WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₁₁H₈O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-499.217301625 Hartree
Dipole Moment	3.5325 Debye
Server	batch (116112)
CPU time	81.2 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.3768942	0.07928465632
b	0.6226784	0.02077031571
c	0.4934172	0.01645862619

Partial Charges

Atom	Symbol	Charge
1	C	-0.138196
2	C	-0.129276
3	C	-0.191918
4	C	0.145056
5	C	0.134699
6	C	-0.179190
7	H	0.141799
8	C	-0.235820
9	C	0.092482
10	C	-0.182787
11	C	-0.194981
12	H	0.137306
13	H	0.138282
14	C	0.192911
15	O	-0.407721
16	H	0.101571
17	H	0.164261
18	H	0.135869
19	H	0.137733
20	H	0.137921

Molecular Orbitals

Display Range		- / 196
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.14320 Hartree
2	-	2	-10.27310 Hartree
3	-	2	-10.21267 Hartree
4	-	2	-10.21037 Hartree
5	-	2	-10.20636 Hartree
6	-	2	-10.20605 Hartree
7	-	2	-10.20449 Hartree
8	-	2	-10.20384 Hartree
9	-	2	-10.20349 Hartree
10	-	2	-10.20286 Hartree
11	-	2	-10.20207 Hartree
12	-	2	-10.20198 Hartree
13	-	2	-1.03775 Hartree
14	-	2	-0.88474 Hartree
15	-	2	-0.83467 Hartree
16	-	2	-0.78497 Hartree
17	-	2	-0.76013 Hartree
18	-	2	-0.73219 Hartree
19	-	2	-0.66269 Hartree
20	-	2	-0.62825 Hartree
21	-	2	-0.60784 Hartree
22	-	2	-0.58084 Hartree
23	-	2	-0.52676 Hartree
24	-	2	-0.52187 Hartree
25	-	2	-0.49158 Hartree
26	-	2	-0.46368 Hartree
27	-	2	-0.45808 Hartree
28	-	2	-0.43428 Hartree
29	-	2	-0.42995 Hartree
30	-	2	-0.42204 Hartree
31	-	2	-0.41557 Hartree
32	-	2	-0.40981 Hartree
33	-	2	-0.38467 Hartree
34	-	2	-0.38138 Hartree
35	-	2	-0.35520 Hartree
36	-	2	-0.34177 Hartree
37	-	2	-0.33163 Hartree
38	-	2	-0.29528 Hartree
39	-	2	-0.25596 Hartree
40	-	2	-0.25369 Hartree
41	-	2	-0.22723 Hartree
42	-	0	-0.07110 Hartree
43	-	0	-0.03559 Hartree
44	-	0	0.01002 Hartree
45	-	0	0.03299 Hartree
46	-	0	0.08962 Hartree
47	-	0	0.10453 Hartree
48	-	0	0.10873 Hartree
49	-	0	0.12276 Hartree
50	-	0	0.13243 Hartree
51	-	0	0.16214 Hartree
52	-	0	0.16292 Hartree
53	-	0	0.17841 Hartree
54	-	0	0.19312 Hartree
55	-	0	0.19382 Hartree
56	-	0	0.23280 Hartree
57	-	0	0.24364 Hartree
58	-	0	0.27810 Hartree
59	-	0	0.28898 Hartree
60	-	0	0.29768 Hartree
61	-	0	0.31735 Hartree
62	-	0	0.33779 Hartree
63	-	0	0.36298 Hartree
64	-	0	0.37868 Hartree
65	-	0	0.47707 Hartree
66	-	0	0.49131 Hartree
67	-	0	0.49512 Hartree
68	-	0	0.50754 Hartree
69	-	0	0.50853 Hartree
70	-	0	0.51775 Hartree
71	-	0	0.53183 Hartree
72	-	0	0.54535 Hartree
73	-	0	0.55011 Hartree
74	-	0	0.56332 Hartree
75	-	0	0.57015 Hartree
76	-	0	0.57836 Hartree
77	-	0	0.58033 Hartree
78	-	0	0.59713 Hartree
79	-	0	0.60462 Hartree
80	-	0	0.60715 Hartree
81	-	0	0.61244 Hartree
82	-	0	0.61747 Hartree
83	-	0	0.63149 Hartree
84	-	0	0.63263 Hartree
85	-	0	0.66740 Hartree
86	-	0	0.67846 Hartree
87	-	0	0.70232 Hartree
88	-	0	0.71461 Hartree
89	-	0	0.76840 Hartree
90	-	0	0.79823 Hartree
91	-	0	0.81071 Hartree
92	-	0	0.81473 Hartree
93	-	0	0.82615 Hartree
94	-	0	0.82721 Hartree
95	-	0	0.82746 Hartree
96	-	0	0.83920 Hartree
97	-	0	0.84532 Hartree
98	-	0	0.86592 Hartree
99	-	0	0.88969 Hartree
100	-	0	0.92074 Hartree
101	-	0	0.92825 Hartree
102	-	0	0.93640 Hartree
103	-	0	0.95872 Hartree
104	-	0	0.98987 Hartree
105	-	0	0.99789 Hartree
106	-	0	1.00339 Hartree
107	-	0	1.03377 Hartree
108	-	0	1.04342 Hartree
109	-	0	1.07229 Hartree
110	-	0	1.09854 Hartree
111	-	0	1.12579 Hartree
112	-	0	1.16090 Hartree
113	-	0	1.17673 Hartree
114	-	0	1.22698 Hartree
115	-	0	1.22925 Hartree
116	-	0	1.24023 Hartree
117	-	0	1.25589 Hartree
118	-	0	1.29855 Hartree
119	-	0	1.31832 Hartree
120	-	0	1.37257 Hartree
121	-	0	1.37723 Hartree
122	-	0	1.40524 Hartree
123	-	0	1.43916 Hartree
124	-	0	1.45903 Hartree
125	-	0	1.46847 Hartree
126	-	0	1.48199 Hartree
127	-	0	1.48216 Hartree
128	-	0	1.49062 Hartree
129	-	0	1.49898 Hartree
130	-	0	1.52089 Hartree
131	-	0	1.53949 Hartree
132	-	0	1.60377 Hartree
133	-	0	1.70396 Hartree
134	-	0	1.74504 Hartree
135	-	0	1.75332 Hartree
136	-	0	1.76642 Hartree
137	-	0	1.77339 Hartree
138	-	0	1.84025 Hartree
139	-	0	1.84275 Hartree
140	-	0	1.88385 Hartree
141	-	0	1.89983 Hartree
142	-	0	1.90763 Hartree
143	-	0	1.92427 Hartree
144	-	0	1.93587 Hartree
145	-	0	1.94206 Hartree
146	-	0	1.95895 Hartree
147	-	0	2.00208 Hartree
148	-	0	2.00789 Hartree
149	-	0	2.02088 Hartree
150	-	0	2.05759 Hartree
151	-	0	2.10745 Hartree
152	-	0	2.12527 Hartree
153	-	0	2.14146 Hartree
154	-	0	2.18235 Hartree
155	-	0	2.19136 Hartree
156	-	0	2.23382 Hartree
157	-	0	2.24143 Hartree
158	-	0	2.29622 Hartree
159	-	0	2.30757 Hartree
160	-	0	2.31848 Hartree
161	-	0	2.32662 Hartree
162	-	0	2.32916 Hartree
163	-	0	2.35979 Hartree
164	-	0	2.38502 Hartree
165	-	0	2.41517 Hartree
166	-	0	2.55769 Hartree
167	-	0	2.58439 Hartree
168	-	0	2.60828 Hartree
169	-	0	2.61543 Hartree
170	-	0	2.62619 Hartree
171	-	0	2.66396 Hartree
172	-	0	2.67813 Hartree
173	-	0	2.74133 Hartree
174	-	0	2.74936 Hartree
175	-	0	2.78557 Hartree
176	-	0	2.82211 Hartree
177	-	0	2.85012 Hartree
178	-	0	2.87651 Hartree
179	-	0	2.93229 Hartree
180	-	0	2.96853 Hartree
181	-	0	3.06028 Hartree
182	-	0	3.12502 Hartree
183	-	0	3.34784 Hartree
184	-	0	3.46550 Hartree
185	-	0	3.91053 Hartree
186	-	0	4.06784 Hartree
187	-	0	4.08082 Hartree
188	-	0	4.10357 Hartree
189	-	0	4.10666 Hartree
190	-	0	4.13947 Hartree
191	-	0	4.21383 Hartree
192	-	0	4.26766 Hartree
193	-	0	4.36436 Hartree
194	-	0	4.39832 Hartree
195	-	0	4.54976 Hartree
196	-	0	4.80049 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.23655
2	C	-0.22242
3	C	-0.21303
4	C	-0.04605
5	C	-0.06739
6	C	-0.19777
7	H	0.24396
8	C	-0.14283
9	C	-0.17806
10	C	-0.20994
11	C	-0.20854
12	H	0.24233
13	H	0.24212
14	C	0.39150
15	O	-0.52915
16	H	0.14438
17	H	0.25746
18	H	0.24103
19	H	0.24443
20	H	0.24451

Natural Atomic Orbitals

Display Range		- / 196
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997878	-10.202123684 Hartree
2	C1 Val(2s)	0.965914195	-0.101625469 Hartree
3	C1 Ryd(3s)	0.000417820	1.322651930 Hartree
4	C1 Ryd(4s)	0.000056913	3.957063340 Hartree
5	C1 Val(2p)	1.059342058	-0.005198140 Hartree
6	C1 Ryd(3p)	0.003658789	0.690646844 Hartree
7	C1 Val(2p)	1.201298777	-0.055570529 Hartree
8	C1 Ryd(3p)	0.005205630	1.111245619 Hartree
9	C1 Val(2p)	0.996380510	-0.111234678 Hartree
10	C1 Ryd(3p)	0.000784705	0.614770465 Hartree
11	C1 Ryd(3d)	0.000794967	2.373408149 Hartree
12	C1 Ryd(3d)	0.000546505	1.935117503 Hartree
13	C1 Ryd(3d)	0.000355494	1.786820529 Hartree
14	C1 Ryd(3d)	0.001051921	2.345827104 Hartree
15	C1 Ryd(3d)	0.000742760	2.241239884 Hartree
16	C2 Cor(1s)	1.999997883	-10.204402740 Hartree
17	C2 Val(2s)	0.966197097	-0.102881604 Hartree
18	C2 Ryd(3s)	0.000414994	1.327562233 Hartree
19	C2 Ryd(4s)	0.000056369	3.949182944 Hartree
20	C2 Val(2p)	1.156306068	-0.044145906 Hartree
21	C2 Ryd(3p)	0.004719528	1.006067613 Hartree
22	C2 Val(2p)	1.103703394	-0.018239093 Hartree
23	C2 Ryd(3p)	0.004129661	0.800208011 Hartree
24	C2 Val(2p)	0.982622123	-0.111833378 Hartree
25	C2 Ryd(3p)	0.000759200	0.613626362 Hartree
26	C2 Ryd(3d)	0.001007197	2.347564661 Hartree
27	C2 Ryd(3d)	0.000363825	1.817808292 Hartree
28	C2 Ryd(3d)	0.000558235	1.902232921 Hartree
29	C2 Ryd(3d)	0.000841840	2.369006453 Hartree
30	C2 Ryd(3d)	0.000742825	2.239249481 Hartree
31	C3 Cor(1s)	1.999997837	-10.202091974 Hartree
32	C3 Val(2s)	0.952392954	-0.091937810 Hartree
33	C3 Ryd(3s)	0.000512476	1.283162033 Hartree
34	C3 Ryd(4s)	0.000072517	4.015270843 Hartree
35	C3 Val(2p)	1.153620618	-0.042733137 Hartree
36	C3 Ryd(3p)	0.004581711	1.014195322 Hartree
37	C3 Val(2p)	1.097732593	-0.017976797 Hartree
38	C3 Ryd(3p)	0.003530173	0.841763608 Hartree
39	C3 Val(2p)	0.996515133	-0.112293276 Hartree
40	C3 Ryd(3p)	0.000664288	0.615618062 Hartree
41	C3 Ryd(3d)	0.001003240	2.355482159 Hartree
42	C3 Ryd(3d)	0.000299567	1.822085440 Hartree
43	C3 Ryd(3d)	0.000570851	1.909758925 Hartree
44	C3 Ryd(3d)	0.000815265	2.406045857 Hartree
45	C3 Ryd(3d)	0.000723094	2.262675337 Hartree
46	C4 Cor(1s)	1.999998096	-10.212623110 Hartree
47	C4 Val(2s)	0.874677759	-0.057040804 Hartree
48	C4 Ryd(3s)	0.000320455	1.267913314 Hartree
49	C4 Ryd(4s)	0.000051293	4.088315938 Hartree
50	C4 Val(2p)	1.084685706	-0.018604223 Hartree
51	C4 Ryd(3p)	0.004271105	1.170153140 Hartree
52	C4 Val(2p)	1.092963285	-0.022559034 Hartree
53	C4 Ryd(3p)	0.004384837	1.197396236 Hartree
54	C4 Val(2p)	0.981312548	-0.106822241 Hartree
55	C4 Ryd(3p)	0.000275669	0.700682852 Hartree
56	C4 Ryd(3d)	0.000769352	2.497065434 Hartree
57	C4 Ryd(3d)	0.000498119	1.910354029 Hartree
58	C4 Ryd(3d)	0.000597198	1.913881029 Hartree
59	C4 Ryd(3d)	0.000738902	2.482234872 Hartree
60	C4 Ryd(3d)	0.000503941	2.335121448 Hartree
61	C5 Cor(1s)	1.999998087	-10.210344924 Hartree
62	C5 Val(2s)	0.871921198	-0.054304538 Hartree
63	C5 Ryd(3s)	0.000323216	1.286738572 Hartree
64	C5 Ryd(4s)	0.000058120	4.071082325 Hartree
65	C5 Val(2p)	1.084413262	-0.017715526 Hartree
66	C5 Ryd(3p)	0.004420410	1.173445925 Hartree
67	C5 Val(2p)	1.095132518	-0.022468177 Hartree
68	C5 Ryd(3p)	0.004272224	1.206105843 Hartree
69	C5 Val(2p)	1.003515378	-0.107283833 Hartree
70	C5 Ryd(3p)	0.000261521	0.700624092 Hartree
71	C5 Ryd(3d)	0.000791680	2.509934356 Hartree
72	C5 Ryd(3d)	0.000457981	1.914459815 Hartree
73	C5 Ryd(3d)	0.000591362	1.916053030 Hartree
74	C5 Ryd(3d)	0.000731899	2.482479423 Hartree
75	C5 Ryd(3d)	0.000498426	2.346033200 Hartree
76	C6 Cor(1s)	1.999997832	-10.202711739 Hartree
77	C6 Val(2s)	0.953737857	-0.091799835 Hartree
78	C6 Ryd(3s)	0.000528429	1.261844171 Hartree
79	C6 Ryd(4s)	0.000072763	4.042887053 Hartree
80	C6 Val(2p)	1.177915255	-0.046904630 Hartree
81	C6 Ryd(3p)	0.004531509	1.068887010 Hartree
82	C6 Val(2p)	1.072489742	-0.011186053 Hartree
83	C6 Ryd(3p)	0.003818686	0.788355296 Hartree
84	C6 Val(2p)	0.980601394	-0.111097425 Hartree
85	C6 Ryd(3p)	0.000634806	0.616632539 Hartree
86	C6 Ryd(3d)	0.000918952	2.400639198 Hartree
87	C6 Ryd(3d)	0.000473984	1.830837629 Hartree
88	C6 Ryd(3d)	0.000418363	1.901304636 Hartree
89	C6 Ryd(3d)	0.000909261	2.364122190 Hartree
90	C6 Ryd(3d)	0.000721746	2.264576304 Hartree
91	H7 Val(1s)	0.755106802	0.095122237 Hartree
92	H7 Ryd(2s)	0.000936385	0.583120681 Hartree
93	C8 Cor(1s)	1.999997790	-10.206005684 Hartree
94	C8 Val(2s)	0.947767088	-0.082552992 Hartree
95	C8 Ryd(3s)	0.000518515	1.406977873 Hartree
96	C8 Ryd(4s)	0.000075156	3.967859957 Hartree
97	C8 Val(2p)	1.167463963	-0.043293083 Hartree
98	C8 Ryd(3p)	0.005669906	1.089649936 Hartree
99	C8 Val(2p)	1.089736257	-0.013624377 Hartree
100	C8 Ryd(3p)	0.003779631	0.844111515 Hartree
101	C8 Val(2p)	0.923928665	-0.110308973 Hartree
102	C8 Ryd(3p)	0.000481145	0.620000412 Hartree
103	C8 Ryd(3d)	0.000931852	2.388967473 Hartree
104	C8 Ryd(3d)	0.000345500	1.822706373 Hartree
105	C8 Ryd(3d)	0.000547002	1.908410973 Hartree
106	C8 Ryd(3d)	0.000882028	2.411070233 Hartree
107	C8 Ryd(3d)	0.000704028	2.296082589 Hartree
108	C9 Cor(1s)	1.999998072	-10.203880354 Hartree
109	C9 Val(2s)	0.917826510	-0.081716135 Hartree
110	C9 Ryd(3s)	0.000757640	1.115117716 Hartree
111	C9 Ryd(4s)	0.000084469	4.190900632 Hartree
112	C9 Val(2p)	1.094106322	-0.036519039 Hartree
113	C9 Ryd(3p)	0.005145358	1.190618030 Hartree
114	C9 Val(2p)	1.105200448	-0.024382865 Hartree
115	C9 Ryd(3p)	0.004178967	1.080945675 Hartree
116	C9 Val(2p)	1.047117123	-0.111629622 Hartree
117	C9 Ryd(3p)	0.000688093	0.687738826 Hartree
118	C9 Ryd(3d)	0.000850688	2.451898941 Hartree
119	C9 Ryd(3d)	0.000410362	1.892408163 Hartree
120	C9 Ryd(3d)	0.000474189	1.927606981 Hartree
121	C9 Ryd(3d)	0.000713095	2.497247352 Hartree
122	C9 Ryd(3d)	0.000508244	2.302523265 Hartree
123	C10 Cor(1s)	1.999997864	-10.206277045 Hartree
124	C10 Val(2s)	0.954114527	-0.094802003 Hartree
125	C10 Ryd(3s)	0.000426015	1.381897487 Hartree
126	C10 Ryd(4s)	0.000063560	3.942480078 Hartree
127	C10 Val(2p)	1.058349847	-0.006856664 Hartree
128	C10 Ryd(3p)	0.003166122	0.717256751 Hartree
129	C10 Val(2p)	1.200756633	-0.059807203 Hartree
130	C10 Ryd(3p)	0.005012135	1.139943229 Hartree
131	C10 Val(2p)	0.983901897	-0.114794735 Hartree
132	C10 Ryd(3p)	0.000709008	0.613433221 Hartree
133	C10 Ryd(3d)	0.000773185	2.388948100 Hartree
134	C10 Ryd(3d)	0.000573722	1.931888172 Hartree
135	C10 Ryd(3d)	0.000326154	1.789783984 Hartree
136	C10 Ryd(3d)	0.001034744	2.364115899 Hartree
137	C10 Ryd(3d)	0.000737101	2.267750021 Hartree
138	C11 Cor(1s)	1.999997820	-10.203516342 Hartree
139	C11 Val(2s)	0.949873852	-0.090944773 Hartree
140	C11 Ryd(3s)	0.000567577	1.280971554 Hartree
141	C11 Ryd(4s)	0.000077957	4.032593943 Hartree
142	C11 Val(2p)	1.175239439	-0.047618245 Hartree
143	C11 Ryd(3p)	0.004529596	1.065958614 Hartree
144	C11 Val(2p)	1.074277296	-0.013752784 Hartree
145	C11 Ryd(3p)	0.003965579	0.794536394 Hartree
146	C11 Val(2p)	0.995935601	-0.113306849 Hartree
147	C11 Ryd(3p)	0.000652657	0.614537363 Hartree
148	C11 Ryd(3d)	0.000920362	2.403237680 Hartree
149	C11 Ryd(3d)	0.000468342	1.830254528 Hartree
150	C11 Ryd(3d)	0.000415204	1.901572891 Hartree
151	C11 Ryd(3d)	0.000896483	2.363352102 Hartree
152	C11 Ryd(3d)	0.000717290	2.275934795 Hartree
153	H12 Val(1s)	0.756695845	0.091627289 Hartree
154	H12 Ryd(2s)	0.000969312	0.579811138 Hartree
155	H13 Val(1s)	0.756678296	0.089345949 Hartree
156	H13 Ryd(2s)	0.001201549	0.587183070 Hartree
157	C14 Cor(1s)	1.999996902	-10.273080182 Hartree
158	C14 Val(2s)	0.927917656	-0.138790454 Hartree
159	C14 Ryd(3s)	0.006456181	1.185571257 Hartree
160	C14 Ryd(4s)	0.000186231	3.683388841 Hartree
161	C14 Val(2p)	0.822184144	0.042314653 Hartree
162	C14 Ryd(3p)	0.014277696	0.649498899 Hartree
163	C14 Val(2p)	1.081435782	-0.049461475 Hartree
164	C14 Ryd(3p)	0.003701454	0.905987861 Hartree
165	C14 Val(2p)	0.743767425	-0.119927408 Hartree
166	C14 Ryd(3p)	0.000695401	0.558107233 Hartree
167	C14 Ryd(3d)	0.002411235	2.361637584 Hartree
168	C14 Ryd(3d)	0.001680537	2.067620126 Hartree
169	C14 Ryd(3d)	0.000361128	1.803147508 Hartree
170	C14 Ryd(3d)	0.002888278	2.451565711 Hartree
171	C14 Ryd(3d)	0.000538773	2.208777739 Hartree
172	O15 Cor(1s)	1.999999024	-19.143044520 Hartree
173	O15 Val(2s)	1.706611768	-0.671378154 Hartree
174	O15 Ryd(3s)	0.000772467	1.826307320 Hartree
175	O15 Ryd(4s)	0.000021671	3.560015515 Hartree
176	O15 Val(2p)	1.632745023	-0.271346317 Hartree
177	O15 Ryd(3p)	0.000597867	1.211293889 Hartree
178	O15 Val(2p)	1.830943497	-0.258672163 Hartree
179	O15 Ryd(3p)	0.002424525	1.158898726 Hartree
180	O15 Val(2p)	1.342278689	-0.240310139 Hartree
181	O15 Ryd(3p)	0.000482369	0.997318684 Hartree
182	O15 Ryd(3d)	0.003782303	2.275148638 Hartree
183	O15 Ryd(3d)	0.003138209	1.972549508 Hartree
184	O15 Ryd(3d)	0.000562817	1.850831934 Hartree
185	O15 Ryd(3d)	0.003594128	2.279789018 Hartree
186	O15 Ryd(3d)	0.001193088	2.063880320 Hartree
187	H16 Val(1s)	0.852532670	0.033397620 Hartree
188	H16 Ryd(2s)	0.003089341	0.645789445 Hartree
189	H17 Val(1s)	0.740451117	0.106037510 Hartree
190	H17 Ryd(2s)	0.002089738	0.605426564 Hartree
191	H18 Val(1s)	0.757995633	0.091973045 Hartree
192	H18 Ryd(2s)	0.000976495	0.581344773 Hartree
193	H19 Val(1s)	0.754818333	0.097056878 Hartree
194	H19 Ryd(2s)	0.000749984	0.572959381 Hartree
195	H20 Val(1s)	0.754753803	0.097885455 Hartree
196	H20 Ryd(2s)	0.000735149	0.574810923 Hartree

Natural Hybrid Orbitals

Display Range		- / 196
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997878	-10.202123684 Hartree
2	CR(1)C2 s(100.00%)	1.999997883	-10.204402740 Hartree
3	CR(1)C3 s(100.00%)	1.999997837	-10.202091974 Hartree
4	CR(1)C4 s(100.00%)	1.999998096	-10.212623110 Hartree
5	CR(1)C5 s(100.00%)	1.999998087	-10.210344924 Hartree
6	CR(1)C6 s(100.00%)	1.999997832	-10.202711739 Hartree
7	CR(1)C8 s(100.00%)	1.999997790	-10.206005684 Hartree
8	CR(1)C9 s(100.00%)	1.999998072	-10.203880354 Hartree
9	CR(1)C10 s(100.00%)	1.999997864	-10.206277045 Hartree
10	CR(1)C11 s(100.00%)	1.999997820	-10.203516342 Hartree
11	CR(1)C14 s(100.00%)	1.999996902	-10.273080182 Hartree
12	CR(1)O15 s(100.00%)	1.999999024	-19.143044520 Hartree
13	LP(1)O15 s(58.68%)p0.70(41.27%)d0.00(0.05%)	1.983681512	-0.554637889 Hartree
14	LP(2)O15 s(0.01%)p99.99(99.81%)d11.91(0.18%)	1.881639492	-0.257990265 Hartree
15	BD(1)C1(C2) 1s(34.48%)p1.90(65.46%)d0.00(0.06%)	0.997704953	-0.020752664 Hartree
16	BD(1)C2(C1) 2s(34.61%)p1.89(65.33%)d0.00(0.06%)	0.998615586	-0.021330608 Hartree
17	BD(1)C1(C6) 1s(36.30%)p1.75(63.63%)d0.00(0.07%)	0.993092814	0.002829260 Hartree
18	BD(1)C6(C1) 6s(36.51%)p1.74(63.43%)d0.00(0.06%)	1.000938569	-0.000355382 Hartree
19	BD(2)C1(C6) 1s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.996978837	-0.112147633 Hartree
20	BD(2)C6(C1) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.981005516	-0.111216961 Hartree
21	BD(1)C1(H20) 1s(29.13%)p2.43(70.80%)d0.00(0.07%)	1.240612429	-0.127014038 Hartree
22	BD(1)H20(C1) 20s(100.00%)	0.754752908	0.098468131 Hartree
23	BD(1)C2(C3) 2s(36.32%)p1.75(63.62%)d0.00(0.07%)	0.992267566	0.001576249 Hartree
24	BD(1)C3(C2) 3s(36.44%)p1.74(63.50%)d0.00(0.06%)	1.001653916	-0.002424417 Hartree
25	BD(2)C2(C3) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.983194575	-0.112709211 Hartree
26	BD(2)C3(C2) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.996940920	-0.112518281 Hartree
27	BD(1)C2(H19) 2s(28.99%)p2.45(70.94%)d0.00(0.08%)	1.240368998	-0.127864003 Hartree
28	BD(1)H19(C2) 19s(100.00%)	0.754817358	0.097665641 Hartree
29	BD(1)C3(C4) 3s(34.60%)p1.89(65.33%)d0.00(0.07%)	0.969125453	-0.005572930 Hartree
30	BD(1)C4(C3) 4s(33.75%)p1.96(66.21%)d0.00(0.05%)	1.027879409	-0.034479907 Hartree
31	BD(1)C3(H18) 3s(28.86%)p2.46(71.06%)d0.00(0.07%)	1.237407801	-0.128263823 Hartree
32	BD(1)H18(C3) 18s(100.00%)	0.757993569	0.092844507 Hartree
33	BD(1)C4(C5) 4s(32.46%)p2.08(67.49%)d0.00(0.05%)	0.999524554	-0.023164050 Hartree
34	BD(1)C5(C4) 5s(32.43%)p2.08(67.51%)d0.00(0.05%)	1.000139336	-0.023782849 Hartree
35	BD(2)C4(C5) 4s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.981162777	-0.106058731 Hartree
36	BD(2)C5(C4) 5s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.003381331	-0.106594456 Hartree
37	BD(1)C4(C11) 4s(33.69%)p1.97(66.26%)d0.00(0.05%)	1.026869553	-0.035673407 Hartree
38	BD(1)C11(C4) 11s(34.54%)p1.89(65.39%)d0.00(0.06%)	0.970251502	-0.007822018 Hartree
39	BD(1)C5(C6) 5s(33.66%)p1.97(66.29%)d0.00(0.04%)	1.029780027	-0.036253870 Hartree
40	BD(1)C6(C5) 6s(34.47%)p1.90(65.47%)d0.00(0.07%)	0.967680238	-0.005455948 Hartree
41	BD(1)C5(C8) 5s(33.80%)p1.96(66.15%)d0.00(0.05%)	1.023469171	-0.029589816 Hartree
42	BD(1)C8(C5) 8s(35.15%)p1.84(64.78%)d0.00(0.06%)	0.971553260	-0.001924845 Hartree
43	BD(1)C6(H7) 6s(28.93%)p2.45(71.00%)d0.00(0.07%)	1.239976836	-0.127954582 Hartree
44	BD(1)H7(C6) 7s(100.00%)	0.755104926	0.095954287 Hartree
45	BD(1)C8(C9) 8s(35.71%)p1.80(64.23%)d0.00(0.06%)	0.980445509	0.006883910 Hartree
46	BD(1)C9(C8) 9s(35.34%)p1.83(64.61%)d0.00(0.05%)	1.015388803	-0.013908200 Hartree
47	BD(2)C8(C9) 8s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.924133033	-0.108803608 Hartree
48	BD(2)C9(C8) 9s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.047218846	-0.112333068 Hartree
49	BD(1)C8(H17) 8s(29.07%)p2.44(70.86%)d0.00(0.07%)	1.256436191	-0.129769548 Hartree
50	BD(1)H17(C8) 17s(100.00%)	0.740437621	0.108292338 Hartree
51	BD(1)C9(C10) 9s(33.99%)p1.94(65.96%)d0.00(0.05%)	1.018457395	-0.032605645 Hartree
52	BD(1)C10(C9) 10s(34.41%)p1.90(65.53%)d0.00(0.06%)	0.980415588	-0.014088012 Hartree
53	BD(1)C9(C14) 9s(30.61%)p2.27(69.35%)d0.00(0.05%)	1.085333278	-0.087123883 Hartree
54	BD(1)C14(C9) 14s(36.94%)p1.71(62.99%)d0.00(0.07%)	0.958921598	-0.045641677 Hartree
55	BD(1)C10(C11) 10s(36.69%)p1.72(63.24%)d0.00(0.06%)	0.997265097	0.000275589 Hartree
56	BD(1)C11(C10) 11s(36.51%)p1.74(63.43%)d0.00(0.06%)	0.994766506	0.001338104 Hartree
57	BD(2)C10(C11) 10s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.984303520	-0.114955469 Hartree
58	BD(2)C11(C10) 11s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.996348745	-0.113335402 Hartree
59	BD(1)C10(H13) 10s(28.80%)p2.47(71.12%)d0.00(0.07%)	1.239701578	-0.132138032 Hartree
60	BD(1)H13(C10) 13s(100.00%)	0.756674434	0.090543988 Hartree
61	BD(1)C11(H12) 11s(28.85%)p2.46(71.07%)d0.00(0.07%)	1.238812035	-0.129738384 Hartree
62	BD(1)H12(C11) 12s(100.00%)	0.756693775	0.092499403 Hartree
63	BD(1)C14(O15) 14s(31.70%)p2.15(68.13%)d0.01(0.17%)	0.684937780	0.088891656 Hartree
64	BD(1)O15(C14) 15s(41.30%)p1.41(58.38%)d0.01(0.32%)	1.314654300	-0.384152975 Hartree
65	BD(2)C14(O15) 14s(0.00%)p1.00(99.78%)d0.00(0.22%)	0.745146806	-0.118277946 Hartree
66	BD(2)O15(C14) 15s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.346077311	-0.240168362 Hartree
67	BD(1)C14(H16) 14s(31.40%)p2.18(68.50%)d0.00(0.10%)	1.199000524	-0.146725577 Hartree
68	BD(1)H16(C14) 16s(100.00%)	0.852417289	0.039250653 Hartree
69	RY(1)C1 s(0.05%)p99.99(92.78%)d99.99(7.17%)	0.004745617	1.250730311 Hartree
70	RY(2)C1 s(0.40%)p99.99(98.27%)d3.36(1.33%)	0.002071134	0.716179826 Hartree
71	RY(3)C1 s(0.00%)p1.00(33.23%)d2.01(66.77%)	0.000674473	1.480657253 Hartree
72	RY(4)C1 s(0.00%)p1.00(59.27%)d0.69(40.73%)	0.000411825	1.130178565 Hartree
73	RY(5)C1 s(21.56%)p0.03(0.62%)d3.61(77.82%)	0.000120790	2.065882963 Hartree
74	RY(6)C1 s(77.07%)p0.01(0.95%)d0.29(21.98%)	0.000094215	1.618260694 Hartree
75	RY(7)C1 s(92.87%)p0.01(0.52%)d0.07(6.61%)	0.000038004	3.798592419 Hartree
76	RY(8)C1 s(5.55%)p1.25(6.95%)d15.78(87.50%)	0.000003375	2.259260583 Hartree
77	RY(9)C1 s(0.00%)p1.00(7.55%)d12.25(92.45%)	0.000002080	1.726785635 Hartree
78	RY(10)C1 s(2.60%)p0.01(0.02%)d37.49(97.38%)	0.000000500	2.315719379 Hartree
79	RY(1)C2 s(0.05%)p99.99(92.33%)d99.99(7.62%)	0.004496919	1.262820237 Hartree
80	RY(2)C2 s(0.23%)p99.99(98.51%)d5.43(1.26%)	0.002105486	0.713184404 Hartree
81	RY(3)C2 s(0.00%)p1.00(23.92%)d3.18(76.08%)	0.000690069	1.607605528 Hartree
82	RY(4)C2 s(0.00%)p1.00(68.46%)d0.46(31.54%)	0.000416560	1.003799888 Hartree
83	RY(5)C2 s(28.86%)p0.02(0.56%)d2.45(70.58%)	0.000127332	1.969278152 Hartree
84	RY(6)C2 s(70.35%)p0.01(0.83%)d0.41(28.81%)	0.000093496	1.628778796 Hartree
85	RY(7)C2 s(92.60%)p0.01(0.46%)d0.07(6.94%)	0.000039797	3.881064223 Hartree
86	RY(8)C2 s(5.06%)p1.45(7.34%)d17.33(87.60%)	0.000003097	2.238450998 Hartree
87	RY(9)C2 s(0.00%)p1.00(7.67%)d12.04(92.33%)	0.000002180	1.723137992 Hartree
88	RY(10)C2 s(2.94%)p0.03(0.08%)d32.99(96.98%)	0.000000696	2.327616343 Hartree
89	RY(1)C3 s(0.17%)p99.99(92.39%)d43.56(7.44%)	0.004497398	1.267823658 Hartree
90	RY(2)C3 s(0.72%)p99.99(96.13%)d4.34(3.14%)	0.002040700	0.781394472 Hartree
91	RY(3)C3 s(0.00%)p1.00(40.09%)d1.49(59.91%)	0.000669849	1.399330975 Hartree
92	RY(4)C3 s(0.00%)p1.00(54.53%)d0.83(45.47%)	0.000428108	1.193263692 Hartree
93	RY(5)C3 s(94.07%)p0.02(1.49%)d0.05(4.44%)	0.000138555	1.135277584 Hartree
94	RY(6)C3 s(14.39%)p0.17(2.40%)d5.78(83.21%)	0.000078659	2.534299008 Hartree
95	RY(7)C3 s(86.55%)p0.01(0.88%)d0.15(12.57%)	0.000038519	3.850439561 Hartree
96	RY(8)C3 s(0.00%)p1.00(5.43%)d17.42(94.57%)	0.000010962	1.755092763 Hartree
97	RY(9)C3 s(2.26%)p2.94(6.66%)d40.23(91.08%)	0.000002596	2.240418737 Hartree
98	RY(10)C3 s(1.92%)p0.09(0.17%)d51.04(97.91%)	0.000001044	2.352555562 Hartree
99	RY(1)C4 s(0.75%)p99.99(93.07%)d8.26(6.18%)	0.004528747	1.315536015 Hartree
100	RY(2)C4 s(0.92%)p99.99(92.49%)d7.19(6.59%)	0.004169613	1.326616119 Hartree
101	RY(3)C4 s(0.00%)p1.00(1.40%)d70.38(98.60%)	0.000657031	1.897506536 Hartree
102	RY(4)C4 s(0.00%)p1.00(8.54%)d10.70(91.46%)	0.000614898	1.801216608 Hartree
103	RY(5)C4 s(0.00%)p1.00(90.07%)d0.11(9.93%)	0.000248828	0.825431256 Hartree
104	RY(6)C4 s(96.18%)p0.01(1.03%)d0.03(2.80%)	0.000226377	1.362561327 Hartree
105	RY(7)C4 s(29.49%)p0.18(5.27%)d2.21(65.24%)	0.000127344	2.721044687 Hartree
106	RY(8)C4 s(16.61%)p0.33(5.41%)d4.70(77.98%)	0.000022416	2.639936839 Hartree
107	RY(9)C4 s(53.70%)p0.05(2.77%)d0.81(43.53%)	0.000017479	3.290824762 Hartree
108	RY(10)C4 s(2.46%)p0.00(0.01%)d39.64(97.53%)	0.000001142	2.376793938 Hartree
109	RY(1)C5 s(0.86%)p99.99(92.83%)d7.35(6.31%)	0.004397047	1.313073732 Hartree
110	RY(2)C5 s(0.35%)p99.99(93.14%)d18.82(6.52%)	0.004337077	1.342451645 Hartree
111	RY(3)C5 s(0.00%)p1.00(1.84%)d53.40(98.16%)	0.000627473	1.891485459 Hartree
112	RY(4)C5 s(0.00%)p1.00(10.27%)d8.74(89.73%)	0.000589494	1.787132838 Hartree
113	RY(5)C5 s(95.55%)p0.00(0.42%)d0.04(4.03%)	0.000250810	1.396964630 Hartree
114	RY(6)C5 s(0.00%)p1.00(87.91%)d0.14(12.09%)	0.000227944	0.851829263 Hartree
115	RY(7)C5 s(32.12%)p0.16(5.08%)d1.96(62.80%)	0.000141093	2.668569001 Hartree
116	RY(8)C5 s(37.72%)p0.11(4.00%)d1.54(58.27%)	0.000025245	3.065185776 Hartree
117	RY(9)C5 s(29.50%)p0.15(4.55%)d2.24(65.95%)	0.000020503	2.892528511 Hartree
118	RY(10)C5 s(4.01%)p0.00(0.01%)d23.94(95.98%)	0.000002646	2.392184643 Hartree
119	RY(1)C6 s(0.16%)p99.99(92.73%)d44.00(7.11%)	0.004668317	1.261995674 Hartree
120	RY(2)C6 s(0.28%)p99.99(96.71%)d10.70(3.01%)	0.002109605	0.779589370 Hartree
121	RY(3)C6 s(0.00%)p1.00(36.00%)d1.78(64.00%)	0.000699165	1.455200580 Hartree
122	RY(4)C6 s(0.00%)p1.00(58.36%)d0.71(41.64%)	0.000412864	1.141064678 Hartree
123	RY(5)C6 s(94.28%)p0.01(0.85%)d0.05(4.87%)	0.000148150	1.161682919 Hartree
124	RY(6)C6 s(13.26%)p0.19(2.54%)d6.35(84.19%)	0.000080557	2.517315362 Hartree
125	RY(7)C6 s(86.22%)p0.01(1.06%)d0.15(12.72%)	0.000036741	3.840148926 Hartree
126	RY(8)C6 s(0.00%)p1.00(5.69%)d16.57(94.31%)	0.000011003	1.752629082 Hartree
127	RY(9)C6 s(3.59%)p1.71(6.16%)d25.13(90.25%)	0.000004005	2.270607749 Hartree
128	RY(10)C6 s(2.30%)p0.02(0.05%)d42.37(97.65%)	0.000001182	2.343846615 Hartree
129	RY(1)H7 s(100.00%)	0.000938261	0.582288631 Hartree
130	RY(1)C8 s(0.43%)p99.99(94.85%)d11.01(4.72%)	0.005432726	1.193168408 Hartree
131	RY(2)C8 s(0.37%)p99.99(95.96%)d9.84(3.67%)	0.003361086	0.881186798 Hartree
132	RY(3)C8 s(0.00%)p1.00(12.45%)d7.03(87.55%)	0.000655637	1.767585348 Hartree
133	RY(4)C8 s(0.00%)p1.00(83.17%)d0.20(16.83%)	0.000496834	0.812334348 Hartree
134	RY(5)C8 s(96.50%)p0.01(0.50%)d0.03(3.00%)	0.000174784	1.276307695 Hartree
135	RY(6)C8 s(0.91%)p2.06(1.88%)d99.99(97.20%)	0.000069417	2.344696508 Hartree
136	RY(7)C8 s(87.70%)p0.01(1.17%)d0.13(11.13%)	0.000043228	3.814930757 Hartree
137	RY(8)C8 s(0.00%)p1.00(4.43%)d21.58(95.57%)	0.000016809	1.769692697 Hartree
138	RY(9)C8 s(10.68%)p0.53(5.64%)d7.84(83.68%)	0.000010143	2.474417646 Hartree
139	RY(10)C8 s(3.48%)p0.04(0.13%)d27.71(96.40%)	0.000002080	2.405351795 Hartree
140	RY(1)C9 s(2.19%)p42.70(93.62%)d1.91(4.19%)	0.005228068	1.288660265 Hartree
141	RY(2)C9 s(0.18%)p99.99(94.41%)d30.31(5.41%)	0.004077403	1.195622329 Hartree
142	RY(3)C9 s(0.00%)p1.00(30.38%)d2.29(69.62%)	0.000720047	1.555677069 Hartree
143	RY(4)C9 s(86.68%)p0.01(0.76%)d0.14(12.56%)	0.000636920	1.329463659 Hartree
144	RY(5)C9 s(0.00%)p1.00(68.27%)d0.46(31.73%)	0.000501294	1.080790326 Hartree
145	RY(6)C9 s(0.00%)p1.00(1.37%)d72.21(98.63%)	0.000249579	1.871990022 Hartree
146	RY(7)C9 s(8.40%)p0.42(3.57%)d10.48(88.03%)	0.000143093	2.483901594 Hartree
147	RY(8)C9 s(81.04%)p0.01(1.20%)d0.22(17.76%)	0.000079128	3.629519815 Hartree
148	RY(9)C9 s(17.04%)p0.38(6.47%)d4.49(76.49%)	0.000025438	2.541738164 Hartree
149	RY(10)C9 s(4.53%)p0.01(0.05%)d21.06(95.42%)	0.000002212	2.351365473 Hartree
150	RY(1)C10 s(0.11%)p99.99(93.11%)d60.31(6.78%)	0.004725061	1.262415252 Hartree
151	RY(2)C10 s(0.11%)p99.99(97.22%)d23.45(2.66%)	0.002084834	0.770969422 Hartree
152	RY(3)C10 s(0.00%)p1.00(44.45%)d1.25(55.55%)	0.000753836	1.331696236 Hartree
153	RY(4)C10 s(0.00%)p1.00(49.73%)d1.01(50.27%)	0.000445135	1.256326981 Hartree
154	RY(5)C10 s(76.78%)p0.01(0.65%)d0.29(22.57%)	0.000117901	1.332732990 Hartree
155	RY(6)C10 s(36.07%)p0.04(1.56%)d1.73(62.37%)	0.000081925	2.481184351 Hartree
156	RY(7)C10 s(82.47%)p0.01(1.14%)d0.20(16.40%)	0.000030252	3.729460770 Hartree
157	RY(8)C10 s(0.00%)p1.00(5.87%)d16.04(94.13%)	0.000008289	1.747242894 Hartree
158	RY(9)C10 s(0.98%)p6.46(6.36%)d94.08(92.65%)	0.000008177	2.240152090 Hartree
159	RY(10)C10 s(3.57%)p0.02(0.06%)d26.98(96.36%)	0.000003455	2.369961277 Hartree
160	RY(1)C11 s(0.30%)p99.99(92.55%)d23.93(7.16%)	0.004660495	1.263969285 Hartree
161	RY(2)C11 s(0.16%)p99.99(97.16%)d16.31(2.68%)	0.002276671	0.772028026 Hartree
162	RY(3)C11 s(0.00%)p1.00(39.58%)d1.53(60.42%)	0.000643251	1.403931176 Hartree
163	RY(4)C11 s(0.00%)p1.00(55.73%)d0.79(44.27%)	0.000467216	1.182280339 Hartree
164	RY(5)C11 s(93.16%)p0.00(0.46%)d0.07(6.38%)	0.000171354	1.173573795 Hartree
165	RY(6)C11 s(22.70%)p0.09(2.02%)d3.32(75.28%)	0.000080533	2.633824604 Hartree
166	RY(7)C11 s(80.29%)p0.02(1.54%)d0.23(18.17%)	0.000039737	3.750048524 Hartree
167	RY(8)C11 s(0.00%)p1.00(4.74%)d20.12(95.26%)	0.000012592	1.760181820 Hartree
168	RY(9)C11 s(0.73%)p5.85(4.30%)d99.99(94.96%)	0.000003092	2.389657801 Hartree
169	RY(10)C11 s(2.74%)p0.76(2.08%)d34.69(95.17%)	0.000003506	2.217389543 Hartree
170	RY(1)H12 s(100.00%)	0.000971382	0.578939024 Hartree
171	RY(1)H13 s(100.00%)	0.001205410	0.585985032 Hartree
172	RY(1)C14 s(13.11%)p6.51(85.32%)d0.12(1.57%)	0.012400726	0.805201238 Hartree
173	RY(2)C14 s(22.89%)p0.16(3.65%)d3.21(73.46%)	0.004441140	2.061672435 Hartree
174	RY(3)C14 s(12.17%)p6.35(77.27%)d0.87(10.56%)	0.002028866	1.040734170 Hartree
175	RY(4)C14 s(0.00%)p1.00(8.77%)d10.41(91.23%)	0.001277998	1.922015364 Hartree
176	RY(5)C14 s(54.62%)p0.36(19.79%)d0.47(25.60%)	0.000196278	1.300064314 Hartree
177	RY(6)C14 s(0.00%)p1.00(89.24%)d0.12(10.76%)	0.000072018	0.718657142 Hartree
178	RY(7)C14 s(84.14%)p0.09(7.57%)d0.10(8.29%)	0.000066292	3.765503449 Hartree
179	RY(8)C14 s(0.00%)p1.00(2.22%)d44.14(97.78%)	0.000007668	1.786552897 Hartree
180	RY(9)C14 s(7.30%)p0.91(6.68%)d11.78(86.02%)	0.000002439	2.224995707 Hartree
181	RY(10)C14 s(5.72%)p0.02(0.11%)d16.45(94.16%)	0.000001786	2.205794901 Hartree
182	RY(1)O15 s(0.29%)p99.99(99.07%)d2.16(0.64%)	0.002427285	1.145728056 Hartree
183	RY(2)O15 s(0.00%)p1.00(95.06%)d0.05(4.94%)	0.000382037	1.014622872 Hartree
184	RY(3)O15 s(52.19%)p0.68(35.49%)d0.24(12.32%)	0.000226504	1.688532361 Hartree
185	RY(4)O15 s(62.20%)p0.22(13.95%)d0.38(23.85%)	0.000035731	2.600135392 Hartree
186	RY(5)O15 s(46.66%)p0.59(27.61%)d0.55(25.73%)	0.000016504	1.802820024 Hartree
187	RY(6)O15 s(16.44%)p0.26(4.31%)d4.82(79.25%)	0.000003803	2.249340814 Hartree
188	RY(7)O15 s(0.00%)p1.00(4.89%)d19.44(95.11%)	0.000002532	1.873720147 Hartree
189	RY(8)O15 s(14.69%)p0.91(13.37%)d4.90(71.94%)	0.000000460	3.076884716 Hartree
190	RY(9)O15 s(0.00%)p1.00(0.33%)d99.99(99.67%)	0.000000204	1.932215331 Hartree
191	RY(10)O15 s(7.53%)p0.90(6.74%)d11.38(85.73%)	0.000000748	1.807276559 Hartree
192	RY(1)H16 s(100.00%)	0.003204722	0.639936413 Hartree
193	RY(1)H17 s(100.00%)	0.002103233	0.603171736 Hartree
194	RY(1)H18 s(100.00%)	0.000978559	0.580473311 Hartree
195	RY(1)H19 s(100.00%)	0.000750959	0.572350619 Hartree
196	RY(1)H20 s(100.00%)	0.000736044	0.574228247 Hartree

Natural Bond Orbitals

Display Range		- / 196
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1308	1.999997878	-10.202123684 Hartree
2	CR(1)C2	1309	1.999997883	-10.204402740 Hartree
3	CR(1)C3	1310	1.999997837	-10.202091974 Hartree
4	CR(1)C4	1311	1.999998096	-10.212623110 Hartree
5	CR(1)C5	1312	1.999998087	-10.210344924 Hartree
6	CR(1)C6	1313	1.999997832	-10.202711739 Hartree
7	CR(1)C8	1314	1.999997790	-10.206005684 Hartree
8	CR(1)C9	1315	1.999998072	-10.203880354 Hartree
9	CR(1)C10	1316	1.999997864	-10.206277045 Hartree
10	CR(1)C11	1317	1.999997820	-10.203516342 Hartree
11	CR(1)C14	1318	1.999996902	-10.273080182 Hartree
12	CR(1)O15	1319	1.999999024	-19.143044520 Hartree
13	LP(1)O15	1320	1.983681512	-0.554637889 Hartree
14	LP(2)O15	1321	1.881639492	-0.257990265 Hartree
15	BD(1)C1-C2	1322, 1323	1.980377030	-0.583447893 Hartree
16	BD(1)C1-C6	1324, 1325	1.981705993	-0.600826913 Hartree
17	BD(2)C1-C6	1326, 1327	1.738607432	-0.259103155 Hartree
18	BD(1)C1-H20	1328, 1329	1.983369545	-0.492695746 Hartree
19	BD(1)C2-C3	1330, 1331	1.981455440	-0.600905230 Hartree
20	BD(2)C2-C3	1332, 1333	1.734073529	-0.259545213 Hartree
21	BD(1)C2-H19	1334, 1335	1.983283038	-0.493664529 Hartree
22	BD(1)C3-C4	1336, 1337	1.976373737	-0.582979167 Hartree
23	BD(1)C3-H18	1338, 1339	1.982326575	-0.492414742 Hartree
24	BD(1)C4-C5	1340, 1341	1.967407050	-0.573840532 Hartree
25	BD(2)C4-C5	1342, 1343	1.514635458	-0.239129808 Hartree
26	BD(1)C4-C11	1344, 1345	1.976229712	-0.582626172 Hartree
27	BD(1)C5-C6	1346, 1347	1.976223287	-0.580968095 Hartree
28	BD(1)C5-C8	1348, 1349	1.976050260	-0.585921325 Hartree
29	BD(1)C6-H7	1350, 1351	1.982282530	-0.491553524 Hartree
30	BD(1)C8-C9	1352, 1353	1.975483336	-0.598473990 Hartree
31	BD(2)C8-C9	1354, 1355	1.676831414	-0.256099837 Hartree
32	BD(1)C8-H17	1356, 1357	1.980704727	-0.487355101 Hartree
33	BD(1)C9-C10	1358, 1359	1.976269070	-0.585843340 Hartree
34	BD(1)C9-C14	1360, 1361	1.983683698	-0.582159477 Hartree
35	BD(1)C10-C11	1362, 1363	1.980841152	-0.603003943 Hartree
36	BD(2)C10-C11	1364, 1365	1.741576624	-0.261880344 Hartree
37	BD(1)C10-H13	1366, 1367	1.982081394	-0.496129318 Hartree
38	BD(1)C11-H12	1368, 1369	1.982333225	-0.493194990 Hartree
39	BD(1)C14-O15	1370, 1371	1.996671174	-0.899332801 Hartree
40	BD(2)C14-O15	1372, 1373	1.979507681	-0.372573787 Hartree
41	BD(1)C14-H16	1374, 1375	1.988972621	-0.508271474 Hartree
42	BD*(1)C1-C2		0.015943509	0.541364620 Hartree
43	BD*(1)C1-C6		0.012325390	0.603300791 Hartree
44	BD*(2)C1-C6		0.239376921	0.035738562 Hartree
45	BD*(1)C1-H20		0.011995792	0.464149840 Hartree
46	BD*(1)C2-C3		0.012466043	0.600057062 Hartree
47	BD*(2)C2-C3		0.246061966	0.034317721 Hartree
48	BD*(1)C2-H19		0.011903318	0.463466168 Hartree
49	BD*(1)C3-C4		0.020631124	0.542926330 Hartree
50	BD*(1)C3-H18		0.013074795	0.456995426 Hartree
51	BD*(1)C4-C5		0.032256839	0.526893632 Hartree
52	BD*(2)C4-C5		0.469908651	0.026476621 Hartree
53	BD*(1)C4-C11		0.020891342	0.539130746 Hartree
54	BD*(1)C5-C6		0.021236977	0.539258277 Hartree
55	BD*(1)C5-C8		0.018972171	0.554406664 Hartree
56	BD*(1)C6-H7		0.012799232	0.459553229 Hartree
57	BD*(1)C8-C9		0.020350977	0.591449700 Hartree
58	BD*(2)C8-C9		0.294520465	0.034963161 Hartree
59	BD*(1)C8-H17		0.016169085	0.465877891 Hartree
60	BD*(1)C9-C10		0.022603912	0.539149683 Hartree
61	BD*(1)C9-C14		0.060571178	0.449393918 Hartree
62	BD*(1)C10-C11		0.011190451	0.604617636 Hartree
63	BD*(2)C10-C11		0.239075641	0.033589473 Hartree
64	BD*(1)C10-H13		0.014294619	0.454535274 Hartree
65	BD*(1)C11-H12		0.013172585	0.455956009 Hartree
66	BD*(1)C14-O15		0.002920907	0.604071482 Hartree
67	BD*(2)C14-O15		0.111716436	0.014127479 Hartree
68	BD*(1)C14-H16		0.062445192	0.400796549 Hartree
69	RY(1)C1	1376	0.004745617	1.250730311 Hartree
70	RY(2)C1	1377	0.002071134	0.716179826 Hartree
71	RY(3)C1	1378	0.000674473	1.480657253 Hartree
72	RY(4)C1	1379	0.000411825	1.130178565 Hartree
73	RY(5)C1	1380	0.000120790	2.065882963 Hartree
74	RY(6)C1	1381	0.000094215	1.618260694 Hartree
75	RY(7)C1	1382	0.000038004	3.798592419 Hartree
76	RY(8)C1	1383	0.000003375	2.259260583 Hartree
77	RY(9)C1	1384	0.000002080	1.726785635 Hartree
78	RY(10)C1	1385	0.000000500	2.315719379 Hartree
79	RY(1)C2	1386	0.004496919	1.262820237 Hartree
80	RY(2)C2	1387	0.002105486	0.713184404 Hartree
81	RY(3)C2	1388	0.000690069	1.607605528 Hartree
82	RY(4)C2	1389	0.000416560	1.003799888 Hartree
83	RY(5)C2	1390	0.000127332	1.969278152 Hartree
84	RY(6)C2	1391	0.000093496	1.628778796 Hartree
85	RY(7)C2	1392	0.000039797	3.881064223 Hartree
86	RY(8)C2	1393	0.000003097	2.238450998 Hartree
87	RY(9)C2	1394	0.000002180	1.723137992 Hartree
88	RY(10)C2	1395	0.000000696	2.327616343 Hartree
89	RY(1)C3	1396	0.004497398	1.267823658 Hartree
90	RY(2)C3	1397	0.002040700	0.781394472 Hartree
91	RY(3)C3	1398	0.000669849	1.399330975 Hartree
92	RY(4)C3	1399	0.000428108	1.193263692 Hartree
93	RY(5)C3	1400	0.000138555	1.135277584 Hartree
94	RY(6)C3	1401	0.000078659	2.534299008 Hartree
95	RY(7)C3	1402	0.000038519	3.850439561 Hartree
96	RY(8)C3	1403	0.000010962	1.755092763 Hartree
97	RY(9)C3	1404	0.000002596	2.240418737 Hartree
98	RY(10)C3	1405	0.000001044	2.352555562 Hartree
99	RY(1)C4	1406	0.004528747	1.315536015 Hartree
100	RY(2)C4	1407	0.004169613	1.326616119 Hartree
101	RY(3)C4	1408	0.000657031	1.897506536 Hartree
102	RY(4)C4	1409	0.000614898	1.801216608 Hartree
103	RY(5)C4	1410	0.000248828	0.825431256 Hartree
104	RY(6)C4	1411	0.000226377	1.362561327 Hartree
105	RY(7)C4	1412	0.000127344	2.721044687 Hartree
106	RY(8)C4	1413	0.000022416	2.639936839 Hartree
107	RY(9)C4	1414	0.000017479	3.290824762 Hartree
108	RY(10)C4	1415	0.000001142	2.376793938 Hartree
109	RY(1)C5	1416	0.004397047	1.313073732 Hartree
110	RY(2)C5	1417	0.004337077	1.342451645 Hartree
111	RY(3)C5	1418	0.000627473	1.891485459 Hartree
112	RY(4)C5	1419	0.000589494	1.787132838 Hartree
113	RY(5)C5	1420	0.000250810	1.396964630 Hartree
114	RY(6)C5	1421	0.000227944	0.851829263 Hartree
115	RY(7)C5	1422	0.000141093	2.668569001 Hartree
116	RY(8)C5	1423	0.000025245	3.065185776 Hartree
117	RY(9)C5	1424	0.000020503	2.892528511 Hartree
118	RY(10)C5	1425	0.000002646	2.392184643 Hartree
119	RY(1)C6	1426	0.004668317	1.261995674 Hartree
120	RY(2)C6	1427	0.002109605	0.779589370 Hartree
121	RY(3)C6	1428	0.000699165	1.455200580 Hartree
122	RY(4)C6	1429	0.000412864	1.141064678 Hartree
123	RY(5)C6	1430	0.000148150	1.161682919 Hartree
124	RY(6)C6	1431	0.000080557	2.517315362 Hartree
125	RY(7)C6	1432	0.000036741	3.840148926 Hartree
126	RY(8)C6	1433	0.000011003	1.752629082 Hartree
127	RY(9)C6	1434	0.000004005	2.270607749 Hartree
128	RY(10)C6	1435	0.000001182	2.343846615 Hartree
129	RY(1)H7	1436	0.000938261	0.582288631 Hartree
130	RY(1)C8	1437	0.005432726	1.193168408 Hartree
131	RY(2)C8	1438	0.003361086	0.881186798 Hartree
132	RY(3)C8	1439	0.000655637	1.767585348 Hartree
133	RY(4)C8	1440	0.000496834	0.812334348 Hartree
134	RY(5)C8	1441	0.000174784	1.276307695 Hartree
135	RY(6)C8	1442	0.000069417	2.344696508 Hartree
136	RY(7)C8	1443	0.000043228	3.814930757 Hartree
137	RY(8)C8	1444	0.000016809	1.769692697 Hartree
138	RY(9)C8	1445	0.000010143	2.474417646 Hartree
139	RY(10)C8	1446	0.000002080	2.405351795 Hartree
140	RY(1)C9	1447	0.005228068	1.288660265 Hartree
141	RY(2)C9	1448	0.004077403	1.195622329 Hartree
142	RY(3)C9	1449	0.000720047	1.555677069 Hartree
143	RY(4)C9	1450	0.000636920	1.329463659 Hartree
144	RY(5)C9	1451	0.000501294	1.080790326 Hartree
145	RY(6)C9	1452	0.000249579	1.871990022 Hartree
146	RY(7)C9	1453	0.000143093	2.483901594 Hartree
147	RY(8)C9	1454	0.000079128	3.629519815 Hartree
148	RY(9)C9	1455	0.000025438	2.541738164 Hartree
149	RY(10)C9	1456	0.000002212	2.351365473 Hartree
150	RY(1)C10	1457	0.004725061	1.262415252 Hartree
151	RY(2)C10	1458	0.002084834	0.770969422 Hartree
152	RY(3)C10	1459	0.000753836	1.331696236 Hartree
153	RY(4)C10	1460	0.000445135	1.256326981 Hartree
154	RY(5)C10	1461	0.000117901	1.332732990 Hartree
155	RY(6)C10	1462	0.000081925	2.481184351 Hartree
156	RY(7)C10	1463	0.000030252	3.729460770 Hartree
157	RY(8)C10	1464	0.000008289	1.747242894 Hartree
158	RY(9)C10	1465	0.000008177	2.240152090 Hartree
159	RY(10)C10	1466	0.000003455	2.369961277 Hartree
160	RY(1)C11	1467	0.004660495	1.263969285 Hartree
161	RY(2)C11	1468	0.002276671	0.772028026 Hartree
162	RY(3)C11	1469	0.000643251	1.403931176 Hartree
163	RY(4)C11	1470	0.000467216	1.182280339 Hartree
164	RY(5)C11	1471	0.000171354	1.173573795 Hartree
165	RY(6)C11	1472	0.000080533	2.633824604 Hartree
166	RY(7)C11	1473	0.000039737	3.750048524 Hartree
167	RY(8)C11	1474	0.000012592	1.760181820 Hartree
168	RY(9)C11	1475	0.000003092	2.389657801 Hartree
169	RY(10)C11	1476	0.000003506	2.217389543 Hartree
170	RY(1)H12	1477	0.000971382	0.578939024 Hartree
171	RY(1)H13	1478	0.001205410	0.585985032 Hartree
172	RY(1)C14	1479	0.012400726	0.805201238 Hartree
173	RY(2)C14	1480	0.004441140	2.061672435 Hartree
174	RY(3)C14	1481	0.002028866	1.040734170 Hartree
175	RY(4)C14	1482	0.001277998	1.922015364 Hartree
176	RY(5)C14	1483	0.000196278	1.300064314 Hartree
177	RY(6)C14	1484	0.000072018	0.718657142 Hartree
178	RY(7)C14	1485	0.000066292	3.765503449 Hartree
179	RY(8)C14	1486	0.000007668	1.786552897 Hartree
180	RY(9)C14	1487	0.000002439	2.224995707 Hartree
181	RY(10)C14	1488	0.000001786	2.205794901 Hartree
182	RY(1)O15	1489	0.002427285	1.145728056 Hartree
183	RY(2)O15	1490	0.000382037	1.014622872 Hartree
184	RY(3)O15	1491	0.000226504	1.688532361 Hartree
185	RY(4)O15	1492	0.000035731	2.600135392 Hartree
186	RY(5)O15	1493	0.000016504	1.802820024 Hartree
187	RY(6)O15	1494	0.000003803	2.249340814 Hartree
188	RY(7)O15	1495	0.000002532	1.873720147 Hartree
189	RY(8)O15	1496	0.000000460	3.076884716 Hartree
190	RY(9)O15	1497	0.000000204	1.932215331 Hartree
191	RY(10)O15	1498	0.000000748	1.807276559 Hartree
192	RY(1)H16	1499	0.003204722	0.639936413 Hartree
193	RY(1)H17	1500	0.002103233	0.603171736 Hartree
194	RY(1)H18	1501	0.000978559	0.580473311 Hartree
195	RY(1)H19	1502	0.000750959	0.572350619 Hartree
196	RY(1)H20	1503	0.000736044	0.574228247 Hartree

Quote

IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE

WebMO Job Summary

114009: C11H8O 3-formylnaphthalene, 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