WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₄H₆O₂
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-306.574920611 Hartree
Dipole Moment	1.8502 Debye
Server	batch (272977)
CPU time	83.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	9.4211509	0.31425576757
b	2.2327490	0.07447649000
c	1.8253212	0.06088616145

Partial Charges

Atom	Symbol	Charge
1	C	-0.486539
2	C	0.634833
3	O	-0.379670
4	C	0.256902
5	C	-0.361909
6	H	0.101228
7	H	0.100240
8	H	0.143211
9	O	-0.450829
10	H	0.150059
11	H	0.146237
12	H	0.146237

Molecular Orbitals

Display Range		- / 198
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.19094 Hartree
2	-	2	-19.12776 Hartree
3	-	2	-10.31848 Hartree
4	-	2	-10.23829 Hartree
5	-	2	-10.19140 Hartree
6	-	2	-10.17317 Hartree
7	-	2	-1.12895 Hartree
8	-	2	-1.04505 Hartree
9	-	2	-0.80315 Hartree
10	-	2	-0.75364 Hartree
11	-	2	-0.64163 Hartree
12	-	2	-0.57355 Hartree
13	-	2	-0.51405 Hartree
14	-	2	-0.49192 Hartree
15	-	2	-0.49150 Hartree
16	-	2	-0.44813 Hartree
17	-	2	-0.42856 Hartree
18	-	2	-0.41930 Hartree
19	-	2	-0.41863 Hartree
20	-	2	-0.37324 Hartree
21	-	2	-0.36584 Hartree
22	-	2	-0.29803 Hartree
23	-	2	-0.26433 Hartree
24	-	0	-0.02898 Hartree
25	-	0	0.00202 Hartree
26	-	0	0.01372 Hartree
27	-	0	0.02221 Hartree
28	-	0	0.03418 Hartree
29	-	0	0.04443 Hartree
30	-	0	0.04535 Hartree
31	-	0	0.05195 Hartree
32	-	0	0.07126 Hartree
33	-	0	0.07127 Hartree
34	-	0	0.08413 Hartree
35	-	0	0.09996 Hartree
36	-	0	0.10960 Hartree
37	-	0	0.11589 Hartree
38	-	0	0.12983 Hartree
39	-	0	0.13078 Hartree
40	-	0	0.14279 Hartree
41	-	0	0.15582 Hartree
42	-	0	0.16744 Hartree
43	-	0	0.17971 Hartree
44	-	0	0.19785 Hartree
45	-	0	0.20051 Hartree
46	-	0	0.21446 Hartree
47	-	0	0.22264 Hartree
48	-	0	0.22742 Hartree
49	-	0	0.22848 Hartree
50	-	0	0.24992 Hartree
51	-	0	0.26680 Hartree
52	-	0	0.27846 Hartree
53	-	0	0.29893 Hartree
54	-	0	0.30016 Hartree
55	-	0	0.30522 Hartree
56	-	0	0.32437 Hartree
57	-	0	0.34030 Hartree
58	-	0	0.37961 Hartree
59	-	0	0.40122 Hartree
60	-	0	0.40496 Hartree
61	-	0	0.44267 Hartree
62	-	0	0.45239 Hartree
63	-	0	0.46869 Hartree
64	-	0	0.48791 Hartree
65	-	0	0.50031 Hartree
66	-	0	0.50333 Hartree
67	-	0	0.53191 Hartree
68	-	0	0.55277 Hartree
69	-	0	0.57354 Hartree
70	-	0	0.59909 Hartree
71	-	0	0.61001 Hartree
72	-	0	0.61415 Hartree
73	-	0	0.64109 Hartree
74	-	0	0.65107 Hartree
75	-	0	0.66265 Hartree
76	-	0	0.66827 Hartree
77	-	0	0.67843 Hartree
78	-	0	0.70437 Hartree
79	-	0	0.73048 Hartree
80	-	0	0.74377 Hartree
81	-	0	0.76964 Hartree
82	-	0	0.79850 Hartree
83	-	0	0.81101 Hartree
84	-	0	0.84066 Hartree
85	-	0	0.84866 Hartree
86	-	0	0.87152 Hartree
87	-	0	0.87292 Hartree
88	-	0	0.93774 Hartree
89	-	0	0.97471 Hartree
90	-	0	0.99056 Hartree
91	-	0	1.00006 Hartree
92	-	0	1.06184 Hartree
93	-	0	1.06863 Hartree
94	-	0	1.07382 Hartree
95	-	0	1.10662 Hartree
96	-	0	1.13764 Hartree
97	-	0	1.16953 Hartree
98	-	0	1.17166 Hartree
99	-	0	1.18716 Hartree
100	-	0	1.20194 Hartree
101	-	0	1.21650 Hartree
102	-	0	1.26239 Hartree
103	-	0	1.32318 Hartree
104	-	0	1.33375 Hartree
105	-	0	1.38779 Hartree
106	-	0	1.43128 Hartree
107	-	0	1.45271 Hartree
108	-	0	1.48299 Hartree
109	-	0	1.52980 Hartree
110	-	0	1.60491 Hartree
111	-	0	1.62280 Hartree
112	-	0	1.64994 Hartree
113	-	0	1.67173 Hartree
114	-	0	1.70319 Hartree
115	-	0	1.70790 Hartree
116	-	0	1.72383 Hartree
117	-	0	1.79012 Hartree
118	-	0	1.84260 Hartree
119	-	0	1.90851 Hartree
120	-	0	1.94185 Hartree
121	-	0	1.99116 Hartree
122	-	0	2.01088 Hartree
123	-	0	2.01482 Hartree
124	-	0	2.11226 Hartree
125	-	0	2.12313 Hartree
126	-	0	2.20178 Hartree
127	-	0	2.22033 Hartree
128	-	0	2.22787 Hartree
129	-	0	2.31062 Hartree
130	-	0	2.32261 Hartree
131	-	0	2.35689 Hartree
132	-	0	2.35711 Hartree
133	-	0	2.37611 Hartree
134	-	0	2.45614 Hartree
135	-	0	2.53756 Hartree
136	-	0	2.55521 Hartree
137	-	0	2.58210 Hartree
138	-	0	2.61399 Hartree
139	-	0	2.65045 Hartree
140	-	0	2.70441 Hartree
141	-	0	2.71910 Hartree
142	-	0	2.75152 Hartree
143	-	0	2.78882 Hartree
144	-	0	2.82851 Hartree
145	-	0	2.84243 Hartree
146	-	0	2.87618 Hartree
147	-	0	3.03317 Hartree
148	-	0	3.04241 Hartree
149	-	0	3.08309 Hartree
150	-	0	3.18178 Hartree
151	-	0	3.19196 Hartree
152	-	0	3.23389 Hartree
153	-	0	3.24705 Hartree
154	-	0	3.29272 Hartree
155	-	0	3.29329 Hartree
156	-	0	3.34834 Hartree
157	-	0	3.36152 Hartree
158	-	0	3.38301 Hartree
159	-	0	3.41102 Hartree
160	-	0	3.44930 Hartree
161	-	0	3.46494 Hartree
162	-	0	3.47347 Hartree
163	-	0	3.52102 Hartree
164	-	0	3.62721 Hartree
165	-	0	3.67004 Hartree
166	-	0	3.67310 Hartree
167	-	0	3.70179 Hartree
168	-	0	3.73854 Hartree
169	-	0	3.86608 Hartree
170	-	0	3.91933 Hartree
171	-	0	4.00749 Hartree
172	-	0	4.18510 Hartree
173	-	0	4.18713 Hartree
174	-	0	4.25876 Hartree
175	-	0	4.37830 Hartree
176	-	0	4.82259 Hartree
177	-	0	4.96596 Hartree
178	-	0	5.04401 Hartree
179	-	0	5.24847 Hartree
180	-	0	5.38398 Hartree
181	-	0	5.84279 Hartree
182	-	0	6.09732 Hartree
183	-	0	6.75433 Hartree
184	-	0	6.86040 Hartree
185	-	0	6.88234 Hartree
186	-	0	6.96086 Hartree
187	-	0	7.01994 Hartree
188	-	0	7.09473 Hartree
189	-	0	7.20306 Hartree
190	-	0	7.23802 Hartree
191	-	0	7.46567 Hartree
192	-	0	7.48192 Hartree
193	-	0	23.81340 Hartree
194	-	0	23.97180 Hartree
195	-	0	24.09266 Hartree
196	-	0	24.15238 Hartree
197	-	0	49.97044 Hartree
198	-	0	49.99092 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67171
2	C	0.82349
3	O	-0.56412
4	C	0.13328
5	C	-0.43383
6	H	0.20603
7	H	0.20173
8	H	0.20525
9	O	-0.59245
10	H	0.22771
11	H	0.23232
12	H	0.23232

Natural Atomic Orbitals

Display Range		- / 198
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999985695	-10.191275475 Hartree
2	C1 Val(2s)	1.126353793	-0.208359329 Hartree
3	C1 Ryd(3s)	0.000371330	1.588289939 Hartree
4	C1 Ryd(4s)	0.000088883	3.826652692 Hartree
5	C1 Ryd(5s)	0.000004247	18.147027672 Hartree
6	C1 Val(2p)	1.088498511	-0.114812713 Hartree
7	C1 Ryd(3p)	0.001081528	0.622750090 Hartree
8	C1 Ryd(4p)	0.000143615	1.790907564 Hartree
9	C1 Ryd(5p)	0.000040953	2.449459978 Hartree
10	C1 Val(2p)	1.225692300	-0.121092931 Hartree
11	C1 Ryd(3p)	0.002187490	0.616064023 Hartree
12	C1 Ryd(4p)	0.000054948	1.342073843 Hartree
13	C1 Ryd(5p)	0.000011678	2.389733869 Hartree
14	C1 Val(2p)	1.220443234	-0.128200160 Hartree
15	C1 Ryd(3p)	0.000353674	0.522447759 Hartree
16	C1 Ryd(4p)	0.000040228	1.187047467 Hartree
17	C1 Ryd(5p)	0.000002817	2.261463661 Hartree
18	C1 Ryd(3d)	0.000827891	1.654684484 Hartree
19	C1 Ryd(4d)	0.000082474	3.290023994 Hartree
20	C1 Ryd(3d)	0.000183351	1.361773414 Hartree
21	C1 Ryd(4d)	0.000058393	2.971490828 Hartree
22	C1 Ryd(3d)	0.001664832	1.606718594 Hartree
23	C1 Ryd(4d)	0.000029861	3.254598497 Hartree
24	C1 Ryd(3d)	0.002109482	1.806543458 Hartree
25	C1 Ryd(4d)	0.000067466	3.276498060 Hartree
26	C1 Ryd(3d)	0.001308415	1.692066182 Hartree
27	C1 Ryd(4d)	0.000021384	3.290207242 Hartree
28	C2 Cor(1s)	1.999985193	-10.318374200 Hartree
29	C2 Val(2s)	0.786271652	-0.108848614 Hartree
30	C2 Ryd(3s)	0.003717979	0.921479121 Hartree
31	C2 Ryd(4s)	0.000164874	2.402478130 Hartree
32	C2 Ryd(5s)	0.000037726	19.997224169 Hartree
33	C2 Val(2p)	0.896320770	-0.049848273 Hartree
34	C2 Ryd(3p)	0.005172223	1.522187335 Hartree
35	C2 Ryd(4p)	0.000453067	1.229375841 Hartree
36	C2 Ryd(5p)	0.000107989	2.491662019 Hartree
37	C2 Val(2p)	0.705972766	0.037383375 Hartree
38	C2 Ryd(3p)	0.018056650	1.048079692 Hartree
39	C2 Ryd(4p)	0.000340958	0.733421624 Hartree
40	C2 Ryd(5p)	0.000081624	2.566380755 Hartree
41	C2 Val(2p)	0.749340476	-0.142929504 Hartree
42	C2 Ryd(3p)	0.001451394	0.777490516 Hartree
43	C2 Ryd(5p)	0.000160685	0.421533284 Hartree
44	C2 Ryd(4p)	0.000169209	2.255571071 Hartree
45	C2 Ryd(3d)	0.002712171	2.898170603 Hartree
46	C2 Ryd(4d)	0.000092048	3.061187649 Hartree
47	C2 Ryd(3d)	0.000713112	2.339718430 Hartree
48	C2 Ryd(4d)	0.000029659	2.230702695 Hartree
49	C2 Ryd(3d)	0.002234701	2.493915561 Hartree
50	C2 Ryd(4d)	0.000115592	2.283633505 Hartree
51	C2 Ryd(3d)	0.002168429	2.898733669 Hartree
52	C2 Ryd(4d)	0.000153142	3.219222628 Hartree
53	C2 Ryd(3d)	0.000373977	2.641439340 Hartree
54	C2 Ryd(4d)	0.000116634	2.741664178 Hartree
55	O3 Cor(1s)	1.999994286	-19.190863216 Hartree
56	O3 Val(2s)	1.618776898	-0.747525365 Hartree
57	O3 Ryd(3s)	0.001898836	1.707007244 Hartree
58	O3 Ryd(4s)	0.000401508	1.456351218 Hartree
59	O3 Ryd(5s)	0.000000165	49.043219978 Hartree
60	O3 Val(2p)	1.461486095	-0.332390313 Hartree
61	O3 Ryd(3p)	0.002281613	1.015748863 Hartree
62	O3 Ryd(4p)	0.000334331	1.185026117 Hartree
63	O3 Ryd(5p)	0.000005058	5.104730004 Hartree
64	O3 Val(2p)	1.694319265	-0.353903755 Hartree
65	O3 Ryd(3p)	0.005831624	0.676451506 Hartree
66	O3 Ryd(4p)	0.000301212	1.023455545 Hartree
67	O3 Ryd(5p)	0.000016537	5.170616933 Hartree
68	O3 Val(2p)	1.763746833	-0.347049202 Hartree
69	O3 Ryd(3p)	0.002497552	0.459142015 Hartree
70	O3 Ryd(4p)	0.000135799	0.897309716 Hartree
71	O3 Ryd(5p)	0.000002445	4.891074857 Hartree
72	O3 Ryd(3d)	0.003003011	2.164668069 Hartree
73	O3 Ryd(4d)	0.000074019	7.163280807 Hartree
74	O3 Ryd(3d)	0.000464171	1.731578449 Hartree
75	O3 Ryd(4d)	0.000029163	6.905810022 Hartree
76	O3 Ryd(3d)	0.002654008	1.678351676 Hartree
77	O3 Ryd(4d)	0.000010866	6.848886476 Hartree
78	O3 Ryd(3d)	0.003574420	2.261290747 Hartree
79	O3 Ryd(4d)	0.000041429	7.192577320 Hartree
80	O3 Ryd(3d)	0.002238981	1.873618222 Hartree
81	O3 Ryd(4d)	0.000002847	6.944494777 Hartree
82	C4 Cor(1s)	1.999984572	-10.238162492 Hartree
83	C4 Val(2s)	0.946217700	-0.142153784 Hartree
84	C4 Ryd(3s)	0.004950034	0.990027099 Hartree
85	C4 Ryd(4s)	0.000092329	2.780982942 Hartree
86	C4 Ryd(5s)	0.000008336	20.708342498 Hartree
87	C4 Val(2p)	0.731626354	-0.011644541 Hartree
88	C4 Ryd(3p)	0.004609047	1.059512146 Hartree
89	C4 Ryd(4p)	0.000133602	1.317812163 Hartree
90	C4 Ryd(5p)	0.000121779	2.697289063 Hartree
91	C4 Val(2p)	1.175186494	-0.065931601 Hartree
92	C4 Ryd(3p)	0.004411738	1.344759039 Hartree
93	C4 Ryd(4p)	0.000360852	1.322857633 Hartree
94	C4 Ryd(5p)	0.000142766	2.792630773 Hartree
95	C4 Val(2p)	0.991616337	-0.137624067 Hartree
96	C4 Ryd(3p)	0.001690134	0.542496133 Hartree
97	C4 Ryd(4p)	0.000465609	0.481928486 Hartree
98	C4 Ryd(5p)	0.000016605	2.474747562 Hartree
99	C4 Ryd(3d)	0.001166411	2.920842231 Hartree
100	C4 Ryd(4d)	0.000159957	3.227242053 Hartree
101	C4 Ryd(3d)	0.000892754	2.147654163 Hartree
102	C4 Ryd(4d)	0.000028761	2.251424936 Hartree
103	C4 Ryd(3d)	0.000349862	2.073888018 Hartree
104	C4 Ryd(4d)	0.000054308	2.220575183 Hartree
105	C4 Ryd(3d)	0.001480664	2.736370630 Hartree
106	C4 Ryd(4d)	0.000178082	3.003915464 Hartree
107	C4 Ryd(3d)	0.000673846	2.467085430 Hartree
108	C4 Ryd(4d)	0.000099594	2.787323885 Hartree
109	C5 Cor(1s)	1.999986484	-10.173075117 Hartree
110	C5 Val(2s)	1.056967384	-0.150365645 Hartree
111	C5 Ryd(3s)	0.001977000	1.418878216 Hartree
112	C5 Ryd(4s)	0.000021370	18.258089063 Hartree
113	C5 Ryd(5s)	0.000003189	1.355165789 Hartree
114	C5 Val(2p)	1.160788295	-0.054839965 Hartree
115	C5 Ryd(3p)	0.003117556	0.787736286 Hartree
116	C5 Ryd(4p)	0.000143539	1.619157923 Hartree
117	C5 Ryd(5p)	0.000025505	2.227998666 Hartree
118	C5 Val(2p)	1.138986268	-0.053194867 Hartree
119	C5 Ryd(3p)	0.002056501	0.745109737 Hartree
120	C5 Ryd(4p)	0.000157840	1.764935846 Hartree
121	C5 Ryd(5p)	0.000052613	2.306507619 Hartree
122	C5 Val(2p)	1.062130639	-0.129521824 Hartree
123	C5 Ryd(3p)	0.002380038	0.455933542 Hartree
124	C5 Ryd(4p)	0.000118562	1.139361819 Hartree
125	C5 Ryd(5p)	0.000001566	1.884900176 Hartree
126	C5 Ryd(3d)	0.001919629	2.420028454 Hartree
127	C5 Ryd(4d)	0.000049330	3.371900141 Hartree
128	C5 Ryd(3d)	0.000194264	1.426159388 Hartree
129	C5 Ryd(4d)	0.000014424	2.691420750 Hartree
130	C5 Ryd(3d)	0.000635984	1.499339148 Hartree
131	C5 Ryd(4d)	0.000008850	2.732429667 Hartree
132	C5 Ryd(3d)	0.000672381	2.149121471 Hartree
133	C5 Ryd(4d)	0.000151564	3.150027748 Hartree
134	C5 Ryd(3d)	0.001233437	1.890829418 Hartree
135	C5 Ryd(4d)	0.000038309	3.093369955 Hartree
136	H6 Val(1s)	0.792657474	0.046834672 Hartree
137	H6 Ryd(2s)	0.000454911	0.420164827 Hartree
138	H6 Ryd(3s)	0.000080722	2.311320631 Hartree
139	H6 Ryd(2p)	0.000541794	2.560280058 Hartree
140	H6 Ryd(2p)	0.000058305	2.046675909 Hartree
141	H6 Ryd(2p)	0.000178310	1.750242220 Hartree
142	H7 Val(1s)	0.795862802	0.047264775 Hartree
143	H7 Ryd(2s)	0.001564363	0.461128403 Hartree
144	H7 Ryd(3s)	0.000089677	2.250487798 Hartree
145	H7 Ryd(2p)	0.000160558	2.111324748 Hartree
146	H7 Ryd(2p)	0.000451341	2.490995349 Hartree
147	H7 Ryd(2p)	0.000144684	1.755056595 Hartree
148	H8 Val(1s)	0.791954640	0.045925218 Hartree
149	H8 Ryd(2s)	0.001603553	0.536778612 Hartree
150	H8 Ryd(3s)	0.000184147	2.298042657 Hartree
151	H8 Ryd(2p)	0.000170146	2.164348521 Hartree
152	H8 Ryd(2p)	0.000703134	2.576318165 Hartree
153	H8 Ryd(2p)	0.000130742	1.756096658 Hartree
154	O9 Cor(1s)	1.999994840	-19.127005340 Hartree
155	O9 Val(2s)	1.701675818	-0.682598564 Hartree
156	O9 Ryd(3s)	0.000228007	2.589740388 Hartree
157	O9 Ryd(4s)	0.000033117	1.358040070 Hartree
158	O9 Ryd(5s)	0.000002056	47.877546887 Hartree
159	O9 Val(2p)	1.802453732	-0.281221088 Hartree
160	O9 Ryd(3p)	0.002655731	0.703316365 Hartree
161	O9 Ryd(4p)	0.000035985	1.147054786 Hartree
162	O9 Ryd(5p)	0.000006595	5.290643730 Hartree
163	O9 Val(2p)	1.618613897	-0.294576123 Hartree
164	O9 Ryd(3p)	0.000563522	0.800786968 Hartree
165	O9 Ryd(4p)	0.000168265	1.104110197 Hartree
166	O9 Ryd(5p)	0.000016662	5.883078372 Hartree
167	O9 Val(2p)	1.444689303	-0.268023693 Hartree
168	O9 Ryd(3p)	0.000995139	0.527707125 Hartree
169	O9 Ryd(4p)	0.000029474	0.978182159 Hartree
170	O9 Ryd(5p)	0.000007959	4.902268700 Hartree
171	O9 Ryd(3d)	0.006087419	2.037631364 Hartree
172	O9 Ryd(4d)	0.000025877	7.079875790 Hartree
173	O9 Ryd(3d)	0.000870912	1.590965761 Hartree
174	O9 Ryd(4d)	0.000005805	6.795713296 Hartree
175	O9 Ryd(3d)	0.004745759	1.739186396 Hartree
176	O9 Ryd(4d)	0.000011814	6.952945446 Hartree
177	O9 Ryd(3d)	0.006271572	2.015643503 Hartree
178	O9 Ryd(4d)	0.000038246	7.088900722 Hartree
179	O9 Ryd(3d)	0.002223641	1.790310049 Hartree
180	O9 Ryd(4d)	0.000002593	6.909267874 Hartree
181	H10 Val(1s)	0.771178968	0.040326068 Hartree
182	H10 Ryd(2s)	0.000592075	0.466802015 Hartree
183	H10 Ryd(3s)	0.000058588	2.291787190 Hartree
184	H10 Ryd(2p)	0.000133365	2.119242602 Hartree
185	H10 Ryd(2p)	0.000303885	2.321961230 Hartree
186	H10 Ryd(2p)	0.000023008	1.850006867 Hartree
187	H11 Val(1s)	0.766442933	0.027958073 Hartree
188	H11 Ryd(2s)	0.000680967	0.539377590 Hartree
189	H11 Ryd(3s)	0.000079735	2.217233331 Hartree
190	H11 Ryd(2p)	0.000101556	1.959531599 Hartree
191	H11 Ryd(2p)	0.000143958	2.062342194 Hartree
192	H11 Ryd(2p)	0.000234790	2.287845850 Hartree
193	H12 Val(1s)	0.766442933	0.027958073 Hartree
194	H12 Ryd(2s)	0.000680967	0.539377590 Hartree
195	H12 Ryd(3s)	0.000079735	2.217233331 Hartree
196	H12 Ryd(2p)	0.000101556	1.959531599 Hartree
197	H12 Ryd(2p)	0.000143958	2.062342194 Hartree
198	H12 Ryd(2p)	0.000234790	2.287845850 Hartree

Natural Hybrid Orbitals

Display Range		- / 198
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999985695	-10.191275475 Hartree
2	CR(1)C2 s(100.00%)	1.999985193	-10.318374200 Hartree
3	CR(1)O3 s(100.00%)	1.999994286	-19.190863216 Hartree
4	CR(1)C4 s(100.00%)	1.999984572	-10.238162492 Hartree
5	CR(1)C5 s(100.00%)	1.999986484	-10.173075117 Hartree
6	CR(1)O9 s(100.00%)	1.999994840	-19.127005340 Hartree
7	LP(1)O3 s(36.87%)p1.71(63.02%)d0.00(0.11%)	1.965179519	-0.513783440 Hartree
8	LP(2)O3 s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.766554208	-0.348617947 Hartree
9	LP(1)O9 s(58.38%)p0.71(41.53%)d0.00(0.10%)	1.978453704	-0.571440448 Hartree
10	LP(2)O9 s(0.00%)p1.00(99.70%)d0.00(0.30%)	1.844153020	-0.282146197 Hartree
11	BD(1)C1(C2) 1s(27.22%)p2.67(72.60%)d0.01(0.19%)	1.025963277	-0.110053070 Hartree
12	BD(1)C2(C1) 2s(38.94%)p1.57(61.01%)d0.00(0.05%)	1.008083204	-0.122460280 Hartree
13	BD(1)C1(H10) 1s(24.90%)p3.01(75.02%)d0.00(0.08%)	1.218894216	-0.146368747 Hartree
14	BD(1)H10(C1) 10s(99.96%)p0.00(0.04%)	0.771505145	0.040804669 Hartree
15	BD(1)C1(H11) 1s(23.94%)p3.17(75.96%)d0.00(0.10%)	1.211245363	-0.150636937 Hartree
16	BD(1)H11(C1) 11s(99.96%)p0.00(0.04%)	0.766745092	0.028575103 Hartree
17	BD(1)C1(H12) 1s(23.94%)p3.17(75.96%)d0.00(0.10%)	1.211245363	-0.150636937 Hartree
18	BD(1)H12(C1) 12s(99.96%)p0.00(0.04%)	0.766745092	0.028575103 Hartree
19	BD(1)C2(O3) 2s(26.25%)p2.80(73.56%)d0.01(0.18%)	0.683611900	-0.036647596 Hartree
20	BD(1)O3(C2) 3s(31.09%)p2.21(68.67%)d0.01(0.23%)	1.424037276	-0.461275683 Hartree
21	BD(1)C2(O9) 2s(34.87%)p1.86(65.00%)d0.00(0.14%)	0.702220997	0.075339904 Hartree
22	BD(1)O9(C2) 9s(41.57%)p1.39(57.91%)d0.01(0.52%)	1.315452866	-0.403308713 Hartree
23	BD(2)C2(O9) 2s(0.00%)p1.00(99.78%)d0.00(0.22%)	0.750178385	-0.139946700 Hartree
24	BD(2)O9(C2) 9s(0.00%)p1.00(99.62%)d0.00(0.38%)	1.450243072	-0.270146918 Hartree
25	BD(1)O3(C4) 3s(32.00%)p2.12(67.80%)d0.01(0.20%)	1.395383784	-0.458455859 Hartree
26	BD(1)C4(O3) 4s(23.71%)p3.21(76.12%)d0.01(0.17%)	0.629653956	-0.017239502 Hartree
27	BD(1)C4(C5) 4s(43.56%)p1.29(56.35%)d0.00(0.10%)	1.016036294	-0.022278263 Hartree
28	BD(1)C5(C4) 5s(39.84%)p1.50(59.96%)d0.00(0.20%)	0.979705875	0.004431560 Hartree
29	BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.993516742	-0.140252988 Hartree
30	BD(2)C5(C4) 5s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.064976888	-0.133196419 Hartree
31	BD(1)C4(H8) 4s(32.94%)p2.03(66.98%)d0.00(0.07%)	1.216191980	-0.149340382 Hartree
32	BD(1)H8(C4) 8s(99.92%)p0.00(0.08%)	0.792626916	0.048586531 Hartree
33	BD(1)C5(H6) 5s(29.78%)p2.35(70.14%)d0.00(0.07%)	1.189714586	-0.114799958 Hartree
34	BD(1)H6(C5) 6s(99.94%)p0.00(0.06%)	0.793130422	0.047993814 Hartree
35	BD(1)C5(H7) 5s(30.39%)p2.29(69.54%)d0.00(0.07%)	1.194963166	-0.117892616 Hartree
36	BD(1)H7(C5) 7s(99.94%)p0.00(0.06%)	0.796332282	0.049481877 Hartree
37	RY(1)C1 s(0.97%)p98.55(95.82%)d3.30(3.21%)	0.002277900	0.773967311 Hartree
38	RY(2)C1 s(19.45%)p2.43(47.24%)d1.71(33.31%)	0.001014703	0.917872617 Hartree
39	RY(3)C1 s(0.00%)p1.00(57.63%)d0.74(42.37%)	0.000481432	0.740876115 Hartree
40	RY(4)C1 s(9.34%)p3.90(36.40%)d5.81(54.26%)	0.000229026	1.469107964 Hartree
41	RY(5)C1 s(40.55%)p0.63(25.45%)d0.84(34.00%)	0.000134329	2.181002021 Hartree
42	RY(6)C1 s(0.00%)p1.00(7.28%)d12.73(92.72%)	0.000127924	1.331987767 Hartree
43	RY(7)C1 s(3.03%)p20.65(62.61%)d11.33(34.36%)	0.000061516	2.000244959 Hartree
44	RY(8)C1 s(64.52%)p0.07(4.72%)d0.48(30.76%)	0.000026089	3.386072962 Hartree
45	RY(9)C1 s(19.46%)p2.41(46.99%)d1.72(33.54%)	0.000013195	1.433757701 Hartree
46	RY(10)C1 s(23.58%)p0.87(20.53%)d2.37(55.90%)	0.000004778	5.140864287 Hartree
47	RY(11)C1 s(0.00%)p1.00(27.33%)d2.66(72.67%)	0.000000000	2.856296506 Hartree
48	RY(12)C1 s(0.00%)p1.00(94.89%)d0.05(5.11%)	0.000000000	2.396089145 Hartree
49	RY(13)C1 s(1.11%)p33.08(36.88%)d55.63(62.01%)	0.000000024	3.613775108 Hartree
50	RY(14)C1 s(26.13%)p1.58(41.32%)d1.25(32.55%)	0.000000488	7.835227805 Hartree
51	RY(15)C1 s(0.00%)p1.00(35.10%)d1.85(64.90%)	0.000000000	1.098863431 Hartree
52	RY(16)C1 s(0.00%)p1.00(55.54%)d0.80(44.46%)	0.000000000	2.103146624 Hartree
53	RY(17)C1 s(17.73%)p3.06(54.20%)d1.58(28.07%)	0.000000950	1.885334910 Hartree
54	RY(18)C1 s(0.00%)p1.00(22.35%)d3.47(77.65%)	0.000001022	2.635888341 Hartree
55	RY(19)C1 s(17.38%)p1.76(30.52%)d3.00(52.09%)	0.000001129	5.121060522 Hartree
56	RY(20)C1 s(12.62%)p3.34(42.21%)d3.58(45.17%)	0.000000003	2.996348146 Hartree
57	RY(21)C1 s(7.07%)p1.47(10.40%)d11.68(82.54%)	0.000000001	3.176787953 Hartree
58	RY(22)C1 s(37.06%)p1.22(45.03%)d0.48(17.91%)	0.000000049	5.839181675 Hartree
59	RY(1)C2 s(9.29%)p9.70(90.11%)d0.06(0.60%)	0.018166502	1.059310187 Hartree
60	RY(2)C2 s(7.11%)p8.12(57.73%)d4.94(35.16%)	0.005738901	1.775207634 Hartree
61	RY(3)C2 s(3.70%)p7.86(29.08%)d18.17(67.22%)	0.002872995	2.371953261 Hartree
62	RY(4)C2 s(0.00%)p1.00(6.18%)d15.19(93.82%)	0.002757777	1.978320924 Hartree
63	RY(5)C2 s(0.00%)p1.00(69.65%)d0.44(30.35%)	0.001050618	1.079402520 Hartree
64	RY(6)C2 s(8.05%)p4.17(33.54%)d7.25(58.41%)	0.000894062	2.269448165 Hartree
65	RY(7)C2 s(59.68%)p0.49(29.07%)d0.19(11.25%)	0.000300310	2.288473709 Hartree
66	RY(8)C2 s(0.00%)p1.00(27.34%)d2.66(72.66%)	0.000228047	1.585181503 Hartree
67	RY(9)C2 s(1.32%)p67.37(88.67%)d7.61(10.01%)	0.000218517	1.746268099 Hartree
68	RY(10)C2 s(49.29%)p0.36(17.85%)d0.67(32.85%)	0.000122747	5.267972951 Hartree
69	RY(11)C2 s(47.93%)p0.30(14.48%)d0.78(37.59%)	0.000063904	2.674935295 Hartree
70	RY(12)C2 s(8.07%)p5.19(41.86%)d6.21(50.08%)	0.000010408	1.954198359 Hartree
71	RY(13)C2 s(1.96%)p32.66(63.96%)d17.41(34.09%)	0.000007079	2.605253206 Hartree
72	RY(14)C2 s(2.67%)p8.55(22.83%)d27.92(74.50%)	0.000000854	2.527719366 Hartree
73	RY(15)C2 s(5.90%)p2.17(12.80%)d13.77(81.29%)	0.000001749	3.434704408 Hartree
74	RY(16)C2 s(8.12%)p2.11(17.18%)d9.20(74.70%)	0.000000052	3.373815888 Hartree
75	RY(17)C2 s(12.05%)p5.06(61.01%)d2.23(26.93%)	0.000000386	4.109774258 Hartree
76	RY(18)C2 s(0.00%)p1.00(24.64%)d3.06(75.36%)	0.000000000	2.439351199 Hartree
77	RY(19)C2 s(0.00%)p1.00(73.23%)d0.37(26.77%)	0.000000000	2.101136493 Hartree
78	RY(20)C2 s(0.00%)p1.00(2.35%)d41.57(97.65%)	0.000000000	2.599680964 Hartree
79	RY(21)C2 s(74.80%)p0.27(20.25%)d0.07(4.95%)	0.000000110	12.876126425 Hartree
80	RY(22)C2 s(0.00%)p1.00(96.84%)d0.03(3.16%)	0.000000000	1.016508655 Hartree
81	RY(1)O3 s(16.96%)p4.74(80.47%)d0.15(2.57%)	0.006640313	0.611643129 Hartree
82	RY(2)O3 s(0.00%)p1.00(94.43%)d0.06(5.57%)	0.002733239	0.657107133 Hartree
83	RY(3)O3 s(7.82%)p11.59(90.64%)d0.20(1.53%)	0.002110618	1.102987595 Hartree
84	RY(4)O3 s(34.38%)p1.72(59.02%)d0.19(6.60%)	0.000539151	1.585796746 Hartree
85	RY(5)O3 s(15.13%)p1.07(16.16%)d4.54(68.71%)	0.000311849	2.537786498 Hartree
86	RY(6)O3 s(0.00%)p1.00(3.69%)d26.06(96.31%)	0.000215634	2.348503448 Hartree
87	RY(7)O3 s(44.12%)p0.60(26.27%)d0.67(29.60%)	0.000191652	1.653823564 Hartree
88	RY(8)O3 s(15.60%)p0.69(10.71%)d4.73(73.70%)	0.000095645	2.486396324 Hartree
89	RY(9)O3 s(31.77%)p1.58(50.23%)d0.57(18.00%)	0.000071868	1.586212655 Hartree
90	RY(10)O3 s(0.00%)p1.00(9.04%)d10.06(90.96%)	0.000037756	2.316033057 Hartree
91	RY(11)O3 s(21.53%)p2.76(59.35%)d0.89(19.12%)	0.000018416	1.358728473 Hartree
92	RY(12)O3 s(4.08%)p0.77(3.15%)d22.72(92.77%)	0.000003831	6.271140358 Hartree
93	RY(13)O3 s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.000000000	4.897432823 Hartree
94	RY(14)O3 s(5.38%)p9.71(52.20%)d7.89(42.42%)	0.000000520	4.273666478 Hartree
95	RY(15)O3 s(0.08%)p99.99(67.98%)d99.99(31.94%)	0.000001510	5.703223764 Hartree
96	RY(16)O3 s(1.80%)p24.55(44.17%)d30.04(54.04%)	0.000001814	3.567267083 Hartree
97	RY(17)O3 s(2.12%)p16.95(35.88%)d29.29(62.01%)	0.000000076	6.429698527 Hartree
98	RY(18)O3 s(97.37%)p0.01(1.28%)d0.01(1.34%)	0.000000000	48.148274187 Hartree
99	RY(19)O3 s(0.00%)p1.00(3.69%)d26.13(96.31%)	0.000000000	5.621994386 Hartree
100	RY(20)O3 s(0.00%)p1.00(0.37%)d99.99(99.63%)	0.000000000	6.732619562 Hartree
101	RY(21)O3 s(0.00%)p1.00(89.03%)d0.12(10.97%)	0.000000000	0.840031549 Hartree
102	RY(22)O3 s(1.89%)p1.59(3.00%)d50.31(95.11%)	0.000000003	6.665587519 Hartree
103	RY(1)C4 s(3.27%)p27.39(89.57%)d2.19(7.16%)	0.004052245	1.553556596 Hartree
104	RY(2)C4 s(4.51%)p19.51(87.95%)d1.67(7.55%)	0.003119993	1.376088543 Hartree
105	RY(3)C4 s(72.79%)p0.24(17.52%)d0.13(9.69%)	0.001780937	1.743621663 Hartree
106	RY(4)C4 s(0.00%)p1.00(36.99%)d1.70(63.01%)	0.001412135	1.450432266 Hartree
107	RY(5)C4 s(4.78%)p8.61(41.10%)d11.34(54.13%)	0.000381854	2.492690983 Hartree
108	RY(6)C4 s(11.02%)p1.81(19.94%)d6.27(69.05%)	0.000240100	2.419526096 Hartree
109	RY(7)C4 s(0.00%)p1.00(40.38%)d1.48(59.62%)	0.000143484	0.705019571 Hartree
110	RY(8)C4 s(17.11%)p0.93(15.91%)d3.91(66.98%)	0.000108816	2.554065699 Hartree
111	RY(9)C4 s(0.00%)p1.00(42.21%)d1.37(57.79%)	0.000042008	0.877332601 Hartree
112	RY(10)C4 s(3.12%)p10.94(34.20%)d20.06(62.68%)	0.000037939	2.525956893 Hartree
113	RY(11)C4 s(69.76%)p0.32(22.27%)d0.11(7.97%)	0.000008469	2.098127599 Hartree
114	RY(12)C4 s(1.85%)p5.47(10.10%)d47.70(88.06%)	0.000003876	1.790389140 Hartree
115	RY(13)C4 s(2.94%)p19.68(57.79%)d13.38(39.27%)	0.000001085	2.849239004 Hartree
116	RY(14)C4 s(6.26%)p2.33(14.58%)d12.64(79.16%)	0.000001712	3.839293896 Hartree
117	RY(15)C4 s(0.00%)p1.00(53.27%)d0.88(46.73%)	0.000000000	1.082943991 Hartree
118	RY(16)C4 s(0.00%)p1.00(96.39%)d0.04(3.61%)	0.000000000	2.595638373 Hartree
119	RY(17)C4 s(9.04%)p7.13(64.51%)d2.92(26.44%)	0.000000258	2.815595755 Hartree
120	RY(18)C4 s(20.50%)p1.61(33.09%)d2.26(46.42%)	0.000000011	5.613878781 Hartree
121	RY(19)C4 s(0.00%)p1.00(21.49%)d3.65(78.51%)	0.000000000	2.508619169 Hartree
122	RY(20)C4 s(51.27%)p0.64(32.72%)d0.31(16.02%)	0.000000005	13.615520979 Hartree
123	RY(21)C4 s(0.00%)p1.00(9.31%)d9.74(90.69%)	0.000000000	2.975357431 Hartree
124	RY(22)C4 s(21.58%)p2.75(59.32%)d0.89(19.10%)	0.000000053	4.838569642 Hartree
125	RY(1)C5 s(6.50%)p13.70(89.00%)d0.69(4.50%)	0.002995361	1.232358412 Hartree
126	RY(2)C5 s(38.03%)p1.32(50.15%)d0.31(11.82%)	0.000759508	2.543277335 Hartree
127	RY(3)C5 s(0.00%)p1.00(84.45%)d0.18(15.55%)	0.000489082	0.422715177 Hartree
128	RY(4)C5 s(10.42%)p4.43(46.13%)d4.17(43.46%)	0.000157874	1.500351596 Hartree
129	RY(5)C5 s(15.59%)p1.29(20.12%)d4.13(64.29%)	0.000031883	3.693865808 Hartree
130	RY(6)C5 s(13.49%)p3.11(41.91%)d3.30(44.60%)	0.000017901	3.550468075 Hartree
131	RY(7)C5 s(0.00%)p1.00(12.57%)d6.96(87.43%)	0.000012480	0.969343406 Hartree
132	RY(8)C5 s(40.25%)p0.36(14.42%)d1.13(45.33%)	0.000007171	1.045682984 Hartree
133	RY(9)C5 s(0.00%)p1.00(75.17%)d0.33(24.83%)	0.000005880	0.610815554 Hartree
134	RY(10)C5 s(14.32%)p3.41(48.75%)d2.58(36.93%)	0.000003263	4.173827035 Hartree
135	RY(11)C5 s(6.77%)p2.60(17.56%)d11.18(75.67%)	0.000001038	1.685040979 Hartree
136	RY(12)C5 s(52.04%)p0.64(33.46%)d0.28(14.51%)	0.000001682	1.455273477 Hartree
137	RY(13)C5 s(26.70%)p1.38(36.85%)d1.37(36.45%)	0.000001717	3.227092751 Hartree
138	RY(14)C5 s(3.94%)p4.25(16.74%)d20.15(79.32%)	0.000000000	3.258277315 Hartree
139	RY(15)C5 s(0.00%)p1.00(91.13%)d0.10(8.87%)	0.000000000	2.365107697 Hartree
140	RY(16)C5 s(16.87%)p2.49(41.94%)d2.44(41.19%)	0.000000039	2.144240068 Hartree
141	RY(17)C5 s(18.34%)p1.77(32.47%)d2.68(49.19%)	0.000000459	5.744170111 Hartree
142	RY(18)C5 s(0.00%)p1.00(1.64%)d59.99(98.36%)	0.000000000	3.247115439 Hartree
143	RY(19)C5 s(0.00%)p1.00(27.44%)d2.64(72.56%)	0.000000000	1.198487136 Hartree
144	RY(20)C5 s(0.00%)p1.00(7.68%)d12.02(92.32%)	0.000000000	3.019634677 Hartree
145	RY(21)C5 s(35.68%)p1.03(36.85%)d0.77(27.46%)	0.000000181	8.145046318 Hartree
146	RY(22)C5 s(1.06%)p69.65(74.00%)d23.47(24.94%)	0.000000007	3.129744607 Hartree
147	RY(1)H6 s(91.78%)p0.09(8.22%)	0.000493052	0.659568793 Hartree
148	RY(2)H6 s(0.00%)p1.00(100.00%)	0.000178310	1.750242220 Hartree
149	RY(3)H6 s(53.10%)p0.88(46.90%)	0.000128130	2.384899100 Hartree
150	RY(4)H6 s(48.78%)p1.05(51.22%)	0.000029413	2.154992876 Hartree
151	RY(5)H6 s(6.40%)p14.63(93.60%)	0.000012188	2.137821514 Hartree
152	RY(1)H7 s(99.12%)p0.01(0.88%)	0.001582470	0.476753741 Hartree
153	RY(2)H7 s(47.94%)p1.09(52.06%)	0.000170416	2.603391695 Hartree
154	RY(3)H7 s(0.00%)p1.00(100.00%)	0.000144684	1.755056595 Hartree
155	RY(4)H7 s(16.91%)p4.91(83.09%)	0.000037821	2.107064696 Hartree
156	RY(5)H7 s(36.09%)p1.77(63.91%)	0.000005752	2.124509063 Hartree
157	RY(1)H8 s(98.80%)p0.01(1.20%)	0.001632527	0.560935241 Hartree
158	RY(2)H8 s(78.40%)p0.28(21.60%)	0.000222462	2.350855476 Hartree
159	RY(3)H8 s(0.00%)p1.00(100.00%)	0.000130742	1.756096658 Hartree
160	RY(4)H8 s(3.31%)p29.20(96.69%)	0.000092279	2.428578293 Hartree
161	RY(5)H8 s(19.57%)p4.11(80.43%)	0.000041437	2.232457634 Hartree
162	RY(1)O9 s(1.21%)p79.60(96.69%)d1.72(2.09%)	0.002449748	0.898390283 Hartree
163	RY(2)O9 s(0.00%)p1.00(97.00%)d0.03(3.00%)	0.001026211	0.631951787 Hartree
164	RY(3)O9 s(17.92%)p3.90(69.91%)d0.68(12.17%)	0.000281203	0.569158682 Hartree
165	RY(4)O9 s(17.57%)p0.94(16.44%)d3.76(66.00%)	0.000189989	2.716260251 Hartree
166	RY(5)O9 s(0.00%)p1.00(27.20%)d2.68(72.80%)	0.000085663	1.383603063 Hartree
167	RY(6)O9 s(12.89%)p4.00(51.62%)d2.75(35.49%)	0.000043989	3.075524856 Hartree
168	RY(7)O9 s(2.12%)p3.04(6.47%)d43.02(91.41%)	0.000034052	2.770673889 Hartree
169	RY(8)O9 s(58.08%)p0.67(38.97%)d0.05(2.95%)	0.000024275	1.755500375 Hartree
170	RY(9)O9 s(6.71%)p2.17(14.57%)d11.73(78.72%)	0.000012692	4.766750467 Hartree
171	RY(10)O9 s(6.09%)p12.58(76.56%)d2.85(17.35%)	0.000002768	2.675709924 Hartree
172	RY(11)O9 s(0.00%)p1.00(25.42%)d2.93(74.58%)	0.000001218	4.166778414 Hartree
173	RY(12)O9 s(66.48%)p0.36(23.98%)d0.14(9.54%)	0.000002086	3.555702291 Hartree
174	RY(13)O9 s(12.90%)p5.01(64.67%)d1.74(22.43%)	0.000002130	7.459728665 Hartree
175	RY(14)O9 s(0.00%)p1.00(22.71%)d3.40(77.29%)	0.000000000	4.058624300 Hartree
176	RY(15)O9 s(0.00%)p1.00(98.46%)d0.02(1.54%)	0.000000000	4.986745565 Hartree
177	RY(16)O9 s(12.69%)p1.59(20.19%)d5.29(67.12%)	0.000000072	7.448414443 Hartree
178	RY(17)O9 s(2.86%)p11.47(32.79%)d22.52(64.36%)	0.000000031	6.320509163 Hartree
179	RY(18)O9 s(56.00%)p0.11(6.12%)d0.68(37.88%)	0.000000009	29.624499481 Hartree
180	RY(19)O9 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000000000	6.658840557 Hartree
181	RY(20)O9 s(0.00%)p1.00(29.43%)d2.40(70.57%)	0.000000000	1.602548423 Hartree
182	RY(21)O9 s(11.15%)p6.41(71.40%)d1.57(17.45%)	0.000000098	7.549853837 Hartree
183	RY(22)O9 s(15.38%)p0.68(10.49%)d4.82(74.12%)	0.000000003	12.487770044 Hartree
184	RY(1)H10 s(96.62%)p0.03(3.38%)	0.000611851	0.537109659 Hartree
185	RY(2)H10 s(46.93%)p1.13(53.07%)	0.000083945	2.385333661 Hartree
186	RY(3)H10 s(31.80%)p2.14(68.20%)	0.000054511	2.117186301 Hartree
187	RY(4)H10 s(0.00%)p1.00(100.00%)	0.000023008	1.850006867 Hartree
188	RY(5)H10 s(24.69%)p3.05(75.31%)	0.000011429	2.159684815 Hartree
189	RY(1)H11 s(97.96%)p0.02(2.04%)	0.000694578	0.579835954 Hartree
190	RY(2)H11 s(69.77%)p0.43(30.23%)	0.000103576	2.431807878 Hartree
191	RY(3)H11 s(5.07%)p18.71(94.93%)	0.000083990	1.959169834 Hartree
192	RY(4)H11 s(1.44%)p68.56(98.56%)	0.000043713	1.981116728 Hartree
193	RY(5)H11 s(25.80%)p2.88(74.20%)	0.000012990	2.113783140 Hartree
194	RY(1)H12 s(97.96%)p0.02(2.04%)	0.000694578	0.579835954 Hartree
195	RY(2)H12 s(69.77%)p0.43(30.23%)	0.000103576	2.431807878 Hartree
196	RY(3)H12 s(5.07%)p18.71(94.93%)	0.000083990	1.959169834 Hartree
197	RY(4)H12 s(1.44%)p68.56(98.56%)	0.000043713	1.981116728 Hartree
198	RY(5)H12 s(25.80%)p2.88(74.20%)	0.000012990	2.113783140 Hartree

Natural Bond Orbitals

Display Range		- / 198
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999985695	-10.191275475 Hartree
2	CR(1)C2	2	1.999985193	-10.318374200 Hartree
3	CR(1)O3	3	1.999994286	-19.190863216 Hartree
4	CR(1)C4	4	1.999984572	-10.238162492 Hartree
5	CR(1)C5	5	1.999986484	-10.173075117 Hartree
6	CR(1)O9	6	1.999994840	-19.127005340 Hartree
7	LP(1)O3	7	1.965179519	-0.513783440 Hartree
8	LP(2)O3	8	1.766554208	-0.348617947 Hartree
9	LP(1)O9	9	1.978453704	-0.571440448 Hartree
10	LP(2)O9	10	1.844153020	-0.282146197 Hartree
11	BD(1)C1-C2	11, 12	1.984378948	-0.600020001 Hartree
12	BD(1)C1-H10	13, 14	1.986796386	-0.495984076 Hartree
13	BD(1)C1-H11	15, 16	1.972986338	-0.497304551 Hartree
14	BD(1)C1-H12	17, 18	1.972986338	-0.497304551 Hartree
15	BD(1)C2-O3	19, 20	1.991946279	-0.818622230 Hartree
16	BD(1)C2-O9	21, 22	1.997149545	-0.948496825 Hartree
17	BD(2)C2-O9	23, 24	1.990955046	-0.404382026 Hartree
18	BD(1)O3-C4	25, 26	1.989605087	-0.799019175 Hartree
19	BD(1)C4-C5	27, 28	1.989298571	-0.659236393 Hartree
20	BD(2)C4-C5	29, 30	1.982910084	-0.295939493 Hartree
21	BD(1)C4-H8	31, 32	1.983897520	-0.517924645 Hartree
22	BD(1)C5-H6	33, 34	1.978017663	-0.493317548 Hartree
23	BD(1)C5-H7	35, 36	1.982561465	-0.494735243 Hartree
24	BD*(1)C1-C2		0.049667533	0.367506651 Hartree
25	BD*(1)C1-H10		0.003602975	0.390419998 Hartree
26	BD*(1)C1-H11		0.005004117	0.375242717 Hartree
27	BD*(1)C1-H12		0.005004117	0.375242717 Hartree
28	BD*(1)C2-O3		0.115702898	0.320698951 Hartree
29	BD*(1)C2-O9		0.020524319	0.620528017 Hartree
30	BD*(2)C2-O9		0.209466410	-0.005711592 Hartree
31	BD*(1)O3-C4		0.035432653	0.323323814 Hartree
32	BD*(1)C4-C5		0.006443599	0.641389689 Hartree
33	BD*(2)C4-C5		0.075583546	0.022490086 Hartree
34	BD*(1)C4-H8		0.024921377	0.417170794 Hartree
35	BD*(1)C5-H6		0.004827346	0.426511405 Hartree
36	BD*(1)C5-H7		0.008733983	0.426324504 Hartree
37	RY(1)C1	37	0.002277900	0.773967311 Hartree
38	RY(2)C1	38	0.001014703	0.917872617 Hartree
39	RY(3)C1	39	0.000481432	0.740876115 Hartree
40	RY(4)C1	40	0.000229026	1.469107964 Hartree
41	RY(5)C1	41	0.000134329	2.181002021 Hartree
42	RY(6)C1	42	0.000127924	1.331987767 Hartree
43	RY(7)C1	43	0.000061516	2.000244959 Hartree
44	RY(8)C1	44	0.000026089	3.386072962 Hartree
45	RY(9)C1	45	0.000013195	1.433757701 Hartree
46	RY(10)C1	46	0.000004778	5.140864287 Hartree
47	RY(11)C1	47	0.000000000	2.856296506 Hartree
48	RY(12)C1	48	0.000000000	2.396089145 Hartree
49	RY(13)C1	49	0.000000024	3.613775108 Hartree
50	RY(14)C1	50	0.000000488	7.835227805 Hartree
51	RY(15)C1	51	0.000000000	1.098863431 Hartree
52	RY(16)C1	52	0.000000000	2.103146624 Hartree
53	RY(17)C1	53	0.000000950	1.885334910 Hartree
54	RY(18)C1	54	0.000001022	2.635888341 Hartree
55	RY(19)C1	55	0.000001129	5.121060522 Hartree
56	RY(20)C1	56	0.000000003	2.996348146 Hartree
57	RY(21)C1	57	0.000000001	3.176787953 Hartree
58	RY(22)C1	58	0.000000049	5.839181675 Hartree
59	RY(1)C2	59	0.018166502	1.059310187 Hartree
60	RY(2)C2	60	0.005738901	1.775207634 Hartree
61	RY(3)C2	61	0.002872995	2.371953261 Hartree
62	RY(4)C2	62	0.002757777	1.978320924 Hartree
63	RY(5)C2	63	0.001050618	1.079402520 Hartree
64	RY(6)C2	64	0.000894062	2.269448165 Hartree
65	RY(7)C2	65	0.000300310	2.288473709 Hartree
66	RY(8)C2	66	0.000228047	1.585181503 Hartree
67	RY(9)C2	67	0.000218517	1.746268099 Hartree
68	RY(10)C2	68	0.000122747	5.267972951 Hartree
69	RY(11)C2	69	0.000063904	2.674935295 Hartree
70	RY(12)C2	70	0.000010408	1.954198359 Hartree
71	RY(13)C2	71	0.000007079	2.605253206 Hartree
72	RY(14)C2	72	0.000000854	2.527719366 Hartree
73	RY(15)C2	73	0.000001749	3.434704408 Hartree
74	RY(16)C2	74	0.000000052	3.373815888 Hartree
75	RY(17)C2	75	0.000000386	4.109774258 Hartree
76	RY(18)C2	76	0.000000000	2.439351199 Hartree
77	RY(19)C2	77	0.000000000	2.101136493 Hartree
78	RY(20)C2	78	0.000000000	2.599680964 Hartree
79	RY(21)C2	79	0.000000110	12.876126425 Hartree
80	RY(22)C2	80	0.000000000	1.016508655 Hartree
81	RY(1)O3	81	0.006640313	0.611643129 Hartree
82	RY(2)O3	82	0.002733239	0.657107133 Hartree
83	RY(3)O3	83	0.002110618	1.102987595 Hartree
84	RY(4)O3	84	0.000539151	1.585796746 Hartree
85	RY(5)O3	85	0.000311849	2.537786498 Hartree
86	RY(6)O3	86	0.000215634	2.348503448 Hartree
87	RY(7)O3	87	0.000191652	1.653823564 Hartree
88	RY(8)O3	88	0.000095645	2.486396324 Hartree
89	RY(9)O3	89	0.000071868	1.586212655 Hartree
90	RY(10)O3	90	0.000037756	2.316033057 Hartree
91	RY(11)O3	91	0.000018416	1.358728473 Hartree
92	RY(12)O3	92	0.000003831	6.271140358 Hartree
93	RY(13)O3	93	0.000000000	4.897432823 Hartree
94	RY(14)O3	94	0.000000520	4.273666478 Hartree
95	RY(15)O3	95	0.000001510	5.703223764 Hartree
96	RY(16)O3	96	0.000001814	3.567267083 Hartree
97	RY(17)O3	97	0.000000076	6.429698527 Hartree
98	RY(18)O3	98	0.000000000	48.148274187 Hartree
99	RY(19)O3	99	0.000000000	5.621994386 Hartree
100	RY(20)O3	100	0.000000000	6.732619562 Hartree
101	RY(21)O3	101	0.000000000	0.840031549 Hartree
102	RY(22)O3	102	0.000000003	6.665587519 Hartree
103	RY(1)C4	103	0.004052245	1.553556596 Hartree
104	RY(2)C4	104	0.003119993	1.376088543 Hartree
105	RY(3)C4	105	0.001780937	1.743621663 Hartree
106	RY(4)C4	106	0.001412135	1.450432266 Hartree
107	RY(5)C4	107	0.000381854	2.492690983 Hartree
108	RY(6)C4	108	0.000240100	2.419526096 Hartree
109	RY(7)C4	109	0.000143484	0.705019571 Hartree
110	RY(8)C4	110	0.000108816	2.554065699 Hartree
111	RY(9)C4	111	0.000042008	0.877332601 Hartree
112	RY(10)C4	112	0.000037939	2.525956893 Hartree
113	RY(11)C4	113	0.000008469	2.098127599 Hartree
114	RY(12)C4	114	0.000003876	1.790389140 Hartree
115	RY(13)C4	115	0.000001085	2.849239004 Hartree
116	RY(14)C4	116	0.000001712	3.839293896 Hartree
117	RY(15)C4	117	0.000000000	1.082943991 Hartree
118	RY(16)C4	118	0.000000000	2.595638373 Hartree
119	RY(17)C4	119	0.000000258	2.815595755 Hartree
120	RY(18)C4	120	0.000000011	5.613878781 Hartree
121	RY(19)C4	121	0.000000000	2.508619169 Hartree
122	RY(20)C4	122	0.000000005	13.615520979 Hartree
123	RY(21)C4	123	0.000000000	2.975357431 Hartree
124	RY(22)C4	124	0.000000053	4.838569642 Hartree
125	RY(1)C5	125	0.002995361	1.232358412 Hartree
126	RY(2)C5	126	0.000759508	2.543277335 Hartree
127	RY(3)C5	127	0.000489082	0.422715177 Hartree
128	RY(4)C5	128	0.000157874	1.500351596 Hartree
129	RY(5)C5	129	0.000031883	3.693865808 Hartree
130	RY(6)C5	130	0.000017901	3.550468075 Hartree
131	RY(7)C5	131	0.000012480	0.969343406 Hartree
132	RY(8)C5	132	0.000007171	1.045682984 Hartree
133	RY(9)C5	133	0.000005880	0.610815554 Hartree
134	RY(10)C5	134	0.000003263	4.173827035 Hartree
135	RY(11)C5	135	0.000001038	1.685040979 Hartree
136	RY(12)C5	136	0.000001682	1.455273477 Hartree
137	RY(13)C5	137	0.000001717	3.227092751 Hartree
138	RY(14)C5	138	0.000000000	3.258277315 Hartree
139	RY(15)C5	139	0.000000000	2.365107697 Hartree
140	RY(16)C5	140	0.000000039	2.144240068 Hartree
141	RY(17)C5	141	0.000000459	5.744170111 Hartree
142	RY(18)C5	142	0.000000000	3.247115439 Hartree
143	RY(19)C5	143	0.000000000	1.198487136 Hartree
144	RY(20)C5	144	0.000000000	3.019634677 Hartree
145	RY(21)C5	145	0.000000181	8.145046318 Hartree
146	RY(22)C5	146	0.000000007	3.129744607 Hartree
147	RY(1)H6	147	0.000493052	0.659568793 Hartree
148	RY(2)H6	148	0.000178310	1.750242220 Hartree
149	RY(3)H6	149	0.000128130	2.384899100 Hartree
150	RY(4)H6	150	0.000029413	2.154992876 Hartree
151	RY(5)H6	151	0.000012188	2.137821514 Hartree
152	RY(1)H7	152	0.001582470	0.476753741 Hartree
153	RY(2)H7	153	0.000170416	2.603391695 Hartree
154	RY(3)H7	154	0.000144684	1.755056595 Hartree
155	RY(4)H7	155	0.000037821	2.107064696 Hartree
156	RY(5)H7	156	0.000005752	2.124509063 Hartree
157	RY(1)H8	157	0.001632527	0.560935241 Hartree
158	RY(2)H8	158	0.000222462	2.350855476 Hartree
159	RY(3)H8	159	0.000130742	1.756096658 Hartree
160	RY(4)H8	160	0.000092279	2.428578293 Hartree
161	RY(5)H8	161	0.000041437	2.232457634 Hartree
162	RY(1)O9	162	0.002449748	0.898390283 Hartree
163	RY(2)O9	163	0.001026211	0.631951787 Hartree
164	RY(3)O9	164	0.000281203	0.569158682 Hartree
165	RY(4)O9	165	0.000189989	2.716260251 Hartree
166	RY(5)O9	166	0.000085663	1.383603063 Hartree
167	RY(6)O9	167	0.000043989	3.075524856 Hartree
168	RY(7)O9	168	0.000034052	2.770673889 Hartree
169	RY(8)O9	169	0.000024275	1.755500375 Hartree
170	RY(9)O9	170	0.000012692	4.766750467 Hartree
171	RY(10)O9	171	0.000002768	2.675709924 Hartree
172	RY(11)O9	172	0.000001218	4.166778414 Hartree
173	RY(12)O9	173	0.000002086	3.555702291 Hartree
174	RY(13)O9	174	0.000002130	7.459728665 Hartree
175	RY(14)O9	175	0.000000000	4.058624300 Hartree
176	RY(15)O9	176	0.000000000	4.986745565 Hartree
177	RY(16)O9	177	0.000000072	7.448414443 Hartree
178	RY(17)O9	178	0.000000031	6.320509163 Hartree
179	RY(18)O9	179	0.000000009	29.624499481 Hartree
180	RY(19)O9	180	0.000000000	6.658840557 Hartree
181	RY(20)O9	181	0.000000000	1.602548423 Hartree
182	RY(21)O9	182	0.000000098	7.549853837 Hartree
183	RY(22)O9	183	0.000000003	12.487770044 Hartree
184	RY(1)H10	184	0.000611851	0.537109659 Hartree
185	RY(2)H10	185	0.000083945	2.385333661 Hartree
186	RY(3)H10	186	0.000054511	2.117186301 Hartree
187	RY(4)H10	187	0.000023008	1.850006867 Hartree
188	RY(5)H10	188	0.000011429	2.159684815 Hartree
189	RY(1)H11	189	0.000694578	0.579835954 Hartree
190	RY(2)H11	190	0.000103576	2.431807878 Hartree
191	RY(3)H11	191	0.000083990	1.959169834 Hartree
192	RY(4)H11	192	0.000043713	1.981116728 Hartree
193	RY(5)H11	193	0.000012990	2.113783140 Hartree
194	RY(1)H12	194	0.000694578	0.579835954 Hartree
195	RY(2)H12	195	0.000103576	2.431807878 Hartree
196	RY(3)H12	196	0.000083990	1.959169834 Hartree
197	RY(4)H12	197	0.000043713	1.981116728 Hartree
198	RY(5)H12	198	0.000012990	2.113783140 Hartree

Quote

GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN

WebMO Job Summary

265108: C4H6O2 Cs vinyl acetate, 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