WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₈H₇O₂(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-459.508424508 Hartree
Dipole Moment	7.0921 Debye
Server	short (2750747)
CPU time	85.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.5379076	0.11801189475
b	0.7572760	0.02526000838
c	0.6262300	0.02088878433

Molecular Orbitals

Display Range		- / 164
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-18.97975 Hartree
2	-	2	-18.88554 Hartree
3	-	2	-10.13280 Hartree
4	-	2	-10.07141 Hartree
5	-	2	-10.06432 Hartree
6	-	2	-10.04980 Hartree
7	-	2	-10.04365 Hartree
8	-	2	-10.04005 Hartree
9	-	2	-10.02852 Hartree
10	-	2	-10.02714 Hartree
11	-	2	-0.85376 Hartree
12	-	2	-0.70081 Hartree
13	-	2	-0.66066 Hartree
14	-	2	-0.61699 Hartree
15	-	2	-0.57945 Hartree
16	-	2	-0.55448 Hartree
17	-	2	-0.44395 Hartree
18	-	2	-0.44305 Hartree
19	-	2	-0.39189 Hartree
20	-	2	-0.33721 Hartree
21	-	2	-0.31595 Hartree
22	-	2	-0.30252 Hartree
23	-	2	-0.29452 Hartree
24	-	2	-0.28140 Hartree
25	-	2	-0.26365 Hartree
26	-	2	-0.25602 Hartree
27	-	2	-0.22755 Hartree
28	-	2	-0.21853 Hartree
29	-	2	-0.19024 Hartree
30	-	2	-0.18791 Hartree
31	-	2	-0.14229 Hartree
32	-	2	-0.10879 Hartree
33	-	2	-0.09851 Hartree
34	-	2	-0.09278 Hartree
35	-	2	-0.01601 Hartree
36	-	2	-0.00855 Hartree
37	-	0	0.10576 Hartree
38	-	0	0.14950 Hartree
39	-	0	0.20661 Hartree
40	-	0	0.21550 Hartree
41	-	0	0.25641 Hartree
42	-	0	0.26511 Hartree
43	-	0	0.28672 Hartree
44	-	0	0.28938 Hartree
45	-	0	0.31285 Hartree
46	-	0	0.32743 Hartree
47	-	0	0.33313 Hartree
48	-	0	0.33565 Hartree
49	-	0	0.37309 Hartree
50	-	0	0.40710 Hartree
51	-	0	0.42483 Hartree
52	-	0	0.46470 Hartree
53	-	0	0.47848 Hartree
54	-	0	0.50673 Hartree
55	-	0	0.51904 Hartree
56	-	0	0.63905 Hartree
57	-	0	0.65963 Hartree
58	-	0	0.66539 Hartree
59	-	0	0.67099 Hartree
60	-	0	0.68877 Hartree
61	-	0	0.70744 Hartree
62	-	0	0.72644 Hartree
63	-	0	0.73271 Hartree
64	-	0	0.73869 Hartree
65	-	0	0.74153 Hartree
66	-	0	0.75502 Hartree
67	-	0	0.77216 Hartree
68	-	0	0.78404 Hartree
69	-	0	0.80278 Hartree
70	-	0	0.81205 Hartree
71	-	0	0.83070 Hartree
72	-	0	0.83099 Hartree
73	-	0	0.87364 Hartree
74	-	0	0.88552 Hartree
75	-	0	0.93495 Hartree
76	-	0	0.94824 Hartree
77	-	0	0.97333 Hartree
78	-	0	0.98541 Hartree
79	-	0	0.99927 Hartree
80	-	0	1.00778 Hartree
81	-	0	1.01067 Hartree
82	-	0	1.04180 Hartree
83	-	0	1.04640 Hartree
84	-	0	1.06676 Hartree
85	-	0	1.08538 Hartree
86	-	0	1.12199 Hartree
87	-	0	1.13580 Hartree
88	-	0	1.15913 Hartree
89	-	0	1.16282 Hartree
90	-	0	1.21280 Hartree
91	-	0	1.22686 Hartree
92	-	0	1.24176 Hartree
93	-	0	1.26878 Hartree
94	-	0	1.29696 Hartree
95	-	0	1.30960 Hartree
96	-	0	1.35453 Hartree
97	-	0	1.38371 Hartree
98	-	0	1.41481 Hartree
99	-	0	1.44773 Hartree
100	-	0	1.48533 Hartree
101	-	0	1.53917 Hartree
102	-	0	1.56009 Hartree
103	-	0	1.57360 Hartree
104	-	0	1.58849 Hartree
105	-	0	1.60397 Hartree
106	-	0	1.62174 Hartree
107	-	0	1.63264 Hartree
108	-	0	1.66655 Hartree
109	-	0	1.76249 Hartree
110	-	0	1.77164 Hartree
111	-	0	1.81822 Hartree
112	-	0	1.91339 Hartree
113	-	0	1.91408 Hartree
114	-	0	1.94417 Hartree
115	-	0	1.95136 Hartree
116	-	0	1.98519 Hartree
117	-	0	1.99279 Hartree
118	-	0	2.06170 Hartree
119	-	0	2.07550 Hartree
120	-	0	2.07954 Hartree
121	-	0	2.10372 Hartree
122	-	0	2.11799 Hartree
123	-	0	2.12196 Hartree
124	-	0	2.13714 Hartree
125	-	0	2.16894 Hartree
126	-	0	2.18030 Hartree
127	-	0	2.20423 Hartree
128	-	0	2.21267 Hartree
129	-	0	2.28126 Hartree
130	-	0	2.28585 Hartree
131	-	0	2.36152 Hartree
132	-	0	2.36303 Hartree
133	-	0	2.39942 Hartree
134	-	0	2.43508 Hartree
135	-	0	2.43749 Hartree
136	-	0	2.44156 Hartree
137	-	0	2.50278 Hartree
138	-	0	2.52552 Hartree
139	-	0	2.59641 Hartree
140	-	0	2.59976 Hartree
141	-	0	2.66660 Hartree
142	-	0	2.68585 Hartree
143	-	0	2.74133 Hartree
144	-	0	2.76912 Hartree
145	-	0	2.77950 Hartree
146	-	0	2.83783 Hartree
147	-	0	2.88114 Hartree
148	-	0	2.95234 Hartree
149	-	0	3.01867 Hartree
150	-	0	3.07858 Hartree
151	-	0	3.10821 Hartree
152	-	0	3.13765 Hartree
153	-	0	3.26464 Hartree
154	-	0	3.50403 Hartree
155	-	0	4.04824 Hartree
156	-	0	4.08572 Hartree
157	-	0	4.20624 Hartree
158	-	0	4.26327 Hartree
159	-	0	4.29239 Hartree
160	-	0	4.33932 Hartree
161	-	0	4.47954 Hartree
162	-	0	4.50302 Hartree
163	-	0	4.65567 Hartree
164	-	0	4.88057 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.75250
2	C	0.52547
3	C	-0.23022
4	C	-0.22750
5	C	-0.30949
6	C	0.30106
7	C	-0.30546
8	C	-0.20396
9	H	0.23244
10	H	0.22458
11	O	-0.75513
12	H	0.22277
13	H	0.20814
14	O	-0.63503
15	H	0.23587
16	H	0.23448
17	H	0.23448

Natural Atomic Orbitals

Display Range		- / 164
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999369501	-9.942063733 Hartree
2	C1 Val(2S)	1.128175604	-0.158645893 Hartree
3	C1 Ryd(3S)	0.000257510	1.414356067 Hartree
4	C1 Ryd(4S)	0.000008285	4.336349636 Hartree
5	C1 Val(2p)	1.161412367	0.020693724 Hartree
6	C1 Ryd(3p)	0.001045255	0.658317568 Hartree
7	C1 Val(2p)	1.221017389	0.022862213 Hartree
8	C1 Ryd(3p)	0.001626275	0.839803507 Hartree
9	C1 Val(2p)	1.236251905	0.022740009 Hartree
10	C1 Ryd(3p)	0.000083739	0.738377127 Hartree
11	C1 Ryd(3d)	0.000619161	2.251533223 Hartree
12	C1 Ryd(3d)	0.000951186	2.225448717 Hartree
13	C1 Ryd(3d)	0.000271218	1.947980081 Hartree
14	C1 Ryd(3d)	0.000748770	2.318771673 Hartree
15	C1 Ryd(3d)	0.000657272	2.255753675 Hartree
16	C2 Cor(1S)	1.999333971	-10.015276165 Hartree
17	C2 Val(2S)	0.876273988	-0.053618400 Hartree
18	C2 Ryd(3S)	0.003713540	1.317798209 Hartree
19	C2 Ryd(4S)	0.000137208	3.997994323 Hartree
20	C2 Val(2p)	0.828053293	0.123134529 Hartree
21	C2 Ryd(3p)	0.014912985	1.064907896 Hartree
22	C2 Val(2p)	0.949051716	0.113712528 Hartree
23	C2 Ryd(3p)	0.007752662	0.908641614 Hartree
24	C2 Val(2p)	0.787178353	0.029864952 Hartree
25	C2 Ryd(3p)	0.002060097	0.764672560 Hartree
26	C2 Ryd(3d)	0.001649806	2.646584455 Hartree
27	C2 Ryd(3d)	0.001046740	2.240561380 Hartree
28	C2 Ryd(3d)	0.000901035	2.084409289 Hartree
29	C2 Ryd(3d)	0.002197317	2.613152268 Hartree
30	C2 Ryd(3d)	0.000264416	2.461786265 Hartree
31	C3 Cor(1S)	1.998948487	-9.896508983 Hartree
32	C3 Val(2S)	0.909496719	-0.004590374 Hartree
33	C3 Ryd(3S)	0.001043541	1.172671509 Hartree
34	C3 Ryd(4S)	0.000044130	4.385977015 Hartree
35	C3 Val(2p)	1.094321426	0.101998910 Hartree
36	C3 Ryd(3p)	0.005629907	1.245725353 Hartree
37	C3 Val(2p)	1.070988437	0.092326904 Hartree
38	C3 Ryd(3p)	0.004839182	1.339922540 Hartree
39	C3 Val(2p)	1.141179366	0.049081248 Hartree
40	C3 Ryd(3p)	0.001115623	0.853503975 Hartree
41	C3 Ryd(3d)	0.000649774	2.635706436 Hartree
42	C3 Ryd(3d)	0.000534870	2.077171884 Hartree
43	C3 Ryd(3d)	0.000305375	2.041477743 Hartree
44	C3 Ryd(3d)	0.000772108	2.573993414 Hartree
45	C3 Ryd(3d)	0.000353286	2.474324699 Hartree
46	C4 Cor(1S)	1.999090340	-9.905144553 Hartree
47	C4 Val(2S)	0.961430517	-0.025839226 Hartree
48	C4 Ryd(3S)	0.000375248	1.292428783 Hartree
49	C4 Ryd(4S)	0.000053060	4.250864437 Hartree
50	C4 Val(2p)	1.143932169	0.099560636 Hartree
51	C4 Ryd(3p)	0.004167664	1.159359000 Hartree
52	C4 Val(2p)	1.101028092	0.100867490 Hartree
53	C4 Ryd(3p)	0.003137393	1.036836906 Hartree
54	C4 Val(2p)	1.010641282	0.040624034 Hartree
55	C4 Ryd(3p)	0.000702945	0.772221087 Hartree
56	C4 Ryd(3d)	0.000919454	2.511206416 Hartree
57	C4 Ryd(3d)	0.000310714	1.989974611 Hartree
58	C4 Ryd(3d)	0.000659723	2.039792879 Hartree
59	C4 Ryd(3d)	0.000614313	2.564488353 Hartree
60	C4 Ryd(3d)	0.000440761	2.441218351 Hartree
61	C5 Cor(1S)	1.999007752	-9.886244721 Hartree
62	C5 Val(2S)	0.981429784	-0.023284882 Hartree
63	C5 Ryd(3S)	0.000838911	1.195172824 Hartree
64	C5 Ryd(4S)	0.000059350	4.363883875 Hartree
65	C5 Val(2p)	1.173349809	0.101573145 Hartree
66	C5 Ryd(3p)	0.004597702	1.158807929 Hartree
67	C5 Val(2p)	1.075712639	0.122470737 Hartree
68	C5 Ryd(3p)	0.005357069	0.994425781 Hartree
69	C5 Val(2p)	1.065070592	0.054095223 Hartree
70	C5 Ryd(3p)	0.001362723	0.785262420 Hartree
71	C5 Ryd(3d)	0.000819283	2.520504488 Hartree
72	C5 Ryd(3d)	0.000285582	1.996585388 Hartree
73	C5 Ryd(3d)	0.000430349	2.058549405 Hartree
74	C5 Ryd(3d)	0.000738788	2.542910428 Hartree
75	C5 Ryd(3d)	0.000434646	2.454745245 Hartree
76	C6 Cor(1S)	1.998701035	-9.939723579 Hartree
77	C6 Val(2S)	0.893704921	0.007659868 Hartree
78	C6 Ryd(3S)	0.000562810	1.547822556 Hartree
79	C6 Ryd(4S)	0.000065677	4.014581792 Hartree
80	C6 Val(2p)	1.034290693	0.153954615 Hartree
81	C6 Ryd(3p)	0.007810447	1.068168921 Hartree
82	C6 Val(2p)	0.845387063	0.141608815 Hartree
83	C6 Ryd(3p)	0.011006649	1.094067831 Hartree
84	C6 Val(2p)	0.899102345	0.082322283 Hartree
85	C6 Ryd(3p)	0.002727989	0.834812198 Hartree
86	C6 Ryd(3d)	0.001930581	2.608728112 Hartree
87	C6 Ryd(3d)	0.000419111	2.094146129 Hartree
88	C6 Ryd(3d)	0.001772824	2.081500997 Hartree
89	C6 Ryd(3d)	0.001070225	2.579276187 Hartree
90	C6 Ryd(3d)	0.000383337	2.483416391 Hartree
91	C7 Cor(1S)	1.999004749	-9.885249222 Hartree
92	C7 Val(2S)	0.984361051	-0.022908085 Hartree
93	C7 Ryd(3S)	0.000710835	1.192324155 Hartree
94	C7 Ryd(4S)	0.000060602	4.370011571 Hartree
95	C7 Val(2p)	1.172173862	0.103628799 Hartree
96	C7 Ryd(3p)	0.004289106	1.163926171 Hartree
97	C7 Val(2p)	1.078913555	0.123896140 Hartree
98	C7 Ryd(3p)	0.005205797	0.995966827 Hartree
99	C7 Val(2p)	1.056885083	0.055967417 Hartree
100	C7 Ryd(3p)	0.001111099	0.787633012 Hartree
101	C7 Ryd(3d)	0.000837219	2.522278662 Hartree
102	C7 Ryd(3d)	0.000289162	1.998026364 Hartree
103	C7 Ryd(3d)	0.000448026	2.059608860 Hartree
104	C7 Ryd(3d)	0.000737473	2.543529093 Hartree
105	C7 Ryd(3d)	0.000433763	2.454550047 Hartree
106	C8 Cor(1S)	1.999087764	-9.899341491 Hartree
107	C8 Val(2S)	0.966705721	-0.019756524 Hartree
108	C8 Ryd(3S)	0.000488106	1.284648029 Hartree
109	C8 Ryd(4S)	0.000051424	4.272346348 Hartree
110	C8 Val(2p)	1.155151389	0.105517257 Hartree
111	C8 Ryd(3p)	0.004614174	1.157725333 Hartree
112	C8 Val(2p)	1.091860629	0.113638204 Hartree
113	C8 Ryd(3p)	0.004884866	1.010884137 Hartree
114	C8 Val(2p)	0.977365203	0.050687160 Hartree
115	C8 Ryd(3p)	0.000866535	0.776548249 Hartree
116	C8 Ryd(3d)	0.000890538	2.516807843 Hartree
117	C8 Ryd(3d)	0.000316421	1.996390257 Hartree
118	C8 Ryd(3d)	0.000624549	2.047614616 Hartree
119	C8 Ryd(3d)	0.000628223	2.559491987 Hartree
120	C8 Ryd(3d)	0.000429179	2.445975860 Hartree
121	H9 Val(1S)	0.765579051	0.239976952 Hartree
122	H9 Ryd(2S)	0.001981577	0.726677312 Hartree
123	H10 Val(1S)	0.773451019	0.241252986 Hartree
124	H10 Ryd(2S)	0.001967845	0.724999504 Hartree
125	O11 Cor(1S)	1.999927330	-18.696633402 Hartree
126	O11 Val(2S)	1.826672363	-0.663336932 Hartree
127	O11 Ryd(3S)	0.000600150	1.870414079 Hartree
128	O11 Ryd(4S)	0.000022918	3.683403552 Hartree
129	O11 Val(2p)	1.948604388	-0.006852939 Hartree
130	O11 Ryd(3p)	0.000782057	1.300859816 Hartree
131	O11 Val(2p)	1.350835804	0.010429061 Hartree
132	O11 Ryd(3p)	0.000062491	1.322441076 Hartree
133	O11 Val(2p)	1.624564113	0.003908047 Hartree
134	O11 Ryd(3p)	0.000500221	1.215995172 Hartree
135	O11 Ryd(3d)	0.000607370	2.401992635 Hartree
136	O11 Ryd(3d)	0.000003667	2.085043391 Hartree
137	O11 Ryd(3d)	0.000905839	2.192634662 Hartree
138	O11 Ryd(3d)	0.000826728	2.637586459 Hartree
139	O11 Ryd(3d)	0.000214949	2.257327899 Hartree
140	H12 Val(1S)	0.775206659	0.237635533 Hartree
141	H12 Ryd(2S)	0.002024609	0.722707526 Hartree
142	H13 Val(1S)	0.790674037	0.209321822 Hartree
143	H13 Ryd(2S)	0.001182229	0.764462787 Hartree
144	O14 Cor(1S)	1.999822597	-18.729069055 Hartree
145	O14 Val(2S)	1.720160752	-0.740245451 Hartree
146	O14 Ryd(3S)	0.000331473	1.884028732 Hartree
147	O14 Ryd(4S)	0.000057087	3.658684541 Hartree
148	O14 Val(2p)	1.647557154	-0.127429162 Hartree
149	O14 Ryd(3p)	0.000664184	1.367814898 Hartree
150	O14 Val(2p)	1.817564236	-0.109161155 Hartree
151	O14 Ryd(3p)	0.001631094	1.346036946 Hartree
152	O14 Val(2p)	1.435327541	-0.086443271 Hartree
153	O14 Ryd(3p)	0.000819347	1.155323658 Hartree
154	O14 Ryd(3d)	0.003408071	2.407237198 Hartree
155	O14 Ryd(3d)	0.002701980	1.997525612 Hartree
156	O14 Ryd(3d)	0.000785435	1.980741118 Hartree
157	O14 Ryd(3d)	0.003167365	2.250663768 Hartree
158	O14 Ryd(3d)	0.001028867	2.171292532 Hartree
159	H15 Val(1S)	0.761804940	0.196237901 Hartree
160	H15 Ryd(2S)	0.002323093	0.746361249 Hartree
161	H16 Val(1S)	0.764415830	0.183104355 Hartree
162	H16 Ryd(2S)	0.001105225	0.773024937 Hartree
163	H17 Val(1S)	0.764415830	0.183104355 Hartree
164	H17 Ryd(2S)	0.001105225	0.773024937 Hartree

Natural Hybrid Orbitals

Display Range		- / 164
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.67%)p2.75(73.28%)d0.00(0.05%)	1.070829619	-0.009577544 Hartree
2	BD(1)C2(C1) 2s(34.05%)p1.94(65.89%)d0.00(0.06%)	0.972339703	0.020522045 Hartree
3	BD(1)C1(H15) 1s(24.84%)p3.02(75.10%)d0.00(0.06%)	1.234106034	-0.020368190 Hartree
4	BD(1)H15(C1) 15s(100.00%)	0.761802713	0.197240181 Hartree
5	BD(1)C1(H16) 1s(24.23%)p3.13(75.71%)d0.00(0.06%)	1.222678833	-0.024199927 Hartree
6	BD(1)H16(C1) 16s(100.00%)	0.764415129	0.183668854 Hartree
7	BD(1)C1(H17) 1s(24.23%)p3.13(75.71%)d0.00(0.06%)	1.222678833	-0.024199927 Hartree
8	BD(1)H17(C1) 17s(100.00%)	0.764415129	0.183668854 Hartree
9	BD(1)C2(C3) 2s(36.17%)p1.76(63.78%)d0.00(0.05%)	0.994632574	0.044831178 Hartree
10	BD(1)C3(C2) 3s(29.67%)p2.37(70.29%)d0.00(0.04%)	1.047386979	0.033388871 Hartree
11	BD(1)C2(O14) 2s(29.66%)p2.37(70.22%)d0.00(0.12%)	0.693481969	0.140281255 Hartree
12	BD(1)O14(C2) 14s(38.80%)p1.57(60.90%)d0.01(0.30%)	1.312666805	-0.323902372 Hartree
13	BD(2)C2(O14) 2s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.787789162	0.031324410 Hartree
14	BD(2)O14(C2) 14s(0.00%)p1.00(99.75%)d0.00(0.25%)	1.438786053	-0.087097233 Hartree
15	BD(1)C3(C4) 3s(34.76%)p1.88(65.20%)d0.00(0.04%)	1.009972836	0.084557326 Hartree
16	BD(1)C4(C3) 4s(34.96%)p1.86(64.99%)d0.00(0.04%)	0.988390962	0.095519017 Hartree
17	BD(1)C3(C8) 3s(35.55%)p1.81(64.41%)d0.00(0.04%)	1.019346942	0.081370518 Hartree
18	BD(1)C8(C3) 8s(34.71%)p1.88(65.25%)d0.00(0.05%)	0.976773424	0.105351012 Hartree
19	BD(1)C4(C5) 4s(35.62%)p1.81(64.34%)d0.00(0.04%)	1.014868633	0.086096529 Hartree
20	BD(1)C5(C4) 5s(34.49%)p1.90(65.47%)d0.00(0.04%)	0.980934278	0.106549516 Hartree
21	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.010906036	0.039927362 Hartree
22	BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.065778114	0.053202278 Hartree
23	BD(1)C4(H13) 4s(29.35%)p2.40(70.59%)d0.00(0.06%)	1.206115024	0.007942808 Hartree
24	BD(1)H13(C4) 13s(100.00%)	0.790672695	0.210027513 Hartree
25	BD(1)C5(C6) 5s(35.38%)p1.83(64.57%)d0.00(0.05%)	1.033125136	0.086720177 Hartree
26	BD(1)C6(C5) 6s(36.74%)p1.72(63.20%)d0.00(0.06%)	0.980278028	0.114795158 Hartree
27	BD(1)C5(H12) 5s(30.08%)p2.32(69.87%)d0.00(0.05%)	1.220623148	0.025130316 Hartree
28	BD(1)H12(C5) 12s(100.00%)	0.775201481	0.239039372 Hartree
29	BD(1)C6(C7) 6s(36.84%)p1.71(63.11%)d0.00(0.06%)	0.983063784	0.114299874 Hartree
30	BD(1)C7(C6) 7s(35.19%)p1.84(64.76%)d0.00(0.05%)	1.031032727	0.088485187 Hartree
31	BD(1)C6(O11) 6s(26.18%)p2.82(73.73%)d0.00(0.09%)	0.814114469	0.087848753 Hartree
32	BD(1)O11(C6) 11s(20.32%)p3.92(79.59%)d0.00(0.08%)	1.192054866	-0.086608624 Hartree
33	BD(2)C6(O11) 6s(0.00%)p1.00(99.87%)d0.00(0.13%)	0.896847560	0.080906285 Hartree
34	BD(2)O11(C6) 11s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.625401419	0.003904405 Hartree
35	BD(1)C7(C8) 7s(34.56%)p1.89(65.40%)d0.00(0.04%)	0.986346973	0.106642932 Hartree
36	BD(1)C8(C7) 8s(35.25%)p1.84(64.72%)d0.00(0.04%)	1.007975094	0.094385700 Hartree
37	BD(2)C7(C8) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.057611928	0.054912426 Hartree
38	BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.977626215	0.049848458 Hartree
39	BD(1)C7(H10) 7s(30.19%)p2.31(69.75%)d0.00(0.05%)	1.222146562	0.026660537 Hartree
40	BD(1)H10(C7) 10s(100.00%)	0.773445761	0.242669941 Hartree
41	BD(1)C8(H9) 8s(30.00%)p2.33(69.94%)d0.00(0.06%)	1.232085940	0.014995913 Hartree
42	BD(1)H9(C8) 9s(100.00%)	0.765570087	0.241819574 Hartree
43	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999368990	-9.942045810 Hartree
44	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999335337	-10.015322823 Hartree
45	CR(1)C3 s(100.00%)	1.998947192	-9.897009866 Hartree
46	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999093576	-9.905454166 Hartree
47	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999009687	-9.886747044 Hartree
48	CR(1)C6 s(100.00%)p0.00(0.00%)	1.998706596	-9.939987708 Hartree
49	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999006802	-9.885755036 Hartree
50	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999091099	-9.899639106 Hartree
51	CR(1)O11 s(100.00%)p0.00(0.00%)	1.999926956	-18.697170571 Hartree
52	CR(1)O14 s(100.00%)p0.00(0.00%)	1.999821349	-18.730247685 Hartree
53	LP(1)C3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.141284544	0.048251112 Hartree
54	LP(1)O11 s(79.70%)p0.25(20.29%)d0.00(0.00%)	1.987077407	-0.561538165 Hartree
55	LP(2)O11 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.949180293	-0.007156625 Hartree
56	LP(1)O14 s(61.11%)p0.64(38.86%)d0.00(0.03%)	1.979186152	-0.549004360 Hartree
57	LP(2)O14 s(0.06%)p99.99(99.78%)d2.57(0.16%)	1.901392581	-0.101852690 Hartree
58	RY*(1)C1 s(0.03%)p99.99(92.30%)d99.99(7.67%)	0.001483506	0.985753501 Hartree
59	RY*(2)C1 s(25.79%)p2.59(66.71%)d0.29(7.50%)	0.000866688	1.004978753 Hartree
60	RY*(3)C1 s(0.00%)p1.00(15.10%)d5.62(84.90%)	0.000295007	1.907147822 Hartree
61	RY*(4)C1 s(28.24%)p1.12(31.69%)d1.42(40.06%)	0.000102929	1.487708586 Hartree
62	RY*(5)C1 s(0.00%)p1.00(49.24%)d1.03(50.76%)	0.000038010	1.391659350 Hartree
63	RY*(6)C1 s(36.64%)p0.13(4.61%)d1.60(58.75%)	0.000012072	1.836847503 Hartree
64	RY*(7)C1 s(13.48%)p0.29(3.88%)d6.13(82.64%)	0.000018247	2.254446932 Hartree
65	RY*(8)C1 s(0.00%)p1.00(35.74%)d1.80(64.26%)	0.000001795	1.607761482 Hartree
66	RY*(9)C1 s(95.73%)p0.01(0.68%)d0.04(3.59%)	0.000006027	4.251211358 Hartree
67	RY*(10)C1 s(0.12%)p2.04(0.25%)d99.99(99.62%)	0.000008846	2.245153706 Hartree
68	RY*(1)C2 s(10.85%)p8.18(88.68%)d0.04(0.48%)	0.015625345	0.930406505 Hartree
69	RY*(2)C2 s(0.18%)p99.99(75.46%)d99.99(24.36%)	0.005385122	1.401536555 Hartree
70	RY*(3)C2 s(0.00%)p1.00(43.00%)d1.33(57.00%)	0.001958746	1.635638074 Hartree
71	RY*(4)C2 s(1.50%)p15.77(23.67%)d49.83(74.82%)	0.001507595	2.261422846 Hartree
72	RY*(5)C2 s(0.00%)p1.00(41.70%)d1.40(58.30%)	0.001370329	1.591310714 Hartree
73	RY*(6)C2 s(59.68%)p0.10(6.06%)d0.57(34.27%)	0.000776188	1.758931078 Hartree
74	RY*(7)C2 s(47.91%)p0.06(2.76%)d1.03(49.33%)	0.000175704	2.230450674 Hartree
75	RY*(8)C2 s(65.11%)p0.05(3.43%)d0.48(31.46%)	0.000074818	3.834802378 Hartree
76	RY*(9)C2 s(0.00%)p1.00(15.47%)d5.47(84.53%)	0.000067989	1.861234982 Hartree
77	RY*(10)C2 s(14.90%)p0.00(0.04%)d5.71(85.05%)	0.000006548	2.570955832 Hartree
78	RY*(1)C3 s(2.78%)p34.54(95.93%)d0.46(1.29%)	0.005327831	1.277213448 Hartree
79	RY*(2)C3 s(0.70%)p99.99(93.28%)d8.66(6.03%)	0.005085652	1.453156682 Hartree
80	RY*(3)C3 s(0.00%)p1.00(94.06%)d0.06(5.94%)	0.001070988	0.926902806 Hartree
81	RY*(4)C3 s(84.91%)p0.02(1.73%)d0.16(13.36%)	0.000760091	1.371670221 Hartree
82	RY*(5)C3 s(0.00%)p1.00(0.20%)d99.99(99.80%)	0.000531231	2.075000049 Hartree
83	RY*(6)C3 s(0.00%)p1.00(5.74%)d16.41(94.26%)	0.000248470	1.971080883 Hartree
84	RY*(7)C3 s(11.84%)p0.28(3.31%)d7.17(84.85%)	0.000124505	2.387097045 Hartree
85	RY*(8)C3 s(5.50%)p0.95(5.22%)d16.24(89.28%)	0.000073752	2.547559412 Hartree
86	RY*(9)C3 s(62.85%)p0.01(0.56%)d0.58(36.59%)	0.000052065	3.750587983 Hartree
87	RY*(10)C3 s(31.45%)p0.00(0.06%)d2.18(68.48%)	0.000009155	3.031955782 Hartree
88	RY*(1)C4 s(0.09%)p99.99(92.29%)d89.65(7.62%)	0.003907573	1.405975302 Hartree
89	RY*(2)C4 s(0.05%)p99.99(97.89%)d41.33(2.06%)	0.002369248	0.968905893 Hartree
90	RY*(3)C4 s(0.00%)p1.00(20.98%)d3.77(79.02%)	0.001046458	1.804823073 Hartree
91	RY*(4)C4 s(0.00%)p1.00(72.09%)d0.39(27.91%)	0.000346526	1.105156491 Hartree
92	RY*(5)C4 s(99.34%)p0.00(0.09%)d0.01(0.58%)	0.000243134	1.188997879 Hartree
93	RY*(6)C4 s(2.20%)p0.84(1.85%)d43.56(95.95%)	0.000097263	2.561611948 Hartree
94	RY*(7)C4 s(23.53%)p0.26(6.02%)d2.99(70.45%)	0.000059535	2.744504071 Hartree
95	RY*(8)C4 s(53.75%)p0.03(1.82%)d0.83(44.43%)	0.000031673	3.568608435 Hartree
96	RY*(9)C4 s(0.00%)p1.00(6.96%)d13.36(93.04%)	0.000015643	1.892705686 Hartree
97	RY*(10)C4 s(21.11%)p0.01(0.13%)d3.73(78.77%)	0.000012392	2.803138876 Hartree
98	RY*(1)C5 s(4.49%)p20.36(91.48%)d0.90(4.03%)	0.004447281	1.364497922 Hartree
99	RY*(2)C5 s(2.63%)p36.28(95.50%)d0.71(1.87%)	0.003563618	0.924039957 Hartree
100	RY*(3)C5 s(0.00%)p1.00(96.55%)d0.04(3.45%)	0.000919162	0.823300601 Hartree
101	RY*(4)C5 s(60.08%)p0.06(3.90%)d0.60(36.02%)	0.000470794	1.678975900 Hartree
102	RY*(5)C5 s(0.00%)p1.00(2.52%)d38.69(97.48%)	0.000420892	2.063058263 Hartree
103	RY*(6)C5 s(29.70%)p0.07(2.14%)d2.29(68.15%)	0.000095608	2.228055025 Hartree
104	RY*(7)C5 s(46.15%)p0.04(1.72%)d1.13(52.13%)	0.000049715	3.403480299 Hartree
105	RY*(8)C5 s(0.00%)p1.00(0.97%)d99.99(99.03%)	0.000031077	1.954931293 Hartree
106	RY*(9)C5 s(50.50%)p0.09(4.70%)d0.89(44.80%)	0.000015032	3.090264263 Hartree
107	RY*(10)C5 s(6.49%)p0.10(0.65%)d14.31(92.86%)	0.000011436	2.523998517 Hartree
108	RY*(1)C6 s(0.59%)p99.99(95.93%)d5.93(3.48%)	0.009040617	1.138208880 Hartree
109	RY*(2)C6 s(0.00%)p1.00(94.20%)d0.06(5.80%)	0.007949938	1.129145432 Hartree
110	RY*(3)C6 s(0.00%)p1.00(50.46%)d0.98(49.54%)	0.006743835	1.440500171 Hartree
111	RY*(4)C6 s(0.02%)p99.99(5.88%)d99.99(94.09%)	0.000950958	2.537520671 Hartree
112	RY*(5)C6 s(82.37%)p0.00(0.19%)d0.21(17.45%)	0.000641419	1.693299289 Hartree
113	RY*(6)C6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000419117	2.094127540 Hartree
114	RY*(7)C6 s(17.53%)p0.20(3.46%)d4.51(79.01%)	0.000106056	2.316357187 Hartree
115	RY*(8)C6 s(58.43%)p0.00(0.25%)d0.71(41.32%)	0.000057047	3.492080202 Hartree
116	RY*(9)C6 s(0.00%)p1.00(49.67%)d1.01(50.33%)	0.000011756	1.477247610 Hartree
117	RY*(10)C6 s(41.30%)p0.00(0.07%)d1.42(58.63%)	0.000004525	3.075993772 Hartree
118	RY*(1)C7 s(3.94%)p23.35(92.09%)d1.01(3.97%)	0.004240553	1.342930693 Hartree
119	RY*(2)C7 s(1.89%)p50.70(95.62%)d1.32(2.49%)	0.003321447	0.956153200 Hartree
120	RY*(3)C7 s(0.00%)p1.00(98.42%)d0.02(1.58%)	0.000655365	0.798163241 Hartree
121	RY*(4)C7 s(60.17%)p0.06(3.32%)d0.61(36.51%)	0.000457302	1.695041378 Hartree
122	RY*(5)C7 s(0.00%)p1.00(0.34%)d99.99(99.66%)	0.000435779	2.094333760 Hartree
123	RY*(6)C7 s(20.03%)p0.07(1.39%)d3.92(78.58%)	0.000103867	2.214364306 Hartree
124	RY*(7)C7 s(66.55%)p0.02(1.60%)d0.48(31.86%)	0.000046028	3.653692070 Hartree
125	RY*(8)C7 s(0.00%)p1.00(1.28%)d77.15(98.72%)	0.000030298	1.953826226 Hartree
126	RY*(9)C7 s(42.61%)p0.13(5.44%)d1.22(51.96%)	0.000013668	2.878952540 Hartree
127	RY*(10)C7 s(4.87%)p0.13(0.64%)d19.39(94.49%)	0.000012086	2.484786353 Hartree
128	RY*(1)C8 s(0.13%)p99.99(95.25%)d36.62(4.62%)	0.005065764	1.345735752 Hartree
129	RY*(2)C8 s(0.19%)p99.99(97.37%)d12.65(2.43%)	0.003305330	0.958773438 Hartree
130	RY*(3)C8 s(0.00%)p1.00(47.51%)d1.10(52.49%)	0.001294113	1.461175699 Hartree
131	RY*(4)C8 s(98.99%)p0.00(0.14%)d0.01(0.87%)	0.000283136	1.200793000 Hartree
132	RY*(5)C8 s(0.00%)p1.00(45.00%)d1.22(55.00%)	0.000242657	1.460606893 Hartree
133	RY*(6)C8 s(0.89%)p1.06(0.95%)d99.99(98.17%)	0.000100960	2.546132687 Hartree
134	RY*(7)C8 s(3.84%)p1.62(6.20%)d23.43(89.96%)	0.000057925	2.416465871 Hartree
135	RY*(8)C8 s(76.09%)p0.00(0.09%)d0.31(23.81%)	0.000041250	3.977505191 Hartree
136	RY*(9)C8 s(0.00%)p1.00(7.53%)d12.29(92.47%)	0.000009722	1.899609232 Hartree
137	RY*(10)C8 s(19.92%)p0.00(0.08%)d4.02(80.00%)	0.000012089	2.787437522 Hartree
138	RY*(1)H9 s(100.00%)	0.001990541	0.724834690 Hartree
139	RY*(1)H10 s(100.00%)	0.001973103	0.723582550 Hartree
140	RY*(1)O11 s(0.00%)p1.00(93.20%)d0.07(6.80%)	0.000807451	1.311492282 Hartree
141	RY*(2)O11 s(0.00%)p1.00(95.88%)d0.04(4.12%)	0.000566893	1.237398841 Hartree
142	RY*(3)O11 s(35.46%)p1.24(44.14%)d0.58(20.40%)	0.000062129	2.037806794 Hartree
143	RY*(4)O11 s(31.31%)p1.10(34.42%)d1.09(34.27%)	0.000022991	2.548816178 Hartree
144	RY*(5)O11 s(71.42%)p0.29(20.74%)d0.11(7.84%)	0.000007122	1.563000361 Hartree
145	RY*(6)O11 s(0.00%)p1.00(6.83%)d13.64(93.17%)	0.000005758	2.391640142 Hartree
146	RY*(7)O11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000003665	2.085042624 Hartree
147	RY*(8)O11 s(0.00%)p1.00(4.18%)d22.93(95.82%)	0.000001863	2.171235403 Hartree
148	RY*(9)O11 s(54.44%)p0.00(0.07%)d0.84(45.49%)	0.000008856	3.435381795 Hartree
149	RY*(10)O11 s(7.34%)p0.10(0.74%)d12.52(91.92%)	0.000002722	2.181967739 Hartree
150	RY*(1)H12 s(100.00%)	0.002029787	0.721303687 Hartree
151	RY*(1)H13 s(100.00%)	0.001183572	0.763757096 Hartree
152	RY*(1)O14 s(0.00%)p1.00(99.86%)d0.00(0.14%)	0.002003085	1.308652390 Hartree
153	RY*(2)O14 s(0.00%)p1.00(97.55%)d0.03(2.45%)	0.000837386	1.157489739 Hartree
154	RY*(3)O14 s(25.63%)p1.50(38.52%)d1.40(35.85%)	0.000153527	1.893029944 Hartree
155	RY*(4)O14 s(71.63%)p0.00(0.09%)d0.39(28.29%)	0.000092584	2.756286429 Hartree
156	RY*(5)O14 s(56.32%)p0.73(41.02%)d0.05(2.66%)	0.000038025	1.524516656 Hartree
157	RY*(6)O14 s(14.87%)p0.07(0.97%)d5.66(84.17%)	0.000029612	2.196537058 Hartree
158	RY*(7)O14 s(0.00%)p1.00(0.52%)d99.99(99.48%)	0.000004125	2.002972736 Hartree
159	RY*(8)O14 s(0.00%)p1.00(2.18%)d44.96(97.82%)	0.000006737	1.973781874 Hartree
160	RY*(9)O14 s(27.20%)p0.72(19.66%)d1.95(53.14%)	0.000006376	3.273388320 Hartree
161	RY*(10)O14 s(4.38%)p0.08(0.35%)d21.74(95.27%)	0.000002785	2.132450102 Hartree
162	RY*(1)H15 s(100.00%)	0.002325319	0.745358969 Hartree
163	RY*(1)H16 s(100.00%)	0.001105926	0.772460438 Hartree
164	RY*(1)H17 s(100.00%)	0.001105926	0.772460438 Hartree

Natural Bond Orbitals

Display Range		- / 164
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.992310047	-0.488311258 Hartree
2	BD(1)C1-H15	3, 4	1.990411681	-0.392058488 Hartree
3	BD(1)C1-H16	5, 6	1.980169022	-0.396547906 Hartree
4	BD(1)C1-H17	7, 8	1.980169022	-0.396547906 Hartree
5	BD(1)C2-C3	9, 10	1.982785379	-0.472438442 Hartree
6	BD(1)C2-O14	11, 12	1.996421891	-0.837284676 Hartree
7	BD(2)C2-O14	13, 14	1.979103387	-0.201077191 Hartree
8	BD(1)C3-C4	15, 16	1.977840640	-0.522072129 Hartree
9	BD(1)C3-C8	17, 18	1.976977434	-0.517772654 Hartree
10	BD(1)C4-C5	19, 20	1.979146683	-0.512497731 Hartree
11	BD(2)C4-C5	21, 22	1.769025514	-0.088335825 Hartree
12	BD(1)C4-H13	23, 24	1.983945689	-0.381475115 Hartree
13	BD(1)C5-C6	25, 26	1.983654942	-0.511334082 Hartree
14	BD(1)C5-H12	27, 28	1.982977247	-0.356919311 Hartree
15	BD(1)C6-C7	29, 30	1.984173173	-0.510748268 Hartree
16	BD(1)C6-O11	31, 32	1.988398150	-0.465144144 Hartree
17	BD(2)C6-O11	33, 34	1.952584221	-0.066472075 Hartree
18	BD(1)C7-C8	35, 36	1.978903145	-0.507824321 Hartree
19	BD(2)C7-C8	37, 38	1.760581710	-0.083360067 Hartree
20	BD(1)C7-H10	39, 40	1.982773582	-0.354990327 Hartree
21	BD(1)C8-H9	41, 42	1.983412309	-0.364577765 Hartree
22	CR(1)C1	43	1.999368990	-9.942045810 Hartree
23	CR(1)C2	44	1.999335337	-10.015322823 Hartree
24	CR(1)C3	45	1.998947192	-9.897009866 Hartree
25	CR(1)C4	46	1.999093576	-9.905454166 Hartree
26	CR(1)C5	47	1.999009687	-9.886747044 Hartree
27	CR(1)C6	48	1.998706596	-9.939987708 Hartree
28	CR(1)C7	49	1.999006802	-9.885755036 Hartree
29	CR(1)C8	50	1.999091099	-9.899639106 Hartree
30	CR(1)O11	51	1.999926956	-18.697170571 Hartree
31	CR(1)O14	52	1.999821349	-18.730247685 Hartree
32	LP(1)C3	53	1.141284544	0.048251112 Hartree
33	LP(1)O11	54	1.987077407	-0.561538165 Hartree
34	LP(2)O11	55	1.949180293	-0.007156625 Hartree
35	LP(1)O14	56	1.979186152	-0.549004360 Hartree
36	LP(2)O14	57	1.901392581	-0.101852690 Hartree
37	RY*(1)C1	58	0.001483506	0.985753501 Hartree
38	RY*(2)C1	59	0.000866688	1.004978753 Hartree
39	RY*(3)C1	60	0.000295007	1.907147822 Hartree
40	RY*(4)C1	61	0.000102929	1.487708586 Hartree
41	RY*(5)C1	62	0.000038010	1.391659350 Hartree
42	RY*(6)C1	63	0.000012072	1.836847503 Hartree
43	RY*(7)C1	64	0.000018247	2.254446932 Hartree
44	RY*(8)C1	65	0.000001795	1.607761482 Hartree
45	RY*(9)C1	66	0.000006027	4.251211358 Hartree
46	RY*(10)C1	67	0.000008846	2.245153706 Hartree
47	RY*(1)C2	68	0.015625345	0.930406505 Hartree
48	RY*(2)C2	69	0.005385122	1.401536555 Hartree
49	RY*(3)C2	70	0.001958746	1.635638074 Hartree
50	RY*(4)C2	71	0.001507595	2.261422846 Hartree
51	RY*(5)C2	72	0.001370329	1.591310714 Hartree
52	RY*(6)C2	73	0.000776188	1.758931078 Hartree
53	RY*(7)C2	74	0.000175704	2.230450674 Hartree
54	RY*(8)C2	75	0.000074818	3.834802378 Hartree
55	RY*(9)C2	76	0.000067989	1.861234982 Hartree
56	RY*(10)C2	77	0.000006548	2.570955832 Hartree
57	RY*(1)C3	78	0.005327831	1.277213448 Hartree
58	RY*(2)C3	79	0.005085652	1.453156682 Hartree
59	RY*(3)C3	80	0.001070988	0.926902806 Hartree
60	RY*(4)C3	81	0.000760091	1.371670221 Hartree
61	RY*(5)C3	82	0.000531231	2.075000049 Hartree
62	RY*(6)C3	83	0.000248470	1.971080883 Hartree
63	RY*(7)C3	84	0.000124505	2.387097045 Hartree
64	RY*(8)C3	85	0.000073752	2.547559412 Hartree
65	RY*(9)C3	86	0.000052065	3.750587983 Hartree
66	RY*(10)C3	87	0.000009155	3.031955782 Hartree
67	RY*(1)C4	88	0.003907573	1.405975302 Hartree
68	RY*(2)C4	89	0.002369248	0.968905893 Hartree
69	RY*(3)C4	90	0.001046458	1.804823073 Hartree
70	RY*(4)C4	91	0.000346526	1.105156491 Hartree
71	RY*(5)C4	92	0.000243134	1.188997879 Hartree
72	RY*(6)C4	93	0.000097263	2.561611948 Hartree
73	RY*(7)C4	94	0.000059535	2.744504071 Hartree
74	RY*(8)C4	95	0.000031673	3.568608435 Hartree
75	RY*(9)C4	96	0.000015643	1.892705686 Hartree
76	RY*(10)C4	97	0.000012392	2.803138876 Hartree
77	RY*(1)C5	98	0.004447281	1.364497922 Hartree
78	RY*(2)C5	99	0.003563618	0.924039957 Hartree
79	RY*(3)C5	100	0.000919162	0.823300601 Hartree
80	RY*(4)C5	101	0.000470794	1.678975900 Hartree
81	RY*(5)C5	102	0.000420892	2.063058263 Hartree
82	RY*(6)C5	103	0.000095608	2.228055025 Hartree
83	RY*(7)C5	104	0.000049715	3.403480299 Hartree
84	RY*(8)C5	105	0.000031077	1.954931293 Hartree
85	RY*(9)C5	106	0.000015032	3.090264263 Hartree
86	RY*(10)C5	107	0.000011436	2.523998517 Hartree
87	RY*(1)C6	108	0.009040617	1.138208880 Hartree
88	RY*(2)C6	109	0.007949938	1.129145432 Hartree
89	RY*(3)C6	110	0.006743835	1.440500171 Hartree
90	RY*(4)C6	111	0.000950958	2.537520671 Hartree
91	RY*(5)C6	112	0.000641419	1.693299289 Hartree
92	RY*(6)C6	113	0.000419117	2.094127540 Hartree
93	RY*(7)C6	114	0.000106056	2.316357187 Hartree
94	RY*(8)C6	115	0.000057047	3.492080202 Hartree
95	RY*(9)C6	116	0.000011756	1.477247610 Hartree
96	RY*(10)C6	117	0.000004525	3.075993772 Hartree
97	RY*(1)C7	118	0.004240553	1.342930693 Hartree
98	RY*(2)C7	119	0.003321447	0.956153200 Hartree
99	RY*(3)C7	120	0.000655365	0.798163241 Hartree
100	RY*(4)C7	121	0.000457302	1.695041378 Hartree
101	RY*(5)C7	122	0.000435779	2.094333760 Hartree
102	RY*(6)C7	123	0.000103867	2.214364306 Hartree
103	RY*(7)C7	124	0.000046028	3.653692070 Hartree
104	RY*(8)C7	125	0.000030298	1.953826226 Hartree
105	RY*(9)C7	126	0.000013668	2.878952540 Hartree
106	RY*(10)C7	127	0.000012086	2.484786353 Hartree
107	RY*(1)C8	128	0.005065764	1.345735752 Hartree
108	RY*(2)C8	129	0.003305330	0.958773438 Hartree
109	RY*(3)C8	130	0.001294113	1.461175699 Hartree
110	RY*(4)C8	131	0.000283136	1.200793000 Hartree
111	RY*(5)C8	132	0.000242657	1.460606893 Hartree
112	RY*(6)C8	133	0.000100960	2.546132687 Hartree
113	RY*(7)C8	134	0.000057925	2.416465871 Hartree
114	RY*(8)C8	135	0.000041250	3.977505191 Hartree
115	RY*(9)C8	136	0.000009722	1.899609232 Hartree
116	RY*(10)C8	137	0.000012089	2.787437522 Hartree
117	RY*(1)H9	138	0.001990541	0.724834690 Hartree
118	RY*(1)H10	139	0.001973103	0.723582550 Hartree
119	RY*(1)O11	140	0.000807451	1.311492282 Hartree
120	RY*(2)O11	141	0.000566893	1.237398841 Hartree
121	RY*(3)O11	142	0.000062129	2.037806794 Hartree
122	RY*(4)O11	143	0.000022991	2.548816178 Hartree
123	RY*(5)O11	144	0.000007122	1.563000361 Hartree
124	RY*(6)O11	145	0.000005758	2.391640142 Hartree
125	RY*(7)O11	146	0.000003665	2.085042624 Hartree
126	RY*(8)O11	147	0.000001863	2.171235403 Hartree
127	RY*(9)O11	148	0.000008856	3.435381795 Hartree
128	RY*(10)O11	149	0.000002722	2.181967739 Hartree
129	RY*(1)H12	150	0.002029787	0.721303687 Hartree
130	RY*(1)H13	151	0.001183572	0.763757096 Hartree
131	RY*(1)O14	152	0.002003085	1.308652390 Hartree
132	RY*(2)O14	153	0.000837386	1.157489739 Hartree
133	RY*(3)O14	154	0.000153527	1.893029944 Hartree
134	RY*(4)O14	155	0.000092584	2.756286429 Hartree
135	RY*(5)O14	156	0.000038025	1.524516656 Hartree
136	RY*(6)O14	157	0.000029612	2.196537058 Hartree
137	RY*(7)O14	158	0.000004125	2.002972736 Hartree
138	RY*(8)O14	159	0.000006737	1.973781874 Hartree
139	RY*(9)O14	160	0.000006376	3.273388320 Hartree
140	RY*(10)O14	161	0.000002785	2.132450102 Hartree
141	RY*(1)H15	162	0.002325319	0.745358969 Hartree
142	RY*(1)H16	163	0.001105926	0.772460438 Hartree
143	RY*(1)H17	164	0.001105926	0.772460438 Hartree
144	BD*(1)C1-C2		0.050859274	0.499255758 Hartree
145	BD*(1)C1-H15		0.005497065	0.568930479 Hartree
146	BD*(1)C1-H16		0.006924940	0.556016833 Hartree
147	BD*(1)C1-H17		0.006924940	0.556016833 Hartree
148	BD*(1)C2-C3		0.059234174	0.550658491 Hartree
149	BD*(1)C2-O14		0.009726882	0.653663559 Hartree
150	BD*(2)C2-O14		0.247471828	0.145304368 Hartree
151	BD*(1)C3-C4		0.020523157	0.702148472 Hartree
152	BD*(1)C3-C8		0.019142931	0.704494183 Hartree
153	BD*(1)C4-C5		0.016656227	0.705143776 Hartree
154	BD*(2)C4-C5		0.307658636	0.181465465 Hartree
155	BD*(1)C4-H13		0.012842029	0.599445437 Hartree
156	BD*(1)C5-C6		0.029748222	0.712849417 Hartree
157	BD*(1)C5-H12		0.012847382	0.621088999 Hartree
158	BD*(1)C6-C7		0.029923337	0.713533329 Hartree
159	BD*(1)C6-O11		0.017771185	0.466384273 Hartree
160	BD*(2)C6-O11		0.569664758	0.151282766 Hartree
161	BD*(1)C7-C8		0.015418921	0.708852953 Hartree
162	BD*(2)C7-C8		0.274656434	0.188120951 Hartree
163	BD*(1)C7-H10		0.012818740	0.624320805 Hartree
164	BD*(1)C8-H9		0.014243718	0.621393253 Hartree

Quote

WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD

WebMO Job Summary

608879: C8H7O2(-1), Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote