WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₉H₈O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-422.880472095 Hartree
Dipole Moment	1.3102 Debye
Server	default (2770151)
CPU time	76.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	4.6974894	0.15669138014
b	0.5912345	0.01972146010
c	0.5268877	0.01757508189

Molecular Orbitals

Display Range		- / 166
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.17230 Hartree
2	-	2	-10.27818 Hartree
3	-	2	-10.26169 Hartree
4	-	2	-10.20327 Hartree
5	-	2	-10.20319 Hartree
6	-	2	-10.20118 Hartree
7	-	2	-10.20109 Hartree
8	-	2	-10.19955 Hartree
9	-	2	-10.19610 Hartree
10	-	2	-10.19230 Hartree
11	-	2	-1.00638 Hartree
12	-	2	-0.83985 Hartree
13	-	2	-0.77114 Hartree
14	-	2	-0.74269 Hartree
15	-	2	-0.73319 Hartree
16	-	2	-0.69326 Hartree
17	-	2	-0.60772 Hartree
18	-	2	-0.59078 Hartree
19	-	2	-0.53351 Hartree
20	-	2	-0.52243 Hartree
21	-	2	-0.48179 Hartree
22	-	2	-0.47171 Hartree
23	-	2	-0.47080 Hartree
24	-	2	-0.45097 Hartree
25	-	2	-0.43216 Hartree
26	-	2	-0.42106 Hartree
27	-	2	-0.37081 Hartree
28	-	2	-0.37063 Hartree
29	-	2	-0.35718 Hartree
30	-	2	-0.32399 Hartree
31	-	2	-0.31074 Hartree
32	-	2	-0.28283 Hartree
33	-	2	-0.27547 Hartree
34	-	2	-0.25052 Hartree
35	-	2	-0.22526 Hartree
36	-	0	-0.01052 Hartree
37	-	0	0.00050 Hartree
38	-	0	0.01728 Hartree
39	-	0	0.05537 Hartree
40	-	0	0.07811 Hartree
41	-	0	0.10479 Hartree
42	-	0	0.11526 Hartree
43	-	0	0.13570 Hartree
44	-	0	0.14404 Hartree
45	-	0	0.14853 Hartree
46	-	0	0.16284 Hartree
47	-	0	0.17313 Hartree
48	-	0	0.17378 Hartree
49	-	0	0.18224 Hartree
50	-	0	0.19617 Hartree
51	-	0	0.21781 Hartree
52	-	0	0.28678 Hartree
53	-	0	0.28966 Hartree
54	-	0	0.32062 Hartree
55	-	0	0.32371 Hartree
56	-	0	0.43239 Hartree
57	-	0	0.45497 Hartree
58	-	0	0.49058 Hartree
59	-	0	0.50308 Hartree
60	-	0	0.52259 Hartree
61	-	0	0.52733 Hartree
62	-	0	0.54181 Hartree
63	-	0	0.54433 Hartree
64	-	0	0.54999 Hartree
65	-	0	0.57443 Hartree
66	-	0	0.59019 Hartree
67	-	0	0.59697 Hartree
68	-	0	0.59701 Hartree
69	-	0	0.60118 Hartree
70	-	0	0.60899 Hartree
71	-	0	0.61592 Hartree
72	-	0	0.64300 Hartree
73	-	0	0.65940 Hartree
74	-	0	0.66956 Hartree
75	-	0	0.67254 Hartree
76	-	0	0.69162 Hartree
77	-	0	0.73444 Hartree
78	-	0	0.75314 Hartree
79	-	0	0.79202 Hartree
80	-	0	0.79777 Hartree
81	-	0	0.83311 Hartree
82	-	0	0.83989 Hartree
83	-	0	0.85323 Hartree
84	-	0	0.86159 Hartree
85	-	0	0.87564 Hartree
86	-	0	0.89401 Hartree
87	-	0	0.91644 Hartree
88	-	0	0.92411 Hartree
89	-	0	0.92669 Hartree
90	-	0	0.96467 Hartree
91	-	0	1.00787 Hartree
92	-	0	1.02681 Hartree
93	-	0	1.06374 Hartree
94	-	0	1.06993 Hartree
95	-	0	1.10588 Hartree
96	-	0	1.14423 Hartree
97	-	0	1.15423 Hartree
98	-	0	1.17254 Hartree
99	-	0	1.22502 Hartree
100	-	0	1.25096 Hartree
101	-	0	1.26629 Hartree
102	-	0	1.33194 Hartree
103	-	0	1.36705 Hartree
104	-	0	1.42323 Hartree
105	-	0	1.42958 Hartree
106	-	0	1.45603 Hartree
107	-	0	1.47056 Hartree
108	-	0	1.48061 Hartree
109	-	0	1.49127 Hartree
110	-	0	1.50509 Hartree
111	-	0	1.52920 Hartree
112	-	0	1.54376 Hartree
113	-	0	1.57729 Hartree
114	-	0	1.59751 Hartree
115	-	0	1.71775 Hartree
116	-	0	1.73377 Hartree
117	-	0	1.75633 Hartree
118	-	0	1.76731 Hartree
119	-	0	1.79494 Hartree
120	-	0	1.87592 Hartree
121	-	0	1.88181 Hartree
122	-	0	1.91843 Hartree
123	-	0	1.92600 Hartree
124	-	0	1.94186 Hartree
125	-	0	1.94361 Hartree
126	-	0	1.95641 Hartree
127	-	0	1.98736 Hartree
128	-	0	2.01953 Hartree
129	-	0	2.04282 Hartree
130	-	0	2.08325 Hartree
131	-	0	2.09767 Hartree
132	-	0	2.10465 Hartree
133	-	0	2.13080 Hartree
134	-	0	2.16313 Hartree
135	-	0	2.18188 Hartree
136	-	0	2.23774 Hartree
137	-	0	2.24920 Hartree
138	-	0	2.27397 Hartree
139	-	0	2.29851 Hartree
140	-	0	2.42601 Hartree
141	-	0	2.43169 Hartree
142	-	0	2.53584 Hartree
143	-	0	2.54985 Hartree
144	-	0	2.58005 Hartree
145	-	0	2.59815 Hartree
146	-	0	2.61474 Hartree
147	-	0	2.65373 Hartree
148	-	0	2.67089 Hartree
149	-	0	2.68687 Hartree
150	-	0	2.71158 Hartree
151	-	0	2.78203 Hartree
152	-	0	2.82283 Hartree
153	-	0	2.96049 Hartree
154	-	0	3.04793 Hartree
155	-	0	3.32336 Hartree
156	-	0	3.33572 Hartree
157	-	0	3.96988 Hartree
158	-	0	4.04985 Hartree
159	-	0	4.10235 Hartree
160	-	0	4.12326 Hartree
161	-	0	4.17637 Hartree
162	-	0	4.26248 Hartree
163	-	0	4.31796 Hartree
164	-	0	4.37836 Hartree
165	-	0	4.61750 Hartree
166	-	0	4.68857 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.15849
2	C	-0.04527
3	C	-0.21665
4	H	0.24845
5	O	-0.54307
6	C	0.31004
7	C	-0.30491
8	C	-0.22171
9	C	-0.25454
10	C	-0.22382
11	C	-0.27910
12	H	0.25360
13	H	0.24336
14	H	0.23880
15	H	0.24074
16	H	0.23744
17	H	0.23757
18	H	0.23757

Natural Atomic Orbitals

Display Range		- / 166
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999161225	-10.167738465 Hartree
2	C1 Val(2S)	1.063549871	-0.282305602 Hartree
3	C1 Ryd(3S)	0.002629124	1.307126136 Hartree
4	C1 Ryd(4S)	0.000033821	4.233542563 Hartree
5	C1 Val(2p)	0.873590798	-0.095481641 Hartree
6	C1 Ryd(3p)	0.001539733	0.603950068 Hartree
7	C1 Val(2p)	0.959618823	-0.098359560 Hartree
8	C1 Ryd(3p)	0.001767380	0.734836062 Hartree
9	C1 Val(2p)	1.249838203	-0.113783462 Hartree
10	C1 Ryd(3p)	0.000378063	0.739668209 Hartree
11	C1 Ryd(3d)	0.001447102	2.093031763 Hartree
12	C1 Ryd(3d)	0.001961836	2.116156857 Hartree
13	C1 Ryd(3d)	0.000692333	1.846203723 Hartree
14	C1 Ryd(3d)	0.001291721	2.234828030 Hartree
15	C1 Ryd(3d)	0.000991409	2.166453506 Hartree
16	C2 Cor(1S)	1.998555623	-10.056474194 Hartree
17	C2 Val(2S)	0.910640862	-0.108333443 Hartree
18	C2 Ryd(3S)	0.003110484	1.138918221 Hartree
19	C2 Ryd(4S)	0.000023171	3.620378382 Hartree
20	C2 Val(2p)	1.021675381	-0.077800569 Hartree
21	C2 Ryd(3p)	0.001586307	0.686975076 Hartree
22	C2 Val(2p)	1.109171926	0.013200681 Hartree
23	C2 Ryd(3p)	0.002958399	1.303413297 Hartree
24	C2 Val(2p)	0.993536071	-0.081394693 Hartree
25	C2 Ryd(3p)	0.001421709	0.648923448 Hartree
26	C2 Ryd(3d)	0.000781778	2.175648221 Hartree
27	C2 Ryd(3d)	0.000073239	1.753886454 Hartree
28	C2 Ryd(3d)	0.000991473	2.104991039 Hartree
29	C2 Ryd(3d)	0.000556834	2.621357714 Hartree
30	C2 Ryd(3d)	0.000184070	2.063761654 Hartree
31	C3 Cor(1S)	1.998284778	-10.045096401 Hartree
32	C3 Val(2S)	1.008994661	-0.149098353 Hartree
33	C3 Ryd(3S)	0.001794757	1.598215801 Hartree
34	C3 Ryd(4S)	0.000130465	3.245189084 Hartree
35	C3 Val(2p)	0.968265482	-0.082697005 Hartree
36	C3 Ryd(3p)	0.000075020	0.609470633 Hartree
37	C3 Val(2p)	1.219278042	0.014674554 Hartree
38	C3 Ryd(3p)	0.001144708	1.217181367 Hartree
39	C3 Val(2p)	1.016040965	-0.088717735 Hartree
40	C3 Ryd(3p)	0.000031516	0.586110440 Hartree
41	C3 Ryd(3d)	0.000778138	2.091696966 Hartree
42	C3 Ryd(3d)	0.000032764	1.755103831 Hartree
43	C3 Ryd(3d)	0.000751620	2.011790957 Hartree
44	C3 Ryd(3d)	0.000787874	2.489159006 Hartree
45	C3 Ryd(3d)	0.000262184	2.017356711 Hartree
46	H4 Val(1S)	0.751101486	0.070513693 Hartree
47	H4 Ryd(2S)	0.000447925	0.516166097 Hartree
48	O5 Cor(1S)	1.999804736	-18.988945417 Hartree
49	O5 Val(2S)	1.666285111	-0.874892512 Hartree
50	O5 Ryd(3S)	0.000705344	1.880271336 Hartree
51	O5 Ryd(4S)	0.000045020	3.680623095 Hartree
52	O5 Val(2p)	1.582508598	-0.284963309 Hartree
53	O5 Ryd(3p)	0.001331968	1.317259231 Hartree
54	O5 Val(2p)	1.403129932	-0.272951500 Hartree
55	O5 Ryd(3p)	0.000982899	1.294776004 Hartree
56	O5 Val(2p)	1.881864578	-0.287031298 Hartree
57	O5 Ryd(3p)	0.001926940	1.076364161 Hartree
58	O5 Ryd(3d)	0.000989208	2.292556031 Hartree
59	O5 Ryd(3d)	0.000947975	1.926750006 Hartree
60	O5 Ryd(3d)	0.000495900	1.938668728 Hartree
61	O5 Ryd(3d)	0.001277650	2.449989089 Hartree
62	O5 Ryd(3d)	0.000777557	2.187050889 Hartree
63	C6 Cor(1S)	1.998660371	-10.137843494 Hartree
64	C6 Val(2S)	0.878650709	-0.181695076 Hartree
65	C6 Ryd(3S)	0.000693114	1.097868381 Hartree
66	C6 Ryd(4S)	0.000086156	4.095856504 Hartree
67	C6 Val(2p)	1.067971560	-0.049882487 Hartree
68	C6 Ryd(3p)	0.005932415	0.920744974 Hartree
69	C6 Val(2p)	0.730594087	-0.039182444 Hartree
70	C6 Ryd(3p)	0.006584947	0.987513949 Hartree
71	C6 Val(2p)	0.994976796	-0.115635490 Hartree
72	C6 Ryd(3p)	0.000562715	0.655036163 Hartree
73	C6 Ryd(3d)	0.001081909	2.432865210 Hartree
74	C6 Ryd(3d)	0.000603873	1.898954293 Hartree
75	C6 Ryd(3d)	0.001572126	1.896524886 Hartree
76	C6 Ryd(3d)	0.001502834	2.387949099 Hartree
77	C6 Ryd(3d)	0.000482385	2.312965291 Hartree
78	C7 Cor(1S)	1.999038839	-10.059709728 Hartree
79	C7 Val(2S)	0.975611418	-0.193752056 Hartree
80	C7 Ryd(3S)	0.000556763	1.084367885 Hartree
81	C7 Ryd(4S)	0.000043598	4.134610232 Hartree
82	C7 Val(2p)	1.164229760	-0.065771260 Hartree
83	C7 Ryd(3p)	0.003938516	1.012226673 Hartree
84	C7 Val(2p)	1.101675588	-0.057183450 Hartree
85	C7 Ryd(3p)	0.003559732	0.898197877 Hartree
86	C7 Val(2p)	1.052924934	-0.113676763 Hartree
87	C7 Ryd(3p)	0.000610067	0.630305136 Hartree
88	C7 Ryd(3d)	0.000861066	2.362203052 Hartree
89	C7 Ryd(3d)	0.000374546	1.828732706 Hartree
90	C7 Ryd(3d)	0.000437166	1.885277074 Hartree
91	C7 Ryd(3d)	0.000578919	2.423322928 Hartree
92	C7 Ryd(3d)	0.000466724	2.275018581 Hartree
93	C8 Cor(1S)	1.999147670	-10.063272789 Hartree
94	C8 Val(2S)	0.977015675	-0.189826186 Hartree
95	C8 Ryd(3S)	0.000537225	1.181979458 Hartree
96	C8 Ryd(4S)	0.000028783	4.032861778 Hartree
97	C8 Val(2p)	1.161458454	-0.055378355 Hartree
98	C8 Ryd(3p)	0.004939324	1.002495021 Hartree
99	C8 Val(2p)	1.079638269	-0.044159704 Hartree
100	C8 Ryd(3p)	0.004390550	0.793853541 Hartree
101	C8 Val(2p)	0.991216881	-0.106280554 Hartree
102	C8 Ryd(3p)	0.000550027	0.621566106 Hartree
103	C8 Ryd(3d)	0.000813159	2.338451158 Hartree
104	C8 Ryd(3d)	0.000339273	1.819328436 Hartree
105	C8 Ryd(3d)	0.000492308	1.889696735 Hartree
106	C8 Ryd(3d)	0.000694523	2.357206692 Hartree
107	C8 Ryd(3d)	0.000446354	2.259330459 Hartree
108	C9 Cor(1S)	1.999148769	-10.056670373 Hartree
109	C9 Val(2S)	0.977127165	-0.187922068 Hartree
110	C9 Ryd(3S)	0.000458461	1.170962125 Hartree
111	C9 Ryd(4S)	0.000027040	4.037176921 Hartree
112	C9 Val(2p)	1.052215632	-0.039949257 Hartree
113	C9 Ryd(3p)	0.004147265	0.692298380 Hartree
114	C9 Val(2p)	1.192569775	-0.055408422 Hartree
115	C9 Ryd(3p)	0.004840017	1.107589957 Hartree
116	C9 Val(2p)	1.020549257	-0.104080497 Hartree
117	C9 Ryd(3p)	0.000757293	0.625067768 Hartree
118	C9 Ryd(3d)	0.000601208	2.364588171 Hartree
119	C9 Ryd(3d)	0.000481157	1.926634612 Hartree
120	C9 Ryd(3d)	0.000275919	1.789423024 Hartree
121	C9 Ryd(3d)	0.000901584	2.336470565 Hartree
122	C9 Ryd(3d)	0.000442077	2.252291473 Hartree
123	C10 Cor(1S)	1.999143418	-10.064020237 Hartree
124	C10 Val(2S)	0.979111360	-0.191177437 Hartree
125	C10 Ryd(3S)	0.000444874	1.175709289 Hartree
126	C10 Ryd(4S)	0.000030194	4.030779239 Hartree
127	C10 Val(2p)	1.161595135	-0.055127549 Hartree
128	C10 Ryd(3p)	0.004757745	1.005700989 Hartree
129	C10 Val(2p)	1.078995008	-0.044881889 Hartree
130	C10 Ryd(3p)	0.004306989	0.792649179 Hartree
131	C10 Val(2p)	0.992109644	-0.106102817 Hartree
132	C10 Ryd(3p)	0.000514048	0.622184916 Hartree
133	C10 Ryd(3d)	0.000816747	2.338494238 Hartree
134	C10 Ryd(3d)	0.000340562	1.819520959 Hartree
135	C10 Ryd(3d)	0.000510120	1.889063396 Hartree
136	C10 Ryd(3d)	0.000691558	2.354199826 Hartree
137	C10 Ryd(3d)	0.000448789	2.249872695 Hartree
138	C11 Cor(1S)	1.999028233	-10.060253990 Hartree
139	C11 Val(2S)	0.979407304	-0.192424532 Hartree
140	C11 Ryd(3S)	0.000654842	1.142025152 Hartree
141	C11 Ryd(4S)	0.000032658	4.082360705 Hartree
142	C11 Val(2p)	1.163386539	-0.062438352 Hartree
143	C11 Ryd(3p)	0.004493418	1.003673160 Hartree
144	C11 Val(2p)	1.094055358	-0.050231978 Hartree
145	C11 Ryd(3p)	0.003969239	0.825172721 Hartree
146	C11 Val(2p)	1.030666194	-0.108155244 Hartree
147	C11 Ryd(3p)	0.000645516	0.627841864 Hartree
148	C11 Ryd(3d)	0.000890194	2.353965685 Hartree
149	C11 Ryd(3d)	0.000402615	1.830267208 Hartree
150	C11 Ryd(3d)	0.000443373	1.888377914 Hartree
151	C11 Ryd(3d)	0.000566540	2.371201721 Hartree
152	C11 Ryd(3d)	0.000459731	2.282417086 Hartree
153	H12 Val(1S)	0.745319768	0.097794122 Hartree
154	H12 Ryd(2S)	0.001083827	0.575150548 Hartree
155	H13 Val(1S)	0.755934423	0.092619130 Hartree
156	H13 Ryd(2S)	0.000710498	0.562442180 Hartree
157	H14 Val(1S)	0.760450563	0.093402616 Hartree
158	H14 Ryd(2S)	0.000746628	0.566207272 Hartree
159	H15 Val(1S)	0.758500597	0.090606378 Hartree
160	H15 Ryd(2S)	0.000760283	0.561736073 Hartree
161	H16 Val(1S)	0.761690938	0.079309617 Hartree
162	H16 Ryd(2S)	0.000873290	0.638708845 Hartree
163	H17 Val(1S)	0.760435687	0.066468380 Hartree
164	H17 Ryd(2S)	0.001995288	0.628038001 Hartree
165	H18 Val(1S)	0.760435687	0.066468380 Hartree
166	H18 Ryd(2S)	0.001995288	0.628038001 Hartree

Natural Hybrid Orbitals

Display Range		- / 166
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.70%)p2.74(73.23%)d0.00(0.07%)	0.987369224	-0.123093170 Hartree
2	BD(1)C2(C1) 2s(45.94%)p1.18(54.03%)d0.00(0.04%)	1.015934788	-0.163454604 Hartree
3	BD(1)C1(O5) 1s(19.72%)p4.06(80.08%)d0.01(0.21%)	0.682070133	-0.108944950 Hartree
4	BD(1)O5(C1) 5s(25.26%)p2.96(74.66%)d0.00(0.07%)	1.336692657	-0.421712799 Hartree
5	BD(1)C1(H17) 1s(26.86%)p2.72(73.06%)d0.00(0.08%)	1.241285105	-0.166543940 Hartree
6	BD(1)H17(C1) 17s(100.00%)	0.760414827	0.069543588 Hartree
7	BD(1)C1(H18) 1s(26.86%)p2.72(73.06%)d0.00(0.08%)	1.241285105	-0.166543940 Hartree
8	BD(1)H18(C1) 18s(100.00%)	0.760414827	0.069543588 Hartree
9	BD(1)C2(C3) 2s(53.90%)p0.85(46.06%)d0.00(0.04%)	1.009696934	0.079722067 Hartree
10	BD(1)C3(C2) 3s(52.04%)p0.92(47.91%)d0.00(0.05%)	0.994663984	0.097760962 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.994178790	-0.079170486 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.016830913	-0.085410700 Hartree
13	BD(3)C2(C3) 2s(0.10%)p99.99(99.83%)d0.62(0.06%)	1.018690585	-0.079174717 Hartree
14	BD(3)C3(C2) 3s(0.06%)p99.99(99.86%)d1.48(0.08%)	0.961503790	-0.082294138 Hartree
15	BD(1)C3(H4) 3s(47.83%)p1.09(52.12%)d0.00(0.05%)	1.242730626	-0.214192610 Hartree
16	BD(1)H4(C3) 4s(100.00%)	0.751097080	0.071752942 Hartree
17	BD(1)O5(C6) 5s(26.32%)p2.80(73.61%)d0.00(0.08%)	1.344489082	-0.423929458 Hartree
18	BD(1)C6(O5) 6s(23.07%)p3.33(76.76%)d0.01(0.17%)	0.677973856	-0.098643686 Hartree
19	BD(1)C6(C7) 6s(37.44%)p1.67(62.51%)d0.00(0.04%)	0.996533108	-0.076870074 Hartree
20	BD(1)C7(C6) 7s(33.97%)p1.94(65.98%)d0.00(0.05%)	1.008830533	-0.084098691 Hartree
21	BD(2)C6(C7) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.995136801	-0.115695257 Hartree
22	BD(2)C7(C6) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.053278721	-0.113882965 Hartree
23	BD(1)C6(C11) 6s(39.32%)p1.54(60.64%)d0.00(0.04%)	1.006499727	-0.083092848 Hartree
24	BD(1)C11(C6) 11s(34.01%)p1.94(65.94%)d0.00(0.05%)	0.991852814	-0.076272280 Hartree
25	BD(1)C7(C8) 7s(35.72%)p1.80(64.25%)d0.00(0.04%)	1.006305671	-0.070145553 Hartree
26	BD(1)C8(C7) 8s(34.62%)p1.89(65.34%)d0.00(0.04%)	0.984810138	-0.062155395 Hartree
27	BD(1)C7(H16) 7s(30.26%)p2.30(69.68%)d0.00(0.05%)	1.229854924	-0.146287754 Hartree
28	BD(1)H16(C7) 16s(100.00%)	0.761689995	0.079918210 Hartree
29	BD(1)C8(C9) 8s(34.99%)p1.86(64.98%)d0.00(0.04%)	1.001429678	-0.066473466 Hartree
30	BD(1)C9(C8) 9s(34.82%)p1.87(65.14%)d0.00(0.04%)	0.995243289	-0.063365855 Hartree
31	BD(2)C8(C9) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.991586014	-0.106957086 Hartree
32	BD(2)C9(C8) 9s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.021022992	-0.104945086 Hartree
33	BD(1)C8(H15) 8s(30.36%)p2.29(69.58%)d0.00(0.06%)	1.235846858	-0.143403374 Hartree
34	BD(1)H15(C8) 15s(100.00%)	0.758499464	0.091264468 Hartree
35	BD(1)C9(C10) 9s(34.82%)p1.87(65.13%)d0.00(0.04%)	0.996461825	-0.063845098 Hartree
36	BD(1)C10(C9) 10s(34.90%)p1.86(65.06%)d0.00(0.04%)	1.000672597	-0.066072832 Hartree
37	BD(1)C9(H14) 9s(30.32%)p2.30(69.63%)d0.00(0.06%)	1.234222716	-0.138585613 Hartree
38	BD(1)H14(C9) 14s(100.00%)	0.760449543	0.094026614 Hartree
39	BD(1)C10(C11) 10s(34.54%)p1.89(65.42%)d0.00(0.04%)	0.985667292	-0.064716989 Hartree
40	BD(1)C11(C10) 11s(35.65%)p1.80(64.32%)d0.00(0.04%)	1.002137793	-0.068085110 Hartree
41	BD(2)C10(C11) 10s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.992489427	-0.106728751 Hartree
42	BD(2)C11(C10) 11s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.031103083	-0.108586477 Hartree
43	BD(1)C10(H13) 10s(30.52%)p2.27(69.42%)d0.00(0.06%)	1.237308722	-0.143420412 Hartree
44	BD(1)H13(C10) 13s(100.00%)	0.755933398	0.093246684 Hartree
45	BD(1)C11(H12) 11s(30.30%)p2.30(69.64%)d0.00(0.05%)	1.246697089	-0.144012595 Hartree
46	BD(1)H12(C11) 12s(100.00%)	0.745317545	0.098730019 Hartree
47	CR(1)C1 s(100.00%)	1.999160112	-10.167879837 Hartree
48	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998560145	-10.056965429 Hartree
49	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998303457	-10.046043375 Hartree
50	CR(1)O5 s(100.00%)	1.999804612	-18.989310251 Hartree
51	CR(1)C6 s(100.00%)	1.998664074	-10.138186183 Hartree
52	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999039696	-10.060263667 Hartree
53	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999150799	-10.063548621 Hartree
54	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999151272	-10.057021861 Hartree
55	CR(1)C10 s(100.00%)p0.00(0.00%)	1.999146657	-10.064291086 Hartree
56	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999028782	-10.060728917 Hartree
57	LP(1)O5 s(48.39%)p1.07(51.57%)d0.00(0.04%)	1.973925674	-0.584587847 Hartree
58	LP(2)O5 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.883080299	-0.287717304 Hartree
59	RY*(1)C1 s(57.08%)p0.37(21.40%)d0.38(21.52%)	0.002150399	1.286879560 Hartree
60	RY*(2)C1 s(0.48%)p99.99(94.13%)d11.10(5.38%)	0.001713615	0.819965300 Hartree
61	RY*(3)C1 s(0.00%)p1.00(3.36%)d28.72(96.64%)	0.001323897	1.846921588 Hartree
62	RY*(4)C1 s(0.33%)p99.99(47.85%)d99.99(51.82%)	0.000637358	1.355143802 Hartree
63	RY*(5)C1 s(0.00%)p1.00(43.27%)d1.31(56.73%)	0.000612035	1.620066475 Hartree
64	RY*(6)C1 s(25.37%)p1.38(35.01%)d1.56(39.62%)	0.000490807	1.435546958 Hartree
65	RY*(7)C1 s(17.08%)p0.08(1.44%)d4.77(81.48%)	0.000298417	2.157596925 Hartree
66	RY*(8)C1 s(0.00%)p1.00(53.46%)d0.87(46.54%)	0.000082636	1.229802923 Hartree
67	RY*(9)C1 s(99.18%)p0.00(0.49%)d0.00(0.33%)	0.000003027	4.185830114 Hartree
68	RY*(10)C1 s(0.34%)p0.46(0.15%)d99.99(99.51%)	0.000009573	2.113380378 Hartree
69	RY*(1)C2 s(49.78%)p1.01(50.03%)d0.00(0.18%)	0.004000584	1.328082570 Hartree
70	RY*(2)C2 s(0.00%)p1.00(78.38%)d0.28(21.62%)	0.001821452	0.952469415 Hartree
71	RY*(3)C2 s(2.25%)p39.90(89.86%)d3.50(7.89%)	0.001731589	0.789599455 Hartree
72	RY*(4)C2 s(47.74%)p1.09(51.87%)d0.01(0.40%)	0.000546000	1.087890366 Hartree
73	RY*(5)C2 s(17.76%)p0.24(4.19%)d4.39(78.04%)	0.000059591	2.638134744 Hartree
74	RY*(6)C2 s(0.00%)p1.00(8.69%)d10.50(91.31%)	0.000021497	1.719192455 Hartree
75	RY*(7)C2 s(80.67%)p0.02(1.39%)d0.22(17.95%)	0.000009632	3.256716576 Hartree
76	RY*(8)C2 s(0.00%)p1.00(13.00%)d6.69(87.00%)	0.000000754	1.833914862 Hartree
77	RY*(9)C2 s(1.75%)p1.49(2.62%)d54.53(95.63%)	0.000009901	2.383230113 Hartree
78	RY*(10)C2 s(0.11%)p1.01(0.11%)d99.99(99.78%)	0.000005087	2.117263899 Hartree
79	RY*(1)C3 s(60.12%)p0.66(39.75%)d0.00(0.13%)	0.002496087	1.783097599 Hartree
80	RY*(2)C3 s(39.95%)p1.17(46.70%)d0.33(13.35%)	0.000056538	1.223583979 Hartree
81	RY*(3)C3 s(78.70%)p0.26(20.13%)d0.01(1.17%)	0.000028348	2.912156493 Hartree
82	RY*(4)C3 s(0.00%)p1.00(99.06%)d0.01(0.94%)	0.000025762	0.603450636 Hartree
83	RY*(5)C3 s(12.34%)p7.10(87.66%)d0.00(0.00%)	0.000004954	0.940530920 Hartree
84	RY*(6)C3 s(0.53%)p0.90(0.48%)d99.99(98.98%)	0.000002221	2.061050995 Hartree
85	RY*(7)C3 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000000015	1.753386421 Hartree
86	RY*(8)C3 s(0.00%)p1.00(0.83%)d99.99(99.17%)	0.000000175	1.992861134 Hartree
87	RY*(9)C3 s(7.01%)p0.58(4.09%)d12.68(88.90%)	0.000004462	2.396238006 Hartree
88	RY*(10)C3 s(1.42%)p0.92(1.30%)d68.58(97.28%)	0.000001641	1.934163534 Hartree
89	RY*(1)H4 s(100.00%)	0.000452331	0.514926847 Hartree
90	RY*(1)O5 s(0.00%)p1.00(97.20%)d0.03(2.80%)	0.001977686	1.074188393 Hartree
91	RY*(2)O5 s(17.00%)p4.40(74.78%)d0.48(8.22%)	0.001923267	1.140960546 Hartree
92	RY*(3)O5 s(25.08%)p2.71(67.95%)d0.28(6.98%)	0.000687753	1.687662595 Hartree
93	RY*(4)O5 s(56.68%)p0.59(33.55%)d0.17(9.77%)	0.000208295	1.860217009 Hartree
94	RY*(5)O5 s(0.00%)p1.00(0.10%)d99.99(99.90%)	0.000164646	1.971869888 Hartree
95	RY*(6)O5 s(2.29%)p6.34(14.56%)d36.24(83.15%)	0.000057001	2.264757008 Hartree
96	RY*(7)O5 s(88.90%)p0.04(3.69%)d0.08(7.40%)	0.000033133	3.644422629 Hartree
97	RY*(8)O5 s(7.87%)p0.63(4.96%)d11.08(87.17%)	0.000009159	2.377413122 Hartree
98	RY*(9)O5 s(0.00%)p1.00(2.76%)d35.23(97.24%)	0.000012761	1.896410620 Hartree
99	RY*(10)O5 s(2.20%)p0.30(0.67%)d44.06(97.13%)	0.000007387	2.124880381 Hartree
100	RY*(1)C6 s(0.34%)p99.99(95.83%)d11.25(3.83%)	0.006315957	0.995457387 Hartree
101	RY*(2)C6 s(0.14%)p99.99(91.26%)d63.41(8.60%)	0.004779371	1.119259239 Hartree
102	RY*(3)C6 s(0.00%)p1.00(9.04%)d10.07(90.96%)	0.001615949	1.779841692 Hartree
103	RY*(4)C6 s(55.78%)p0.01(0.29%)d0.79(43.93%)	0.001032849	1.723842531 Hartree
104	RY*(5)C6 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000719791	1.896968687 Hartree
105	RY*(6)C6 s(0.00%)p1.00(90.91%)d0.10(9.09%)	0.000242968	0.773764730 Hartree
106	RY*(7)C6 s(17.56%)p0.54(9.52%)d4.15(72.92%)	0.000214650	1.999986707 Hartree
107	RY*(8)C6 s(28.94%)p0.10(2.78%)d2.36(68.29%)	0.000159218	1.992482368 Hartree
108	RY*(9)C6 s(64.95%)p0.00(0.28%)d0.54(34.77%)	0.000058683	3.624752670 Hartree
109	RY*(10)C6 s(32.46%)p0.00(0.14%)d2.08(67.40%)	0.000008994	2.768171797 Hartree
110	RY*(1)C7 s(0.43%)p99.99(92.46%)d16.72(7.12%)	0.003610494	1.235422754 Hartree
111	RY*(2)C7 s(0.36%)p99.99(98.83%)d2.24(0.81%)	0.002427106	0.828738420 Hartree
112	RY*(3)C7 s(0.00%)p1.00(2.08%)d47.05(97.92%)	0.000594345	1.899335971 Hartree
113	RY*(4)C7 s(0.00%)p1.00(91.37%)d0.09(8.63%)	0.000454213	0.710048767 Hartree
114	RY*(5)C7 s(77.54%)p0.00(0.14%)d0.29(22.33%)	0.000309486	1.332370934 Hartree
115	RY*(6)C7 s(14.83%)p0.07(1.10%)d5.67(84.07%)	0.000107184	2.149908271 Hartree
116	RY*(7)C7 s(52.19%)p0.04(2.34%)d0.87(45.46%)	0.000044232	3.283902383 Hartree
117	RY*(8)C7 s(51.10%)p0.08(4.15%)d0.88(44.74%)	0.000018601	3.058098817 Hartree
118	RY*(9)C7 s(0.00%)p1.00(6.58%)d14.19(93.42%)	0.000019433	1.735136380 Hartree
119	RY*(10)C7 s(3.60%)p0.30(1.07%)d26.49(95.33%)	0.000012997	2.285884818 Hartree
120	RY*(1)C8 s(0.50%)p99.99(92.73%)d13.50(6.77%)	0.004721175	1.244143301 Hartree
121	RY*(2)C8 s(0.18%)p99.99(98.33%)d8.57(1.50%)	0.002770958	0.710943199 Hartree
122	RY*(3)C8 s(0.00%)p1.00(0.53%)d99.99(99.47%)	0.000670657	1.916634283 Hartree
123	RY*(4)C8 s(0.00%)p1.00(88.27%)d0.13(11.73%)	0.000339843	0.732063916 Hartree
124	RY*(5)C8 s(95.49%)p0.00(0.16%)d0.05(4.35%)	0.000231025	1.124895625 Hartree
125	RY*(6)C8 s(1.58%)p1.03(1.63%)d61.22(96.79%)	0.000085472	2.306600681 Hartree
126	RY*(7)C8 s(53.95%)p0.01(0.41%)d0.85(45.64%)	0.000041023	3.388124434 Hartree
127	RY*(8)C8 s(7.21%)p0.95(6.83%)d11.93(85.96%)	0.000016229	2.167744629 Hartree
128	RY*(9)C8 s(0.00%)p1.00(11.24%)d7.89(88.76%)	0.000001975	1.682569611 Hartree
129	RY*(10)C8 s(41.14%)p0.00(0.01%)d1.43(58.85%)	0.000006629	3.006670060 Hartree
130	RY*(1)C9 s(0.44%)p99.99(92.35%)d16.39(7.21%)	0.004548922	1.252736233 Hartree
131	RY*(2)C9 s(0.00%)p1.00(98.35%)d0.02(1.65%)	0.002539219	0.713402235 Hartree
132	RY*(3)C9 s(0.00%)p1.00(4.33%)d22.10(95.67%)	0.000567070	1.868117281 Hartree
133	RY*(4)C9 s(0.00%)p1.00(85.93%)d0.16(14.07%)	0.000472969	0.772154168 Hartree
134	RY*(5)C9 s(94.40%)p0.00(0.05%)d0.06(5.54%)	0.000166337	1.083627578 Hartree
135	RY*(6)C9 s(0.20%)p8.54(1.69%)d99.99(98.11%)	0.000089002	2.327868957 Hartree
136	RY*(7)C9 s(56.85%)p0.00(0.12%)d0.76(43.03%)	0.000041362	3.447798610 Hartree
137	RY*(8)C9 s(0.00%)p1.00(9.78%)d9.23(90.22%)	0.000000595	1.701718542 Hartree
138	RY*(9)C9 s(11.73%)p0.60(7.01%)d6.92(81.26%)	0.000010228	2.223016719 Hartree
139	RY*(10)C9 s(36.42%)p0.01(0.53%)d1.73(63.05%)	0.000004816	2.895795567 Hartree
140	RY*(1)C10 s(0.37%)p99.99(92.69%)d18.51(6.93%)	0.004552745	1.246575146 Hartree
141	RY*(2)C10 s(0.00%)p1.00(98.49%)d0.02(1.51%)	0.002651586	0.709710039 Hartree
142	RY*(3)C10 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000681605	1.921913533 Hartree
143	RY*(4)C10 s(0.00%)p1.00(87.41%)d0.14(12.59%)	0.000301516	0.740798008 Hartree
144	RY*(5)C10 s(94.34%)p0.00(0.04%)d0.06(5.63%)	0.000187529	1.091909275 Hartree
145	RY*(6)C10 s(0.38%)p3.92(1.49%)d99.99(98.12%)	0.000092684	2.337694302 Hartree
146	RY*(7)C10 s(57.50%)p0.01(0.60%)d0.73(41.90%)	0.000042165	3.477183650 Hartree
147	RY*(8)C10 s(10.82%)p0.63(6.76%)d7.62(82.42%)	0.000013525	2.154263602 Hartree
148	RY*(9)C10 s(0.00%)p1.00(12.50%)d7.00(87.50%)	0.000001826	1.668683665 Hartree
149	RY*(10)C10 s(36.63%)p0.00(0.02%)d1.73(63.35%)	0.000006315	2.913363648 Hartree
150	RY*(1)C11 s(0.83%)p99.99(92.13%)d8.50(7.04%)	0.004206518	1.265803300 Hartree
151	RY*(2)C11 s(0.04%)p99.99(98.53%)d38.29(1.43%)	0.002607849	0.725386967 Hartree
152	RY*(3)C11 s(0.00%)p1.00(2.47%)d39.51(97.53%)	0.000573489	1.894552026 Hartree
153	RY*(4)C11 s(0.00%)p1.00(92.31%)d0.08(7.69%)	0.000458704	0.701174052 Hartree
154	RY*(5)C11 s(95.68%)p0.00(0.28%)d0.04(4.05%)	0.000263678	1.113287764 Hartree
155	RY*(6)C11 s(2.88%)p0.61(1.76%)d33.08(95.36%)	0.000078514	2.341979757 Hartree
156	RY*(7)C11 s(40.51%)p0.03(1.41%)d1.43(58.08%)	0.000044370	3.175385492 Hartree
157	RY*(8)C11 s(52.05%)p0.07(3.90%)d0.85(44.06%)	0.000015564	3.097595813 Hartree
158	RY*(9)C11 s(0.00%)p1.00(5.27%)d17.99(94.73%)	0.000022421	1.751192142 Hartree
159	RY*(10)C11 s(8.06%)p0.26(2.10%)d11.15(89.84%)	0.000011086	2.325127187 Hartree
160	RY*(1)H12 s(100.00%)	0.001086051	0.574214652 Hartree
161	RY*(1)H13 s(100.00%)	0.000711523	0.561814626 Hartree
162	RY*(1)H14 s(100.00%)	0.000747647	0.565583274 Hartree
163	RY*(1)H15 s(100.00%)	0.000761416	0.561077983 Hartree
164	RY*(1)H16 s(100.00%)	0.000874233	0.638100252 Hartree
165	RY*(1)H17 s(100.00%)	0.002016149	0.624962793 Hartree
166	RY*(1)H18 s(100.00%)	0.002016149	0.624962793 Hartree

Natural Bond Orbitals

Display Range		- / 166
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	8379, 8380	1.985947644	-0.653189587 Hartree
2	BD(1)C1-O5	8381, 8382	1.988263471	-0.742083205 Hartree
3	BD(1)C1-H17	8383, 8384	1.981346012	-0.539880096 Hartree
4	BD(1)C1-H18	8385, 8386	1.981346013	-0.539880096 Hartree
5	BD(1)C2-C3	8387, 8388	1.989374637	-0.858830418 Hartree
6	BD(2)C2-C3	8389, 8390	1.989849331	-0.282750010 Hartree
7	BD(3)C2-C3	8391, 8392	1.969951787	-0.282339444 Hartree
8	BD(1)C3-H4	8393, 8394	1.987894986	-0.584660080 Hartree
9	BD(1)O5-C6	8395, 8396	1.986994930	-0.751311878 Hartree
10	BD(1)C6-C7	8397, 8398	1.983188542	-0.690904823 Hartree
11	BD(2)C6-C7	8399, 8400	1.663967983	-0.249672314 Hartree
12	BD(1)C6-C11	8401, 8402	1.980975896	-0.692555072 Hartree
13	BD(1)C7-C8	8403, 8404	1.977305630	-0.675923471 Hartree
14	BD(1)C7-H16	8405, 8406	1.980262506	-0.527911467 Hartree
15	BD(1)C8-C9	8407, 8408	1.983397615	-0.672071494 Hartree
16	BD(2)C8-C9	8409, 8410	1.673807529	-0.239330345 Hartree
17	BD(1)C8-H15	8411, 8412	1.984053381	-0.522882899 Hartree
18	BD(1)C9-C10	8413, 8414	1.983632549	-0.672135977 Hartree
19	BD(1)C9-H14	8415, 8416	1.984281474	-0.518327774 Hartree
20	BD(1)C10-C11	8417, 8418	1.976274314	-0.674216887 Hartree
21	BD(2)C10-C11	8419, 8420	1.687580016	-0.241611212 Hartree
22	BD(1)C10-H13	8421, 8422	1.983395962	-0.522504386 Hartree
23	BD(1)C11-H12	8423, 8424	1.981268722	-0.517593380 Hartree
24	CR(1)C1	8425	1.999160112	-10.167879837 Hartree
25	CR(1)C2	8426	1.998560145	-10.056965429 Hartree
26	CR(1)C3	8427	1.998303457	-10.046043375 Hartree
27	CR(1)O5	8428	1.999804612	-18.989310251 Hartree
28	CR(1)C6	8429	1.998664074	-10.138186183 Hartree
29	CR(1)C7	8430	1.999039696	-10.060263667 Hartree
30	CR(1)C8	8431	1.999150799	-10.063548621 Hartree
31	CR(1)C9	8432	1.999151272	-10.057021861 Hartree
32	CR(1)C10	8433	1.999146657	-10.064291086 Hartree
33	CR(1)C11	8434	1.999028782	-10.060728917 Hartree
34	LP(1)O5	8435	1.973925674	-0.584587847 Hartree
35	LP(2)O5	8436	1.883080299	-0.287717304 Hartree
36	RY*(1)C1	8437	0.002150399	1.286879560 Hartree
37	RY*(2)C1	8438	0.001713615	0.819965300 Hartree
38	RY*(3)C1	8439	0.001323897	1.846921588 Hartree
39	RY*(4)C1	8440	0.000637358	1.355143802 Hartree
40	RY*(5)C1	8441	0.000612035	1.620066475 Hartree
41	RY*(6)C1	8442	0.000490807	1.435546958 Hartree
42	RY*(7)C1	8443	0.000298417	2.157596925 Hartree
43	RY*(8)C1	8444	0.000082636	1.229802923 Hartree
44	RY*(9)C1	8445	0.000003027	4.185830114 Hartree
45	RY*(10)C1	8446	0.000009573	2.113380378 Hartree
46	RY*(1)C2	8447	0.004000584	1.328082570 Hartree
47	RY*(2)C2	8448	0.001821452	0.952469415 Hartree
48	RY*(3)C2	8449	0.001731589	0.789599455 Hartree
49	RY*(4)C2	8450	0.000546000	1.087890366 Hartree
50	RY*(5)C2	8451	0.000059591	2.638134744 Hartree
51	RY*(6)C2	8452	0.000021497	1.719192455 Hartree
52	RY*(7)C2	8453	0.000009632	3.256716576 Hartree
53	RY*(8)C2	8454	0.000000754	1.833914862 Hartree
54	RY*(9)C2	8455	0.000009901	2.383230113 Hartree
55	RY*(10)C2	8456	0.000005087	2.117263899 Hartree
56	RY*(1)C3	8457	0.002496087	1.783097599 Hartree
57	RY*(2)C3	8458	0.000056538	1.223583979 Hartree
58	RY*(3)C3	8459	0.000028348	2.912156493 Hartree
59	RY*(4)C3	8460	0.000025762	0.603450636 Hartree
60	RY*(5)C3	8461	0.000004954	0.940530920 Hartree
61	RY*(6)C3	8462	0.000002221	2.061050995 Hartree
62	RY*(7)C3	8463	0.000000015	1.753386421 Hartree
63	RY*(8)C3	8464	0.000000175	1.992861134 Hartree
64	RY*(9)C3	8465	0.000004462	2.396238006 Hartree
65	RY*(10)C3	8466	0.000001641	1.934163534 Hartree
66	RY*(1)H4	8467	0.000452331	0.514926847 Hartree
67	RY*(1)O5	8468	0.001977686	1.074188393 Hartree
68	RY*(2)O5	8469	0.001923267	1.140960546 Hartree
69	RY*(3)O5	8470	0.000687753	1.687662595 Hartree
70	RY*(4)O5	8471	0.000208295	1.860217009 Hartree
71	RY*(5)O5	8472	0.000164646	1.971869888 Hartree
72	RY*(6)O5	8473	0.000057001	2.264757008 Hartree
73	RY*(7)O5	8474	0.000033133	3.644422629 Hartree
74	RY*(8)O5	8475	0.000009159	2.377413122 Hartree
75	RY*(9)O5	8476	0.000012761	1.896410620 Hartree
76	RY*(10)O5	8477	0.000007387	2.124880381 Hartree
77	RY*(1)C6	8478	0.006315957	0.995457387 Hartree
78	RY*(2)C6	8479	0.004779371	1.119259239 Hartree
79	RY*(3)C6	8480	0.001615949	1.779841692 Hartree
80	RY*(4)C6	8481	0.001032849	1.723842531 Hartree
81	RY*(5)C6	8482	0.000719791	1.896968687 Hartree
82	RY*(6)C6	8483	0.000242968	0.773764730 Hartree
83	RY*(7)C6	8484	0.000214650	1.999986707 Hartree
84	RY*(8)C6	8485	0.000159218	1.992482368 Hartree
85	RY*(9)C6	8486	0.000058683	3.624752670 Hartree
86	RY*(10)C6	8487	0.000008994	2.768171797 Hartree
87	RY*(1)C7	8488	0.003610494	1.235422754 Hartree
88	RY*(2)C7	8489	0.002427106	0.828738420 Hartree
89	RY*(3)C7	8490	0.000594345	1.899335971 Hartree
90	RY*(4)C7	8491	0.000454213	0.710048767 Hartree
91	RY*(5)C7	8492	0.000309486	1.332370934 Hartree
92	RY*(6)C7	8493	0.000107184	2.149908271 Hartree
93	RY*(7)C7	8494	0.000044232	3.283902383 Hartree
94	RY*(8)C7	8495	0.000018601	3.058098817 Hartree
95	RY*(9)C7	8496	0.000019433	1.735136380 Hartree
96	RY*(10)C7	8497	0.000012997	2.285884818 Hartree
97	RY*(1)C8	8498	0.004721175	1.244143301 Hartree
98	RY*(2)C8	8499	0.002770958	0.710943199 Hartree
99	RY*(3)C8	8500	0.000670657	1.916634283 Hartree
100	RY*(4)C8	8501	0.000339843	0.732063916 Hartree
101	RY*(5)C8	8502	0.000231025	1.124895625 Hartree
102	RY*(6)C8	8503	0.000085472	2.306600681 Hartree
103	RY*(7)C8	8504	0.000041023	3.388124434 Hartree
104	RY*(8)C8	8505	0.000016229	2.167744629 Hartree
105	RY*(9)C8	8506	0.000001975	1.682569611 Hartree
106	RY*(10)C8	8507	0.000006629	3.006670060 Hartree
107	RY*(1)C9	8508	0.004548922	1.252736233 Hartree
108	RY*(2)C9	8509	0.002539219	0.713402235 Hartree
109	RY*(3)C9	8510	0.000567070	1.868117281 Hartree
110	RY*(4)C9	8511	0.000472969	0.772154168 Hartree
111	RY*(5)C9	8512	0.000166337	1.083627578 Hartree
112	RY*(6)C9	8513	0.000089002	2.327868957 Hartree
113	RY*(7)C9	8514	0.000041362	3.447798610 Hartree
114	RY*(8)C9	8515	0.000000595	1.701718542 Hartree
115	RY*(9)C9	8516	0.000010228	2.223016719 Hartree
116	RY*(10)C9	8517	0.000004816	2.895795567 Hartree
117	RY*(1)C10	8518	0.004552745	1.246575146 Hartree
118	RY*(2)C10	8519	0.002651586	0.709710039 Hartree
119	RY*(3)C10	8520	0.000681605	1.921913533 Hartree
120	RY*(4)C10	8521	0.000301516	0.740798008 Hartree
121	RY*(5)C10	8522	0.000187529	1.091909275 Hartree
122	RY*(6)C10	8523	0.000092684	2.337694302 Hartree
123	RY*(7)C10	8524	0.000042165	3.477183650 Hartree
124	RY*(8)C10	8525	0.000013525	2.154263602 Hartree
125	RY*(9)C10	8526	0.000001826	1.668683665 Hartree
126	RY*(10)C10	8527	0.000006315	2.913363648 Hartree
127	RY*(1)C11	8528	0.004206518	1.265803300 Hartree
128	RY*(2)C11	8529	0.002607849	0.725386967 Hartree
129	RY*(3)C11	8530	0.000573489	1.894552026 Hartree
130	RY*(4)C11	8531	0.000458704	0.701174052 Hartree
131	RY*(5)C11	8532	0.000263678	1.113287764 Hartree
132	RY*(6)C11	8533	0.000078514	2.341979757 Hartree
133	RY*(7)C11	8534	0.000044370	3.175385492 Hartree
134	RY*(8)C11	8535	0.000015564	3.097595813 Hartree
135	RY*(9)C11	8536	0.000022421	1.751192142 Hartree
136	RY*(10)C11	8537	0.000011086	2.325127187 Hartree
137	RY*(1)H12	8538	0.001086051	0.574214652 Hartree
138	RY*(1)H13	8539	0.000711523	0.561814626 Hartree
139	RY*(1)H14	8540	0.000747647	0.565583274 Hartree
140	RY*(1)H15	8541	0.000761416	0.561077983 Hartree
141	RY*(1)H16	8542	0.000874233	0.638100252 Hartree
142	RY*(1)H17	8543	0.002016149	0.624962793 Hartree
143	RY*(1)H18	8544	0.002016149	0.624962793 Hartree
144	BD*(1)C1-C2		0.017356366	0.366641813 Hartree
145	BD*(1)C1-O5		0.030499319	0.211425457 Hartree
146	BD*(1)C1-H17		0.020353919	0.442879744 Hartree
147	BD*(1)C1-H18		0.020353919	0.442879744 Hartree
148	BD*(1)C2-C3		0.014986280	1.036313447 Hartree
149	BD*(2)C2-C3		0.021160372	0.118168824 Hartree
150	BD*(3)C2-C3		0.010242588	0.120870589 Hartree
151	BD*(1)C3-H4		0.005932719	0.442220412 Hartree
152	BD*(1)O5-C6		0.035468007	0.228738734 Hartree
153	BD*(1)C6-C7		0.022175098	0.529936058 Hartree
154	BD*(2)C6-C7		0.384447538	0.020094091 Hartree
155	BD*(1)C6-C11		0.017376644	0.533189943 Hartree
156	BD*(1)C7-C8		0.013810178	0.543622523 Hartree
157	BD*(1)C7-H16		0.011282412	0.461541923 Hartree
158	BD*(1)C8-C9		0.013275351	0.542232173 Hartree
159	BD*(2)C8-C9		0.338801477	0.027428173 Hartree
160	BD*(1)C8-H15		0.010292941	0.470743993 Hartree
161	BD*(1)C9-C10		0.013501872	0.542218047 Hartree
162	BD*(1)C9-H14		0.010390785	0.473768775 Hartree
163	BD*(1)C10-C11		0.011530770	0.541414788 Hartree
164	BD*(2)C10-C11		0.336012494	0.026295983 Hartree
165	BD*(1)C10-H13		0.009846158	0.472330658 Hartree
166	BD*(1)C11-H12		0.010745911	0.472310804 Hartree

Quote

It takes a long time to grow an old friend. -- John Leonard

WebMO Job Summary

610687: C9H8O, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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