WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₈H₈O₂
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-460.114394694 Hartree
Dipole Moment	2.6051 Debye
Server	batch (116116)
CPU time	35 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.6568712	0.12198009331
b	0.7859015	0.02621485228
c	0.6494956	0.02166484121

Partial Charges

Atom	Symbol	Charge
1	C	-0.543197
2	C	0.404811
3	C	0.075049
4	C	-0.166181
5	C	-0.193847
6	C	0.360402
7	C	-0.162347
8	C	-0.188495
9	H	0.137428
10	H	0.146159
11	O	-0.632876
12	H	0.412516
13	H	0.127588
14	H	0.167441
15	O	-0.462117
16	H	0.180301
17	H	0.168682
18	H	0.168682

Molecular Orbitals

Display Range		- / 166
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.19451 Hartree
2	-	2	-19.12748 Hartree
3	-	2	-10.27032 Hartree
4	-	2	-10.26628 Hartree
5	-	2	-10.20629 Hartree
6	-	2	-10.20125 Hartree
7	-	2	-10.20064 Hartree
8	-	2	-10.19650 Hartree
9	-	2	-10.19475 Hartree
10	-	2	-10.18590 Hartree
11	-	2	-1.07544 Hartree
12	-	2	-1.02697 Hartree
13	-	2	-0.86137 Hartree
14	-	2	-0.76857 Hartree
15	-	2	-0.75932 Hartree
16	-	2	-0.72620 Hartree
17	-	2	-0.64335 Hartree
18	-	2	-0.61882 Hartree
19	-	2	-0.55621 Hartree
20	-	2	-0.55475 Hartree
21	-	2	-0.49361 Hartree
22	-	2	-0.46726 Hartree
23	-	2	-0.45516 Hartree
24	-	2	-0.43916 Hartree
25	-	2	-0.43320 Hartree
26	-	2	-0.42315 Hartree
27	-	2	-0.41837 Hartree
28	-	2	-0.40699 Hartree
29	-	2	-0.38981 Hartree
30	-	2	-0.37283 Hartree
31	-	2	-0.36452 Hartree
32	-	2	-0.34665 Hartree
33	-	2	-0.33170 Hartree
34	-	2	-0.26376 Hartree
35	-	2	-0.24247 Hartree
36	-	2	-0.23317 Hartree
37	-	0	-0.04530 Hartree
38	-	0	-0.01104 Hartree
39	-	0	0.05031 Hartree
40	-	0	0.05713 Hartree
41	-	0	0.08947 Hartree
42	-	0	0.11678 Hartree
43	-	0	0.14514 Hartree
44	-	0	0.15616 Hartree
45	-	0	0.16249 Hartree
46	-	0	0.17651 Hartree
47	-	0	0.18275 Hartree
48	-	0	0.19778 Hartree
49	-	0	0.22108 Hartree
50	-	0	0.23745 Hartree
51	-	0	0.26589 Hartree
52	-	0	0.29190 Hartree
53	-	0	0.32776 Hartree
54	-	0	0.33622 Hartree
55	-	0	0.36592 Hartree
56	-	0	0.38084 Hartree
57	-	0	0.49020 Hartree
58	-	0	0.50520 Hartree
59	-	0	0.50709 Hartree
60	-	0	0.52833 Hartree
61	-	0	0.54028 Hartree
62	-	0	0.55040 Hartree
63	-	0	0.57575 Hartree
64	-	0	0.58355 Hartree
65	-	0	0.58401 Hartree
66	-	0	0.59526 Hartree
67	-	0	0.59856 Hartree
68	-	0	0.60879 Hartree
69	-	0	0.62013 Hartree
70	-	0	0.65052 Hartree
71	-	0	0.67123 Hartree
72	-	0	0.67865 Hartree
73	-	0	0.70540 Hartree
74	-	0	0.73123 Hartree
75	-	0	0.73987 Hartree
76	-	0	0.74839 Hartree
77	-	0	0.78073 Hartree
78	-	0	0.81543 Hartree
79	-	0	0.82177 Hartree
80	-	0	0.84198 Hartree
81	-	0	0.85608 Hartree
82	-	0	0.87345 Hartree
83	-	0	0.87620 Hartree
84	-	0	0.88732 Hartree
85	-	0	0.90811 Hartree
86	-	0	0.93573 Hartree
87	-	0	0.94411 Hartree
88	-	0	0.96275 Hartree
89	-	0	0.97842 Hartree
90	-	0	0.98317 Hartree
91	-	0	0.99812 Hartree
92	-	0	1.03416 Hartree
93	-	0	1.05532 Hartree
94	-	0	1.10466 Hartree
95	-	0	1.11791 Hartree
96	-	0	1.15934 Hartree
97	-	0	1.18737 Hartree
98	-	0	1.23212 Hartree
99	-	0	1.23345 Hartree
100	-	0	1.28333 Hartree
101	-	0	1.32354 Hartree
102	-	0	1.33089 Hartree
103	-	0	1.36392 Hartree
104	-	0	1.39754 Hartree
105	-	0	1.42222 Hartree
106	-	0	1.44346 Hartree
107	-	0	1.45403 Hartree
108	-	0	1.46346 Hartree
109	-	0	1.46989 Hartree
110	-	0	1.50180 Hartree
111	-	0	1.66499 Hartree
112	-	0	1.67842 Hartree
113	-	0	1.71137 Hartree
114	-	0	1.71853 Hartree
115	-	0	1.75834 Hartree
116	-	0	1.76086 Hartree
117	-	0	1.78622 Hartree
118	-	0	1.82833 Hartree
119	-	0	1.85737 Hartree
120	-	0	1.86595 Hartree
121	-	0	1.91395 Hartree
122	-	0	1.91648 Hartree
123	-	0	1.94797 Hartree
124	-	0	1.96674 Hartree
125	-	0	1.97206 Hartree
126	-	0	2.04193 Hartree
127	-	0	2.05413 Hartree
128	-	0	2.05688 Hartree
129	-	0	2.07515 Hartree
130	-	0	2.11909 Hartree
131	-	0	2.13535 Hartree
132	-	0	2.22749 Hartree
133	-	0	2.23478 Hartree
134	-	0	2.26457 Hartree
135	-	0	2.27705 Hartree
136	-	0	2.27763 Hartree
137	-	0	2.30128 Hartree
138	-	0	2.37248 Hartree
139	-	0	2.40516 Hartree
140	-	0	2.42237 Hartree
141	-	0	2.49035 Hartree
142	-	0	2.50706 Hartree
143	-	0	2.56750 Hartree
144	-	0	2.59269 Hartree
145	-	0	2.62925 Hartree
146	-	0	2.64189 Hartree
147	-	0	2.66974 Hartree
148	-	0	2.72514 Hartree
149	-	0	2.75786 Hartree
150	-	0	2.83062 Hartree
151	-	0	2.92914 Hartree
152	-	0	2.95387 Hartree
153	-	0	2.98091 Hartree
154	-	0	3.02082 Hartree
155	-	0	3.17550 Hartree
156	-	0	3.42021 Hartree
157	-	0	3.92422 Hartree
158	-	0	3.97271 Hartree
159	-	0	4.08670 Hartree
160	-	0	4.10535 Hartree
161	-	0	4.18539 Hartree
162	-	0	4.22764 Hartree
163	-	0	4.31513 Hartree
164	-	0	4.38816 Hartree
165	-	0	4.53898 Hartree
166	-	0	4.74936 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.76482
2	C	0.56140
3	C	-0.19039
4	C	-0.16407
5	C	-0.31894
6	C	0.34707
7	C	-0.29093
8	C	-0.18996
9	H	0.24281
10	H	0.25412
11	O	-0.67730
12	H	0.48986
13	H	0.23641
14	H	0.26447
15	O	-0.55432
16	H	0.26006
17	H	0.24726
18	H	0.24726

Natural Atomic Orbitals

Display Range		- / 166
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997140	-10.185881568 Hartree
2	C1 Val(2s)	1.134818281	-0.203539416 Hartree
3	C1 Ryd(3s)	0.000257471	1.406708028 Hartree
4	C1 Ryd(4s)	0.000016835	4.154372781 Hartree
5	C1 Val(2p)	1.146098379	-0.077825273 Hartree
6	C1 Ryd(3p)	0.001034856	0.553559087 Hartree
7	C1 Val(2p)	1.235598018	-0.092210878 Hartree
8	C1 Ryd(3p)	0.001755109	0.738640406 Hartree
9	C1 Val(2p)	1.240946951	-0.096414362 Hartree
10	C1 Ryd(3p)	0.000139647	0.634085233 Hartree
11	C1 Ryd(3d)	0.000826407	2.099385842 Hartree
12	C1 Ryd(3d)	0.001103329	2.098685602 Hartree
13	C1 Ryd(3d)	0.000447168	1.813947900 Hartree
14	C1 Ryd(3d)	0.000866437	2.157679068 Hartree
15	C1 Ryd(3d)	0.000918864	2.106986540 Hartree
16	C2 Cor(1s)	1.999996984	-10.270290247 Hartree
17	C2 Val(2s)	0.846145881	-0.094697038 Hartree
18	C2 Ryd(3s)	0.003928001	1.309480279 Hartree
19	C2 Ryd(4s)	0.000214572	3.718232163 Hartree
20	C2 Val(2p)	0.858175516	0.027244744 Hartree
21	C2 Ryd(3p)	0.014509739	0.939076100 Hartree
22	C2 Val(2p)	0.947936599	0.011429566 Hartree
23	C2 Ryd(3p)	0.007870857	0.769026835 Hartree
24	C2 Val(2p)	0.750731969	-0.104328125 Hartree
25	C2 Ryd(3p)	0.001426860	0.629038927 Hartree
26	C2 Ryd(3d)	0.001930154	2.474053764 Hartree
27	C2 Ryd(3d)	0.001468679	2.043896200 Hartree
28	C2 Ryd(3d)	0.000900407	1.947770305 Hartree
29	C2 Ryd(3d)	0.003003224	2.457527918 Hartree
30	C2 Ryd(3d)	0.000362152	2.279892895 Hartree
31	C3 Cor(1s)	1.999998065	-10.194747841 Hartree
32	C3 Val(2s)	0.908099930	-0.068759659 Hartree
33	C3 Ryd(3s)	0.000948101	1.102410301 Hartree
34	C3 Ryd(4s)	0.000061506	4.234591949 Hartree
35	C3 Val(2p)	1.094845206	-0.013749568 Hartree
36	C3 Ryd(3p)	0.004923065	1.094215862 Hartree
37	C3 Val(2p)	1.099878236	-0.032502272 Hartree
38	C3 Ryd(3p)	0.004646650	1.214737211 Hartree
39	C3 Val(2p)	1.073394996	-0.104850298 Hartree
40	C3 Ryd(3p)	0.000695867	0.706323187 Hartree
41	C3 Ryd(3d)	0.000749123	2.508169656 Hartree
42	C3 Ryd(3d)	0.000520186	1.935315410 Hartree
43	C3 Ryd(3d)	0.000307127	1.899413120 Hartree
44	C3 Ryd(3d)	0.000819657	2.434249386 Hartree
45	C3 Ryd(3d)	0.000500733	2.313169511 Hartree
46	C4 Cor(1s)	1.999997807	-10.200826564 Hartree
47	C4 Val(2s)	0.956890602	-0.085634179 Hartree
48	C4 Ryd(3s)	0.000612861	1.204120567 Hartree
49	C4 Ryd(4s)	0.000076196	4.108625491 Hartree
50	C4 Val(2p)	1.168205945	-0.035776816 Hartree
51	C4 Ryd(3p)	0.005145836	0.989243110 Hartree
52	C4 Val(2p)	1.096964220	-0.012639157 Hartree
53	C4 Ryd(3p)	0.005075650	0.914257236 Hartree
54	C4 Val(2p)	0.927215260	-0.103911176 Hartree
55	C4 Ryd(3p)	0.000377748	0.621671542 Hartree
56	C4 Ryd(3d)	0.000994423	2.371940407 Hartree
57	C4 Ryd(3d)	0.000379316	1.841505856 Hartree
58	C4 Ryd(3d)	0.000595171	1.898256856 Hartree
59	C4 Ryd(3d)	0.000802496	2.410096572 Hartree
60	C4 Ryd(3d)	0.000732229	2.263391398 Hartree
61	C5 Cor(1s)	1.999997785	-10.201009922 Hartree
62	C5 Val(2s)	0.964818944	-0.105089275 Hartree
63	C5 Ryd(3s)	0.000510260	1.214200990 Hartree
64	C5 Ryd(4s)	0.000093375	4.089382287 Hartree
65	C5 Val(2p)	1.158266642	-0.053989669 Hartree
66	C5 Ryd(3p)	0.003875627	1.043832128 Hartree
67	C5 Val(2p)	1.107189567	-0.027610085 Hartree
68	C5 Ryd(3p)	0.004409410	0.789443869 Hartree
69	C5 Val(2p)	1.075664286	-0.119663800 Hartree
70	C5 Ryd(3p)	0.000669723	0.615168717 Hartree
71	C5 Ryd(3d)	0.001061962	2.356028793 Hartree
72	C5 Ryd(3d)	0.000419639	1.820007635 Hartree
73	C5 Ryd(3d)	0.000451715	1.902228678 Hartree
74	C5 Ryd(3d)	0.000717613	2.373571756 Hartree
75	C5 Ryd(3d)	0.000795730	2.265704056 Hartree
76	C6 Cor(1s)	1.999997378	-10.266254764 Hartree
77	C6 Val(2s)	0.842886854	-0.090278442 Hartree
78	C6 Ryd(3s)	0.001282457	1.194467103 Hartree
79	C6 Ryd(4s)	0.000124665	3.978222429 Hartree
80	C6 Val(2p)	1.086661203	-0.023896332 Hartree
81	C6 Ryd(3p)	0.003699934	0.885032452 Hartree
82	C6 Val(2p)	0.756145458	-0.006258726 Hartree
83	C6 Ryd(3p)	0.007171281	0.908785791 Hartree
84	C6 Val(2p)	0.948174054	-0.121544671 Hartree
85	C6 Ryd(3p)	0.000531262	0.636148793 Hartree
86	C6 Ryd(3d)	0.001371432	2.466508087 Hartree
87	C6 Ryd(3d)	0.000683302	1.914118465 Hartree
88	C6 Ryd(3d)	0.001963760	1.962180179 Hartree
89	C6 Ryd(3d)	0.001693149	2.426443572 Hartree
90	C6 Ryd(3d)	0.000546422	2.314262050 Hartree
91	C7 Cor(1s)	1.999997742	-10.196493649 Hartree
92	C7 Val(2s)	0.964639277	-0.099517167 Hartree
93	C7 Ryd(3s)	0.000646387	1.235025034 Hartree
94	C7 Ryd(4s)	0.000067143	4.065825324 Hartree
95	C7 Val(2p)	1.153411181	-0.046353857 Hartree
96	C7 Ryd(3p)	0.004447342	0.990308742 Hartree
97	C7 Val(2p)	1.108766900	-0.021265304 Hartree
98	C7 Ryd(3p)	0.004919015	0.849329003 Hartree
99	C7 Val(2p)	1.049717912	-0.112483618 Hartree
100	C7 Ryd(3p)	0.000934843	0.618487527 Hartree
101	C7 Ryd(3d)	0.001038556	2.358862756 Hartree
102	C7 Ryd(3d)	0.000431141	1.836953132 Hartree
103	C7 Ryd(3d)	0.000435380	1.893691899 Hartree
104	C7 Ryd(3d)	0.000705151	2.377684132 Hartree
105	C7 Ryd(3d)	0.000770770	2.262920086 Hartree
106	C8 Cor(1s)	1.999997873	-10.206253093 Hartree
107	C8 Val(2s)	0.953073505	-0.091149971 Hartree
108	C8 Ryd(3s)	0.000398917	1.332050871 Hartree
109	C8 Ryd(4s)	0.000070716	3.983416282 Hartree
110	C8 Val(2p)	1.170914683	-0.043632164 Hartree
111	C8 Ryd(3p)	0.004655008	1.051974129 Hartree
112	C8 Val(2p)	1.090824500	-0.016943584 Hartree
113	C8 Ryd(3p)	0.002868261	0.865405934 Hartree
114	C8 Val(2p)	0.963172853	-0.111848971 Hartree
115	C8 Ryd(3p)	0.000443117	0.621364000 Hartree
116	C8 Ryd(3d)	0.000967873	2.366792230 Hartree
117	C8 Ryd(3d)	0.000343436	1.824935266 Hartree
118	C8 Ryd(3d)	0.000635908	1.907244201 Hartree
119	C8 Ryd(3d)	0.000847311	2.417988619 Hartree
120	C8 Ryd(3d)	0.000742180	2.267719038 Hartree
121	H9 Val(1s)	0.756364114	0.094519908 Hartree
122	H9 Ryd(2s)	0.000821930	0.640638209 Hartree
123	H10 Val(1s)	0.744840039	0.102762519 Hartree
124	H10 Ryd(2s)	0.001039391	0.586501172 Hartree
125	O11 Cor(1s)	1.999998591	-19.194477886 Hartree
126	O11 Val(2s)	1.660660081	-0.746782360 Hartree
127	O11 Ryd(3s)	0.000346846	2.195917774 Hartree
128	O11 Ryd(4s)	0.000031990	3.463116570 Hartree
129	O11 Val(2p)	1.640598942	-0.324127966 Hartree
130	O11 Ryd(3p)	0.001063325	1.293130821 Hartree
131	O11 Val(2p)	1.504553515	-0.313085179 Hartree
132	O11 Ryd(3p)	0.001799122	1.082084544 Hartree
133	O11 Val(2p)	1.857577788	-0.325235634 Hartree
134	O11 Ryd(3p)	0.001242457	0.945838255 Hartree
135	O11 Ryd(3d)	0.001757800	2.109550164 Hartree
136	O11 Ryd(3d)	0.001356341	1.718250339 Hartree
137	O11 Ryd(3d)	0.001295734	1.921917663 Hartree
138	O11 Ryd(3d)	0.003234808	2.491201734 Hartree
139	O11 Ryd(3d)	0.001779504	2.151008221 Hartree
140	H12 Val(1s)	0.508746393	0.118935532 Hartree
141	H12 Ryd(2s)	0.001397365	0.639890474 Hartree
142	H13 Val(1s)	0.762594928	0.078155805 Hartree
143	H13 Ryd(2s)	0.000991989	0.590258038 Hartree
144	H14 Val(1s)	0.733655712	0.120783017 Hartree
145	H14 Ryd(2s)	0.001869729	0.614106130 Hartree
146	O15 Cor(1s)	1.999999115	-19.127339487 Hartree
147	O15 Val(2s)	1.697997864	-0.652160805 Hartree
148	O15 Ryd(3s)	0.000304846	1.887985316 Hartree
149	O15 Ryd(4s)	0.000034889	3.675975116 Hartree
150	O15 Val(2p)	1.672625244	-0.260945857 Hartree
151	O15 Ryd(3p)	0.000874019	1.246585250 Hartree
152	O15 Val(2p)	1.806508377	-0.249984546 Hartree
153	O15 Ryd(3p)	0.001682864	1.242237027 Hartree
154	O15 Val(2p)	1.361996643	-0.228474207 Hartree
155	O15 Ryd(3p)	0.000507071	1.031314567 Hartree
156	O15 Ryd(3d)	0.003576736	2.397513160 Hartree
157	O15 Ryd(3d)	0.002712885	1.962031120 Hartree
158	O15 Ryd(3d)	0.001026598	1.881253176 Hartree
159	O15 Ryd(3d)	0.003394109	2.227737138 Hartree
160	O15 Ryd(3d)	0.001079475	2.088525150 Hartree
161	H16 Val(1s)	0.738369637	0.112401018 Hartree
162	H16 Ryd(2s)	0.001570950	0.654718827 Hartree
163	H17 Val(1s)	0.751986902	0.083618202 Hartree
164	H17 Ryd(2s)	0.000752984	0.675377894 Hartree
165	H18 Val(1s)	0.751986902	0.083618202 Hartree
166	H18 Ryd(2s)	0.000752984	0.675377894 Hartree

Natural Hybrid Orbitals

Display Range		- / 166
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997140	-10.185881568 Hartree
2	CR(1)C2 s(100.00%)	1.999996984	-10.270290247 Hartree
3	CR(1)C3 s(100.00%)	1.999998065	-10.194747841 Hartree
4	CR(1)C4 s(100.00%)	1.999997807	-10.200826564 Hartree
5	CR(1)C5 s(100.00%)	1.999997785	-10.201009922 Hartree
6	CR(1)C6 s(100.00%)	1.999997378	-10.266254764 Hartree
7	CR(1)C7 s(100.00%)	1.999997742	-10.196493649 Hartree
8	CR(1)C8 s(100.00%)	1.999997873	-10.206253093 Hartree
9	CR(1)O11 s(100.00%)	1.999998591	-19.194477886 Hartree
10	CR(1)O15 s(100.00%)	1.999999115	-19.127339487 Hartree
11	LP(1)O11 s(44.75%)p1.23(55.17%)d0.00(0.08%)	1.980034823	-0.526418797 Hartree
12	LP(2)O11 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.860216639	-0.327286916 Hartree
13	LP(1)O15 s(57.66%)p0.73(42.30%)d0.00(0.05%)	1.978061786	-0.535739367 Hartree
14	LP(2)O15 s(0.02%)p99.99(99.81%)d8.53(0.17%)	1.889964102	-0.245818232 Hartree
15	BD(1)C1(C2) 1s(27.26%)p2.67(72.67%)d0.00(0.07%)	1.045854232	-0.083041549 Hartree
16	BD(1)C2(C1) 2s(34.04%)p1.94(65.90%)d0.00(0.06%)	0.998199739	-0.077894352 Hartree
17	BD(1)C1(H16) 1s(24.88%)p3.02(75.04%)d0.00(0.08%)	1.255124385	-0.119775934 Hartree
18	BD(1)H16(C1) 16s(100.00%)	0.738368474	0.113143324 Hartree
19	BD(1)C1(H17) 1s(23.91%)p3.18(76.01%)d0.00(0.08%)	1.230644026	-0.125872359 Hartree
20	BD(1)H17(C1) 17s(100.00%)	0.751986467	0.084065151 Hartree
21	BD(1)C1(H18) 1s(23.91%)p3.18(76.01%)d0.00(0.08%)	1.230644026	-0.125872359 Hartree
22	BD(1)H18(C1) 18s(100.00%)	0.751986467	0.084065151 Hartree
23	BD(1)C2(C3) 2s(35.09%)p1.85(64.85%)d0.00(0.06%)	0.973637169	-0.045598098 Hartree
24	BD(1)C3(C2) 3s(31.39%)p2.18(68.56%)d0.00(0.05%)	1.074307024	-0.073419739 Hartree
25	BD(1)C2(O15) 2s(30.66%)p2.26(69.17%)d0.01(0.17%)	0.687783753	0.093506338 Hartree
26	BD(1)O15(C2) 15s(42.30%)p1.36(57.41%)d0.01(0.29%)	1.317739224	-0.379133991 Hartree
27	BD(2)C2(O15) 2s(0.00%)p1.00(99.77%)d0.00(0.23%)	0.751660696	-0.102161243 Hartree
28	BD(2)O15(C2) 15s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.365820822	-0.228471855 Hartree
29	BD(1)C3(C4) 3s(33.93%)p1.95(66.02%)d0.00(0.05%)	1.016816557	-0.015837097 Hartree
30	BD(1)C4(C3) 4s(34.97%)p1.86(64.96%)d0.00(0.06%)	0.978282771	0.003844034 Hartree
31	BD(1)C3(C8) 3s(34.63%)p1.89(65.32%)d0.00(0.05%)	1.013777431	-0.016893444 Hartree
32	BD(1)C8(C3) 8s(35.46%)p1.82(64.48%)d0.00(0.06%)	0.985384574	-0.003018905 Hartree
33	BD(2)C3(C8) 3s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.073395171	-0.104968930 Hartree
34	BD(2)C8(C3) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.963349889	-0.111472289 Hartree
35	BD(1)C4(C5) 4s(35.68%)p1.80(64.26%)d0.00(0.06%)	0.985405969	0.000418922 Hartree
36	BD(1)C5(C4) 5s(36.73%)p1.72(63.21%)d0.00(0.06%)	1.004643081	-0.007466699 Hartree
37	BD(2)C4(C5) 4s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.927449221	-0.103486743 Hartree
38	BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.076223143	-0.120289478 Hartree
39	BD(1)C4(H14) 4s(29.27%)p2.41(70.65%)d0.00(0.07%)	1.262720457	-0.122467759 Hartree
40	BD(1)H14(C4) 14s(100.00%)	0.733644998	0.122850624 Hartree
41	BD(1)C5(C6) 5s(34.26%)p1.92(65.67%)d0.00(0.07%)	0.999229657	-0.027907940 Hartree
42	BD(1)C6(C5) 6s(37.76%)p1.65(62.19%)d0.00(0.05%)	1.009751928	-0.038943913 Hartree
43	BD(1)C5(H13) 5s(28.92%)p2.46(71.01%)d0.00(0.07%)	1.230943699	-0.134495461 Hartree
44	BD(1)H13(C5) 13s(100.00%)	0.762593189	0.078967417 Hartree
45	BD(1)C6(C7) 6s(36.95%)p1.70(63.00%)d0.00(0.05%)	1.009773711	-0.035711409 Hartree
46	BD(1)C7(C6) 7s(34.08%)p1.93(65.85%)d0.00(0.07%)	0.990297071	-0.020071350 Hartree
47	BD(2)C6(C7) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.948324350	-0.122341102 Hartree
48	BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.050331451	-0.113140751 Hartree
49	BD(1)C6(O11) 6s(25.06%)p2.98(74.76%)d0.01(0.18%)	0.670996399	-0.031108410 Hartree
50	BD(1)O11(C6) 11s(34.82%)p1.87(65.03%)d0.00(0.15%)	1.346451767	-0.433695614 Hartree
51	BD(1)C7(C8) 7s(36.23%)p1.76(63.71%)d0.00(0.06%)	0.993560664	-0.002291328 Hartree
52	BD(1)C8(C7) 8s(35.85%)p1.79(64.09%)d0.00(0.06%)	0.995492263	-0.005849024 Hartree
53	BD(1)C7(H10) 7s(29.61%)p2.37(70.32%)d0.00(0.07%)	1.247718353	-0.127012628 Hartree
54	BD(1)H10(C7) 10s(100.00%)	0.744838173	0.103621521 Hartree
55	BD(1)C8(H9) 8s(28.60%)p2.49(71.32%)d0.00(0.08%)	1.238011530	-0.127619885 Hartree
56	BD(1)H9(C8) 9s(100.00%)	0.756363386	0.095053706 Hartree
57	BD(1)O11(H12) 11s(20.38%)p3.90(79.41%)d0.01(0.20%)	1.488023160	-0.423624647 Hartree
58	BD(1)H12(O11) 12s(100.00%)	0.508735384	0.122057093 Hartree
59	RY(1)C1 s(0.13%)p99.99(93.23%)d51.51(6.64%)	0.001390129	0.873095280 Hartree
60	RY(2)C1 s(32.58%)p1.67(54.26%)d0.40(13.15%)	0.000720609	1.044066674 Hartree
61	RY(3)C1 s(0.00%)p1.00(38.64%)d1.59(61.36%)	0.000301574	1.533999896 Hartree
62	RY(4)C1 s(18.87%)p2.20(41.43%)d2.10(39.70%)	0.000102302	1.335417010 Hartree
63	RY(5)C1 s(0.00%)p1.00(18.19%)d4.50(81.81%)	0.000017637	1.683627571 Hartree
64	RY(6)C1 s(18.66%)p0.10(1.80%)d4.26(79.53%)	0.000013639	2.515218893 Hartree
65	RY(7)C1 s(50.40%)p0.07(3.38%)d0.92(46.22%)	0.000010833	2.690528273 Hartree
66	RY(8)C1 s(0.00%)p1.00(43.28%)d1.31(56.72%)	0.000001281	1.323563191 Hartree
67	RY(9)C1 s(70.20%)p0.07(5.11%)d0.35(24.69%)	0.000001962	2.467801886 Hartree
68	RY(10)C1 s(9.20%)p0.10(0.95%)d9.77(89.86%)	0.000001118	2.281304084 Hartree
69	RY(1)C2 s(12.93%)p6.71(86.82%)d0.02(0.25%)	0.016324874	0.817467372 Hartree
70	RY(2)C2 s(0.19%)p99.99(55.20%)d99.99(44.61%)	0.005337655	1.562864915 Hartree
71	RY(3)C2 s(0.00%)p1.00(44.59%)d1.24(55.41%)	0.002115157	1.439658939 Hartree
72	RY(4)C2 s(2.51%)p17.44(43.79%)d21.38(53.70%)	0.001793754	1.801992233 Hartree
73	RY(5)C2 s(38.45%)p0.12(4.55%)d1.48(57.00%)	0.000749182	1.930553598 Hartree
74	RY(6)C2 s(0.00%)p1.00(25.73%)d2.89(74.27%)	0.000710510	1.610586232 Hartree
75	RY(7)C2 s(76.45%)p0.02(1.74%)d0.29(21.81%)	0.000202257	2.384523328 Hartree
76	RY(8)C2 s(65.60%)p0.12(7.87%)d0.40(26.53%)	0.000046053	3.155856500 Hartree
77	RY(9)C2 s(0.00%)p1.00(29.90%)d2.34(70.10%)	0.000041552	1.568293379 Hartree
78	RY(10)C2 s(4.06%)p0.03(0.11%)d23.60(95.83%)	0.000002260	2.267995392 Hartree
79	RY(1)C3 s(0.20%)p99.99(94.05%)d28.47(5.75%)	0.005026309	1.256832523 Hartree
80	RY(2)C3 s(4.34%)p21.37(92.80%)d0.66(2.86%)	0.004657083	1.230314506 Hartree
81	RY(3)C3 s(78.14%)p0.02(1.73%)d0.26(20.13%)	0.000687362	1.407996776 Hartree
82	RY(4)C3 s(0.00%)p1.00(98.68%)d0.01(1.32%)	0.000647874	0.722154224 Hartree
83	RY(5)C3 s(0.00%)p1.00(1.25%)d79.32(98.75%)	0.000620674	1.921773622 Hartree
84	RY(6)C3 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000254456	1.897242503 Hartree
85	RY(7)C3 s(21.40%)p0.20(4.30%)d3.47(74.30%)	0.000115797	2.365411395 Hartree
86	RY(8)C3 s(69.03%)p0.04(2.53%)d0.41(28.44%)	0.000059034	3.524027762 Hartree
87	RY(9)C3 s(24.09%)p0.19(4.67%)d2.96(71.23%)	0.000022910	2.764789647 Hartree
88	RY(10)C3 s(2.83%)p0.01(0.03%)d34.29(97.14%)	0.000002701	2.343310049 Hartree
89	RY(1)C4 s(0.03%)p99.99(95.26%)d99.99(4.71%)	0.005382455	1.232244571 Hartree
90	RY(2)C4 s(0.36%)p99.99(97.48%)d6.05(2.16%)	0.003323745	0.809649935 Hartree
91	RY(3)C4 s(0.00%)p1.00(10.01%)d8.99(89.99%)	0.000783214	1.809613862 Hartree
92	RY(4)C4 s(0.00%)p1.00(79.96%)d0.25(20.04%)	0.000326787	0.835745322 Hartree
93	RY(5)C4 s(84.47%)p0.01(0.94%)d0.17(14.59%)	0.000225650	1.251874711 Hartree
94	RY(6)C4 s(14.84%)p0.04(0.55%)d5.70(84.61%)	0.000095638	2.318690271 Hartree
95	RY(7)C4 s(80.66%)p0.01(0.67%)d0.23(18.67%)	0.000035348	3.883902772 Hartree
96	RY(8)C4 s(16.64%)p0.31(5.18%)d4.70(78.17%)	0.000023606	2.427561813 Hartree
97	RY(9)C4 s(0.00%)p1.00(10.08%)d8.92(89.92%)	0.000008273	1.715650637 Hartree
98	RY(10)C4 s(3.08%)p0.01(0.02%)d31.47(96.90%)	0.000004818	2.321905357 Hartree
99	RY(1)C5 s(0.15%)p99.99(93.90%)d39.13(5.94%)	0.004075922	1.200444400 Hartree
100	RY(2)C5 s(0.05%)p99.99(97.47%)d51.31(2.48%)	0.002397201	0.783513996 Hartree
101	RY(3)C5 s(0.00%)p1.00(2.13%)d45.84(97.87%)	0.000536474	1.904620232 Hartree
102	RY(4)C5 s(0.00%)p1.00(90.84%)d0.10(9.16%)	0.000429058	0.696155911 Hartree
103	RY(5)C5 s(87.94%)p0.00(0.33%)d0.13(11.73%)	0.000267090	1.298117099 Hartree
104	RY(6)C5 s(13.00%)p0.03(0.39%)d6.66(86.61%)	0.000100486	2.378349269 Hartree
105	RY(7)C5 s(59.39%)p0.04(2.17%)d0.65(38.44%)	0.000062900	3.217310808 Hartree
106	RY(8)C5 s(38.28%)p0.15(5.79%)d1.46(55.93%)	0.000017492	2.902861727 Hartree
107	RY(9)C5 s(0.00%)p1.00(7.07%)d13.15(92.93%)	0.000016689	1.737254566 Hartree
108	RY(10)C5 s(1.29%)p0.04(0.06%)d76.53(98.65%)	0.000001602	2.334747651 Hartree
109	RY(1)C6 s(3.24%)p29.36(95.08%)d0.52(1.68%)	0.006335624	0.918050814 Hartree
110	RY(2)C6 s(2.85%)p27.66(78.82%)d6.43(18.33%)	0.002659777	1.221309721 Hartree
111	RY(3)C6 s(0.00%)p1.00(0.99%)d99.51(99.01%)	0.002054022	1.944052234 Hartree
112	RY(4)C6 s(37.76%)p0.07(2.65%)d1.58(59.59%)	0.001383303	1.953761332 Hartree
113	RY(5)C6 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000813858	1.917488511 Hartree
114	RY(6)C6 s(14.05%)p1.42(20.00%)d4.70(65.96%)	0.000522002	1.922480328 Hartree
115	RY(7)C6 s(0.00%)p1.00(99.03%)d0.01(0.97%)	0.000160148	0.651703124 Hartree
116	RY(8)C6 s(73.30%)p0.01(0.52%)d0.36(26.18%)	0.000133266	2.472750437 Hartree
117	RY(9)C6 s(63.04%)p0.04(2.79%)d0.54(34.17%)	0.000026188	3.331788011 Hartree
118	RY(10)C6 s(5.99%)p0.03(0.19%)d15.65(93.82%)	0.000000658	2.338911074 Hartree
119	RY(1)C7 s(0.11%)p99.99(94.21%)d51.63(5.68%)	0.004693950	1.216692188 Hartree
120	RY(2)C7 s(0.21%)p99.99(97.68%)d9.89(2.11%)	0.002746483	0.772046427 Hartree
121	RY(3)C7 s(0.00%)p1.00(94.58%)d0.06(5.42%)	0.000670741	0.667015665 Hartree
122	RY(4)C7 s(0.00%)p1.00(2.62%)d37.18(97.38%)	0.000490012	1.902249208 Hartree
123	RY(5)C7 s(94.15%)p0.00(0.13%)d0.06(5.72%)	0.000250867	1.139771221 Hartree
124	RY(6)C7 s(12.38%)p0.16(2.02%)d6.92(85.61%)	0.000088886	2.408826869 Hartree
125	RY(7)C7 s(83.75%)p0.00(0.18%)d0.19(16.06%)	0.000042346	3.944430855 Hartree
126	RY(8)C7 s(0.00%)p1.00(2.84%)d34.18(97.16%)	0.000027072	1.780524818 Hartree
127	RY(9)C7 s(5.20%)p0.99(5.15%)d17.24(89.65%)	0.000010356	2.246396673 Hartree
128	RY(10)C7 s(4.27%)p0.18(0.76%)d22.23(94.97%)	0.000002746	2.394029821 Hartree
129	RY(1)C8 s(0.09%)p99.99(92.52%)d81.02(7.38%)	0.004252205	1.273147383 Hartree
130	RY(2)C8 s(0.32%)p99.99(97.02%)d8.35(2.66%)	0.001939697	0.844351265 Hartree
131	RY(3)C8 s(0.00%)p1.00(6.76%)d13.78(93.24%)	0.000870240	1.848792134 Hartree
132	RY(4)C8 s(0.00%)p1.00(84.99%)d0.18(15.01%)	0.000360071	0.776553847 Hartree
133	RY(5)C8 s(98.30%)p0.00(0.45%)d0.01(1.25%)	0.000123355	1.206485092 Hartree
134	RY(6)C8 s(5.74%)p0.44(2.54%)d15.97(91.71%)	0.000097957	2.430553437 Hartree
135	RY(7)C8 s(67.78%)p0.03(2.30%)d0.44(29.92%)	0.000034185	3.412088005 Hartree
136	RY(8)C8 s(27.74%)p0.16(4.42%)d2.45(67.84%)	0.000022951	2.751664401 Hartree
137	RY(9)C8 s(0.00%)p1.00(8.29%)d11.06(91.71%)	0.000015113	1.727820804 Hartree
138	RY(10)C8 s(0.11%)p7.51(0.85%)d99.99(99.03%)	0.000004238	2.351819613 Hartree
139	RY(1)H9 s(100.00%)	0.000822659	0.640104410 Hartree
140	RY(1)H10 s(100.00%)	0.001041257	0.585642170 Hartree
141	RY(1)O11 s(0.00%)p1.00(88.17%)d0.13(11.83%)	0.001236385	1.003397925 Hartree
142	RY(2)O11 s(6.09%)p13.64(83.01%)d1.79(10.91%)	0.001179091	1.216072333 Hartree
143	RY(3)O11 s(70.39%)p0.40(28.08%)d0.02(1.53%)	0.000081952	1.827098803 Hartree
144	RY(4)O11 s(13.46%)p4.45(59.95%)d1.98(26.60%)	0.000034362	1.578709735 Hartree
145	RY(5)O11 s(0.00%)p1.00(0.36%)d99.99(99.64%)	0.000015693	1.719312813 Hartree
146	RY(6)O11 s(6.32%)p3.18(20.07%)d11.65(73.61%)	0.000014069	1.962929281 Hartree
147	RY(7)O11 s(11.17%)p0.48(5.31%)d7.48(83.52%)	0.000004957	2.418855465 Hartree
148	RY(8)O11 s(0.00%)p1.00(11.60%)d7.62(88.40%)	0.000003603	1.865346801 Hartree
149	RY(9)O11 s(92.52%)p0.04(3.71%)d0.04(3.77%)	0.000000531	3.438065386 Hartree
150	RY(10)O11 s(0.11%)p2.38(0.26%)d99.99(99.64%)	0.000001222	2.344022378 Hartree
151	RY(1)H12 s(100.00%)	0.001408375	0.636768913 Hartree
152	RY(1)H13 s(100.00%)	0.000993729	0.589446427 Hartree
153	RY(1)H14 s(100.00%)	0.001880443	0.612038523 Hartree
154	RY(1)O15 s(0.03%)p99.99(98.38%)d60.72(1.59%)	0.002069902	1.180798208 Hartree
155	RY(2)O15 s(0.00%)p1.00(95.42%)d0.05(4.58%)	0.000412856	1.038805840 Hartree
156	RY(3)O15 s(41.55%)p1.01(42.16%)d0.39(16.29%)	0.000143225	1.757945275 Hartree
157	RY(4)O15 s(55.78%)p0.63(35.12%)d0.16(9.10%)	0.000043766	1.571135694 Hartree
158	RY(5)O15 s(76.41%)p0.03(2.41%)d0.28(21.18%)	0.000036590	3.073639855 Hartree
159	RY(6)O15 s(6.92%)p2.02(13.99%)d11.44(79.10%)	0.000017537	2.075525188 Hartree
160	RY(7)O15 s(0.00%)p1.00(1.10%)d90.18(98.90%)	0.000008429	1.823300761 Hartree
161	RY(8)O15 s(0.00%)p1.00(3.76%)d25.61(96.24%)	0.000001091	2.012489909 Hartree
162	RY(9)O15 s(4.71%)p0.07(0.32%)d20.18(94.98%)	0.000001753	2.017582965 Hartree
163	RY(10)O15 s(14.64%)p0.55(8.10%)d5.28(77.26%)	0.000000538	3.087531353 Hartree
164	RY(1)H16 s(100.00%)	0.001572113	0.653976521 Hartree
165	RY(1)H17 s(100.00%)	0.000753420	0.674930944 Hartree
166	RY(1)H18 s(100.00%)	0.000753420	0.674930944 Hartree

Natural Bond Orbitals

Display Range		- / 166
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1690	1.999997140	-10.185881568 Hartree
2	CR(1)C2	1691	1.999996984	-10.270290247 Hartree
3	CR(1)C3	1692	1.999998065	-10.194747841 Hartree
4	CR(1)C4	1693	1.999997807	-10.200826564 Hartree
5	CR(1)C5	1694	1.999997785	-10.201009922 Hartree
6	CR(1)C6	1695	1.999997378	-10.266254764 Hartree
7	CR(1)C7	1696	1.999997742	-10.196493649 Hartree
8	CR(1)C8	1697	1.999997873	-10.206253093 Hartree
9	CR(1)O11	1698	1.999998591	-19.194477886 Hartree
10	CR(1)O15	1699	1.999999115	-19.127339487 Hartree
11	LP(1)O11	1700	1.980034823	-0.526418797 Hartree
12	LP(2)O11	1701	1.860216639	-0.327286916 Hartree
13	LP(1)O15	1702	1.978061786	-0.535739367 Hartree
14	LP(2)O15	1703	1.889964102	-0.245818232 Hartree
15	BD(1)C1-C2	1704, 1705	1.990974147	-0.550068370 Hartree
16	BD(1)C1-H16	1706, 1707	1.989067759	-0.471073198 Hartree
17	BD(1)C1-H17	1708, 1709	1.976447940	-0.479103899 Hartree
18	BD(1)C1-H18	1710, 1711	1.976447940	-0.479103899 Hartree
19	BD(1)C2-C3	1712, 1713	1.981768871	-0.567706400 Hartree
20	BD(1)C2-O15	1714, 1715	1.995881234	-0.887205564 Hartree
21	BD(2)C2-O15	1716, 1717	1.973531804	-0.358938318 Hartree
22	BD(1)C3-C4	1718, 1719	1.974421056	-0.580791575 Hartree
23	BD(1)C3-C8	1720, 1721	1.977107830	-0.587654961 Hartree
24	BD(2)C3-C8	1722, 1723	1.639440471	-0.247099212 Hartree
25	BD(1)C4-C5	1724, 1725	1.976834618	-0.595551240 Hartree
26	BD(2)C4-C5	1726, 1727	1.698785992	-0.255061323 Hartree
27	BD(1)C4-H14	1728, 1729	1.980503021	-0.481585512 Hartree
28	BD(1)C5-C6	1730, 1731	1.981812926	-0.614410448 Hartree
29	BD(1)C5-H13	1732, 1733	1.980177745	-0.500715222 Hartree
30	BD(1)C6-C7	1734, 1735	1.975241001	-0.607179417 Hartree
31	BD(2)C6-C7	1736, 1737	1.611735699	-0.257304586 Hartree
32	BD(1)C6-O11	1738, 1739	1.995089727	-0.816143032 Hartree
33	BD(1)C7-C8	1740, 1741	1.976979363	-0.594633465 Hartree
34	BD(1)C7-H10	1742, 1743	1.980560382	-0.490197135 Hartree
35	BD(1)C8-H9	1744, 1745	1.981587395	-0.494795097 Hartree
36	BD(1)O11-H12	1746, 1747	1.988639356	-0.701110003 Hartree
37	BD*(1)C1-C2		0.053079824	0.389132469 Hartree
38	BD*(1)C1-H16		0.004425100	0.464440588 Hartree
39	BD*(1)C1-H17		0.006182552	0.437296692 Hartree
40	BD*(1)C1-H18		0.006182552	0.437296692 Hartree
41	BD*(1)C2-C3		0.066175322	0.448688563 Hartree
42	BD*(1)C2-O15		0.009641743	0.601577911 Hartree
43	BD*(2)C2-O15		0.143949714	0.028305220 Hartree
44	BD*(1)C3-C4		0.020678271	0.568798513 Hartree
45	BD*(1)C3-C8		0.022054175	0.567742612 Hartree
46	BD*(2)C3-C8		0.397304589	0.030657993 Hartree
47	BD*(1)C4-C5		0.013214432	0.588503463 Hartree
48	BD*(2)C4-C5		0.304886372	0.031285102 Hartree
49	BD*(1)C4-H14		0.015862434	0.481968377 Hartree
50	BD*(1)C5-C6		0.027168659	0.547558595 Hartree
51	BD*(1)C5-H13		0.013359144	0.445187178 Hartree
52	BD*(1)C6-C7		0.024829781	0.551396658 Hartree
53	BD*(2)C6-C7		0.386920102	0.021822733 Hartree
54	BD*(1)C6-O11		0.022358438	0.351339008 Hartree
55	BD*(1)C7-C8		0.012073564	0.586493113 Hartree
56	BD*(1)C7-H10		0.011996144	0.466806029 Hartree
57	BD*(1)C8-H9		0.012787521	0.462228918 Hartree
58	BD*(1)O11-H12		0.008119188	0.399542448 Hartree
59	RY(1)C1	1748	0.001390129	0.873095280 Hartree
60	RY(2)C1	1749	0.000720609	1.044066674 Hartree
61	RY(3)C1	1750	0.000301574	1.533999896 Hartree
62	RY(4)C1	1751	0.000102302	1.335417010 Hartree
63	RY(5)C1	1752	0.000017637	1.683627571 Hartree
64	RY(6)C1	1753	0.000013639	2.515218893 Hartree
65	RY(7)C1	1754	0.000010833	2.690528273 Hartree
66	RY(8)C1	1755	0.000001281	1.323563191 Hartree
67	RY(9)C1	1756	0.000001962	2.467801886 Hartree
68	RY(10)C1	1757	0.000001118	2.281304084 Hartree
69	RY(1)C2	1758	0.016324874	0.817467372 Hartree
70	RY(2)C2	1759	0.005337655	1.562864915 Hartree
71	RY(3)C2	1760	0.002115157	1.439658939 Hartree
72	RY(4)C2	1761	0.001793754	1.801992233 Hartree
73	RY(5)C2	1762	0.000749182	1.930553598 Hartree
74	RY(6)C2	1763	0.000710510	1.610586232 Hartree
75	RY(7)C2	1764	0.000202257	2.384523328 Hartree
76	RY(8)C2	1765	0.000046053	3.155856500 Hartree
77	RY(9)C2	1766	0.000041552	1.568293379 Hartree
78	RY(10)C2	1767	0.000002260	2.267995392 Hartree
79	RY(1)C3	1768	0.005026309	1.256832523 Hartree
80	RY(2)C3	1769	0.004657083	1.230314506 Hartree
81	RY(3)C3	1770	0.000687362	1.407996776 Hartree
82	RY(4)C3	1771	0.000647874	0.722154224 Hartree
83	RY(5)C3	1772	0.000620674	1.921773622 Hartree
84	RY(6)C3	1773	0.000254456	1.897242503 Hartree
85	RY(7)C3	1774	0.000115797	2.365411395 Hartree
86	RY(8)C3	1775	0.000059034	3.524027762 Hartree
87	RY(9)C3	1776	0.000022910	2.764789647 Hartree
88	RY(10)C3	1777	0.000002701	2.343310049 Hartree
89	RY(1)C4	1778	0.005382455	1.232244571 Hartree
90	RY(2)C4	1779	0.003323745	0.809649935 Hartree
91	RY(3)C4	1780	0.000783214	1.809613862 Hartree
92	RY(4)C4	1781	0.000326787	0.835745322 Hartree
93	RY(5)C4	1782	0.000225650	1.251874711 Hartree
94	RY(6)C4	1783	0.000095638	2.318690271 Hartree
95	RY(7)C4	1784	0.000035348	3.883902772 Hartree
96	RY(8)C4	1785	0.000023606	2.427561813 Hartree
97	RY(9)C4	1786	0.000008273	1.715650637 Hartree
98	RY(10)C4	1787	0.000004818	2.321905357 Hartree
99	RY(1)C5	1788	0.004075922	1.200444400 Hartree
100	RY(2)C5	1789	0.002397201	0.783513996 Hartree
101	RY(3)C5	1790	0.000536474	1.904620232 Hartree
102	RY(4)C5	1791	0.000429058	0.696155911 Hartree
103	RY(5)C5	1792	0.000267090	1.298117099 Hartree
104	RY(6)C5	1793	0.000100486	2.378349269 Hartree
105	RY(7)C5	1794	0.000062900	3.217310808 Hartree
106	RY(8)C5	1795	0.000017492	2.902861727 Hartree
107	RY(9)C5	1796	0.000016689	1.737254566 Hartree
108	RY(10)C5	1797	0.000001602	2.334747651 Hartree
109	RY(1)C6	1798	0.006335624	0.918050814 Hartree
110	RY(2)C6	1799	0.002659777	1.221309721 Hartree
111	RY(3)C6	1800	0.002054022	1.944052234 Hartree
112	RY(4)C6	1801	0.001383303	1.953761332 Hartree
113	RY(5)C6	1802	0.000813858	1.917488511 Hartree
114	RY(6)C6	1803	0.000522002	1.922480328 Hartree
115	RY(7)C6	1804	0.000160148	0.651703124 Hartree
116	RY(8)C6	1805	0.000133266	2.472750437 Hartree
117	RY(9)C6	1806	0.000026188	3.331788011 Hartree
118	RY(10)C6	1807	0.000000658	2.338911074 Hartree
119	RY(1)C7	1808	0.004693950	1.216692188 Hartree
120	RY(2)C7	1809	0.002746483	0.772046427 Hartree
121	RY(3)C7	1810	0.000670741	0.667015665 Hartree
122	RY(4)C7	1811	0.000490012	1.902249208 Hartree
123	RY(5)C7	1812	0.000250867	1.139771221 Hartree
124	RY(6)C7	1813	0.000088886	2.408826869 Hartree
125	RY(7)C7	1814	0.000042346	3.944430855 Hartree
126	RY(8)C7	1815	0.000027072	1.780524818 Hartree
127	RY(9)C7	1816	0.000010356	2.246396673 Hartree
128	RY(10)C7	1817	0.000002746	2.394029821 Hartree
129	RY(1)C8	1818	0.004252205	1.273147383 Hartree
130	RY(2)C8	1819	0.001939697	0.844351265 Hartree
131	RY(3)C8	1820	0.000870240	1.848792134 Hartree
132	RY(4)C8	1821	0.000360071	0.776553847 Hartree
133	RY(5)C8	1822	0.000123355	1.206485092 Hartree
134	RY(6)C8	1823	0.000097957	2.430553437 Hartree
135	RY(7)C8	1824	0.000034185	3.412088005 Hartree
136	RY(8)C8	1825	0.000022951	2.751664401 Hartree
137	RY(9)C8	1826	0.000015113	1.727820804 Hartree
138	RY(10)C8	1827	0.000004238	2.351819613 Hartree
139	RY(1)H9	1828	0.000822659	0.640104410 Hartree
140	RY(1)H10	1829	0.001041257	0.585642170 Hartree
141	RY(1)O11	1830	0.001236385	1.003397925 Hartree
142	RY(2)O11	1831	0.001179091	1.216072333 Hartree
143	RY(3)O11	1832	0.000081952	1.827098803 Hartree
144	RY(4)O11	1833	0.000034362	1.578709735 Hartree
145	RY(5)O11	1834	0.000015693	1.719312813 Hartree
146	RY(6)O11	1835	0.000014069	1.962929281 Hartree
147	RY(7)O11	1836	0.000004957	2.418855465 Hartree
148	RY(8)O11	1837	0.000003603	1.865346801 Hartree
149	RY(9)O11	1838	0.000000531	3.438065386 Hartree
150	RY(10)O11	1839	0.000001222	2.344022378 Hartree
151	RY(1)H12	1840	0.001408375	0.636768913 Hartree
152	RY(1)H13	1841	0.000993729	0.589446427 Hartree
153	RY(1)H14	1842	0.001880443	0.612038523 Hartree
154	RY(1)O15	1843	0.002069902	1.180798208 Hartree
155	RY(2)O15	1844	0.000412856	1.038805840 Hartree
156	RY(3)O15	1845	0.000143225	1.757945275 Hartree
157	RY(4)O15	1846	0.000043766	1.571135694 Hartree
158	RY(5)O15	1847	0.000036590	3.073639855 Hartree
159	RY(6)O15	1848	0.000017537	2.075525188 Hartree
160	RY(7)O15	1849	0.000008429	1.823300761 Hartree
161	RY(8)O15	1850	0.000001091	2.012489909 Hartree
162	RY(9)O15	1851	0.000001753	2.017582965 Hartree
163	RY(10)O15	1852	0.000000538	3.087531353 Hartree
164	RY(1)H16	1853	0.001572113	0.653976521 Hartree
165	RY(1)H17	1854	0.000753420	0.674930944 Hartree
166	RY(1)H18	1855	0.000753420	0.674930944 Hartree

Quote

THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE

WebMO Job Summary

114013: C8H8O2 4'-hydroxyacetophenone, 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

Quote