WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₈H₈O₃
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-535.324581877 Hartree
Dipole Moment	5.6656 Debye
Server	batch (203322)
CPU time	77 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.8125372	0.06045973311
b	0.9264164	0.03090192482
c	0.7434831	0.02479992675

Partial Charges

Atom	Symbol	Charge
1	C	-0.227947
2	O	-0.428781
3	C	0.550322
4	C	0.001480
5	C	0.320368
6	C	-0.188788
7	C	-0.128806
8	C	-0.135278
9	C	-0.161753
10	H	0.158328
11	H	0.137607
12	H	0.139963
13	H	0.125189
14	O	-0.639509
15	H	0.414263
16	O	-0.440462
17	H	0.157336
18	H	0.171526
19	H	0.174941

Molecular Orbitals

Display Range		- / 181
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.19861 Hartree
2	-	2	-19.18146 Hartree
3	-	2	-19.12294 Hartree
4	-	2	-10.31141 Hartree
5	-	2	-10.27033 Hartree
6	-	2	-10.23803 Hartree
7	-	2	-10.20958 Hartree
8	-	2	-10.20834 Hartree
9	-	2	-10.20612 Hartree
10	-	2	-10.20554 Hartree
11	-	2	-10.19691 Hartree
12	-	2	-1.08872 Hartree
13	-	2	-1.07751 Hartree
14	-	2	-1.00614 Hartree
15	-	2	-0.86516 Hartree
16	-	2	-0.77303 Hartree
17	-	2	-0.75279 Hartree
18	-	2	-0.72034 Hartree
19	-	2	-0.64475 Hartree
20	-	2	-0.63666 Hartree
21	-	2	-0.57076 Hartree
22	-	2	-0.55633 Hartree
23	-	2	-0.52878 Hartree
24	-	2	-0.49165 Hartree
25	-	2	-0.47466 Hartree
26	-	2	-0.46632 Hartree
27	-	2	-0.45991 Hartree
28	-	2	-0.44451 Hartree
29	-	2	-0.42544 Hartree
30	-	2	-0.41355 Hartree
31	-	2	-0.40800 Hartree
32	-	2	-0.38521 Hartree
33	-	2	-0.37385 Hartree
34	-	2	-0.36447 Hartree
35	-	2	-0.35050 Hartree
36	-	2	-0.33423 Hartree
37	-	2	-0.28636 Hartree
38	-	2	-0.27718 Hartree
39	-	2	-0.25228 Hartree
40	-	2	-0.23647 Hartree
41	-	0	-0.03059 Hartree
42	-	0	-0.00436 Hartree
43	-	0	0.03127 Hartree
44	-	0	0.05268 Hartree
45	-	0	0.08517 Hartree
46	-	0	0.11893 Hartree
47	-	0	0.13063 Hartree
48	-	0	0.14109 Hartree
49	-	0	0.14994 Hartree
50	-	0	0.15688 Hartree
51	-	0	0.16430 Hartree
52	-	0	0.17727 Hartree
53	-	0	0.18411 Hartree
54	-	0	0.22003 Hartree
55	-	0	0.24096 Hartree
56	-	0	0.29958 Hartree
57	-	0	0.31314 Hartree
58	-	0	0.32015 Hartree
59	-	0	0.32942 Hartree
60	-	0	0.38737 Hartree
61	-	0	0.40224 Hartree
62	-	0	0.45852 Hartree
63	-	0	0.48831 Hartree
64	-	0	0.49763 Hartree
65	-	0	0.51191 Hartree
66	-	0	0.52641 Hartree
67	-	0	0.53839 Hartree
68	-	0	0.55559 Hartree
69	-	0	0.56015 Hartree
70	-	0	0.58388 Hartree
71	-	0	0.58774 Hartree
72	-	0	0.59322 Hartree
73	-	0	0.59965 Hartree
74	-	0	0.60541 Hartree
75	-	0	0.61598 Hartree
76	-	0	0.63085 Hartree
77	-	0	0.64791 Hartree
78	-	0	0.67233 Hartree
79	-	0	0.70304 Hartree
80	-	0	0.71130 Hartree
81	-	0	0.74451 Hartree
82	-	0	0.77464 Hartree
83	-	0	0.79334 Hartree
84	-	0	0.81751 Hartree
85	-	0	0.82253 Hartree
86	-	0	0.83788 Hartree
87	-	0	0.84513 Hartree
88	-	0	0.85917 Hartree
89	-	0	0.87357 Hartree
90	-	0	0.89004 Hartree
91	-	0	0.89800 Hartree
92	-	0	0.90785 Hartree
93	-	0	0.94533 Hartree
94	-	0	0.95464 Hartree
95	-	0	0.97154 Hartree
96	-	0	1.01260 Hartree
97	-	0	1.01945 Hartree
98	-	0	1.02674 Hartree
99	-	0	1.05062 Hartree
100	-	0	1.07200 Hartree
101	-	0	1.08841 Hartree
102	-	0	1.09916 Hartree
103	-	0	1.11311 Hartree
104	-	0	1.12648 Hartree
105	-	0	1.15474 Hartree
106	-	0	1.20225 Hartree
107	-	0	1.22290 Hartree
108	-	0	1.27080 Hartree
109	-	0	1.28736 Hartree
110	-	0	1.34649 Hartree
111	-	0	1.35898 Hartree
112	-	0	1.39680 Hartree
113	-	0	1.41232 Hartree
114	-	0	1.42313 Hartree
115	-	0	1.45062 Hartree
116	-	0	1.46679 Hartree
117	-	0	1.47847 Hartree
118	-	0	1.48941 Hartree
119	-	0	1.52968 Hartree
120	-	0	1.61413 Hartree
121	-	0	1.64869 Hartree
122	-	0	1.71645 Hartree
123	-	0	1.73677 Hartree
124	-	0	1.74877 Hartree
125	-	0	1.75455 Hartree
126	-	0	1.78133 Hartree
127	-	0	1.78682 Hartree
128	-	0	1.85090 Hartree
129	-	0	1.86454 Hartree
130	-	0	1.87778 Hartree
131	-	0	1.89207 Hartree
132	-	0	1.91900 Hartree
133	-	0	1.93343 Hartree
134	-	0	1.95402 Hartree
135	-	0	1.98580 Hartree
136	-	0	2.02377 Hartree
137	-	0	2.03820 Hartree
138	-	0	2.05527 Hartree
139	-	0	2.07619 Hartree
140	-	0	2.10284 Hartree
141	-	0	2.12139 Hartree
142	-	0	2.14239 Hartree
143	-	0	2.16208 Hartree
144	-	0	2.22652 Hartree
145	-	0	2.25981 Hartree
146	-	0	2.27586 Hartree
147	-	0	2.28245 Hartree
148	-	0	2.29908 Hartree
149	-	0	2.30137 Hartree
150	-	0	2.33640 Hartree
151	-	0	2.42917 Hartree
152	-	0	2.45135 Hartree
153	-	0	2.47270 Hartree
154	-	0	2.54826 Hartree
155	-	0	2.56848 Hartree
156	-	0	2.61403 Hartree
157	-	0	2.64430 Hartree
158	-	0	2.66219 Hartree
159	-	0	2.67405 Hartree
160	-	0	2.71266 Hartree
161	-	0	2.73025 Hartree
162	-	0	2.77103 Hartree
163	-	0	2.80099 Hartree
164	-	0	2.81649 Hartree
165	-	0	2.89278 Hartree
166	-	0	2.95487 Hartree
167	-	0	3.02398 Hartree
168	-	0	3.14927 Hartree
169	-	0	3.18237 Hartree
170	-	0	3.41390 Hartree
171	-	0	3.91960 Hartree
172	-	0	4.01484 Hartree
173	-	0	4.07818 Hartree
174	-	0	4.11581 Hartree
175	-	0	4.17398 Hartree
176	-	0	4.20603 Hartree
177	-	0	4.27582 Hartree
178	-	0	4.37965 Hartree
179	-	0	4.40457 Hartree
180	-	0	4.54298 Hartree
181	-	0	4.77169 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.32441
2	O	-0.53360
3	C	0.82743
4	C	-0.22062
5	C	0.34184
6	C	-0.31041
7	C	-0.20586
8	C	-0.26019
9	C	-0.18080
10	H	0.25363
11	H	0.24293
12	H	0.24165
13	H	0.23240
14	O	-0.68935
15	H	0.49268
16	O	-0.56192
17	H	0.20823
18	H	0.22699
19	H	0.21938

Natural Atomic Orbitals

Display Range		- / 181
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999401953	-10.128417071 Hartree
2	C1 Val(2S)	1.105565065	-0.280451938 Hartree
3	C1 Ryd(3S)	0.001408134	1.128462522 Hartree
4	C1 Ryd(4S)	0.000025265	4.196443277 Hartree
5	C1 Val(2p)	1.225506092	-0.099445075 Hartree
6	C1 Ryd(3p)	0.002258128	0.691026001 Hartree
7	C1 Val(2p)	1.053476980	-0.088039175 Hartree
8	C1 Ryd(3p)	0.000944976	0.575686688 Hartree
9	C1 Val(2p)	0.927740389	-0.081410262 Hartree
10	C1 Ryd(3p)	0.001703585	0.593278185 Hartree
11	C1 Ryd(3d)	0.000828237	1.974930399 Hartree
12	C1 Ryd(3d)	0.001438104	2.151933742 Hartree
13	C1 Ryd(3d)	0.001679323	2.150646719 Hartree
14	C1 Ryd(3d)	0.001177058	2.085416183 Hartree
15	C1 Ryd(3d)	0.001252052	1.898044687 Hartree
16	O2 Cor(1S)	1.999733144	-18.981361884 Hartree
17	O2 Val(2S)	1.613199862	-0.868459356 Hartree
18	O2 Ryd(3S)	0.001666528	1.676237497 Hartree
19	O2 Ryd(4S)	0.000080237	3.871062190 Hartree
20	O2 Val(2p)	1.725984449	-0.324841184 Hartree
21	O2 Ryd(3p)	0.001975235	1.146811523 Hartree
22	O2 Val(2p)	1.620959453	-0.303471993 Hartree
23	O2 Ryd(3p)	0.001608396	1.268275965 Hartree
24	O2 Val(2p)	1.561568272	-0.302533425 Hartree
25	O2 Ryd(3p)	0.001208532	1.290438197 Hartree
26	O2 Ryd(3d)	0.001568460	2.263565764 Hartree
27	O2 Ryd(3d)	0.001643094	2.225082662 Hartree
28	O2 Ryd(3d)	0.000541112	2.426221932 Hartree
29	O2 Ryd(3d)	0.001282129	2.143418213 Hartree
30	O2 Ryd(3d)	0.000585152	2.095237650 Hartree
31	C3 Cor(1S)	1.999318277	-10.193766711 Hartree
32	C3 Val(2S)	0.767041257	-0.139660856 Hartree
33	C3 Ryd(3S)	0.005852980	1.447796443 Hartree
34	C3 Ryd(4S)	0.000435664	3.240719842 Hartree
35	C3 Val(2p)	0.852245035	-0.008213875 Hartree
36	C3 Ryd(3p)	0.009690487	0.740767356 Hartree
37	C3 Val(2p)	0.747863013	-0.031355084 Hartree
38	C3 Ryd(3p)	0.011527139	0.740511885 Hartree
39	C3 Val(2p)	0.761793225	-0.057401513 Hartree
40	C3 Ryd(3p)	0.006771721	0.655306293 Hartree
41	C3 Ryd(3d)	0.002618649	2.399135220 Hartree
42	C3 Ryd(3d)	0.002253781	2.228085048 Hartree
43	C3 Ryd(3d)	0.001007179	2.523322221 Hartree
44	C3 Ryd(3d)	0.002052675	2.457979517 Hartree
45	C3 Ryd(3d)	0.002100204	2.283956273 Hartree
46	C4 Cor(1S)	1.998809894	-10.061279016 Hartree
47	C4 Val(2S)	0.914405266	-0.167666908 Hartree
48	C4 Ryd(3S)	0.001289784	1.096831637 Hartree
49	C4 Ryd(4S)	0.000061833	4.247826867 Hartree
50	C4 Val(2p)	1.113130619	-0.087636642 Hartree
51	C4 Ryd(3p)	0.005589969	1.271699328 Hartree
52	C4 Val(2p)	1.094279272	-0.073129237 Hartree
53	C4 Ryd(3p)	0.003989314	1.011654176 Hartree
54	C4 Val(2p)	1.084535331	-0.112710994 Hartree
55	C4 Ryd(3p)	0.001765468	0.753293204 Hartree
56	C4 Ryd(3d)	0.000609381	2.535611503 Hartree
57	C4 Ryd(3d)	0.000390441	2.107659380 Hartree
58	C4 Ryd(3d)	0.000503340	2.072857163 Hartree
59	C4 Ryd(3d)	0.000823081	2.402489586 Hartree
60	C4 Ryd(3d)	0.000435658	2.247992194 Hartree
61	C5 Cor(1S)	1.998726597	-10.132459022 Hartree
62	C5 Val(2S)	0.828105934	-0.152417844 Hartree
63	C5 Ryd(3S)	0.001661294	1.185693368 Hartree
64	C5 Ryd(4S)	0.000111886	3.933589960 Hartree
65	C5 Val(2p)	0.970498781	-0.055614283 Hartree
66	C5 Ryd(3p)	0.007455898	0.963418054 Hartree
67	C5 Val(2p)	0.889461051	-0.060566502 Hartree
68	C5 Ryd(3p)	0.003980131	0.872250722 Hartree
69	C5 Val(2p)	0.950418321	-0.118231461 Hartree
70	C5 Ryd(3p)	0.001359609	0.679084601 Hartree
71	C5 Ryd(3d)	0.001729484	2.382293892 Hartree
72	C5 Ryd(3d)	0.001233388	2.008142514 Hartree
73	C5 Ryd(3d)	0.001318300	2.075127152 Hartree
74	C5 Ryd(3d)	0.001192255	2.418165536 Hartree
75	C5 Ryd(3d)	0.000902173	2.232137201 Hartree
76	C6 Cor(1S)	1.999010023	-10.059045734 Hartree
77	C6 Val(2S)	0.960616030	-0.187712720 Hartree
78	C6 Ryd(3S)	0.000698621	1.168731011 Hartree
79	C6 Ryd(4S)	0.000062684	4.029677717 Hartree
80	C6 Val(2p)	1.079958001	-0.064380091 Hartree
81	C6 Ryd(3p)	0.004108445	0.773360421 Hartree
82	C6 Val(2p)	1.178361964	-0.079472611 Hartree
83	C6 Ryd(3p)	0.004405825	1.044262303 Hartree
84	C6 Val(2p)	1.079288418	-0.118461073 Hartree
85	C6 Ryd(3p)	0.001219358	0.636707249 Hartree
86	C6 Ryd(3d)	0.000563998	2.341995648 Hartree
87	C6 Ryd(3d)	0.000476627	2.014592611 Hartree
88	C6 Ryd(3d)	0.000413568	1.941521903 Hartree
89	C6 Ryd(3d)	0.000766101	2.331116110 Hartree
90	C6 Ryd(3d)	0.000459315	2.186083853 Hartree
91	C7 Cor(1S)	1.999106222	-10.061143656 Hartree
92	C7 Val(2S)	0.961516604	-0.181695054 Hartree
93	C7 Ryd(3S)	0.000586564	1.237752990 Hartree
94	C7 Ryd(4S)	0.000040019	3.949397372 Hartree
95	C7 Val(2p)	1.188790885	-0.067601392 Hartree
96	C7 Ryd(3p)	0.005104335	1.097369911 Hartree
97	C7 Val(2p)	1.058893134	-0.050947782 Hartree
98	C7 Ryd(3p)	0.004313347	0.691642070 Hartree
99	C7 Val(2p)	0.983683758	-0.107122904 Hartree
100	C7 Ryd(3p)	0.000938690	0.624390441 Hartree
101	C7 Ryd(3d)	0.000638852	2.327977936 Hartree
102	C7 Ryd(3d)	0.000371863	1.873817337 Hartree
103	C7 Ryd(3d)	0.000564674	2.057862254 Hartree
104	C7 Ryd(3d)	0.000815215	2.309693935 Hartree
105	C7 Ryd(3d)	0.000492936	2.163402521 Hartree
106	C8 Cor(1S)	1.999086788	-10.050072619 Hartree
107	C8 Val(2S)	0.958854841	-0.174041165 Hartree
108	C8 Ryd(3S)	0.000553619	1.278027810 Hartree
109	C8 Ryd(4S)	0.000029719	3.933172786 Hartree
110	C8 Val(2p)	1.105844494	-0.049646322 Hartree
111	C8 Ryd(3p)	0.004656317	0.828545133 Hartree
112	C8 Val(2p)	1.136425564	-0.057478922 Hartree
113	C8 Ryd(3p)	0.004613835	0.934297915 Hartree
114	C8 Val(2p)	1.046201179	-0.105078265 Hartree
115	C8 Ryd(3p)	0.001201777	0.662580198 Hartree
116	C8 Ryd(3d)	0.000759768	2.335262145 Hartree
117	C8 Ryd(3d)	0.000480673	1.964519145 Hartree
118	C8 Ryd(3d)	0.000464374	1.961899272 Hartree
119	C8 Ryd(3d)	0.000632992	2.347415451 Hartree
120	C8 Ryd(3d)	0.000388188	2.175036112 Hartree
121	C9 Cor(1S)	1.999060481	-10.056255693 Hartree
122	C9 Val(2S)	0.954889606	-0.170737547 Hartree
123	C9 Ryd(3S)	0.000679853	1.232129918 Hartree
124	C9 Ryd(4S)	0.000041166	3.988843250 Hartree
125	C9 Val(2p)	1.078078889	-0.048096501 Hartree
126	C9 Ryd(3p)	0.004136139	0.829505368 Hartree
127	C9 Val(2p)	1.164034989	-0.063604768 Hartree
128	C9 Ryd(3p)	0.005104382	1.045373882 Hartree
129	C9 Val(2p)	0.970910016	-0.104189489 Hartree
130	C9 Ryd(3p)	0.001018456	0.638305869 Hartree
131	C9 Ryd(3d)	0.000790835	2.338937991 Hartree
132	C9 Ryd(3d)	0.000551840	2.004019222 Hartree
133	C9 Ryd(3d)	0.000411006	1.952625932 Hartree
134	C9 Ryd(3d)	0.000628394	2.377845781 Hartree
135	C9 Ryd(3d)	0.000463820	2.204298933 Hartree
136	H10 Val(1S)	0.745223127	0.098936245 Hartree
137	H10 Ryd(2S)	0.001146437	0.580597026 Hartree
138	H11 Val(1S)	0.756303689	0.091932884 Hartree
139	H11 Ryd(2S)	0.000761703	0.558943308 Hartree
140	H12 Val(1S)	0.757550324	0.084905456 Hartree
141	H12 Ryd(2S)	0.000803083	0.554299944 Hartree
142	H13 Val(1S)	0.766520001	0.061007777 Hartree
143	H13 Ryd(2S)	0.001082769	0.567557806 Hartree
144	O14 Cor(1S)	1.999770971	-18.999807154 Hartree
145	O14 Val(2S)	1.659948245	-0.913230741 Hartree
146	O14 Ryd(3S)	0.000473745	2.028799036 Hartree
147	O14 Ryd(4S)	0.000056769	3.539786447 Hartree
148	O14 Val(2p)	1.723701977	-0.344558897 Hartree
149	O14 Ryd(3p)	0.001345962	1.173289757 Hartree
150	O14 Val(2p)	1.477513784	-0.318252709 Hartree
151	O14 Ryd(3p)	0.001710537	1.202430752 Hartree
152	O14 Val(2p)	1.817198226	-0.329821170 Hartree
153	O14 Ryd(3p)	0.001423201	0.991998814 Hartree
154	O14 Ryd(3d)	0.001663522	2.538356966 Hartree
155	O14 Ryd(3d)	0.002039118	1.948672138 Hartree
156	O14 Ryd(3d)	0.000273222	2.048118089 Hartree
157	O14 Ryd(3d)	0.001346669	2.098529873 Hartree
158	O14 Ryd(3d)	0.000886108	2.130737100 Hartree
159	H15 Val(1S)	0.505942348	0.109696677 Hartree
160	H15 Ryd(2S)	0.001378794	0.594570519 Hartree
161	O16 Cor(1S)	1.999790118	-18.856294349 Hartree
162	O16 Val(2S)	1.701555905	-0.873945123 Hartree
163	O16 Ryd(3S)	0.000964695	1.888374008 Hartree
164	O16 Ryd(4S)	0.000065941	3.591142411 Hartree
165	O16 Val(2p)	1.818520138	-0.238988311 Hartree
166	O16 Ryd(3p)	0.001673860	1.185322877 Hartree
167	O16 Val(2p)	1.521089683	-0.262487105 Hartree
168	O16 Ryd(3p)	0.000539680	1.209027916 Hartree
169	O16 Val(2p)	1.501002447	-0.249984939 Hartree
170	O16 Ryd(3p)	0.000689896	1.152840955 Hartree
171	O16 Ryd(3d)	0.002989215	2.003970133 Hartree
172	O16 Ryd(3d)	0.002238899	1.941765267 Hartree
173	O16 Ryd(3d)	0.004180404	2.324718261 Hartree
174	O16 Ryd(3d)	0.003239800	2.025481757 Hartree
175	O16 Ryd(3d)	0.003382069	1.909544248 Hartree
176	H17 Val(1S)	0.790444917	0.056956397 Hartree
177	H17 Ryd(2S)	0.001327740	0.658266938 Hartree
178	H18 Val(1S)	0.772311589	0.077026921 Hartree
179	H18 Ryd(2S)	0.000696266	0.603264479 Hartree
180	H19 Val(1S)	0.778732278	0.075681881 Hartree
181	H19 Ryd(2S)	0.001885624	0.690101502 Hartree

Natural Hybrid Orbitals

Display Range		- / 181
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(O2) 1s(20.22%)p3.93(79.52%)d0.01(0.26%)	0.636494935	-0.072177411 Hartree
2	BD(1)O2(C1) 2s(29.14%)p2.43(70.80%)d0.00(0.06%)	1.368706705	-0.463663023 Hartree
3	BD(1)C1(H17) 1s(26.43%)p2.78(73.50%)d0.00(0.07%)	1.220259640	-0.152384178 Hartree
4	BD(1)H17(C1) 17s(100.00%)	0.790437769	0.058675824 Hartree
5	BD(1)C1(H18) 1s(26.09%)p2.83(73.84%)d0.00(0.07%)	1.226945974	-0.144290194 Hartree
6	BD(1)H18(C1) 18s(100.00%)	0.772310550	0.077697856 Hartree
7	BD(1)C1(H19) 1s(27.36%)p2.65(72.57%)d0.00(0.07%)	1.235952016	-0.149629228 Hartree
8	BD(1)H19(C1) 19s(100.00%)	0.778715081	0.078416165 Hartree
9	BD(1)O2(C3) 2s(33.22%)p2.01(66.72%)d0.00(0.06%)	1.405787498	-0.491601180 Hartree
10	BD(1)C3(O2) 3s(27.85%)p2.58(71.89%)d0.01(0.26%)	0.692819950	-0.032918854 Hartree
11	BD(1)C3(C4) 3s(38.56%)p1.59(61.38%)d0.00(0.06%)	0.965355769	-0.101480005 Hartree
12	BD(1)C4(C3) 4s(29.96%)p2.34(70.00%)d0.00(0.04%)	1.089501445	-0.147568899 Hartree
13	BD(1)C3(O16) 3s(30.54%)p2.27(69.34%)d0.00(0.11%)	0.702162251	0.035770566 Hartree
14	BD(1)O16(C3) 16s(38.46%)p1.59(61.16%)d0.01(0.37%)	1.327812708	-0.467958155 Hartree
15	BD(2)C3(O16) 3s(2.91%)p33.29(96.92%)d0.06(0.17%)	0.775958565	-0.100157810 Hartree
16	BD(2)O16(C3) 16s(3.34%)p28.87(96.32%)d0.10(0.34%)	1.412648729	-0.247799769 Hartree
17	BD(1)C4(C5) 4s(34.71%)p1.88(65.25%)d0.00(0.04%)	1.013837475	-0.090704219 Hartree
18	BD(1)C5(C4) 5s(37.00%)p1.70(62.96%)d0.00(0.04%)	0.987555844	-0.076462570 Hartree
19	BD(2)C4(C5) 4s(0.01%)p99.99(99.96%)d2.05(0.02%)	1.083338465	-0.115909412 Hartree
20	BD(2)C5(C4) 5s(0.03%)p99.99(99.93%)d1.28(0.04%)	0.971166835	-0.126772642 Hartree
21	BD(1)C4(C9) 4s(35.31%)p1.83(64.66%)d0.00(0.03%)	1.022267133	-0.076895809 Hartree
22	BD(1)C9(C4) 9s(34.44%)p1.90(65.52%)d0.00(0.04%)	0.964265155	-0.053123075 Hartree
23	BD(1)C5(C6) 5s(38.48%)p1.60(61.49%)d0.00(0.04%)	1.010612260	-0.088701664 Hartree
24	BD(1)C6(C5) 6s(34.29%)p1.91(65.66%)d0.00(0.05%)	0.994828208	-0.079091403 Hartree
25	BD(1)C5(O14) 5s(24.33%)p3.10(75.46%)d0.01(0.21%)	0.673510956	-0.081468425 Hartree
26	BD(1)O14(C5) 14s(34.52%)p1.89(65.40%)d0.00(0.07%)	1.345333448	-0.500724308 Hartree
27	BD(1)C6(C7) 6s(36.32%)p1.75(63.65%)d0.00(0.04%)	1.008326392	-0.071027558 Hartree
28	BD(1)C7(C6) 7s(34.85%)p1.87(65.11%)d0.00(0.04%)	0.983842537	-0.061188087 Hartree
29	BD(2)C6(C7) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.074665753	-0.124311328 Hartree
30	BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.974060317	-0.113512263 Hartree
31	BD(1)C6(H13) 6s(29.34%)p2.41(70.61%)d0.00(0.05%)	1.224614911	-0.158057310 Hartree
32	BD(1)H13(C6) 13s(100.00%)	0.766518151	0.061841311 Hartree
33	BD(1)C7(C8) 7s(35.52%)p1.81(64.44%)d0.00(0.04%)	1.003063703	-0.064601521 Hartree
34	BD(1)C8(C7) 8s(34.83%)p1.87(65.13%)d0.00(0.04%)	0.992887504	-0.058881992 Hartree
35	BD(1)C7(H12) 7s(29.59%)p2.38(70.36%)d0.00(0.05%)	1.236475132	-0.149778676 Hartree
36	BD(1)H12(C7) 12s(100.00%)	0.757548952	0.085630134 Hartree
37	BD(1)C8(C9) 8s(35.00%)p1.86(64.96%)d0.00(0.04%)	0.991689063	-0.054773057 Hartree
38	BD(1)C9(C8) 9s(35.88%)p1.79(64.08%)d0.00(0.04%)	1.002832797	-0.061110694 Hartree
39	BD(2)C8(C9) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.030203960	-0.110251863 Hartree
40	BD(2)C9(C8) 9s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.957189992	-0.108931943 Hartree
41	BD(1)C8(H11) 8s(30.13%)p2.32(69.82%)d0.00(0.05%)	1.237331703	-0.144193182 Hartree
42	BD(1)H11(C8) 11s(100.00%)	0.756302436	0.092625317 Hartree
43	BD(1)C9(H10) 9s(29.64%)p2.37(70.31%)d0.00(0.05%)	1.247485306	-0.145873200 Hartree
44	BD(1)H10(C9) 10s(100.00%)	0.745220030	0.100035115 Hartree
45	BD(1)O14(H15) 14s(20.85%)p3.79(79.05%)d0.00(0.10%)	1.491257426	-0.463571105 Hartree
46	BD(1)H15(O14) 15s(100.00%)	0.505930669	0.112851950 Hartree
47	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999397647	-10.128268973 Hartree
48	CR(1)O2 s(100.00%)p0.00(0.00%)	1.999733218	-18.982046519 Hartree
49	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999322205	-10.193937551 Hartree
50	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998807756	-10.061937079 Hartree
51	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998730615	-10.132815359 Hartree
52	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999012093	-10.059560054 Hartree
53	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999109829	-10.061442895 Hartree
54	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999090437	-10.050433038 Hartree
55	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999064669	-10.056474994 Hartree
56	CR(1)O14 s(100.00%)p0.00(0.00%)	1.999771647	-19.000169903 Hartree
57	CR(1)O16 s(100.00%)p0.00(0.00%)	1.999788244	-18.857610132 Hartree
58	LP(1)O2 s(37.31%)p1.68(62.62%)d0.00(0.06%)	1.957672939	-0.531668153 Hartree
59	LP(2)O2 s(0.30%)p99.99(99.59%)d0.35(0.11%)	1.795069727	-0.308636314 Hartree
60	LP(1)O14 s(44.52%)p1.24(55.42%)d0.00(0.06%)	1.977550709	-0.608282142 Hartree
61	LP(2)O14 s(0.07%)p99.99(99.81%)d1.54(0.11%)	1.872410175	-0.333135601 Hartree
62	LP(1)O16 s(58.17%)p0.72(41.79%)d0.00(0.05%)	1.978309304	-0.669501020 Hartree
63	LP(2)O16 s(0.00%)p1.00(99.73%)d0.00(0.26%)	1.839814695	-0.238366479 Hartree
64	RY*(1)C1 s(16.19%)p3.46(55.96%)d1.72(27.85%)	0.001887227	1.048381013 Hartree
65	RY*(2)C1 s(0.42%)p99.99(81.48%)d42.87(18.10%)	0.001376041	0.956675937 Hartree
66	RY*(3)C1 s(0.25%)p6.56(1.62%)d99.99(98.13%)	0.001324652	1.951456807 Hartree
67	RY*(4)C1 s(9.62%)p4.95(47.61%)d4.45(42.78%)	0.000459020	1.305505377 Hartree
68	RY*(5)C1 s(9.78%)p7.62(74.54%)d1.60(15.68%)	0.000172351	0.845077936 Hartree
69	RY*(6)C1 s(42.19%)p0.57(23.86%)d0.80(33.95%)	0.000103558	1.364656666 Hartree
70	RY*(7)C1 s(21.56%)p0.47(10.07%)d3.17(68.36%)	0.000013128	1.825791802 Hartree
71	RY*(8)C1 s(1.84%)p1.24(2.28%)d52.19(95.88%)	0.000009466	2.038148830 Hartree
72	RY*(9)C1 s(97.28%)p0.00(0.36%)d0.02(2.36%)	0.000001672	4.102607225 Hartree
73	RY*(10)C1 s(0.78%)p3.57(2.78%)d99.99(96.44%)	0.000008010	1.976553272 Hartree
74	RY*(1)O2 s(10.77%)p7.83(84.38%)d0.45(4.84%)	0.002267764	1.118664249 Hartree
75	RY*(2)O2 s(22.98%)p3.09(71.09%)d0.26(5.93%)	0.002025231	1.169613547 Hartree
76	RY*(3)O2 s(61.34%)p0.55(34.03%)d0.08(4.63%)	0.001528308	1.721801167 Hartree
77	RY*(4)O2 s(0.47%)p99.99(73.62%)d55.25(25.91%)	0.000485313	1.862961977 Hartree
78	RY*(5)O2 s(0.46%)p9.22(4.24%)d99.99(95.30%)	0.000189680	2.008826860 Hartree
79	RY*(6)O2 s(10.35%)p2.49(25.78%)d6.17(63.87%)	0.000044937	2.260312895 Hartree
80	RY*(7)O2 s(57.93%)p0.07(4.15%)d0.65(37.92%)	0.000049405	3.171333856 Hartree
81	RY*(8)O2 s(4.52%)p0.21(0.94%)d20.93(94.55%)	0.000011407	2.538603650 Hartree
82	RY*(9)O2 s(31.02%)p0.04(1.32%)d2.18(67.66%)	0.000015491	2.634942847 Hartree
83	RY*(10)O2 s(0.17%)p4.35(0.73%)d99.99(99.10%)	0.000016432	1.916237893 Hartree
84	RY*(1)C3 s(16.57%)p5.02(83.17%)d0.02(0.26%)	0.016347077	0.800818800 Hartree
85	RY*(2)C3 s(0.61%)p99.99(69.24%)d49.25(30.15%)	0.009273105	1.295376391 Hartree
86	RY*(3)C3 s(0.03%)p99.99(42.15%)d99.99(57.83%)	0.003393157	1.575023769 Hartree
87	RY*(4)C3 s(3.19%)p9.03(28.83%)d21.30(67.97%)	0.003015999	1.805054556 Hartree
88	RY*(5)C3 s(34.73%)p0.25(8.74%)d1.63(56.53%)	0.002031019	2.006784505 Hartree
89	RY*(6)C3 s(11.07%)p3.60(39.82%)d4.43(49.10%)	0.001954507	1.582495908 Hartree
90	RY*(7)C3 s(36.24%)p0.54(19.56%)d1.22(44.20%)	0.000515720	1.657381032 Hartree
91	RY*(8)C3 s(40.37%)p0.09(3.50%)d1.39(56.12%)	0.000263493	2.587555318 Hartree
92	RY*(9)C3 s(48.81%)p0.11(5.26%)d0.94(45.94%)	0.000143632	3.035183278 Hartree
93	RY*(10)C3 s(8.51%)p0.02(0.20%)d10.73(91.29%)	0.000014837	2.334232156 Hartree
94	RY*(1)C4 s(0.13%)p99.99(95.03%)d36.25(4.84%)	0.005560033	1.363458563 Hartree
95	RY*(2)C4 s(0.01%)p99.99(98.60%)d99.99(1.39%)	0.003647098	1.040329886 Hartree
96	RY*(3)C4 s(0.00%)p1.00(95.16%)d0.05(4.83%)	0.001514285	0.835588493 Hartree
97	RY*(4)C4 s(94.02%)p0.00(0.21%)d0.06(5.76%)	0.000909833	1.164278532 Hartree
98	RY*(5)C4 s(3.20%)p0.37(1.18%)d29.85(95.61%)	0.000576085	1.900604188 Hartree
99	RY*(6)C4 s(0.34%)p12.80(4.38%)d99.99(95.28%)	0.000278322	2.342075059 Hartree
100	RY*(7)C4 s(1.76%)p0.40(0.70%)d55.36(97.54%)	0.000207090	2.168435975 Hartree
101	RY*(8)C4 s(59.16%)p0.01(0.39%)d0.68(40.45%)	0.000067388	3.528061162 Hartree
102	RY*(9)C4 s(1.23%)p3.51(4.32%)d76.70(94.45%)	0.000076701	2.387307413 Hartree
103	RY*(10)C4 s(40.14%)p0.00(0.15%)d1.49(59.71%)	0.000029541	3.008368388 Hartree
104	RY*(1)C5 s(2.68%)p35.65(95.61%)d0.64(1.71%)	0.007238448	0.962530045 Hartree
105	RY*(2)C5 s(5.96%)p13.53(80.67%)d2.24(13.36%)	0.003420061	1.162261930 Hartree
106	RY*(3)C5 s(0.06%)p99.99(8.21%)d99.99(91.73%)	0.002259106	1.859750373 Hartree
107	RY*(4)C5 s(46.42%)p0.08(3.82%)d1.07(49.75%)	0.001521837	1.821395636 Hartree
108	RY*(5)C5 s(0.22%)p27.04(5.93%)d99.99(93.85%)	0.000871901	1.844139618 Hartree
109	RY*(6)C5 s(13.47%)p1.09(14.67%)d5.33(71.86%)	0.000580937	2.009401903 Hartree
110	RY*(7)C5 s(2.04%)p40.15(81.88%)d7.89(16.08%)	0.000427556	0.939005865 Hartree
111	RY*(8)C5 s(30.60%)p0.27(8.31%)d2.00(61.09%)	0.000168816	2.016672937 Hartree
112	RY*(9)C5 s(81.65%)p0.01(0.54%)d0.22(17.81%)	0.000076635	3.634270555 Hartree
113	RY*(10)C5 s(17.05%)p0.03(0.52%)d4.84(82.43%)	0.000013295	2.487405685 Hartree
114	RY*(1)C6 s(0.06%)p99.99(94.88%)d82.77(5.06%)	0.004202189	1.166428819 Hartree
115	RY*(2)C6 s(0.27%)p99.99(97.00%)d10.09(2.73%)	0.003030435	0.815637260 Hartree
116	RY*(3)C6 s(0.06%)p99.99(35.58%)d99.99(64.37%)	0.000604908	1.456933921 Hartree
117	RY*(4)C6 s(7.48%)p7.20(53.84%)d5.18(38.69%)	0.000513828	1.143463194 Hartree
118	RY*(5)C6 s(86.52%)p0.06(5.52%)d0.09(7.96%)	0.000411137	1.123637507 Hartree
119	RY*(6)C6 s(4.01%)p0.16(0.66%)d23.77(95.33%)	0.000085995	2.299739543 Hartree
120	RY*(7)C6 s(59.00%)p0.02(1.26%)d0.67(39.74%)	0.000048200	3.540600809 Hartree
121	RY*(8)C6 s(0.12%)p38.18(4.58%)d99.99(95.30%)	0.000022398	1.879365349 Hartree
122	RY*(9)C6 s(12.65%)p0.45(5.74%)d6.45(81.61%)	0.000027854	2.273832591 Hartree
123	RY*(10)C6 s(29.88%)p0.04(1.07%)d2.31(69.05%)	0.000014677	2.751385256 Hartree
124	RY*(1)C7 s(0.64%)p99.99(92.04%)d11.44(7.32%)	0.004801926	1.267692015 Hartree
125	RY*(2)C7 s(0.13%)p99.99(98.51%)d10.43(1.36%)	0.002906702	0.698624065 Hartree
126	RY*(3)C7 s(0.02%)p99.99(3.67%)d99.99(96.30%)	0.000783108	1.885413279 Hartree
127	RY*(4)C7 s(0.02%)p99.99(86.23%)d99.99(13.75%)	0.000391361	0.752504027 Hartree
128	RY*(5)C7 s(96.57%)p0.00(0.27%)d0.03(3.16%)	0.000245375	1.136092200 Hartree
129	RY*(6)C7 s(1.51%)p0.98(1.47%)d64.20(97.02%)	0.000096148	2.339092059 Hartree
130	RY*(7)C7 s(54.40%)p0.01(0.32%)d0.83(45.28%)	0.000046930	3.388584437 Hartree
131	RY*(8)C7 s(7.55%)p0.99(7.47%)d11.25(84.98%)	0.000018063	2.210602753 Hartree
132	RY*(9)C7 s(2.01%)p4.84(9.71%)d43.95(88.28%)	0.000004658	1.757044560 Hartree
133	RY*(10)C7 s(37.18%)p0.01(0.44%)d1.68(62.38%)	0.000011307	2.879670025 Hartree
134	RY*(1)C8 s(0.34%)p99.99(92.14%)d21.99(7.51%)	0.004662785	1.272971734 Hartree
135	RY*(2)C8 s(0.15%)p99.99(98.49%)d9.01(1.36%)	0.002820100	0.697948158 Hartree
136	RY*(3)C8 s(0.01%)p1.00(86.68%)d0.15(13.31%)	0.000592022	0.757933862 Hartree
137	RY*(4)C8 s(0.06%)p87.26(4.84%)d99.99(95.10%)	0.000538625	1.875902971 Hartree
138	RY*(5)C8 s(97.48%)p0.00(0.29%)d0.02(2.23%)	0.000205895	1.202295436 Hartree
139	RY*(6)C8 s(1.01%)p1.33(1.35%)d96.43(97.64%)	0.000101031	2.376515024 Hartree
140	RY*(7)C8 s(49.81%)p0.01(0.53%)d1.00(49.66%)	0.000045194	3.293066694 Hartree
141	RY*(8)C8 s(3.60%)p2.03(7.32%)d24.74(89.08%)	0.000004721	1.923157637 Hartree
142	RY*(9)C8 s(12.19%)p0.59(7.19%)d6.61(80.62%)	0.000012185	2.214013503 Hartree
143	RY*(10)C8 s(35.38%)p0.04(1.31%)d1.79(63.30%)	0.000008901	2.789166789 Hartree
144	RY*(1)C9 s(0.10%)p99.99(94.12%)d57.58(5.78%)	0.005121278	1.272661244 Hartree
145	RY*(2)C9 s(0.35%)p99.99(98.04%)d4.68(1.62%)	0.003034944	0.753225322 Hartree
146	RY*(3)C9 s(0.29%)p24.53(7.10%)d99.99(92.61%)	0.000774013	1.853937963 Hartree
147	RY*(4)C9 s(0.48%)p99.99(85.75%)d28.47(13.77%)	0.000497194	0.779934805 Hartree
148	RY*(5)C9 s(94.87%)p0.01(0.76%)d0.05(4.37%)	0.000326781	1.145930324 Hartree
149	RY*(6)C9 s(1.05%)p1.67(1.76%)d92.19(97.19%)	0.000100625	2.359837915 Hartree
150	RY*(7)C9 s(48.90%)p0.00(0.17%)d1.04(50.92%)	0.000047206	3.213177621 Hartree
151	RY*(8)C9 s(7.00%)p0.71(4.94%)d12.58(88.05%)	0.000035524	2.323468562 Hartree
152	RY*(9)C9 s(2.33%)p2.87(6.69%)d38.98(90.98%)	0.000014849	1.858182589 Hartree
153	RY*(10)C9 s(44.65%)p0.02(0.81%)d1.22(54.53%)	0.000009537	3.034159711 Hartree
154	RY*(1)H10 s(100.00%)	0.001149534	0.579498156 Hartree
155	RY*(1)H11 s(100.00%)	0.000762956	0.558250875 Hartree
156	RY*(1)H12 s(100.00%)	0.000804455	0.553575266 Hartree
157	RY*(1)H13 s(100.00%)	0.001084619	0.566724273 Hartree
158	RY*(1)O14 s(7.58%)p10.52(79.67%)d1.68(12.75%)	0.001408693	1.263296481 Hartree
159	RY*(2)O14 s(0.69%)p99.99(87.75%)d16.77(11.56%)	0.001249959	1.072238124 Hartree
160	RY*(3)O14 s(69.61%)p0.40(27.64%)d0.04(2.75%)	0.000154072	1.831985029 Hartree
161	RY*(4)O14 s(23.21%)p2.93(68.06%)d0.38(8.73%)	0.000077971	1.612461734 Hartree
162	RY*(5)O14 s(13.46%)p0.37(4.95%)d6.06(81.59%)	0.000053596	2.273765499 Hartree
163	RY*(6)O14 s(44.78%)p0.26(11.52%)d0.98(43.70%)	0.000034382	2.675504358 Hartree
164	RY*(7)O14 s(11.92%)p0.83(9.95%)d6.55(78.13%)	0.000011906	1.997411947 Hartree
165	RY*(8)O14 s(0.23%)p23.95(5.46%)d99.99(94.31%)	0.000016051	1.875546135 Hartree
166	RY*(9)O14 s(16.96%)p0.12(2.11%)d4.77(80.93%)	0.000014955	2.875085406 Hartree
167	RY*(10)O14 s(11.60%)p0.28(3.19%)d7.34(85.21%)	0.000007068	2.223636647 Hartree
168	RY*(1)H15 s(100.00%)	0.001390473	0.591415246 Hartree
169	RY*(1)O16 s(0.37%)p99.99(98.37%)d3.38(1.26%)	0.001739998	1.219880575 Hartree
170	RY*(2)O16 s(44.52%)p1.17(52.13%)d0.08(3.35%)	0.000777371	1.696433164 Hartree
171	RY*(3)O16 s(30.62%)p2.19(66.94%)d0.08(2.45%)	0.000651307	1.492062070 Hartree
172	RY*(4)O16 s(20.71%)p0.29(6.07%)d3.54(73.22%)	0.000208334	2.599367692 Hartree
173	RY*(5)O16 s(32.40%)p1.44(46.71%)d0.64(20.89%)	0.000090424	1.389129905 Hartree
174	RY*(6)O16 s(9.59%)p1.18(11.27%)d8.25(79.14%)	0.000047200	1.881916982 Hartree
175	RY*(7)O16 s(1.45%)p2.18(3.16%)d65.92(95.39%)	0.000014939	1.835665321 Hartree
176	RY*(8)O16 s(56.46%)p0.27(15.01%)d0.51(28.53%)	0.000005976	3.325501919 Hartree
177	RY*(9)O16 s(3.12%)p0.11(0.35%)d30.94(96.53%)	0.000006894	1.888125064 Hartree
178	RY*(10)O16 s(0.80%)p1.24(0.99%)d99.99(98.20%)	0.000006627	1.903640869 Hartree
179	RY*(1)H17 s(100.00%)	0.001334888	0.656547512 Hartree
180	RY*(1)H18 s(100.00%)	0.000697305	0.602593544 Hartree
181	RY*(1)H19 s(100.00%)	0.001902821	0.687367217 Hartree

Natural Bond Orbitals

Display Range		- / 181
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-O2	496, 497	1.990417418	-0.811509806 Hartree
2	BD(1)C1-H17	498, 499	1.996076900	-0.529737399 Hartree
3	BD(1)C1-H18	500, 501	1.991005608	-0.523412952 Hartree
4	BD(1)C1-H19	502, 503	1.994952821	-0.526351755 Hartree
5	BD(1)O2-C3	504, 505	1.993340017	-0.906475122 Hartree
6	BD(1)C3-C4	506, 507	1.979869574	-0.659999971 Hartree
7	BD(1)C3-O16	508, 509	1.994853327	-1.009853451 Hartree
8	BD(2)C3-O16	510, 511	1.986408536	-0.421613072 Hartree
9	BD(1)C4-C5	512, 513	1.968162042	-0.714282975 Hartree
10	BD(2)C4-C5	514, 515	1.634213354	-0.262623223 Hartree
11	BD(1)C4-C9	516, 517	1.967479622	-0.696755339 Hartree
12	BD(1)C5-C6	518, 519	1.980052571	-0.719878339 Hartree
13	BD(1)C5-O14	520, 521	1.994708302	-0.920008511 Hartree
14	BD(1)C6-C7	522, 523	1.976862290	-0.704163717 Hartree
15	BD(2)C6-C7	524, 525	1.696185106	-0.259875094 Hartree
16	BD(1)C6-H13	526, 527	1.978663067	-0.539555855 Hartree
17	BD(1)C7-C8	528, 529	1.980595315	-0.696725052 Hartree
18	BD(1)C7-H12	530, 531	1.982172714	-0.530727559 Hartree
19	BD(1)C8-C9	532, 533	1.979806198	-0.697517122 Hartree
20	BD(2)C8-C9	534, 535	1.663294491	-0.250996323 Hartree
21	BD(1)C8-H11	536, 537	1.981714361	-0.524487782 Hartree
22	BD(1)C9-H10	538, 539	1.980438669	-0.522502258 Hartree
23	BD(1)O14-H15	540, 541	1.988952512	-0.750022891 Hartree
24	CR(1)C1	542	1.999397647	-10.128268973 Hartree
25	CR(1)O2	543	1.999733218	-18.982046519 Hartree
26	CR(1)C3	544	1.999322205	-10.193937551 Hartree
27	CR(1)C4	545	1.998807756	-10.061937079 Hartree
28	CR(1)C5	546	1.998730615	-10.132815359 Hartree
29	CR(1)C6	547	1.999012093	-10.059560054 Hartree
30	CR(1)C7	548	1.999109829	-10.061442895 Hartree
31	CR(1)C8	549	1.999090437	-10.050433038 Hartree
32	CR(1)C9	550	1.999064669	-10.056474994 Hartree
33	CR(1)O14	551	1.999771647	-19.000169903 Hartree
34	CR(1)O16	552	1.999788244	-18.857610132 Hartree
35	LP(1)O2	553	1.957672938	-0.531668153 Hartree
36	LP(2)O2	554	1.795069727	-0.308636314 Hartree
37	LP(1)O14	555	1.977550709	-0.608282142 Hartree
38	LP(2)O14	556	1.872410175	-0.333135601 Hartree
39	LP(1)O16	557	1.978309304	-0.669501020 Hartree
40	LP(2)O16	558	1.839814695	-0.238366479 Hartree
41	RY*(1)C1	559	0.001887227	1.048381013 Hartree
42	RY*(2)C1	560	0.001376041	0.956675937 Hartree
43	RY*(3)C1	561	0.001324652	1.951456807 Hartree
44	RY*(4)C1	562	0.000459020	1.305505377 Hartree
45	RY*(5)C1	563	0.000172351	0.845077936 Hartree
46	RY*(6)C1	564	0.000103558	1.364656666 Hartree
47	RY*(7)C1	565	0.000013128	1.825791802 Hartree
48	RY*(8)C1	566	0.000009466	2.038148830 Hartree
49	RY*(9)C1	567	0.000001672	4.102607225 Hartree
50	RY*(10)C1	568	0.000008010	1.976553272 Hartree
51	RY*(1)O2	569	0.002267764	1.118664249 Hartree
52	RY*(2)O2	570	0.002025231	1.169613547 Hartree
53	RY*(3)O2	571	0.001528308	1.721801167 Hartree
54	RY*(4)O2	572	0.000485313	1.862961977 Hartree
55	RY*(5)O2	573	0.000189680	2.008826860 Hartree
56	RY*(6)O2	574	0.000044937	2.260312895 Hartree
57	RY*(7)O2	575	0.000049405	3.171333856 Hartree
58	RY*(8)O2	576	0.000011407	2.538603650 Hartree
59	RY*(9)O2	577	0.000015491	2.634942847 Hartree
60	RY*(10)O2	578	0.000016432	1.916237893 Hartree
61	RY*(1)C3	579	0.016347077	0.800818800 Hartree
62	RY*(2)C3	580	0.009273105	1.295376391 Hartree
63	RY*(3)C3	581	0.003393157	1.575023769 Hartree
64	RY*(4)C3	582	0.003015999	1.805054556 Hartree
65	RY*(5)C3	583	0.002031019	2.006784505 Hartree
66	RY*(6)C3	584	0.001954507	1.582495908 Hartree
67	RY*(7)C3	585	0.000515720	1.657381032 Hartree
68	RY*(8)C3	586	0.000263493	2.587555318 Hartree
69	RY*(9)C3	587	0.000143632	3.035183278 Hartree
70	RY*(10)C3	588	0.000014837	2.334232156 Hartree
71	RY*(1)C4	589	0.005560033	1.363458563 Hartree
72	RY*(2)C4	590	0.003647098	1.040329886 Hartree
73	RY*(3)C4	591	0.001514285	0.835588493 Hartree
74	RY*(4)C4	592	0.000909833	1.164278532 Hartree
75	RY*(5)C4	593	0.000576085	1.900604188 Hartree
76	RY*(6)C4	594	0.000278322	2.342075059 Hartree
77	RY*(7)C4	595	0.000207090	2.168435975 Hartree
78	RY*(8)C4	596	0.000067388	3.528061162 Hartree
79	RY*(9)C4	597	0.000076701	2.387307413 Hartree
80	RY*(10)C4	598	0.000029541	3.008368388 Hartree
81	RY*(1)C5	599	0.007238448	0.962530045 Hartree
82	RY*(2)C5	600	0.003420061	1.162261930 Hartree
83	RY*(3)C5	601	0.002259106	1.859750373 Hartree
84	RY*(4)C5	602	0.001521837	1.821395636 Hartree
85	RY*(5)C5	603	0.000871901	1.844139618 Hartree
86	RY*(6)C5	604	0.000580937	2.009401903 Hartree
87	RY*(7)C5	605	0.000427556	0.939005865 Hartree
88	RY*(8)C5	606	0.000168816	2.016672937 Hartree
89	RY*(9)C5	607	0.000076635	3.634270555 Hartree
90	RY*(10)C5	608	0.000013295	2.487405685 Hartree
91	RY*(1)C6	609	0.004202189	1.166428819 Hartree
92	RY*(2)C6	610	0.003030435	0.815637260 Hartree
93	RY*(3)C6	611	0.000604908	1.456933921 Hartree
94	RY*(4)C6	612	0.000513828	1.143463194 Hartree
95	RY*(5)C6	613	0.000411137	1.123637507 Hartree
96	RY*(6)C6	614	0.000085995	2.299739543 Hartree
97	RY*(7)C6	615	0.000048200	3.540600809 Hartree
98	RY*(8)C6	616	0.000022398	1.879365349 Hartree
99	RY*(9)C6	617	0.000027854	2.273832591 Hartree
100	RY*(10)C6	618	0.000014677	2.751385256 Hartree
101	RY*(1)C7	619	0.004801926	1.267692015 Hartree
102	RY*(2)C7	620	0.002906702	0.698624065 Hartree
103	RY*(3)C7	621	0.000783108	1.885413279 Hartree
104	RY*(4)C7	622	0.000391361	0.752504027 Hartree
105	RY*(5)C7	623	0.000245375	1.136092200 Hartree
106	RY*(6)C7	624	0.000096148	2.339092059 Hartree
107	RY*(7)C7	625	0.000046930	3.388584437 Hartree
108	RY*(8)C7	626	0.000018063	2.210602753 Hartree
109	RY*(9)C7	627	0.000004658	1.757044560 Hartree
110	RY*(10)C7	628	0.000011307	2.879670025 Hartree
111	RY*(1)C8	629	0.004662785	1.272971734 Hartree
112	RY*(2)C8	630	0.002820100	0.697948158 Hartree
113	RY*(3)C8	631	0.000592022	0.757933862 Hartree
114	RY*(4)C8	632	0.000538625	1.875902971 Hartree
115	RY*(5)C8	633	0.000205895	1.202295436 Hartree
116	RY*(6)C8	634	0.000101031	2.376515024 Hartree
117	RY*(7)C8	635	0.000045194	3.293066694 Hartree
118	RY*(8)C8	636	0.000004721	1.923157637 Hartree
119	RY*(9)C8	637	0.000012185	2.214013503 Hartree
120	RY*(10)C8	638	0.000008901	2.789166789 Hartree
121	RY*(1)C9	639	0.005121278	1.272661244 Hartree
122	RY*(2)C9	640	0.003034944	0.753225322 Hartree
123	RY*(3)C9	641	0.000774013	1.853937963 Hartree
124	RY*(4)C9	642	0.000497194	0.779934805 Hartree
125	RY*(5)C9	643	0.000326781	1.145930324 Hartree
126	RY*(6)C9	644	0.000100625	2.359837915 Hartree
127	RY*(7)C9	645	0.000047206	3.213177621 Hartree
128	RY*(8)C9	646	0.000035524	2.323468562 Hartree
129	RY*(9)C9	647	0.000014849	1.858182589 Hartree
130	RY*(10)C9	648	0.000009537	3.034159711 Hartree
131	RY*(1)H10	649	0.001149534	0.579498156 Hartree
132	RY*(1)H11	650	0.000762956	0.558250875 Hartree
133	RY*(1)H12	651	0.000804455	0.553575266 Hartree
134	RY*(1)H13	652	0.001084619	0.566724273 Hartree
135	RY*(1)O14	653	0.001408693	1.263296481 Hartree
136	RY*(2)O14	654	0.001249959	1.072238124 Hartree
137	RY*(3)O14	655	0.000154072	1.831985029 Hartree
138	RY*(4)O14	656	0.000077971	1.612461734 Hartree
139	RY*(5)O14	657	0.000053596	2.273765499 Hartree
140	RY*(6)O14	658	0.000034382	2.675504358 Hartree
141	RY*(7)O14	659	0.000011906	1.997411947 Hartree
142	RY*(8)O14	660	0.000016051	1.875546135 Hartree
143	RY*(9)O14	661	0.000014955	2.875085406 Hartree
144	RY*(10)O14	662	0.000007068	2.223636647 Hartree
145	RY*(1)H15	663	0.001390473	0.591415246 Hartree
146	RY*(1)O16	664	0.001739998	1.219880575 Hartree
147	RY*(2)O16	665	0.000777371	1.696433164 Hartree
148	RY*(3)O16	666	0.000651307	1.492062070 Hartree
149	RY*(4)O16	667	0.000208334	2.599367692 Hartree
150	RY*(5)O16	668	0.000090424	1.389129905 Hartree
151	RY*(6)O16	669	0.000047200	1.881916982 Hartree
152	RY*(7)O16	670	0.000014939	1.835665321 Hartree
153	RY*(8)O16	671	0.000005976	3.325501919 Hartree
154	RY*(9)O16	672	0.000006894	1.888125064 Hartree
155	RY*(10)O16	673	0.000006627	1.903640869 Hartree
156	RY*(1)H17	674	0.001334888	0.656547512 Hartree
157	RY*(1)H18	675	0.000697305	0.602593544 Hartree
158	RY*(1)H19	676	0.001902821	0.687367217 Hartree
159	BD*(1)C1-O2		0.014784221	0.275669373 Hartree
160	BD*(1)C1-H17		0.014620509	0.436029045 Hartree
161	BD*(1)C1-H18		0.008250916	0.456820613 Hartree
162	BD*(1)C1-H19		0.019714276	0.455138692 Hartree
163	BD*(1)O2-C3		0.105267432	0.381955087 Hartree
164	BD*(1)C3-C4		0.074987639	0.410951067 Hartree
165	BD*(1)C3-O16		0.035121632	0.577665861 Hartree
166	BD*(2)C3-O16		0.202198756	0.073655494 Hartree
167	BD*(1)C4-C5		0.033231277	0.547116185 Hartree
168	BD*(2)C4-C5		0.420291947	0.019941170 Hartree
169	BD*(1)C4-C9		0.019052665	0.566736455 Hartree
170	BD*(1)C5-C6		0.025387896	0.552085272 Hartree
171	BD*(1)C5-O14		0.024136102	0.337815778 Hartree
172	BD*(1)C6-C7		0.015306639	0.571948073 Hartree
173	BD*(2)C6-C7		0.352540965	0.022051504 Hartree
174	BD*(1)C6-H13		0.012469995	0.443339856 Hartree
175	BD*(1)C7-C8		0.015355892	0.573241539 Hartree
176	BD*(1)C7-H12		0.011851369	0.466579016 Hartree
177	BD*(1)C8-C9		0.014715662	0.581633372 Hartree
178	BD*(2)C8-C9		0.324099461	0.031812517 Hartree
179	BD*(1)C8-H11		0.011919778	0.472919918 Hartree
180	BD*(1)C9-H10		0.012266667	0.476664174 Hartree
181	BD*(1)O14-H15		0.008235583	0.399303736 Hartree

Quote

THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB

WebMO Job Summary

200933: Methyl Salicylate, Natural Bond Orbitals - 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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