WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₀H₁₀O₃
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-612.758311896 Hartree
Dipole Moment	5.0200 Debye
Server	default (2770048)
CPU time	133.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.2842465	0.04283785218
b	0.8936381	0.02980855843
c	0.6624597	0.02209727704

Molecular Orbitals

Display Range		- / 215
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.21859 Hartree
2	-	2	-19.15853 Hartree
3	-	2	-19.15852 Hartree
4	-	2	-10.33438 Hartree
5	-	2	-10.33436 Hartree
6	-	2	-10.22856 Hartree
7	-	2	-10.22836 Hartree
8	-	2	-10.21959 Hartree
9	-	2	-10.21956 Hartree
10	-	2	-10.20462 Hartree
11	-	2	-10.20445 Hartree
12	-	2	-10.20026 Hartree
13	-	2	-10.19941 Hartree
14	-	2	-1.13679 Hartree
15	-	2	-1.07132 Hartree
16	-	2	-1.03262 Hartree
17	-	2	-0.89527 Hartree
18	-	2	-0.79564 Hartree
19	-	2	-0.78219 Hartree
20	-	2	-0.76076 Hartree
21	-	2	-0.68869 Hartree
22	-	2	-0.63578 Hartree
23	-	2	-0.63418 Hartree
24	-	2	-0.61003 Hartree
25	-	2	-0.57177 Hartree
26	-	2	-0.54237 Hartree
27	-	2	-0.51457 Hartree
28	-	2	-0.50369 Hartree
29	-	2	-0.48148 Hartree
30	-	2	-0.46733 Hartree
31	-	2	-0.46285 Hartree
32	-	2	-0.43887 Hartree
33	-	2	-0.43652 Hartree
34	-	2	-0.43345 Hartree
35	-	2	-0.42070 Hartree
36	-	2	-0.41080 Hartree
37	-	2	-0.40693 Hartree
38	-	2	-0.39647 Hartree
39	-	2	-0.37629 Hartree
40	-	2	-0.37395 Hartree
41	-	2	-0.34235 Hartree
42	-	2	-0.33602 Hartree
43	-	2	-0.32727 Hartree
44	-	2	-0.31763 Hartree
45	-	2	-0.30082 Hartree
46	-	2	-0.27499 Hartree
47	-	2	-0.26691 Hartree
48	-	0	-0.02558 Hartree
49	-	0	-0.00592 Hartree
50	-	0	-0.00211 Hartree
51	-	0	0.06352 Hartree
52	-	0	0.09576 Hartree
53	-	0	0.10800 Hartree
54	-	0	0.12212 Hartree
55	-	0	0.12766 Hartree
56	-	0	0.14507 Hartree
57	-	0	0.14983 Hartree
58	-	0	0.15140 Hartree
59	-	0	0.16185 Hartree
60	-	0	0.16722 Hartree
61	-	0	0.17642 Hartree
62	-	0	0.18462 Hartree
63	-	0	0.19486 Hartree
64	-	0	0.20687 Hartree
65	-	0	0.21197 Hartree
66	-	0	0.22589 Hartree
67	-	0	0.24756 Hartree
68	-	0	0.26462 Hartree
69	-	0	0.26930 Hartree
70	-	0	0.31851 Hartree
71	-	0	0.32126 Hartree
72	-	0	0.34127 Hartree
73	-	0	0.37659 Hartree
74	-	0	0.40314 Hartree
75	-	0	0.40980 Hartree
76	-	0	0.43949 Hartree
77	-	0	0.47285 Hartree
78	-	0	0.49219 Hartree
79	-	0	0.51615 Hartree
80	-	0	0.54377 Hartree
81	-	0	0.54923 Hartree
82	-	0	0.55548 Hartree
83	-	0	0.57418 Hartree
84	-	0	0.59235 Hartree
85	-	0	0.59717 Hartree
86	-	0	0.60807 Hartree
87	-	0	0.61595 Hartree
88	-	0	0.61907 Hartree
89	-	0	0.65367 Hartree
90	-	0	0.65425 Hartree
91	-	0	0.65684 Hartree
92	-	0	0.67679 Hartree
93	-	0	0.68368 Hartree
94	-	0	0.71101 Hartree
95	-	0	0.72629 Hartree
96	-	0	0.72683 Hartree
97	-	0	0.77123 Hartree
98	-	0	0.78411 Hartree
99	-	0	0.79647 Hartree
100	-	0	0.81185 Hartree
101	-	0	0.81533 Hartree
102	-	0	0.83170 Hartree
103	-	0	0.83262 Hartree
104	-	0	0.83634 Hartree
105	-	0	0.84132 Hartree
106	-	0	0.85949 Hartree
107	-	0	0.86004 Hartree
108	-	0	0.86835 Hartree
109	-	0	0.87089 Hartree
110	-	0	0.90236 Hartree
111	-	0	0.92183 Hartree
112	-	0	0.93308 Hartree
113	-	0	0.93713 Hartree
114	-	0	0.95993 Hartree
115	-	0	0.96672 Hartree
116	-	0	0.98332 Hartree
117	-	0	0.99696 Hartree
118	-	0	1.00726 Hartree
119	-	0	1.03835 Hartree
120	-	0	1.05287 Hartree
121	-	0	1.08863 Hartree
122	-	0	1.09466 Hartree
123	-	0	1.15526 Hartree
124	-	0	1.18935 Hartree
125	-	0	1.19171 Hartree
126	-	0	1.22745 Hartree
127	-	0	1.24535 Hartree
128	-	0	1.26218 Hartree
129	-	0	1.33452 Hartree
130	-	0	1.33860 Hartree
131	-	0	1.39579 Hartree
132	-	0	1.40161 Hartree
133	-	0	1.42827 Hartree
134	-	0	1.50642 Hartree
135	-	0	1.53329 Hartree
136	-	0	1.55001 Hartree
137	-	0	1.60571 Hartree
138	-	0	1.63207 Hartree
139	-	0	1.64045 Hartree
140	-	0	1.67564 Hartree
141	-	0	1.68946 Hartree
142	-	0	1.70086 Hartree
143	-	0	1.71025 Hartree
144	-	0	1.71603 Hartree
145	-	0	1.72605 Hartree
146	-	0	1.74031 Hartree
147	-	0	1.74517 Hartree
148	-	0	1.76108 Hartree
149	-	0	1.77999 Hartree
150	-	0	1.79790 Hartree
151	-	0	1.80180 Hartree
152	-	0	1.82503 Hartree
153	-	0	1.84834 Hartree
154	-	0	1.86180 Hartree
155	-	0	1.87301 Hartree
156	-	0	1.90078 Hartree
157	-	0	1.90895 Hartree
158	-	0	1.93897 Hartree
159	-	0	1.96283 Hartree
160	-	0	1.98107 Hartree
161	-	0	1.98453 Hartree
162	-	0	1.98991 Hartree
163	-	0	2.01799 Hartree
164	-	0	2.02808 Hartree
165	-	0	2.05562 Hartree
166	-	0	2.08314 Hartree
167	-	0	2.10847 Hartree
168	-	0	2.12825 Hartree
169	-	0	2.15308 Hartree
170	-	0	2.22655 Hartree
171	-	0	2.24262 Hartree
172	-	0	2.24358 Hartree
173	-	0	2.27149 Hartree
174	-	0	2.27290 Hartree
175	-	0	2.35806 Hartree
176	-	0	2.37472 Hartree
177	-	0	2.40712 Hartree
178	-	0	2.42200 Hartree
179	-	0	2.43202 Hartree
180	-	0	2.43819 Hartree
181	-	0	2.46554 Hartree
182	-	0	2.49487 Hartree
183	-	0	2.52536 Hartree
184	-	0	2.55846 Hartree
185	-	0	2.61062 Hartree
186	-	0	2.61508 Hartree
187	-	0	2.63928 Hartree
188	-	0	2.64658 Hartree
189	-	0	2.68886 Hartree
190	-	0	2.70897 Hartree
191	-	0	2.71022 Hartree
192	-	0	2.73556 Hartree
193	-	0	2.74928 Hartree
194	-	0	2.81090 Hartree
195	-	0	2.81377 Hartree
196	-	0	2.85072 Hartree
197	-	0	2.87264 Hartree
198	-	0	2.93660 Hartree
199	-	0	2.98170 Hartree
200	-	0	3.00545 Hartree
201	-	0	3.14344 Hartree
202	-	0	3.22826 Hartree
203	-	0	4.01603 Hartree
204	-	0	4.08097 Hartree
205	-	0	4.13605 Hartree
206	-	0	4.20163 Hartree
207	-	0	4.28856 Hartree
208	-	0	4.37322 Hartree
209	-	0	4.43896 Hartree
210	-	0	4.43945 Hartree
211	-	0	4.54887 Hartree
212	-	0	4.59479 Hartree
213	-	0	4.60494 Hartree
214	-	0	4.88957 Hartree
215	-	0	4.94507 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.27897
2	C	-0.22884
3	C	-0.22884
4	C	-0.27897
5	C	-0.36652
6	C	-0.36652
7	C	0.84146
8	O	-0.53550
9	C	0.84146
10	O	-0.53686
11	O	-0.53686
12	H	0.28328
13	H	0.28328
14	H	0.27434
15	C	-0.45713
16	C	-0.45713
17	H	0.23881
18	H	0.25099
19	H	0.23881
20	H	0.25099
21	H	0.24720
22	H	0.24720
23	H	0.27434

Natural Atomic Orbitals

Display Range		- / 215
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999176326	-10.077489342 Hartree
2	C1 Val(2S)	0.975815540	-0.232853114 Hartree
3	C1 Ryd(3S)	0.000675280	1.896495489 Hartree
4	C1 Ryd(4S)	0.000021942	4.241185269 Hartree
5	C1 Val(2p)	1.036482114	-0.098607912 Hartree
6	C1 Ryd(3p)	0.003355869	0.724457406 Hartree
7	C1 Val(2p)	1.021360740	-0.100557179 Hartree
8	C1 Ryd(3p)	0.001954492	0.715426429 Hartree
9	C1 Val(2p)	1.229661601	-0.105732418 Hartree
10	C1 Ryd(3p)	0.006670903	1.128196892 Hartree
11	C1 Ryd(3d)	0.000835702	2.150498305 Hartree
12	C1 Ryd(3d)	0.000545645	2.095440705 Hartree
13	C1 Ryd(3d)	0.000515193	2.070819548 Hartree
14	C1 Ryd(3d)	0.000687871	2.159775208 Hartree
15	C1 Ryd(3d)	0.001207613	2.244552404 Hartree
16	C2 Cor(1S)	1.999007784	-10.051041958 Hartree
17	C2 Val(2S)	0.969729162	-0.191774965 Hartree
18	C2 Ryd(3S)	0.001426020	1.115044434 Hartree
19	C2 Ryd(4S)	0.000052447	4.311889124 Hartree
20	C2 Val(2p)	1.120440241	-0.058752238 Hartree
21	C2 Ryd(3p)	0.005149767	1.001160814 Hartree
22	C2 Val(2p)	1.005239688	-0.114338096 Hartree
23	C2 Ryd(3p)	0.002356459	0.661680280 Hartree
24	C2 Val(2p)	1.117728800	-0.059022224 Hartree
25	C2 Ryd(3p)	0.004718297	0.758284483 Hartree
26	C2 Ryd(3d)	0.000283266	1.931213251 Hartree
27	C2 Ryd(3d)	0.000896716	2.309818566 Hartree
28	C2 Ryd(3d)	0.000743106	1.965727402 Hartree
29	C2 Ryd(3d)	0.000528718	2.165783864 Hartree
30	C2 Ryd(3d)	0.000538216	2.416804567 Hartree
31	C3 Cor(1S)	1.999007784	-10.051041958 Hartree
32	C3 Val(2S)	0.969729162	-0.191774965 Hartree
33	C3 Ryd(3S)	0.001426020	1.115044434 Hartree
34	C3 Ryd(4S)	0.000052447	4.311889124 Hartree
35	C3 Val(2p)	1.120440241	-0.058752238 Hartree
36	C3 Ryd(3p)	0.005149767	1.001160814 Hartree
37	C3 Val(2p)	1.005239688	-0.114338096 Hartree
38	C3 Ryd(3p)	0.002356459	0.661680280 Hartree
39	C3 Val(2p)	1.117728800	-0.059022224 Hartree
40	C3 Ryd(3p)	0.004718297	0.758284483 Hartree
41	C3 Ryd(3d)	0.000283266	1.931213251 Hartree
42	C3 Ryd(3d)	0.000896716	2.309818566 Hartree
43	C3 Ryd(3d)	0.000743106	1.965727402 Hartree
44	C3 Ryd(3d)	0.000528718	2.165783864 Hartree
45	C3 Ryd(3d)	0.000538216	2.416804567 Hartree
46	C4 Cor(1S)	1.999176326	-10.077489342 Hartree
47	C4 Val(2S)	0.975815540	-0.232853114 Hartree
48	C4 Ryd(3S)	0.000675280	1.896495489 Hartree
49	C4 Ryd(4S)	0.000021942	4.241185269 Hartree
50	C4 Val(2p)	1.036482114	-0.098607912 Hartree
51	C4 Ryd(3p)	0.003355869	0.724457406 Hartree
52	C4 Val(2p)	1.021360740	-0.100557179 Hartree
53	C4 Ryd(3p)	0.001954492	0.715426429 Hartree
54	C4 Val(2p)	1.229661601	-0.105732418 Hartree
55	C4 Ryd(3p)	0.006670903	1.128196892 Hartree
56	C4 Ryd(3d)	0.000835702	2.150498305 Hartree
57	C4 Ryd(3d)	0.000545645	2.095440705 Hartree
58	C4 Ryd(3d)	0.000515193	2.070819548 Hartree
59	C4 Ryd(3d)	0.000687871	2.159775208 Hartree
60	C4 Ryd(3d)	0.001207613	2.244552404 Hartree
61	C5 Cor(1S)	1.999076479	-10.085240063 Hartree
62	C5 Val(2S)	0.997436616	-0.255084516 Hartree
63	C5 Ryd(3S)	0.001015009	1.728371442 Hartree
64	C5 Ryd(4S)	0.000041289	4.308626252 Hartree
65	C5 Val(2p)	1.202530153	-0.125313352 Hartree
66	C5 Ryd(3p)	0.004300985	0.937724980 Hartree
67	C5 Val(2p)	1.086397431	-0.129728905 Hartree
68	C5 Ryd(3p)	0.002810012	0.814202887 Hartree
69	C5 Val(2p)	1.065304413	-0.114288312 Hartree
70	C5 Ryd(3p)	0.003926577	0.785489006 Hartree
71	C5 Ryd(3d)	0.000481963	2.161033362 Hartree
72	C5 Ryd(3d)	0.000654574	2.066171016 Hartree
73	C5 Ryd(3d)	0.000505072	2.162179699 Hartree
74	C5 Ryd(3d)	0.001109864	2.217714554 Hartree
75	C5 Ryd(3d)	0.000925416	2.291868374 Hartree
76	C6 Cor(1S)	1.999076479	-10.085240063 Hartree
77	C6 Val(2S)	0.997436616	-0.255084516 Hartree
78	C6 Ryd(3S)	0.001015009	1.728371442 Hartree
79	C6 Ryd(4S)	0.000041289	4.308626252 Hartree
80	C6 Val(2p)	1.202530153	-0.125313352 Hartree
81	C6 Ryd(3p)	0.004300985	0.937724980 Hartree
82	C6 Val(2p)	1.086397431	-0.129728905 Hartree
83	C6 Ryd(3p)	0.002810012	0.814202887 Hartree
84	C6 Val(2p)	1.065304413	-0.114288312 Hartree
85	C6 Ryd(3p)	0.003926577	0.785489006 Hartree
86	C6 Ryd(3d)	0.000481963	2.161033362 Hartree
87	C6 Ryd(3d)	0.000654574	2.066171016 Hartree
88	C6 Ryd(3d)	0.000505072	2.162179699 Hartree
89	C6 Ryd(3d)	0.001109864	2.217714554 Hartree
90	C6 Ryd(3d)	0.000925416	2.291868374 Hartree
91	C7 Cor(1S)	1.999335040	-10.217449630 Hartree
92	C7 Val(2S)	0.784645994	-0.182016033 Hartree
93	C7 Ryd(3S)	0.007644390	1.287518213 Hartree
94	C7 Ryd(4S)	0.000454884	3.614010408 Hartree
95	C7 Val(2p)	0.770974931	-0.134483565 Hartree
96	C7 Ryd(3p)	0.003221929	0.614831606 Hartree
97	C7 Val(2p)	0.858637294	-0.054476843 Hartree
98	C7 Ryd(3p)	0.010540286	0.707214513 Hartree
99	C7 Val(2p)	0.697947765	0.003533874 Hartree
100	C7 Ryd(3p)	0.015570770	0.790232836 Hartree
101	C7 Ryd(3d)	0.000773465	2.108641431 Hartree
102	C7 Ryd(3d)	0.002381807	2.246227929 Hartree
103	C7 Ryd(3d)	0.003220370	2.518670441 Hartree
104	C7 Ryd(3d)	0.000726005	2.210975302 Hartree
105	C7 Ryd(3d)	0.002464588	2.638689912 Hartree
106	O8 Cor(1S)	1.999708385	-19.005055196 Hartree
107	O8 Val(2S)	1.648776000	-0.923172619 Hartree
108	O8 Ryd(3S)	0.001617515	1.799374012 Hartree
109	O8 Ryd(4S)	0.000061559	3.905772788 Hartree
110	O8 Val(2p)	1.717132149	-0.340944233 Hartree
111	O8 Ryd(3p)	0.000843321	1.050503187 Hartree
112	O8 Val(2p)	1.747240962	-0.361456189 Hartree
113	O8 Ryd(3p)	0.001778304	1.169050607 Hartree
114	O8 Val(2p)	1.411017785	-0.337634495 Hartree
115	O8 Ryd(3p)	0.000535311	1.457818759 Hartree
116	O8 Ryd(3d)	0.002341844	1.964008950 Hartree
117	O8 Ryd(3d)	0.000313858	2.038527446 Hartree
118	O8 Ryd(3d)	0.001513512	2.661955484 Hartree
119	O8 Ryd(3d)	0.001962897	2.089582421 Hartree
120	O8 Ryd(3d)	0.000657646	2.432952835 Hartree
121	C9 Cor(1S)	1.999335040	-10.217449630 Hartree
122	C9 Val(2S)	0.784645994	-0.182016033 Hartree
123	C9 Ryd(3S)	0.007644390	1.287518213 Hartree
124	C9 Ryd(4S)	0.000454884	3.614010408 Hartree
125	C9 Val(2p)	0.770974931	-0.134483565 Hartree
126	C9 Ryd(3p)	0.003221929	0.614831606 Hartree
127	C9 Val(2p)	0.858637294	-0.054476843 Hartree
128	C9 Ryd(3p)	0.010540286	0.707214513 Hartree
129	C9 Val(2p)	0.697947765	0.003533874 Hartree
130	C9 Ryd(3p)	0.015570770	0.790232836 Hartree
131	C9 Ryd(3d)	0.000773465	2.108641431 Hartree
132	C9 Ryd(3d)	0.002381807	2.246227929 Hartree
133	C9 Ryd(3d)	0.003220370	2.518670441 Hartree
134	C9 Ryd(3d)	0.000726005	2.210975302 Hartree
135	C9 Ryd(3d)	0.002464588	2.638689912 Hartree
136	O10 Cor(1S)	1.999776604	-18.884144565 Hartree
137	O10 Val(2S)	1.692030206	-0.905674410 Hartree
138	O10 Ryd(3S)	0.001014129	2.175618556 Hartree
139	O10 Ryd(4S)	0.000075875	3.496682093 Hartree
140	O10 Val(2p)	1.433739146	-0.258319633 Hartree
141	O10 Ryd(3p)	0.000607066	1.059134914 Hartree
142	O10 Val(2p)	1.755718158	-0.274156459 Hartree
143	O10 Ryd(3p)	0.001406388	1.187472752 Hartree
144	O10 Val(2p)	1.634783556	-0.318028168 Hartree
145	O10 Ryd(3p)	0.000708582	1.305667939 Hartree
146	O10 Ryd(3d)	0.000963463	1.825483376 Hartree
147	O10 Ryd(3d)	0.004243858	1.900125264 Hartree
148	O10 Ryd(3d)	0.004942547	2.171946131 Hartree
149	O10 Ryd(3d)	0.000956678	1.838947889 Hartree
150	O10 Ryd(3d)	0.005893971	2.323274948 Hartree
151	O11 Cor(1S)	1.999776604	-18.884144565 Hartree
152	O11 Val(2S)	1.692030206	-0.905674410 Hartree
153	O11 Ryd(3S)	0.001014129	2.175618556 Hartree
154	O11 Ryd(4S)	0.000075875	3.496682093 Hartree
155	O11 Val(2p)	1.433739146	-0.258319633 Hartree
156	O11 Ryd(3p)	0.000607066	1.059134914 Hartree
157	O11 Val(2p)	1.755718158	-0.274156459 Hartree
158	O11 Ryd(3p)	0.001406388	1.187472752 Hartree
159	O11 Val(2p)	1.634783556	-0.318028168 Hartree
160	O11 Ryd(3p)	0.000708582	1.305667939 Hartree
161	O11 Ryd(3d)	0.000963463	1.825483376 Hartree
162	O11 Ryd(3d)	0.004243858	1.900125264 Hartree
163	O11 Ryd(3d)	0.004942547	2.171946131 Hartree
164	O11 Ryd(3d)	0.000956678	1.838947889 Hartree
165	O11 Ryd(3d)	0.005893971	2.323274948 Hartree
166	H12 Val(1S)	0.715299951	0.079688623 Hartree
167	H12 Ryd(2S)	0.001420855	0.617064858 Hartree
168	H13 Val(1S)	0.715299951	0.079688623 Hartree
169	H13 Ryd(2S)	0.001420855	0.617064858 Hartree
170	H14 Val(1S)	0.723940998	0.105631959 Hartree
171	H14 Ryd(2S)	0.001722525	0.613152148 Hartree
172	C15 Cor(1S)	1.999317782	-10.069097378 Hartree
173	C15 Val(2S)	1.040267261	-0.253655744 Hartree
174	C15 Ryd(3S)	0.000718850	1.560740047 Hartree
175	C15 Ryd(4S)	0.000017271	4.236160285 Hartree
176	C15 Val(2p)	1.227720267	-0.098153207 Hartree
177	C15 Ryd(3p)	0.003882709	0.892256776 Hartree
178	C15 Val(2p)	1.111724979	-0.089566367 Hartree
179	C15 Ryd(3p)	0.002750249	0.697531992 Hartree
180	C15 Val(2p)	1.065091553	-0.088300023 Hartree
181	C15 Ryd(3p)	0.002110703	0.639538895 Hartree
182	C15 Ryd(3d)	0.000757293	2.112046326 Hartree
183	C15 Ryd(3d)	0.000634967	2.003376365 Hartree
184	C15 Ryd(3d)	0.000574441	2.052201461 Hartree
185	C15 Ryd(3d)	0.000762284	2.108054160 Hartree
186	C15 Ryd(3d)	0.000804378	2.239098658 Hartree
187	C16 Cor(1S)	1.999317782	-10.069097378 Hartree
188	C16 Val(2S)	1.040267261	-0.253655744 Hartree
189	C16 Ryd(3S)	0.000718850	1.560740047 Hartree
190	C16 Ryd(4S)	0.000017271	4.236160285 Hartree
191	C16 Val(2p)	1.227720267	-0.098153207 Hartree
192	C16 Ryd(3p)	0.003882709	0.892256776 Hartree
193	C16 Val(2p)	1.111724979	-0.089566367 Hartree
194	C16 Ryd(3p)	0.002750249	0.697531992 Hartree
195	C16 Val(2p)	1.065091553	-0.088300023 Hartree
196	C16 Ryd(3p)	0.002110703	0.639538895 Hartree
197	C16 Ryd(3d)	0.000757293	2.112046326 Hartree
198	C16 Ryd(3d)	0.000634967	2.003376365 Hartree
199	C16 Ryd(3d)	0.000574441	2.052201461 Hartree
200	C16 Ryd(3d)	0.000762284	2.108054160 Hartree
201	C16 Ryd(3d)	0.000804378	2.239098658 Hartree
202	H17 Val(1S)	0.759919595	0.076988090 Hartree
203	H17 Ryd(2S)	0.001272075	0.643192550 Hartree
204	H18 Val(1S)	0.747966681	0.089735177 Hartree
205	H18 Ryd(2S)	0.001047998	0.628377703 Hartree
206	H19 Val(1S)	0.759919595	0.076988090 Hartree
207	H19 Ryd(2S)	0.001272075	0.643192550 Hartree
208	H20 Val(1S)	0.747966681	0.089735177 Hartree
209	H20 Ryd(2S)	0.001047998	0.628377703 Hartree
210	H21 Val(1S)	0.752037668	0.095161436 Hartree
211	H21 Ryd(2S)	0.000765026	0.551711370 Hartree
212	H22 Val(1S)	0.752037668	0.095161436 Hartree
213	H22 Ryd(2S)	0.000765026	0.551711370 Hartree
214	H23 Val(1S)	0.723940998	0.105631959 Hartree
215	H23 Ryd(2S)	0.001722525	0.613152148 Hartree

Natural Hybrid Orbitals

Display Range		- / 215
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(25.84%)p2.87(74.11%)d0.00(0.05%)	1.022752416	-0.122019794 Hartree
2	BD(1)C2(C1) 2s(31.17%)p2.21(68.78%)d0.00(0.05%)	0.972398374	-0.095093626 Hartree
3	BD(1)C1(C6) 1s(23.59%)p3.24(76.36%)d0.00(0.05%)	0.960532204	-0.123316087 Hartree
4	BD(1)C6(C1) 6s(26.74%)p2.74(73.23%)d0.00(0.03%)	1.023172658	-0.143969163 Hartree
5	BD(1)C1(C16) 1s(25.04%)p2.99(74.92%)d0.00(0.04%)	1.017709065	-0.129330555 Hartree
6	BD(1)C16(C1) 16s(25.99%)p2.85(73.97%)d0.00(0.04%)	0.971828731	-0.113404764 Hartree
7	BD(1)C1(H23) 1s(25.32%)p2.95(74.62%)d0.00(0.06%)	1.268939300	-0.153919918 Hartree
8	BD(1)H23(C1) 23s(100.00%)	0.723933767	0.107479421 Hartree
9	BD(1)C2(C3) 2s(37.15%)p1.69(62.81%)d0.00(0.04%)	0.998152978	-0.041603520 Hartree
10	BD(1)C3(C2) 3s(37.15%)p1.69(62.81%)d0.00(0.04%)	0.998152978	-0.041603520 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.003922626	-0.117547715 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.003922626	-0.117547715 Hartree
13	BD(1)C2(H22) 2s(31.56%)p2.17(68.39%)d0.00(0.05%)	1.245928399	-0.154559404 Hartree
14	BD(1)H22(C2) 22s(100.00%)	0.752034066	0.096347987 Hartree
15	BD(1)C3(C4) 3s(31.17%)p2.21(68.78%)d0.00(0.05%)	0.972398374	-0.095093626 Hartree
16	BD(1)C4(C3) 4s(25.84%)p2.87(74.11%)d0.00(0.05%)	1.022752416	-0.122019794 Hartree
17	BD(1)C3(H21) 3s(31.56%)p2.17(68.39%)d0.00(0.05%)	1.245928399	-0.154559404 Hartree
18	BD(1)H21(C3) 21s(100.00%)	0.752034066	0.096347987 Hartree
19	BD(1)C4(C5) 4s(23.59%)p3.24(76.36%)d0.00(0.05%)	0.960532204	-0.123316087 Hartree
20	BD(1)C5(C4) 5s(26.74%)p2.74(73.23%)d0.00(0.03%)	1.023172658	-0.143969163 Hartree
21	BD(1)C4(H14) 4s(25.32%)p2.95(74.62%)d0.00(0.06%)	1.268939300	-0.153919918 Hartree
22	BD(1)H14(C4) 14s(100.00%)	0.723933767	0.107479421 Hartree
23	BD(1)C4(C15) 4s(25.04%)p2.99(74.92%)d0.00(0.04%)	1.017709065	-0.129330555 Hartree
24	BD(1)C15(C4) 15s(25.99%)p2.85(73.97%)d0.00(0.04%)	0.971828731	-0.113404764 Hartree
25	BD(1)C5(C6) 5s(25.57%)p2.91(74.38%)d0.00(0.05%)	0.996635324	-0.132831941 Hartree
26	BD(1)C6(C5) 6s(25.57%)p2.91(74.38%)d0.00(0.05%)	0.996635324	-0.132831941 Hartree
27	BD(1)C5(C9) 5s(23.47%)p3.26(76.47%)d0.00(0.06%)	1.072725032	-0.164854064 Hartree
28	BD(1)C9(C5) 9s(39.76%)p1.51(60.18%)d0.00(0.06%)	0.984574615	-0.137925401 Hartree
29	BD(1)C5(H13) 5s(24.11%)p3.15(75.83%)d0.00(0.06%)	1.263742394	-0.172322494 Hartree
30	BD(1)H13(C5) 13s(100.00%)	0.715293693	0.081438755 Hartree
31	BD(1)C6(C7) 6s(23.47%)p3.26(76.47%)d0.00(0.06%)	1.072725032	-0.164854064 Hartree
32	BD(1)C7(C6) 7s(39.76%)p1.51(60.18%)d0.00(0.06%)	0.984574615	-0.137925401 Hartree
33	BD(1)C6(H12) 6s(24.11%)p3.15(75.83%)d0.00(0.06%)	1.263742394	-0.172322494 Hartree
34	BD(1)H12(C6) 12s(100.00%)	0.715293693	0.081438755 Hartree
35	BD(1)C7(O8) 7s(25.73%)p2.88(73.98%)d0.01(0.29%)	0.687356048	-0.075314497 Hartree
36	BD(1)O8(C7) 8s(30.06%)p2.32(69.87%)d0.00(0.07%)	1.425738566	-0.514987126 Hartree
37	BD(1)C7(O11) 7s(34.41%)p1.90(65.49%)d0.00(0.11%)	0.687293124	0.027299607 Hartree
38	BD(1)O11(C7) 11s(43.39%)p1.30(56.21%)d0.01(0.40%)	1.324376404	-0.536235909 Hartree
39	BD(2)C7(O11) 7s(0.05%)p99.99(99.78%)d3.47(0.17%)	0.761136663	-0.140986014 Hartree
40	BD(2)O11(C7) 11s(0.06%)p99.99(99.58%)d6.21(0.36%)	1.404076352	-0.258020073 Hartree
41	BD(1)O8(C9) 8s(30.06%)p2.32(69.87%)d0.00(0.07%)	1.425738566	-0.514987126 Hartree
42	BD(1)C9(O8) 9s(25.73%)p2.88(73.98%)d0.01(0.29%)	0.687356048	-0.075314497 Hartree
43	BD(1)C9(O10) 9s(34.41%)p1.90(65.49%)d0.00(0.11%)	0.687293124	0.027299607 Hartree
44	BD(1)O10(C9) 10s(43.39%)p1.30(56.21%)d0.01(0.40%)	1.324376404	-0.536235909 Hartree
45	BD(2)C9(O10) 9s(0.05%)p99.99(99.78%)d3.47(0.17%)	0.761136663	-0.140986014 Hartree
46	BD(2)O10(C9) 10s(0.06%)p99.99(99.58%)d6.21(0.36%)	1.404076352	-0.258020073 Hartree
47	BD(1)C15(C16) 15s(26.34%)p2.79(73.61%)d0.00(0.04%)	0.999281476	-0.119334672 Hartree
48	BD(1)C16(C15) 16s(26.34%)p2.79(73.61%)d0.00(0.04%)	0.999281476	-0.119334672 Hartree
49	BD(1)C15(H19) 15s(23.55%)p3.24(76.39%)d0.00(0.07%)	1.234056670	-0.141777908 Hartree
50	BD(1)H19(C15) 19s(100.00%)	0.759916994	0.078063163 Hartree
51	BD(1)C15(H20) 15s(24.02%)p3.16(75.91%)d0.00(0.06%)	1.244598176	-0.141223828 Hartree
52	BD(1)H20(C15) 20s(100.00%)	0.747965571	0.090445378 Hartree
53	BD(1)C16(H17) 16s(23.55%)p3.24(76.39%)d0.00(0.07%)	1.234056670	-0.141777908 Hartree
54	BD(1)H17(C16) 17s(100.00%)	0.759916994	0.078063163 Hartree
55	BD(1)C16(H18) 16s(24.02%)p3.16(75.91%)d0.00(0.06%)	1.244598176	-0.141223828 Hartree
56	BD(1)H18(C16) 18s(100.00%)	0.747965571	0.090445378 Hartree
57	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999176971	-10.077347655 Hartree
58	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999011762	-10.051365212 Hartree
59	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999011762	-10.051365212 Hartree
60	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999176971	-10.077347655 Hartree
61	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999076539	-10.085408830 Hartree
62	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999076539	-10.085408830 Hartree
63	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999341416	-10.217562698 Hartree
64	CR(1)O8 s(100.00%)	1.999708347	-19.006117377 Hartree
65	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999341416	-10.217562698 Hartree
66	CR(1)O10 s(100.00%)p0.00(0.00%)	1.999774401	-18.885645016 Hartree
67	CR(1)O11 s(100.00%)p0.00(0.00%)	1.999774401	-18.885645016 Hartree
68	CR(1)C15 s(100.00%)p0.00(0.00%)	1.999318171	-10.068849613 Hartree
69	CR(1)C16 s(100.00%)p0.00(0.00%)	1.999318171	-10.068849613 Hartree
70	LP(1)O8 s(39.84%)p1.51(60.09%)d0.00(0.06%)	1.963720654	-0.590876141 Hartree
71	LP(2)O8 s(0.01%)p1.00(99.84%)d0.00(0.16%)	1.715563395	-0.340028369 Hartree
72	LP(1)O10 s(56.45%)p0.77(43.49%)d0.00(0.06%)	1.976233377	-0.690710261 Hartree
73	LP(2)O10 s(0.07%)p99.99(99.65%)d4.33(0.28%)	1.828957599	-0.270284870 Hartree
74	LP(1)O11 s(56.45%)p0.77(43.49%)d0.00(0.06%)	1.976233377	-0.690710261 Hartree
75	LP(2)O11 s(0.07%)p99.99(99.65%)d4.33(0.28%)	1.828957599	-0.270284870 Hartree
76	RY*(1)C1 s(2.36%)p38.11(89.92%)d3.27(7.72%)	0.003775050	1.201563090 Hartree
77	RY*(2)C1 s(0.87%)p99.99(93.00%)d7.01(6.12%)	0.002755835	0.927055074 Hartree
78	RY*(3)C1 s(0.65%)p99.99(96.61%)d4.18(2.74%)	0.001437710	0.751312177 Hartree
79	RY*(4)C1 s(80.01%)p0.05(3.84%)d0.20(16.15%)	0.000636702	1.856252052 Hartree
80	RY*(5)C1 s(0.43%)p0.40(0.17%)d99.99(99.40%)	0.000596698	2.041060094 Hartree
81	RY*(6)C1 s(11.11%)p0.04(0.39%)d7.97(88.50%)	0.000357755	2.081902192 Hartree
82	RY*(7)C1 s(2.20%)p1.08(2.39%)d43.29(95.41%)	0.000157396	2.137115835 Hartree
83	RY*(8)C1 s(1.96%)p2.02(3.96%)d48.04(94.08%)	0.000101979	2.149355142 Hartree
84	RY*(9)C1 s(99.95%)p0.00(0.01%)d0.00(0.05%)	0.000015317	4.244884489 Hartree
85	RY*(10)C1 s(0.67%)p14.49(9.70%)d99.99(89.63%)	0.000022432	2.027041553 Hartree
86	RY*(1)C2 s(2.20%)p39.63(87.02%)d4.91(10.79%)	0.003647403	1.325775720 Hartree
87	RY*(2)C2 s(13.29%)p6.44(85.56%)d0.09(1.15%)	0.002627636	0.747627400 Hartree
88	RY*(3)C2 s(0.08%)p99.99(86.90%)d99.99(13.02%)	0.002140189	0.801277891 Hartree
89	RY*(4)C2 s(81.59%)p0.15(12.43%)d0.07(5.98%)	0.000766229	1.181746565 Hartree
90	RY*(5)C2 s(7.35%)p0.16(1.21%)d12.44(91.45%)	0.000101794	2.457435437 Hartree
91	RY*(6)C2 s(0.08%)p99.99(8.66%)d99.99(91.26%)	0.000064089	1.843126871 Hartree
92	RY*(7)C2 s(2.00%)p6.16(12.34%)d42.75(85.66%)	0.000019533	2.075578972 Hartree
93	RY*(8)C2 s(22.27%)p0.04(0.79%)d3.46(76.95%)	0.000026716	2.694361299 Hartree
94	RY*(9)C2 s(71.22%)p0.01(0.91%)d0.39(27.88%)	0.000013465	3.611441230 Hartree
95	RY*(10)C2 s(0.05%)p82.08(4.28%)d99.99(95.67%)	0.000017495	1.884275396 Hartree
96	RY*(1)C3 s(2.20%)p39.63(87.02%)d4.91(10.79%)	0.003647403	1.325775720 Hartree
97	RY*(2)C3 s(13.29%)p6.44(85.56%)d0.09(1.15%)	0.002627636	0.747627400 Hartree
98	RY*(3)C3 s(0.08%)p99.99(86.90%)d99.99(13.02%)	0.002140189	0.801277891 Hartree
99	RY*(4)C3 s(81.59%)p0.15(12.43%)d0.07(5.98%)	0.000766229	1.181746565 Hartree
100	RY*(5)C3 s(7.35%)p0.16(1.21%)d12.44(91.45%)	0.000101794	2.457435437 Hartree
101	RY*(6)C3 s(0.08%)p99.99(8.66%)d99.99(91.26%)	0.000064089	1.843126871 Hartree
102	RY*(7)C3 s(2.00%)p6.16(12.34%)d42.75(85.66%)	0.000019533	2.075578972 Hartree
103	RY*(8)C3 s(22.27%)p0.04(0.79%)d3.46(76.95%)	0.000026716	2.694361297 Hartree
104	RY*(9)C3 s(71.22%)p0.01(0.91%)d0.39(27.88%)	0.000013465	3.611441232 Hartree
105	RY*(10)C3 s(0.05%)p82.08(4.28%)d99.99(95.67%)	0.000017495	1.884275396 Hartree
106	RY*(1)C4 s(2.36%)p38.11(89.92%)d3.27(7.72%)	0.003775050	1.201563090 Hartree
107	RY*(2)C4 s(0.87%)p99.99(93.00%)d7.01(6.12%)	0.002755835	0.927055074 Hartree
108	RY*(3)C4 s(0.65%)p99.99(96.61%)d4.18(2.74%)	0.001437710	0.751312177 Hartree
109	RY*(4)C4 s(80.01%)p0.05(3.84%)d0.20(16.15%)	0.000636702	1.856252052 Hartree
110	RY*(5)C4 s(0.43%)p0.40(0.17%)d99.99(99.40%)	0.000596698	2.041060094 Hartree
111	RY*(6)C4 s(11.11%)p0.04(0.39%)d7.97(88.50%)	0.000357755	2.081902192 Hartree
112	RY*(7)C4 s(2.20%)p1.08(2.39%)d43.29(95.41%)	0.000157396	2.137115835 Hartree
113	RY*(8)C4 s(1.96%)p2.02(3.96%)d48.04(94.08%)	0.000101979	2.149355142 Hartree
114	RY*(9)C4 s(99.95%)p0.00(0.01%)d0.00(0.05%)	0.000015317	4.244884489 Hartree
115	RY*(10)C4 s(0.67%)p14.49(9.70%)d99.99(89.63%)	0.000022432	2.027041553 Hartree
116	RY*(1)C5 s(0.45%)p99.99(93.85%)d12.79(5.71%)	0.004259052	1.150793694 Hartree
117	RY*(2)C5 s(2.37%)p39.92(94.68%)d1.24(2.94%)	0.002820576	0.855696058 Hartree
118	RY*(3)C5 s(0.32%)p99.99(91.92%)d24.06(7.76%)	0.002033230	0.883287468 Hartree
119	RY*(4)C5 s(92.18%)p0.02(1.95%)d0.06(5.86%)	0.000955794	1.719764981 Hartree
120	RY*(5)C5 s(1.89%)p0.26(0.50%)d51.70(97.62%)	0.000385129	2.093757538 Hartree
121	RY*(6)C5 s(1.00%)p7.17(7.14%)d92.18(91.86%)	0.000276364	2.007513936 Hartree
122	RY*(7)C5 s(1.38%)p1.68(2.32%)d69.71(96.30%)	0.000215589	2.176301828 Hartree
123	RY*(8)C5 s(0.80%)p4.57(3.66%)d99.99(95.54%)	0.000105584	2.128755953 Hartree
124	RY*(9)C5 s(7.75%)p0.49(3.80%)d11.41(88.44%)	0.000084271	2.327318938 Hartree
125	RY*(10)C5 s(91.97%)p0.00(0.26%)d0.08(7.78%)	0.000028319	4.119922524 Hartree
126	RY*(1)C6 s(0.45%)p99.99(93.85%)d12.79(5.71%)	0.004259052	1.150793694 Hartree
127	RY*(2)C6 s(2.37%)p39.92(94.68%)d1.24(2.94%)	0.002820576	0.855696058 Hartree
128	RY*(3)C6 s(0.32%)p99.99(91.92%)d24.06(7.76%)	0.002033230	0.883287468 Hartree
129	RY*(4)C6 s(92.18%)p0.02(1.95%)d0.06(5.86%)	0.000955794	1.719764981 Hartree
130	RY*(5)C6 s(1.89%)p0.26(0.50%)d51.70(97.62%)	0.000385129	2.093757538 Hartree
131	RY*(6)C6 s(1.00%)p7.17(7.14%)d92.18(91.86%)	0.000276364	2.007513936 Hartree
132	RY*(7)C6 s(1.38%)p1.68(2.32%)d69.71(96.30%)	0.000215589	2.176301828 Hartree
133	RY*(8)C6 s(0.80%)p4.57(3.66%)d99.99(95.54%)	0.000105584	2.128755953 Hartree
134	RY*(9)C6 s(7.75%)p0.49(3.80%)d11.41(88.44%)	0.000084271	2.327318938 Hartree
135	RY*(10)C6 s(91.97%)p0.00(0.26%)d0.08(7.78%)	0.000028319	4.119922524 Hartree
136	RY*(1)C7 s(19.48%)p4.12(80.34%)d0.01(0.19%)	0.018464103	0.747170946 Hartree
137	RY*(2)C7 s(0.62%)p99.99(71.90%)d44.61(27.48%)	0.010356143	1.249276024 Hartree
138	RY*(3)C7 s(11.38%)p0.78(8.89%)d7.00(79.73%)	0.002623107	2.036727587 Hartree
139	RY*(4)C7 s(4.19%)p4.01(16.80%)d18.85(79.01%)	0.002520807	2.096772207 Hartree
140	RY*(5)C7 s(18.30%)p2.83(51.87%)d1.63(29.83%)	0.002319866	1.218620547 Hartree
141	RY*(6)C7 s(17.73%)p2.22(39.44%)d2.42(42.83%)	0.001726990	1.502294036 Hartree
142	RY*(7)C7 s(41.89%)p0.09(3.73%)d1.30(54.37%)	0.000560653	1.964525399 Hartree
143	RY*(8)C7 s(73.42%)p0.09(6.60%)d0.27(19.98%)	0.000174468	3.758618877 Hartree
144	RY*(9)C7 s(1.08%)p17.77(19.26%)d73.52(79.66%)	0.000069067	1.793595490 Hartree
145	RY*(10)C7 s(11.95%)p0.15(1.75%)d7.22(86.30%)	0.000022446	2.329008283 Hartree
146	RY*(1)O8 s(65.13%)p0.53(34.73%)d0.00(0.13%)	0.001883236	1.780980200 Hartree
147	RY*(2)O8 s(30.60%)p1.83(55.99%)d0.44(13.41%)	0.001364206	1.223880992 Hartree
148	RY*(3)O8 s(0.01%)p1.00(99.35%)d0.01(0.65%)	0.000813304	1.050150703 Hartree
149	RY*(4)O8 s(0.00%)p1.00(80.66%)d0.24(19.34%)	0.000523857	1.824693411 Hartree
150	RY*(5)O8 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000191770	1.988765419 Hartree
151	RY*(6)O8 s(42.21%)p0.15(6.15%)d1.22(51.65%)	0.000090556	2.994151106 Hartree
152	RY*(7)O8 s(0.00%)p1.00(19.35%)d4.17(80.65%)	0.000098973	2.341376844 Hartree
153	RY*(8)O8 s(1.44%)p1.82(2.62%)d66.76(95.95%)	0.000034557	2.340474802 Hartree
154	RY*(9)O8 s(31.40%)p0.03(1.08%)d2.15(67.52%)	0.000012405	2.538333909 Hartree
155	RY*(10)O8 s(29.25%)p0.01(0.33%)d2.41(70.43%)	0.000018656	2.485472511 Hartree
156	RY*(1)C9 s(19.48%)p4.12(80.34%)d0.01(0.19%)	0.018464103	0.747170946 Hartree
157	RY*(2)C9 s(0.62%)p99.99(71.90%)d44.61(27.48%)	0.010356143	1.249276024 Hartree
158	RY*(3)C9 s(11.38%)p0.78(8.89%)d7.00(79.73%)	0.002623107	2.036727587 Hartree
159	RY*(4)C9 s(4.19%)p4.01(16.80%)d18.85(79.01%)	0.002520807	2.096772207 Hartree
160	RY*(5)C9 s(18.30%)p2.83(51.87%)d1.63(29.83%)	0.002319866	1.218620547 Hartree
161	RY*(6)C9 s(17.73%)p2.22(39.44%)d2.42(42.83%)	0.001726990	1.502294036 Hartree
162	RY*(7)C9 s(41.89%)p0.09(3.73%)d1.30(54.37%)	0.000560653	1.964525399 Hartree
163	RY*(8)C9 s(73.42%)p0.09(6.60%)d0.27(19.98%)	0.000174468	3.758618877 Hartree
164	RY*(9)C9 s(1.08%)p17.77(19.26%)d73.52(79.66%)	0.000069067	1.793595490 Hartree
165	RY*(10)C9 s(11.95%)p0.15(1.75%)d7.22(86.30%)	0.000022446	2.329008283 Hartree
166	RY*(1)O10 s(3.13%)p30.58(95.85%)d0.32(1.01%)	0.001736605	1.253652667 Hartree
167	RY*(2)O10 s(75.62%)p0.30(22.75%)d0.02(1.63%)	0.000820955	2.437996732 Hartree
168	RY*(3)O10 s(0.56%)p99.99(95.00%)d7.88(4.44%)	0.000526008	1.103084938 Hartree
169	RY*(4)O10 s(23.57%)p0.07(1.55%)d3.18(74.88%)	0.000194824	2.682827180 Hartree
170	RY*(5)O10 s(29.68%)p2.04(60.40%)d0.33(9.92%)	0.000090359	1.172924227 Hartree
171	RY*(6)O10 s(1.75%)p3.24(5.66%)d53.06(92.59%)	0.000042040	1.900570504 Hartree
172	RY*(7)O10 s(1.99%)p0.65(1.29%)d48.71(96.72%)	0.000002789	1.910634564 Hartree
173	RY*(8)O10 s(60.03%)p0.23(13.94%)d0.43(26.03%)	0.000008794	3.158029827 Hartree
174	RY*(9)O10 s(3.21%)p0.39(1.25%)d29.79(95.54%)	0.000009465	1.879698279 Hartree
175	RY*(10)O10 s(0.50%)p6.73(3.36%)d99.99(96.14%)	0.000010254	1.785507840 Hartree
176	RY*(1)O11 s(3.13%)p30.58(95.85%)d0.32(1.01%)	0.001736605	1.253652667 Hartree
177	RY*(2)O11 s(75.62%)p0.30(22.75%)d0.02(1.63%)	0.000820955	2.437996732 Hartree
178	RY*(3)O11 s(0.56%)p99.99(95.00%)d7.88(4.44%)	0.000526008	1.103084938 Hartree
179	RY*(4)O11 s(23.57%)p0.07(1.55%)d3.18(74.88%)	0.000194824	2.682827180 Hartree
180	RY*(5)O11 s(29.68%)p2.04(60.40%)d0.33(9.92%)	0.000090359	1.172924227 Hartree
181	RY*(6)O11 s(1.75%)p3.24(5.66%)d53.06(92.59%)	0.000042040	1.900570504 Hartree
182	RY*(7)O11 s(1.99%)p0.65(1.29%)d48.71(96.72%)	0.000002789	1.910634564 Hartree
183	RY*(8)O11 s(60.03%)p0.23(13.94%)d0.43(26.03%)	0.000008794	3.158029826 Hartree
184	RY*(9)O11 s(3.21%)p0.39(1.25%)d29.79(95.54%)	0.000009465	1.879698279 Hartree
185	RY*(10)O11 s(0.50%)p6.73(3.36%)d99.99(96.14%)	0.000010254	1.785507840 Hartree
186	RY*(1)H12 s(100.00%)	0.001427113	0.615314725 Hartree
187	RY*(1)H13 s(100.00%)	0.001427113	0.615314725 Hartree
188	RY*(1)H14 s(100.00%)	0.001729756	0.611304685 Hartree
189	RY*(1)C15 s(0.20%)p99.99(93.54%)d31.01(6.26%)	0.004134665	1.102320723 Hartree
190	RY*(2)C15 s(2.53%)p32.54(82.48%)d5.91(14.99%)	0.001826600	0.878316367 Hartree
191	RY*(3)C15 s(5.59%)p16.29(91.03%)d0.61(3.38%)	0.000948366	0.743878437 Hartree
192	RY*(4)C15 s(86.29%)p0.05(4.66%)d0.10(9.05%)	0.000606654	1.625670791 Hartree
193	RY*(5)C15 s(0.11%)p2.27(0.25%)d99.99(99.65%)	0.000318009	1.892906102 Hartree
194	RY*(6)C15 s(0.28%)p16.60(4.60%)d99.99(95.13%)	0.000128476	2.124369852 Hartree
195	RY*(7)C15 s(2.55%)p5.22(13.33%)d32.93(84.12%)	0.000047794	1.943956014 Hartree
196	RY*(8)C15 s(14.97%)p0.39(5.80%)d5.29(79.23%)	0.000025271	2.283897119 Hartree
197	RY*(9)C15 s(86.91%)p0.02(1.88%)d0.13(11.21%)	0.000006382	3.821975421 Hartree
198	RY*(10)C15 s(0.67%)p3.85(2.57%)d99.99(96.77%)	0.000009547	2.109532205 Hartree
199	RY*(1)C16 s(0.20%)p99.99(93.54%)d31.01(6.26%)	0.004134665	1.102320723 Hartree
200	RY*(2)C16 s(2.53%)p32.54(82.48%)d5.91(14.99%)	0.001826600	0.878316367 Hartree
201	RY*(3)C16 s(5.59%)p16.29(91.03%)d0.61(3.38%)	0.000948366	0.743878437 Hartree
202	RY*(4)C16 s(86.29%)p0.05(4.66%)d0.10(9.05%)	0.000606654	1.625670791 Hartree
203	RY*(5)C16 s(0.11%)p2.27(0.25%)d99.99(99.65%)	0.000318009	1.892906102 Hartree
204	RY*(6)C16 s(0.28%)p16.60(4.60%)d99.99(95.13%)	0.000128476	2.124369852 Hartree
205	RY*(7)C16 s(2.55%)p5.22(13.33%)d32.93(84.12%)	0.000047794	1.943956014 Hartree
206	RY*(8)C16 s(14.97%)p0.39(5.80%)d5.29(79.23%)	0.000025271	2.283897120 Hartree
207	RY*(9)C16 s(86.91%)p0.02(1.88%)d0.13(11.21%)	0.000006382	3.821975421 Hartree
208	RY*(10)C16 s(0.67%)p3.85(2.57%)d99.99(96.77%)	0.000009547	2.109532205 Hartree
209	RY*(1)H17 s(100.00%)	0.001274676	0.642117476 Hartree
210	RY*(1)H18 s(100.00%)	0.001049108	0.627667502 Hartree
211	RY*(1)H19 s(100.00%)	0.001274676	0.642117476 Hartree
212	RY*(1)H20 s(100.00%)	0.001049108	0.627667502 Hartree
213	RY*(1)H21 s(100.00%)	0.000768627	0.550524820 Hartree
214	RY*(1)H22 s(100.00%)	0.000768627	0.550524820 Hartree
215	RY*(1)H23 s(100.00%)	0.001729756	0.611304685 Hartree

Natural Bond Orbitals

Display Range		- / 215
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	537, 538	1.974036057	-0.618130151 Hartree
2	BD(1)C1-C6	539, 540	1.952915953	-0.598021318 Hartree
3	BD(1)C1-C16	541, 542	1.967681225	-0.588461588 Hartree
4	BD(1)C1-H23	543, 544	1.978975803	-0.514146074 Hartree
5	BD(1)C2-C3	545, 546	1.983819826	-0.735452183 Hartree
6	BD(2)C2-C3	547, 548	1.955069750	-0.276621054 Hartree
7	BD(1)C2-H22	549, 550	1.983297688	-0.534087954 Hartree
8	BD(1)C3-C4	551, 552	1.974036057	-0.618130150 Hartree
9	BD(1)C3-H21	553, 554	1.983297689	-0.534087954 Hartree
10	BD(1)C4-C5	555, 556	1.952915953	-0.598021318 Hartree
11	BD(1)C4-H14	557, 558	1.978975803	-0.514146074 Hartree
12	BD(1)C4-C15	559, 560	1.967681225	-0.588461588 Hartree
13	BD(1)C5-C6	561, 562	1.970126366	-0.619381122 Hartree
14	BD(1)C5-C9	563, 564	1.982132869	-0.662257916 Hartree
15	BD(1)C5-H13	565, 566	1.962624129	-0.527223406 Hartree
16	BD(1)C6-C7	567, 568	1.982132868	-0.662257916 Hartree
17	BD(1)C6-H12	569, 570	1.962624129	-0.527223406 Hartree
18	BD(1)C7-O8	571, 572	1.988676314	-0.893331105 Hartree
19	BD(1)C7-O11	573, 574	1.996529964	-1.125010281 Hartree
20	BD(2)C7-O11	575, 576	1.991851856	-0.399962749 Hartree
21	BD(1)O8-C9	577, 578	1.988676314	-0.893331105 Hartree
22	BD(1)C9-O10	579, 580	1.996529964	-1.125010281 Hartree
23	BD(2)C9-O10	581, 582	1.991851856	-0.399962749 Hartree
24	BD(1)C15-C16	583, 584	1.986104103	-0.590275552 Hartree
25	BD(1)C15-H19	585, 586	1.982985372	-0.506359409 Hartree
26	BD(1)C15-H20	587, 588	1.983457298	-0.504686544 Hartree
27	BD(1)C16-H17	589, 590	1.982985372	-0.506359409 Hartree
28	BD(1)C16-H18	591, 592	1.983457298	-0.504686544 Hartree
29	CR(1)C1	593	1.999176971	-10.077347655 Hartree
30	CR(1)C2	594	1.999011762	-10.051365212 Hartree
31	CR(1)C3	595	1.999011762	-10.051365212 Hartree
32	CR(1)C4	596	1.999176971	-10.077347655 Hartree
33	CR(1)C5	597	1.999076539	-10.085408830 Hartree
34	CR(1)C6	598	1.999076539	-10.085408830 Hartree
35	CR(1)C7	599	1.999341416	-10.217562698 Hartree
36	CR(1)O8	600	1.999708347	-19.006117377 Hartree
37	CR(1)C9	601	1.999341416	-10.217562698 Hartree
38	CR(1)O10	602	1.999774400	-18.885645006 Hartree
39	CR(1)O11	603	1.999774400	-18.885645006 Hartree
40	CR(1)C15	604	1.999318171	-10.068849613 Hartree
41	CR(1)C16	605	1.999318171	-10.068849613 Hartree
42	LP(1)O8	606	1.963720654	-0.590876141 Hartree
43	LP(2)O8	607	1.715563395	-0.340028369 Hartree
44	LP(1)O10	608	1.976233376	-0.690710261 Hartree
45	LP(2)O10	609	1.828957599	-0.270284870 Hartree
46	LP(1)O11	610	1.976233376	-0.690710261 Hartree
47	LP(2)O11	611	1.828957599	-0.270284870 Hartree
48	RY*(1)C1	612	0.003775050	1.201563090 Hartree
49	RY*(2)C1	613	0.002755835	0.927055074 Hartree
50	RY*(3)C1	614	0.001437710	0.751312177 Hartree
51	RY*(4)C1	615	0.000636702	1.856252052 Hartree
52	RY*(5)C1	616	0.000596698	2.041060094 Hartree
53	RY*(6)C1	617	0.000357755	2.081902192 Hartree
54	RY*(7)C1	618	0.000157396	2.137115835 Hartree
55	RY*(8)C1	619	0.000101979	2.149355142 Hartree
56	RY*(9)C1	620	0.000015317	4.244884489 Hartree
57	RY*(10)C1	621	0.000022432	2.027041553 Hartree
58	RY*(1)C2	622	0.003647403	1.325775720 Hartree
59	RY*(2)C2	623	0.002627636	0.747627400 Hartree
60	RY*(3)C2	624	0.002140189	0.801277891 Hartree
61	RY*(4)C2	625	0.000766229	1.181746565 Hartree
62	RY*(5)C2	626	0.000101794	2.457435437 Hartree
63	RY*(6)C2	627	0.000064089	1.843126871 Hartree
64	RY*(7)C2	628	0.000019533	2.075578972 Hartree
65	RY*(8)C2	629	0.000026716	2.694361299 Hartree
66	RY*(9)C2	630	0.000013465	3.611441230 Hartree
67	RY*(10)C2	631	0.000017495	1.884275396 Hartree
68	RY*(1)C3	632	0.003647403	1.325775720 Hartree
69	RY*(2)C3	633	0.002627636	0.747627400 Hartree
70	RY*(3)C3	634	0.002140189	0.801277891 Hartree
71	RY*(4)C3	635	0.000766229	1.181746565 Hartree
72	RY*(5)C3	636	0.000101794	2.457435437 Hartree
73	RY*(6)C3	637	0.000064089	1.843126871 Hartree
74	RY*(7)C3	638	0.000019533	2.075578972 Hartree
75	RY*(8)C3	639	0.000026716	2.694361297 Hartree
76	RY*(9)C3	640	0.000013465	3.611441232 Hartree
77	RY*(10)C3	641	0.000017495	1.884275396 Hartree
78	RY*(1)C4	642	0.003775050	1.201563090 Hartree
79	RY*(2)C4	643	0.002755835	0.927055074 Hartree
80	RY*(3)C4	644	0.001437710	0.751312177 Hartree
81	RY*(4)C4	645	0.000636702	1.856252052 Hartree
82	RY*(5)C4	646	0.000596698	2.041060094 Hartree
83	RY*(6)C4	647	0.000357755	2.081902192 Hartree
84	RY*(7)C4	648	0.000157396	2.137115835 Hartree
85	RY*(8)C4	649	0.000101979	2.149355142 Hartree
86	RY*(9)C4	650	0.000015317	4.244884489 Hartree
87	RY*(10)C4	651	0.000022432	2.027041553 Hartree
88	RY*(1)C5	652	0.004259052	1.150793694 Hartree
89	RY*(2)C5	653	0.002820576	0.855696058 Hartree
90	RY*(3)C5	654	0.002033230	0.883287468 Hartree
91	RY*(4)C5	655	0.000955794	1.719764981 Hartree
92	RY*(5)C5	656	0.000385129	2.093757538 Hartree
93	RY*(6)C5	657	0.000276364	2.007513936 Hartree
94	RY*(7)C5	658	0.000215589	2.176301828 Hartree
95	RY*(8)C5	659	0.000105584	2.128755953 Hartree
96	RY*(9)C5	660	0.000084271	2.327318938 Hartree
97	RY*(10)C5	661	0.000028319	4.119922524 Hartree
98	RY*(1)C6	662	0.004259052	1.150793694 Hartree
99	RY*(2)C6	663	0.002820576	0.855696058 Hartree
100	RY*(3)C6	664	0.002033230	0.883287468 Hartree
101	RY*(4)C6	665	0.000955794	1.719764981 Hartree
102	RY*(5)C6	666	0.000385129	2.093757538 Hartree
103	RY*(6)C6	667	0.000276364	2.007513936 Hartree
104	RY*(7)C6	668	0.000215589	2.176301828 Hartree
105	RY*(8)C6	669	0.000105584	2.128755953 Hartree
106	RY*(9)C6	670	0.000084271	2.327318938 Hartree
107	RY*(10)C6	671	0.000028319	4.119922524 Hartree
108	RY*(1)C7	672	0.018464103	0.747170946 Hartree
109	RY*(2)C7	673	0.010356143	1.249276024 Hartree
110	RY*(3)C7	674	0.002623107	2.036727587 Hartree
111	RY*(4)C7	675	0.002520807	2.096772207 Hartree
112	RY*(5)C7	676	0.002319866	1.218620547 Hartree
113	RY*(6)C7	677	0.001726990	1.502294036 Hartree
114	RY*(7)C7	678	0.000560653	1.964525399 Hartree
115	RY*(8)C7	679	0.000174468	3.758618877 Hartree
116	RY*(9)C7	680	0.000069067	1.793595490 Hartree
117	RY*(10)C7	681	0.000022446	2.329008283 Hartree
118	RY*(1)O8	682	0.001883236	1.780980200 Hartree
119	RY*(2)O8	683	0.001364206	1.223880992 Hartree
120	RY*(3)O8	684	0.000813304	1.050150703 Hartree
121	RY*(4)O8	685	0.000523857	1.824693411 Hartree
122	RY*(5)O8	686	0.000191770	1.988765419 Hartree
123	RY*(6)O8	687	0.000090556	2.994151106 Hartree
124	RY*(7)O8	688	0.000098973	2.341376844 Hartree
125	RY*(8)O8	689	0.000034557	2.340474802 Hartree
126	RY*(9)O8	690	0.000012405	2.538333909 Hartree
127	RY*(10)O8	691	0.000018656	2.485472511 Hartree
128	RY*(1)C9	692	0.018464103	0.747170946 Hartree
129	RY*(2)C9	693	0.010356143	1.249276024 Hartree
130	RY*(3)C9	694	0.002623107	2.036727587 Hartree
131	RY*(4)C9	695	0.002520807	2.096772207 Hartree
132	RY*(5)C9	696	0.002319866	1.218620547 Hartree
133	RY*(6)C9	697	0.001726990	1.502294036 Hartree
134	RY*(7)C9	698	0.000560653	1.964525399 Hartree
135	RY*(8)C9	699	0.000174468	3.758618877 Hartree
136	RY*(9)C9	700	0.000069067	1.793595490 Hartree
137	RY*(10)C9	701	0.000022446	2.329008283 Hartree
138	RY*(1)O10	702	0.001736605	1.253652667 Hartree
139	RY*(2)O10	703	0.000820955	2.437996732 Hartree
140	RY*(3)O10	704	0.000526008	1.103084938 Hartree
141	RY*(4)O10	705	0.000194824	2.682827180 Hartree
142	RY*(5)O10	706	0.000090359	1.172924227 Hartree
143	RY*(6)O10	707	0.000042040	1.900570504 Hartree
144	RY*(7)O10	708	0.000002789	1.910634564 Hartree
145	RY*(8)O10	709	0.000008794	3.158029827 Hartree
146	RY*(9)O10	710	0.000009465	1.879698279 Hartree
147	RY*(10)O10	711	0.000010254	1.785507840 Hartree
148	RY*(1)O11	712	0.001736605	1.253652667 Hartree
149	RY*(2)O11	713	0.000820955	2.437996732 Hartree
150	RY*(3)O11	714	0.000526008	1.103084938 Hartree
151	RY*(4)O11	715	0.000194824	2.682827180 Hartree
152	RY*(5)O11	716	0.000090359	1.172924227 Hartree
153	RY*(6)O11	717	0.000042040	1.900570504 Hartree
154	RY*(7)O11	718	0.000002789	1.910634564 Hartree
155	RY*(8)O11	719	0.000008794	3.158029826 Hartree
156	RY*(9)O11	720	0.000009465	1.879698279 Hartree
157	RY*(10)O11	721	0.000010254	1.785507840 Hartree
158	RY*(1)H12	722	0.001427113	0.615314725 Hartree
159	RY*(1)H13	723	0.001427113	0.615314725 Hartree
160	RY*(1)H14	724	0.001729756	0.611304685 Hartree
161	RY*(1)C15	725	0.004134665	1.102320723 Hartree
162	RY*(2)C15	726	0.001826600	0.878316367 Hartree
163	RY*(3)C15	727	0.000948366	0.743878437 Hartree
164	RY*(4)C15	728	0.000606654	1.625670791 Hartree
165	RY*(5)C15	729	0.000318009	1.892906102 Hartree
166	RY*(6)C15	730	0.000128476	2.124369852 Hartree
167	RY*(7)C15	731	0.000047794	1.943956014 Hartree
168	RY*(8)C15	732	0.000025271	2.283897119 Hartree
169	RY*(9)C15	733	0.000006382	3.821975421 Hartree
170	RY*(10)C15	734	0.000009547	2.109532205 Hartree
171	RY*(1)C16	735	0.004134665	1.102320723 Hartree
172	RY*(2)C16	736	0.001826600	0.878316367 Hartree
173	RY*(3)C16	737	0.000948366	0.743878437 Hartree
174	RY*(4)C16	738	0.000606654	1.625670791 Hartree
175	RY*(5)C16	739	0.000318009	1.892906102 Hartree
176	RY*(6)C16	740	0.000128476	2.124369852 Hartree
177	RY*(7)C16	741	0.000047794	1.943956014 Hartree
178	RY*(8)C16	742	0.000025271	2.283897120 Hartree
179	RY*(9)C16	743	0.000006382	3.821975421 Hartree
180	RY*(10)C16	744	0.000009547	2.109532205 Hartree
181	RY*(1)H17	745	0.001274676	0.642117476 Hartree
182	RY*(1)H18	746	0.001049108	0.627667502 Hartree
183	RY*(1)H19	747	0.001274676	0.642117476 Hartree
184	RY*(1)H20	748	0.001049108	0.627667502 Hartree
185	RY*(1)H21	749	0.000768627	0.550524820 Hartree
186	RY*(1)H22	750	0.000768627	0.550524820 Hartree
187	RY*(1)H23	751	0.001729756	0.611304685 Hartree
188	BD*(1)C1-C2		0.021114732	0.401016730 Hartree
189	BD*(1)C1-C6		0.030788909	0.330736068 Hartree
190	BD*(1)C1-C16		0.021856570	0.345726270 Hartree
191	BD*(1)C1-H23		0.013897264	0.467705577 Hartree
192	BD*(1)C2-C3		0.012486128	0.652245144 Hartree
193	BD*(2)C2-C3		0.052775500	0.041525624 Hartree
194	BD*(1)C2-H22		0.014664777	0.475876537 Hartree
195	BD*(1)C3-C4		0.021114732	0.401016730 Hartree
196	BD*(1)C3-H21		0.014664777	0.475876537 Hartree
197	BD*(1)C4-C5		0.030788909	0.330736068 Hartree
198	BD*(1)C4-H14		0.013897264	0.467705577 Hartree
199	BD*(1)C4-C15		0.021856570	0.345726270 Hartree
200	BD*(1)C5-C6		0.023144281	0.353717241 Hartree
201	BD*(1)C5-C9		0.075166778	0.359478451 Hartree
202	BD*(1)C5-H13		0.016411958	0.436339667 Hartree
203	BD*(1)C6-C7		0.075166778	0.359478451 Hartree
204	BD*(1)C6-H12		0.016411958	0.436339667 Hartree
205	BD*(1)C7-O8		0.124418300	0.303029483 Hartree
206	BD*(1)C7-O11		0.015139565	0.616073979 Hartree
207	BD*(2)C7-O11		0.173361159	0.000956663 Hartree
208	BD*(1)O8-C9		0.124418300	0.303029483 Hartree
209	BD*(1)C9-O10		0.015139565	0.616073979 Hartree
210	BD*(2)C9-O10		0.173361159	0.000956663 Hartree
211	BD*(1)C15-C16		0.012458847	0.351606209 Hartree
212	BD*(1)C15-H19		0.010988293	0.442644664 Hartree
213	BD*(1)C15-H20		0.009106450	0.453908095 Hartree
214	BD*(1)C16-H17		0.010988293	0.442644664 Hartree
215	BD*(1)C16-H18		0.009106450	0.453908095 Hartree

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I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING

WebMO Job Summary

610644: C10H10O3, 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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