 Ryd(3p)	0.002926670	0.534736226 Hartree
161	C13 Val(2p)	1.186742865	-0.102306880 Hartree
162	C13 Ryd(3p)	0.002337883	0.777111192 Hartree
163	C13 Val(2p)	1.221637006	-0.099842452 Hartree
164	C13 Ryd(3p)	0.000277334	0.592752158 Hartree
165	C13 Ryd(3d)	0.001075140	1.988669327 Hartree
166	C13 Ryd(3d)	0.002122719	2.087379939 Hartree
167	C13 Ryd(3d)	0.000564115	1.853408212 Hartree
168	C13 Ryd(3d)	0.001920170	2.215115063 Hartree
169	C13 Ryd(3d)	0.001260548	2.090783066 Hartree
170	H14 Val(1s)	0.770253056	0.089986831 Hartree
171	H14 Ryd(2s)	0.000494674	0.606556761 Hartree
172	H15 Val(1s)	0.797223019	0.065921720 Hartree
173	H15 Ryd(2s)	0.001903015	0.661370822 Hartree
174	H16 Val(1s)	0.797223019	0.065921720 Hartree
175	H16 Ryd(2s)	0.001903015	0.661370822 Hartree
176	H17 Val(1s)	0.746286282	0.117291846 Hartree
177	H17 Ryd(2s)	0.001109301	0.602706864 Hartree
178	H18 Val(1s)	0.719608667	0.150753498 Hartree
179	H18 Ryd(2s)	0.001487736	0.688630192 Hartree
180	H19 Val(1s)	0.581641613	0.122728181 Hartree
181	H19 Ryd(2s)	0.001676403	0.643530801 Hartree
182	O20 Cor(1s)	1.999998953	-19.111875345 Hartree
183	O20 Val(2s)	1.699673370	-0.643031906 Hartree
184	O20 Ryd(3s)	0.000462268	1.956127138 Hartree
185	O20 Ryd(4s)	0.000047456	3.674797758 Hartree
186	O20 Val(2p)	1.636877352	-0.251293815 Hartree
187	O20 Ryd(3p)	0.000577360	1.294358434 Hartree
188	O20 Val(2p)	1.795491982	-0.235676077 Hartree
189	O20 Ryd(3p)	0.001452686	1.317405544 Hartree
190	O20 Val(2p)	1.473016975	-0.222197920 Hartree
191	O20 Ryd(3p)	0.000833709	1.046726311 Hartree
192	O20 Ryd(3d)	0.003773573	2.363165546 Hartree
193	O20 Ryd(3d)	0.003031750	1.979758131 Hartree
194	O20 Ryd(3d)	0.000841768	1.881290726 Hartree
195	O20 Ryd(3d)	0.003580483	2.268337326 Hartree
196	O20 Ryd(3d)	0.001132306	2.092997468 Hartree
197	H21 Val(1s)	0.737640675	0.094760837 Hartree
198	H21 Ryd(2s)	0.000826683	0.646039191 Hartree
199	H22 Val(1s)	0.775710149	0.071002404 Hartree
200	H22 Ryd(2s)	0.000874888	0.658108323 Hartree
201	H23 Val(1s)	0.737640675	0.094760837 Hartree
202	H23 Ryd(2s)	0.000826683	0.646039191 Hartree

Natural Hybrid Orbitals

Display Range		- / 202
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997128	-10.195019124 Hartree
2	CR(1)C2 s(100.00%)	1.999996908	-10.291955817 Hartree
3	CR(1)N3 s(100.00%)	1.999999815	-14.375303205 Hartree
4	CR(1)C4 s(100.00%)	1.999997439	-10.228879473 Hartree
5	CR(1)C5 s(100.00%)	1.999997656	-10.181364828 Hartree
6	CR(1)C6 s(100.00%)	1.999997764	-10.181829229 Hartree
7	CR(1)C7 s(100.00%)	1.999997200	-10.241977743 Hartree
8	CR(1)C8 s(100.00%)	1.999997773	-10.189929423 Hartree
9	CR(1)C9 s(100.00%)	1.999997848	-10.194311192 Hartree
10	CR(1)O12 s(100.00%)	1.999998784	-19.174630764 Hartree
11	CR(1)C13 s(100.00%)	1.999996761	-10.240197185 Hartree
12	CR(1)O20 s(100.00%)	1.999998953	-19.111875345 Hartree
13	LP(1)N3 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.668481066	-0.256601416 Hartree
14	LP(1)O12 s(39.13%)p1.55(60.79%)d0.00(0.08%)	1.963473420	-0.472203465 Hartree
15	LP(2)O12 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.845642766	-0.300718774 Hartree
16	LP(1)O20 s(58.96%)p0.70(41.00%)d0.00(0.05%)	1.975095821	-0.528820472 Hartree
17	LP(2)O20 s(0.01%)p99.99(99.80%)d18.58(0.19%)	1.860823889	-0.233839392 Hartree
18	BD(1)C1(C2) 1s(27.05%)p2.69(72.89%)d0.00(0.07%)	1.046093320	-0.095585873 Hartree
19	BD(1)C2(C1) 2s(35.59%)p1.81(64.35%)d0.00(0.06%)	0.997086589	-0.087893352 Hartree
20	BD(1)C1(H21) 1s(23.99%)p3.17(75.94%)d0.00(0.08%)	1.245720178	-0.129694675 Hartree
21	BD(1)H21(C1) 21s(100.00%)	0.737640499	0.095049352 Hartree
22	BD(1)C1(H22) 1s(24.95%)p3.00(74.96%)d0.00(0.08%)	1.221170193	-0.129631955 Hartree
23	BD(1)H22(C1) 22s(100.00%)	0.775709315	0.071596607 Hartree
24	BD(1)C1(H23) 1s(23.99%)p3.17(75.94%)d0.00(0.08%)	1.245720178	-0.129694675 Hartree
25	BD(1)H23(C1) 23s(100.00%)	0.737640499	0.095049352 Hartree
26	BD(1)C2(N3) 2s(31.30%)p2.19(68.57%)d0.00(0.13%)	0.775160661	0.022293025 Hartree
27	BD(1)N3(C2) 3s(37.06%)p1.70(62.87%)d0.00(0.06%)	1.294886332	-0.281434652 Hartree
28	BD(1)C2(O20) 2s(33.00%)p2.03(66.85%)d0.00(0.15%)	0.702133489	0.087100049 Hartree
29	BD(1)O20(C2) 20s(41.01%)p1.43(58.68%)d0.01(0.31%)	1.305365139	-0.364446374 Hartree
30	BD(2)C2(O20) 2s(0.00%)p1.00(99.75%)d0.00(0.25%)	0.803685284	-0.107908376 Hartree
31	BD(2)O20(C2) 20s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.476873826	-0.222483644 Hartree
32	BD(1)N3(C4) 3s(36.62%)p1.73(63.32%)d0.00(0.06%)	1.237639174	-0.264161301 Hartree
33	BD(1)C4(N3) 4s(27.94%)p2.58(71.96%)d0.00(0.10%)	0.778093705	-0.000669241 Hartree
34	BD(1)N3(H19) 3s(26.21%)p2.81(73.71%)d0.00(0.08%)	1.418490697	-0.317876697 Hartree
35	BD(1)H19(N3) 19s(100.00%)	0.581624568	0.126195006 Hartree
36	BD(1)C4(C5) 4s(36.44%)p1.74(63.52%)d0.00(0.04%)	1.026719893	-0.022178681 Hartree
37	BD(1)C5(C4) 5s(33.81%)p1.96(66.12%)d0.00(0.07%)	0.969186823	0.009962273 Hartree
38	BD(1)C4(C9) 4s(35.49%)p1.82(64.47%)d0.00(0.05%)	1.014714444	-0.016100331 Hartree
39	BD(1)C9(C4) 9s(35.39%)p1.82(64.54%)d0.00(0.07%)	0.980434335	-0.001744489 Hartree
40	BD(2)C4(C9) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.038780614	-0.105696747 Hartree
41	BD(2)C9(C4) 9s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.043466781	-0.107498803 Hartree
42	BD(1)C5(C6) 5s(35.83%)p1.79(64.11%)d0.00(0.06%)	0.992672949	0.015633106 Hartree
43	BD(1)C6(C5) 6s(36.37%)p1.75(63.57%)d0.00(0.06%)	0.994245436	0.014155247 Hartree
44	BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.997457635	-0.091855455 Hartree
45	BD(2)C6(C5) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.025450540	-0.095972692 Hartree
46	BD(1)C5(H18) 5s(30.28%)p2.30(69.65%)d0.00(0.07%)	1.277236479	-0.107946168 Hartree
47	BD(1)H18(C5) 18s(100.00%)	0.719598963	0.152788164 Hartree
48	BD(1)C6(C7) 6s(34.45%)p1.90(65.48%)d0.00(0.07%)	0.986700323	-0.000436775 Hartree
49	BD(1)C7(C6) 7s(36.49%)p1.74(63.46%)d0.00(0.05%)	1.011774893	-0.015126893 Hartree
50	BD(1)C6(H17) 6s(29.10%)p2.43(70.83%)d0.00(0.07%)	1.245021654	-0.109181444 Hartree
51	BD(1)H17(C6) 17s(100.00%)	0.746284314	0.118172845 Hartree
52	BD(1)C7(C8) 7s(37.86%)p1.64(62.09%)d0.00(0.05%)	1.002687762	-0.017061523 Hartree
53	BD(1)C8(C7) 8s(34.60%)p1.89(65.33%)d0.00(0.07%)	1.006056307	-0.012306906 Hartree
54	BD(2)C7(C8) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.998664220	-0.105446945 Hartree
55	BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.071617790	-0.107738041 Hartree
56	BD(1)C7(O12) 7s(25.42%)p2.93(74.40%)d0.01(0.18%)	0.669150311	0.000974318 Hartree
57	BD(1)O12(C7) 12s(32.76%)p2.05(67.10%)d0.00(0.14%)	1.350839161	-0.402951068 Hartree
58	BD(1)C8(C9) 8s(36.08%)p1.77(63.86%)d0.00(0.06%)	0.993212451	0.003394760 Hartree
59	BD(1)C9(C8) 9s(36.19%)p1.76(63.76%)d0.00(0.06%)	0.992303303	0.000683403 Hartree
60	BD(1)C8(H11) 8s(29.22%)p2.42(70.70%)d0.00(0.07%)	1.235091384	-0.119891867 Hartree
61	BD(1)H11(C8) 11s(100.00%)	0.756963237	0.097990815 Hartree
62	BD(1)C9(H10) 9s(28.34%)p2.53(71.59%)d0.00(0.08%)	1.224991597	-0.122722773 Hartree
63	BD(1)H10(C9) 10s(100.00%)	0.768618603	0.084584218 Hartree
64	BD(1)O12(C13) 12s(28.06%)p2.56(71.80%)d0.00(0.14%)	1.357823752	-0.396274287 Hartree
65	BD(1)C13(O12) 13s(20.66%)p3.83(79.10%)d0.01(0.24%)	0.642343634	-0.029878415 Hartree
66	BD(1)C13(H14) 13s(26.10%)p2.83(73.80%)d0.00(0.10%)	1.228401131	-0.131268836 Hartree
67	BD(1)H14(C13) 14s(100.00%)	0.770252518	0.090470564 Hartree
68	BD(1)C13(H15) 13s(26.65%)p2.75(73.25%)d0.00(0.10%)	1.219626717	-0.138959478 Hartree
69	BD(1)H15(C13) 15s(100.00%)	0.797203187	0.068777625 Hartree
70	BD(1)C13(H16) 13s(26.65%)p2.75(73.25%)d0.00(0.10%)	1.219626717	-0.138959478 Hartree
71	BD(1)H16(C13) 16s(100.00%)	0.797203187	0.068777625 Hartree
72	RY(1)C1 s(2.48%)p38.78(96.17%)d0.55(1.35%)	0.001969978	0.688860873 Hartree
73	RY(2)C1 s(35.41%)p1.31(46.34%)d0.52(18.25%)	0.000706742	1.165213327 Hartree
74	RY(3)C1 s(0.00%)p1.00(84.96%)d0.18(15.04%)	0.000555124	0.773223971 Hartree
75	RY(4)C1 s(0.00%)p1.00(10.29%)d8.72(89.71%)	0.000178390	1.859463096 Hartree
76	RY(5)C1 s(2.37%)p15.36(36.34%)d25.91(61.30%)	0.000085727	1.568564260 Hartree
77	RY(6)C1 s(64.95%)p0.22(14.44%)d0.32(20.60%)	0.000035795	2.140079180 Hartree
78	RY(7)C1 s(2.39%)p0.79(1.89%)d39.98(95.71%)	0.000017381	2.038982907 Hartree
79	RY(8)C1 s(79.71%)p0.04(3.07%)d0.22(17.22%)	0.000003693	3.201653220 Hartree
80	RY(9)C1 s(0.00%)p1.00(4.85%)d19.63(95.15%)	0.000001041	1.881677296 Hartree
81	RY(10)C1 s(12.71%)p0.15(1.94%)d6.72(85.36%)	0.000000238	2.233232796 Hartree
82	RY(1)C2 s(11.16%)p7.93(88.50%)d0.03(0.35%)	0.016165405	0.806755173 Hartree
83	RY(2)C2 s(3.00%)p21.16(63.55%)d11.14(33.45%)	0.007956603	1.359632376 Hartree
84	RY(3)C2 s(0.00%)p1.00(22.00%)d3.55(78.00%)	0.004264905	1.786717763 Hartree
85	RY(4)C2 s(3.48%)p10.11(35.22%)d17.60(61.30%)	0.002054061	1.957730239 Hartree
86	RY(5)C2 s(0.00%)p1.00(54.83%)d0.82(45.17%)	0.001179129	1.219058878 Hartree
87	RY(6)C2 s(41.27%)p0.09(3.69%)d1.33(55.04%)	0.000924732	1.772861773 Hartree
88	RY(7)C2 s(71.94%)p0.10(7.02%)d0.29(21.04%)	0.000212247	3.256968685 Hartree
89	RY(8)C2 s(68.90%)p0.03(2.14%)d0.42(28.96%)	0.000186384	2.257297319 Hartree
90	RY(9)C2 s(0.00%)p1.00(23.43%)d3.27(76.57%)	0.000159908	1.646004278 Hartree
91	RY(10)C2 s(0.36%)p0.32(0.11%)d99.99(99.53%)	0.000001021	2.285723536 Hartree
92	RY(1)N3 s(9.07%)p9.41(85.30%)d0.62(5.63%)	0.002963659	1.476611011 Hartree
93	RY(2)N3 s(0.00%)p1.00(89.67%)d0.12(10.33%)	0.002238849	0.871846868 Hartree
94	RY(3)N3 s(15.76%)p4.71(74.22%)d0.64(10.02%)	0.001602969	1.476476568 Hartree
95	RY(4)N3 s(0.00%)p1.00(5.53%)d17.07(94.47%)	0.000433806	1.831753370 Hartree
96	RY(5)N3 s(37.22%)p0.21(7.69%)d1.48(55.09%)	0.000268291	2.130060483 Hartree
97	RY(6)N3 s(25.89%)p0.80(20.72%)d2.06(53.39%)	0.000089835	1.766120156 Hartree
98	RY(7)N3 s(27.50%)p0.32(8.83%)d2.32(63.67%)	0.000033242	2.603766633 Hartree
99	RY(8)N3 s(56.73%)p0.05(2.65%)d0.72(40.62%)	0.000013167	2.896191892 Hartree
100	RY(9)N3 s(0.00%)p1.00(4.80%)d19.82(95.20%)	0.000013705	1.719682791 Hartree
101	RY(10)N3 s(27.94%)p0.02(0.70%)d2.55(71.37%)	0.000003318	2.889911528 Hartree
102	RY(1)C4 s(0.06%)p99.99(95.78%)d68.21(4.16%)	0.006477139	1.167443379 Hartree
103	RY(2)C4 s(2.86%)p29.96(85.65%)d4.02(11.49%)	0.003582376	1.275671594 Hartree
104	RY(3)C4 s(0.00%)p1.00(49.79%)d1.01(50.21%)	0.001936696	1.317021275 Hartree
105	RY(4)C4 s(0.00%)p1.00(0.93%)d99.99(99.07%)	0.000738208	1.922709003 Hartree
106	RY(5)C4 s(80.13%)p0.10(8.21%)d0.15(11.66%)	0.000377249	1.073047939 Hartree
107	RY(6)C4 s(0.00%)p1.00(49.31%)d1.03(50.69%)	0.000359005	1.324842726 Hartree
108	RY(7)C4 s(39.36%)p0.09(3.69%)d1.45(56.95%)	0.000166578	2.823423470 Hartree
109	RY(8)C4 s(18.86%)p0.19(3.68%)d4.11(77.46%)	0.000098202	2.681980448 Hartree
110	RY(9)C4 s(57.78%)p0.05(3.00%)d0.68(39.21%)	0.000024003	3.297032624 Hartree
111	RY(10)C4 s(1.08%)p0.05(0.05%)d91.84(98.87%)	0.000005219	2.357954226 Hartree
112	RY(1)C5 s(0.11%)p99.99(93.82%)d56.97(6.08%)	0.004271018	1.266478045 Hartree
113	RY(2)C5 s(0.17%)p99.99(99.30%)d3.11(0.53%)	0.002861790	0.816394795 Hartree
114	RY(3)C5 s(0.00%)p1.00(20.78%)d3.81(79.22%)	0.000678121	1.670908422 Hartree
115	RY(4)C5 s(0.00%)p1.00(74.04%)d0.35(25.96%)	0.000506274	0.953606873 Hartree
116	RY(5)C5 s(51.14%)p0.00(0.06%)d0.95(48.80%)	0.000149149	1.831350005 Hartree
117	RY(6)C5 s(48.42%)p0.01(0.44%)d1.06(51.13%)	0.000108101	1.808159829 Hartree
118	RY(7)C5 s(63.46%)p0.03(1.77%)d0.55(34.77%)	0.000048509	3.480994163 Hartree
119	RY(8)C5 s(32.43%)p0.14(4.48%)d1.95(63.09%)	0.000021937	2.825390576 Hartree
120	RY(9)C5 s(0.00%)p1.00(5.24%)d18.10(94.76%)	0.000013189	1.777948818 Hartree
121	RY(10)C5 s(4.34%)p0.06(0.26%)d21.96(95.39%)	0.000003503	2.388806394 Hartree
122	RY(1)C6 s(0.24%)p99.99(94.76%)d21.15(5.00%)	0.004858556	1.224984947 Hartree
123	RY(2)C6 s(0.03%)p99.99(97.54%)d94.61(2.43%)	0.002548078	0.821473686 Hartree
124	RY(3)C6 s(0.00%)p1.00(21.99%)d3.55(78.01%)	0.000670950	1.664318868 Hartree
125	RY(4)C6 s(0.00%)p1.00(74.08%)d0.35(25.92%)	0.000486405	0.954689195 Hartree
126	RY(5)C6 s(98.70%)p0.00(0.11%)d0.01(1.19%)	0.000257371	1.118868480 Hartree
127	RY(6)C6 s(3.75%)p0.59(2.22%)d25.05(94.03%)	0.000107570	2.418003694 Hartree
128	RY(7)C6 s(89.81%)p0.00(0.10%)d0.11(10.09%)	0.000048647	4.083429017 Hartree
129	RY(8)C6 s(0.00%)p1.00(3.98%)d24.14(96.02%)	0.000024544	1.782709446 Hartree
130	RY(9)C6 s(4.69%)p1.05(4.90%)d19.27(90.41%)	0.000013092	2.222966157 Hartree
131	RY(10)C6 s(2.86%)p0.17(0.49%)d33.77(96.65%)	0.000002091	2.417526157 Hartree
132	RY(1)C7 s(1.89%)p50.61(95.40%)d1.44(2.71%)	0.005896741	0.989390890 Hartree
133	RY(2)C7 s(0.11%)p99.99(84.86%)d99.99(15.03%)	0.004220826	1.242788178 Hartree
134	RY(3)C7 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.001868912	1.996287119 Hartree
135	RY(4)C7 s(44.79%)p0.03(1.41%)d1.20(53.81%)	0.001380360	1.930774540 Hartree
136	RY(5)C7 s(0.00%)p1.00(6.12%)d15.34(93.88%)	0.000751769	1.857589530 Hartree
137	RY(6)C7 s(0.00%)p1.00(93.66%)d0.07(6.34%)	0.000477742	0.738645859 Hartree
138	RY(7)C7 s(43.24%)p0.15(6.46%)d1.16(50.30%)	0.000191406	2.033777228 Hartree
139	RY(8)C7 s(45.34%)p0.18(8.30%)d1.02(46.36%)	0.000100697	2.727251087 Hartree
140	RY(9)C7 s(57.41%)p0.06(3.25%)d0.69(39.34%)	0.000030831	3.193985198 Hartree
141	RY(10)C7 s(7.46%)p0.05(0.37%)d12.36(92.17%)	0.000003445	2.385052525 Hartree
142	RY(1)C8 s(0.13%)p99.99(93.13%)d53.48(6.74%)	0.003856707	1.256592510 Hartree
143	RY(2)C8 s(0.16%)p99.99(98.52%)d8.27(1.32%)	0.002152776	0.842279274 Hartree
144	RY(3)C8 s(0.00%)p1.00(51.66%)d0.94(48.34%)	0.000817757	1.258521463 Hartree
145	RY(4)C8 s(0.00%)p1.00(44.10%)d1.27(55.90%)	0.000571593	1.343514939 Hartree
146	RY(5)C8 s(82.83%)p0.00(0.08%)d0.21(17.09%)	0.000217638	1.322063770 Hartree
147	RY(6)C8 s(30.58%)p0.04(1.29%)d2.23(68.13%)	0.000067155	2.644595779 Hartree
148	RY(7)C8 s(36.62%)p0.09(3.13%)d1.65(60.25%)	0.000052897	2.814679222 Hartree
149	RY(8)C8 s(0.00%)p1.00(4.28%)d22.38(95.72%)	0.000022353	1.774152073 Hartree
150	RY(9)C8 s(47.27%)p0.08(3.95%)d1.03(48.77%)	0.000018592	3.091568281 Hartree
151	RY(10)C8 s(2.51%)p0.00(0.01%)d38.91(97.49%)	0.000001541	2.354056086 Hartree
152	RY(1)C9 s(0.04%)p99.99(93.62%)d99.99(6.34%)	0.004357970	1.252748524 Hartree
153	RY(2)C9 s(0.15%)p99.99(97.48%)d15.73(2.37%)	0.002282333	0.788942255 Hartree
154	RY(3)C9 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000764961	1.946317401 Hartree
155	RY(4)C9 s(0.00%)p1.00(92.37%)d0.08(7.63%)	0.000493295	0.682233839 Hartree
156	RY(5)C9 s(96.58%)p0.00(0.28%)d0.03(3.14%)	0.000213943	1.106980068 Hartree
157	RY(6)C9 s(21.26%)p0.08(1.66%)d3.63(77.08%)	0.000073986	2.682833261 Hartree
158	RY(7)C9 s(73.76%)p0.03(1.97%)d0.33(24.27%)	0.000039007	3.656322954 Hartree
159	RY(8)C9 s(6.87%)p0.74(5.06%)d12.83(88.08%)	0.000020424	2.441857274 Hartree
160	RY(9)C9 s(0.00%)p1.00(7.65%)d12.07(92.35%)	0.000010034	1.738073773 Hartree
161	RY(10)C9 s(1.43%)p0.03(0.04%)d68.80(98.52%)	0.000003285	2.320061896 Hartree
162	RY(1)H10 s(100.00%)	0.001017425	0.594976410 Hartree
163	RY(1)H11 s(100.00%)	0.000764370	0.644419529 Hartree
164	RY(1)O12 s(18.94%)p3.80(71.97%)d0.48(9.09%)	0.002517105	1.145556950 Hartree
165	RY(2)O12 s(0.00%)p1.00(97.23%)d0.03(2.77%)	0.002200760	1.066031170 Hartree
166	RY(3)O12 s(6.53%)p11.30(73.73%)d3.02(19.74%)	0.000489217	1.910841124 Hartree
167	RY(4)O12 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000207891	1.969438510 Hartree
168	RY(5)O12 s(71.93%)p0.35(24.98%)d0.04(3.10%)	0.000117287	2.226145624 Hartree
169	RY(6)O12 s(30.88%)p0.44(13.49%)d1.80(55.63%)	0.000050079	2.579629325 Hartree
170	RY(7)O12 s(40.77%)p0.14(5.81%)d1.31(53.42%)	0.000018744	2.887051224 Hartree
171	RY(8)O12 s(0.00%)p1.00(2.64%)d36.88(97.36%)	0.000011167	1.880161410 Hartree
172	RY(9)O12 s(14.44%)p0.51(7.44%)d5.41(78.12%)	0.000005916	2.510730416 Hartree
173	RY(10)O12 s(16.55%)p0.18(2.90%)d4.87(80.55%)	0.000004323	2.291373070 Hartree
174	RY(1)C13 s(19.01%)p2.87(54.49%)d1.39(26.50%)	0.002013847	1.070850981 Hartree
175	RY(2)C13 s(1.16%)p78.46(90.87%)d6.88(7.97%)	0.001477308	0.900461180 Hartree
176	RY(3)C13 s(0.00%)p1.00(0.29%)d99.99(99.71%)	0.001331148	2.020857926 Hartree
177	RY(4)C13 s(0.00%)p1.00(97.37%)d0.03(2.63%)	0.000281574	0.591467280 Hartree
178	RY(5)C13 s(10.23%)p2.25(23.04%)d6.53(66.73%)	0.000271694	1.675178079 Hartree
179	RY(6)C13 s(13.21%)p0.17(2.19%)d6.40(84.60%)	0.000034218	2.087130790 Hartree
180	RY(7)C13 s(30.72%)p0.04(1.09%)d2.22(68.19%)	0.000005044	2.665121989 Hartree
181	RY(8)C13 s(64.11%)p0.42(26.86%)d0.14(9.03%)	0.000001429	1.185696828 Hartree
182	RY(9)C13 s(0.00%)p1.00(2.47%)d39.48(97.53%)	0.000000990	1.915055186 Hartree
183	RY(10)C13 s(61.51%)p0.03(1.91%)d0.59(36.58%)	0.000000032	3.362311398 Hartree
184	RY(1)H14 s(100.00%)	0.000495212	0.606073028 Hartree
185	RY(1)H15 s(100.00%)	0.001922846	0.658514918 Hartree
186	RY(1)H16 s(100.00%)	0.001922846	0.658514918 Hartree
187	RY(1)H17 s(100.00%)	0.001111270	0.601825864 Hartree
188	RY(1)H18 s(100.00%)	0.001497440	0.686595527 Hartree
189	RY(1)H19 s(100.00%)	0.001693447	0.640063976 Hartree
190	RY(1)O20 s(0.38%)p99.99(99.34%)d0.74(0.28%)	0.001489217	1.260385266 Hartree
191	RY(2)O20 s(0.00%)p1.00(97.07%)d0.03(2.93%)	0.000837101	1.042506957 Hartree
192	RY(3)O20 s(5.69%)p15.53(88.38%)d1.04(5.93%)	0.000145601	1.235974237 Hartree
193	RY(4)O20 s(91.91%)p0.02(1.69%)d0.07(6.40%)	0.000099923	2.143325892 Hartree
194	RY(5)O20 s(41.01%)p0.01(0.57%)d1.42(58.42%)	0.000032991	2.725720818 Hartree
195	RY(6)O20 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.000012654	1.846851280 Hartree
196	RY(7)O20 s(28.91%)p0.23(6.59%)d2.23(64.50%)	0.000013487	2.434218593 Hartree
197	RY(8)O20 s(1.76%)p0.22(0.39%)d55.44(97.85%)	0.000001996	1.924919484 Hartree
198	RY(9)O20 s(30.35%)p0.12(3.56%)d2.18(66.08%)	0.000000775	3.239749363 Hartree
199	RY(10)O20 s(0.00%)p1.00(3.00%)d32.35(97.00%)	0.000000621	2.018702654 Hartree
200	RY(1)H21 s(100.00%)	0.000826859	0.645750675 Hartree
201	RY(1)H22 s(100.00%)	0.000875723	0.657514120 Hartree
202	RY(1)H23 s(100.00%)	0.000826859	0.645750675 Hartree

Natural Bond Orbitals

Display Range		- / 202
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	680	1.999997128	-10.195019124 Hartree
2	CR(1)C2	681	1.999996908	-10.291955817 Hartree
3	CR(1)N3	682	1.999999815	-14.375303205 Hartree
4	CR(1)C4	683	1.999997439	-10.228879473 Hartree
5	CR(1)C5	684	1.999997656	-10.181364828 Hartree
6	CR(1)C6	685	1.999997764	-10.181829229 Hartree
7	CR(1)C7	686	1.999997200	-10.241977743 Hartree
8	CR(1)C8	687	1.999997773	-10.189929423 Hartree
9	CR(1)C9	688	1.999997848	-10.194311192 Hartree
10	CR(1)O12	689	1.999998784	-19.174630764 Hartree
11	CR(1)C13	690	1.999996761	-10.240197185 Hartree
12	CR(1)O20	691	1.999998953	-19.111875345 Hartree
13	LP(1)N3	692	1.668481066	-0.256601416 Hartree
14	LP(1)O12	693	1.963473420	-0.472203465 Hartree
15	LP(2)O12	694	1.845642766	-0.300718774 Hartree
16	LP(1)O20	695	1.975095821	-0.528820472 Hartree
17	LP(2)O20	696	1.860823889	-0.233839392 Hartree
18	BD(1)C1-C2	697, 698	1.986913245	-0.559474558 Hartree
19	BD(1)C1-H21	699, 700	1.978054063	-0.479964407 Hartree
20	BD(1)C1-H22	701, 702	1.990002826	-0.491735078 Hartree
21	BD(1)C1-H23	703, 704	1.978054063	-0.479964407 Hartree
22	BD(1)C2-N3	705, 706	1.991627955	-0.722731670 Hartree
23	BD(1)C2-O20	707, 708	1.994827309	-0.882526640 Hartree
24	BD(2)C2-O20	709, 710	1.992459100	-0.354174358 Hartree
25	BD(1)N3-C4	711, 712	1.986845114	-0.689685338 Hartree
26	BD(1)N3-H19	713, 714	1.984684660	-0.622784386 Hartree
27	BD(1)C4-C5	715, 716	1.973877589	-0.581777483 Hartree
28	BD(1)C4-C9	717, 718	1.976100207	-0.591391978 Hartree
29	BD(2)C4-C9	719, 720	1.681036505	-0.248350036 Hartree
30	BD(1)C5-C6	721, 722	1.974761068	-0.576517226 Hartree
31	BD(2)C5-C6	723, 724	1.707441286	-0.237182444 Hartree
32	BD(1)C5-H18	725, 726	1.979465929	-0.466581389 Hartree
33	BD(1)C6-C7	727, 728	1.976056920	-0.587578475 Hartree
34	BD(1)C6-H17	729, 730	1.979392715	-0.472631129 Hartree
35	BD(1)C7-C8	731, 732	1.980754189	-0.597891759 Hartree
36	BD(2)C7-C8	733, 734	1.667771704	-0.248718573 Hartree
37	BD(1)C7-O12	735, 736	1.991378652	-0.778111378 Hartree
38	BD(1)C8-C9	737, 738	1.973747204	-0.582684573 Hartree
39	BD(1)C8-H11	739, 740	1.979529265	-0.489340391 Hartree
40	BD(1)C9-H10	741, 742	1.980998514	-0.490628238 Hartree
41	BD(1)O12-C13	743, 744	1.992694812	-0.724567073 Hartree
42	BD(1)C13-H14	745, 746	1.990889675	-0.497398513 Hartree
43	BD(1)C13-H15	747, 748	1.996019550	-0.500127325 Hartree
44	BD(1)C13-H16	749, 750	1.996019550	-0.500127325 Hartree
45	BD*(1)C1-C2		0.056266664	0.375995333 Hartree
46	BD*(1)C1-H21		0.005306614	0.445319084 Hartree
47	BD*(1)C1-H22		0.006876681	0.433699730 Hartree
48	BD*(1)C1-H23		0.005306614	0.445319084 Hartree
49	BD*(1)C2-N3		0.078419038	0.463590043 Hartree
50	BD*(1)C2-O20		0.012671319	0.605180314 Hartree
51	BD*(2)C2-O20		0.288100010	0.023782338 Hartree
52	BD*(1)N3-C4		0.028887764	0.424854796 Hartree
53	BD*(1)N3-H19		0.015430605	0.431102694 Hartree
54	BD*(1)C4-C5		0.022029128	0.569561075 Hartree
55	BD*(1)C4-C9		0.019048572	0.573547158 Hartree
56	BD*(2)C4-C9		0.401210890	0.035154486 Hartree
57	BD*(1)C5-C6		0.012157317	0.606305579 Hartree
58	BD*(2)C5-C6		0.315466889	0.049354297 Hartree
59	BD*(1)C5-H18		0.017369513	0.511423384 Hartree
60	BD*(1)C6-C7		0.022418296	0.572014807 Hartree
61	BD*(1)C6-H17		0.011913253	0.481622531 Hartree
62	BD*(1)C7-C8		0.027989880	0.568523330 Hartree
63	BD*(2)C7-C8		0.402510306	0.035533587 Hartree
64	BD*(1)C7-O12		0.028610819	0.376134628 Hartree
65	BD*(1)C8-C9		0.011768550	0.586762736 Hartree
66	BD*(1)C8-H11		0.012525356	0.467439339 Hartree
67	BD*(1)C9-H10		0.012611685	0.452489683 Hartree
68	BD*(1)O12-C13		0.007472573	0.298414371 Hartree
69	BD*(1)C13-H14		0.007763973	0.456600241 Hartree
70	BD*(1)C13-H15		0.020810354	0.429945472 Hartree
71	BD*(1)C13-H16		0.020810354	0.429945472 Hartree
72	RY(1)C1	751	0.001969978	0.688860873 Hartree
73	RY(2)C1	752	0.000706742	1.165213327 Hartree
74	RY(3)C1	753	0.000555124	0.773223971 Hartree
75	RY(4)C1	754	0.000178390	1.859463096 Hartree
76	RY(5)C1	755	0.000085727	1.568564260 Hartree
77	RY(6)C1	756	0.000035795	2.140079180 Hartree
78	RY(7)C1	757	0.000017381	2.038982907 Hartree
79	RY(8)C1	758	0.000003693	3.201653220 Hartree
80	RY(9)C1	759	0.000001041	1.881677296 Hartree
81	RY(10)C1	760	0.000000238	2.233232796 Hartree
82	RY(1)C2	761	0.016165405	0.806755173 Hartree
83	RY(2)C2	762	0.007956603	1.359632376 Hartree
84	RY(3)C2	763	0.004264905	1.786717763 Hartree
85	RY(4)C2	764	0.002054061	1.957730239 Hartree
86	RY(5)C2	765	0.001179129	1.219058878 Hartree
87	RY(6)C2	766	0.000924732	1.772861773 Hartree
88	RY(7)C2	767	0.000212247	3.256968685 Hartree
89	RY(8)C2	768	0.000186384	2.257297319 Hartree
90	RY(9)C2	769	0.000159908	1.646004278 Hartree
91	RY(10)C2	770	0.000001021	2.285723536 Hartree
92	RY(1)N3	771	0.002963659	1.476611011 Hartree
93	RY(2)N3	772	0.002238849	0.871846868 Hartree
94	RY(3)N3	773	0.001602969	1.476476568 Hartree
95	RY(4)N3	774	0.000433806	1.831753370 Hartree
96	RY(5)N3	775	0.000268291	2.130060483 Hartree
97	RY(6)N3	776	0.000089835	1.766120156 Hartree
98	RY(7)N3	777	0.000033242	2.603766633 Hartree
99	RY(8)N3	778	0.000013167	2.896191892 Hartree
100	RY(9)N3	779	0.000013705	1.719682791 Hartree
101	RY(10)N3	780	0.000003318	2.889911528 Hartree
102	RY(1)C4	781	0.006477139	1.167443379 Hartree
103	RY(2)C4	782	0.003582376	1.275671594 Hartree
104	RY(3)C4	783	0.001936696	1.317021275 Hartree
105	RY(4)C4	784	0.000738208	1.922709003 Hartree
106	RY(5)C4	785	0.000377249	1.073047939 Hartree
107	RY(6)C4	786	0.000359005	1.324842726 Hartree
108	RY(7)C4	787	0.000166578	2.823423470 Hartree
109	RY(8)C4	788	0.000098202	2.681980448 Hartree
110	RY(9)C4	789	0.000024003	3.297032624 Hartree
111	RY(10)C4	790	0.000005219	2.357954226 Hartree
112	RY(1)C5	791	0.004271018	1.266478045 Hartree
113	RY(2)C5	792	0.002861790	0.816394795 Hartree
114	RY(3)C5	793	0.000678121	1.670908422 Hartree
115	RY(4)C5	794	0.000506274	0.953606873 Hartree
116	RY(5)C5	795	0.000149149	1.831350005 Hartree
117	RY(6)C5	796	0.000108101	1.808159829 Hartree
118	RY(7)C5	797	0.000048509	3.480994163 Hartree
119	RY(8)C5	798	0.000021937	2.825390576 Hartree
120	RY(9)C5	799	0.000013189	1.777948818 Hartree
121	RY(10)C5	800	0.000003503	2.388806394 Hartree
122	RY(1)C6	801	0.004858556	1.224984947 Hartree
123	RY(2)C6	802	0.002548078	0.821473686 Hartree
124	RY(3)C6	803	0.000670950	1.664318868 Hartree
125	RY(4)C6	804	0.000486405	0.954689195 Hartree
126	RY(5)C6	805	0.000257371	1.118868480 Hartree
127	RY(6)C6	806	0.000107570	2.418003694 Hartree
128	RY(7)C6	807	0.000048647	4.083429017 Hartree
129	RY(8)C6	808	0.000024544	1.782709446 Hartree
130	RY(9)C6	809	0.000013092	2.222966157 Hartree
131	RY(10)C6	810	0.000002091	2.417526157 Hartree
132	RY(1)C7	811	0.005896741	0.989390890 Hartree
133	RY(2)C7	812	0.004220826	1.242788178 Hartree
134	RY(3)C7	813	0.001868912	1.996287119 Hartree
135	RY(4)C7	814	0.001380360	1.930774540 Hartree
136	RY(5)C7	815	0.000751769	1.857589530 Hartree
137	RY(6)C7	816	0.000477742	0.738645859 Hartree
138	RY(7)C7	817	0.000191406	2.033777228 Hartree
139	RY(8)C7	818	0.000100697	2.727251087 Hartree
140	RY(9)C7	819	0.000030831	3.193985198 Hartree
141	RY(10)C7	820	0.000003445	2.385052525 Hartree
142	RY(1)C8	821	0.003856707	1.256592510 Hartree
143	RY(2)C8	822	0.002152776	0.842279274 Hartree
144	RY(3)C8	823	0.000817757	1.258521463 Hartree
145	RY(4)C8	824	0.000571593	1.343514939 Hartree
146	RY(5)C8	825	0.000217638	1.322063770 Hartree
147	RY(6)C8	826	0.000067155	2.644595779 Hartree
148	RY(7)C8	827	0.000052897	2.814679222 Hartree
149	RY(8)C8	828	0.000022353	1.774152073 Hartree
150	RY(9)C8	829	0.000018592	3.091568281 Hartree
151	RY(10)C8	830	0.000001541	2.354056086 Hartree
152	RY(1)C9	831	0.004357970	1.252748524 Hartree
153	RY(2)C9	832	0.002282333	0.788942255 Hartree
154	RY(3)C9	833	0.000764961	1.946317401 Hartree
155	RY(4)C9	834	0.000493295	0.682233839 Hartree
156	RY(5)C9	835	0.000213943	1.106980068 Hartree
157	RY(6)C9	836	0.000073986	2.682833261 Hartree
158	RY(7)C9	837	0.000039007	3.656322954 Hartree
159	RY(8)C9	838	0.000020424	2.441857274 Hartree
160	RY(9)C9	839	0.000010034	1.738073773 Hartree
161	RY(10)C9	840	0.000003285	2.320061896 Hartree
162	RY(1)H10	841	0.001017425	0.594976410 Hartree
163	RY(1)H11	842	0.000764370	0.644419529 Hartree
164	RY(1)O12	843	0.002517105	1.145556950 Hartree
165	RY(2)O12	844	0.002200760	1.066031170 Hartree
166	RY(3)O12	845	0.000489217	1.910841124 Hartree
167	RY(4)O12	846	0.000207891	1.969438510 Hartree
168	RY(5)O12	847	0.000117287	2.226145624 Hartree
169	RY(6)O12	848	0.000050079	2.579629325 Hartree
170	RY(7)O12	849	0.000018744	2.887051224 Hartree
171	RY(8)O12	850	0.000011167	1.880161410 Hartree
172	RY(9)O12	851	0.000005916	2.510730416 Hartree
173	RY(10)O12	852	0.000004323	2.291373070 Hartree
174	RY(1)C13	853	0.002013847	1.070850981 Hartree
175	RY(2)C13	854	0.001477308	0.900461180 Hartree
176	RY(3)C13	855	0.001331148	2.020857926 Hartree
177	RY(4)C13	856	0.000281574	0.591467280 Hartree
178	RY(5)C13	857	0.000271694	1.675178079 Hartree
179	RY(6)C13	858	0.000034218	2.087130790 Hartree
180	RY(7)C13	859	0.000005044	2.665121989 Hartree
181	RY(8)C13	860	0.000001429	1.185696828 Hartree
182	RY(9)C13	861	0.000000990	1.915055186 Hartree
183	RY(10)C13	862	0.000000032	3.362311398 Hartree
184	RY(1)H14	863	0.000495212	0.606073028 Hartree
185	RY(1)H15	864	0.001922846	0.658514918 Hartree
186	RY(1)H16	865	0.001922846	0.658514918 Hartree
187	RY(1)H17	866	0.001111270	0.601825864 Hartree
188	RY(1)H18	867	0.001497440	0.686595527 Hartree
189	RY(1)H19	868	0.001693447	0.640063976 Hartree
190	RY(1)O20	869	0.001489217	1.260385266 Hartree
191	RY(2)O20	870	0.000837101	1.042506957 Hartree
192	RY(3)O20	871	0.000145601	1.235974237 Hartree
193	RY(4)O20	872	0.000099923	2.143325892 Hartree
194	RY(5)O20	873	0.000032991	2.725720818 Hartree
195	RY(6)O20	874	0.000012654	1.846851280 Hartree
196	RY(7)O20	875	0.000013487	2.434218593 Hartree
197	RY(8)O20	876	0.000001996	1.924919484 Hartree
198	RY(9)O20	877	0.000000775	3.239749363 Hartree
199	RY(10)O20	878	0.000000621	2.018702654 Hartree
200	RY(1)H21	879	0.000826859	0.645750675 Hartree
201	RY(1)H22	880	0.000875723	0.657514120 Hartree
202	RY(1)H23	881	0.000826859	0.645750675 Hartree

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THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965)

WebMO Job Summary

112096: C9H11O2N N-acyl-4-aminoanisole Cs, 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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