WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₀H₁₄O₃
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-615.126393916 Hartree
Dipole Moment	2.6168 Debye
Server	batch (526831)
CPU time	319.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.8743503	0.06252159619
b	0.3697789	0.01233449642
c	0.3562825	0.01188430497

Molecular Orbitals

Display Range		- / 223
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.17700 Hartree
2	-	2	-19.14746 Hartree
3	-	2	-19.14569 Hartree
4	-	2	-10.27988 Hartree
5	-	2	-10.24562 Hartree
6	-	2	-10.24100 Hartree
7	-	2	-10.22477 Hartree
8	-	2	-10.22007 Hartree
9	-	2	-10.19056 Hartree
10	-	2	-10.18585 Hartree
11	-	2	-10.18470 Hartree
12	-	2	-10.18170 Hartree
13	-	2	-10.18100 Hartree
14	-	2	-1.06282 Hartree
15	-	2	-1.06198 Hartree
16	-	2	-1.00054 Hartree
17	-	2	-0.84874 Hartree
18	-	2	-0.76782 Hartree
19	-	2	-0.74527 Hartree
20	-	2	-0.72217 Hartree
21	-	2	-0.69014 Hartree
22	-	2	-0.67522 Hartree
23	-	2	-0.61860 Hartree
24	-	2	-0.60861 Hartree
25	-	2	-0.57181 Hartree
26	-	2	-0.53231 Hartree
27	-	2	-0.50558 Hartree
28	-	2	-0.49875 Hartree
29	-	2	-0.49459 Hartree
30	-	2	-0.46879 Hartree
31	-	2	-0.46767 Hartree
32	-	2	-0.44531 Hartree
33	-	2	-0.43717 Hartree
34	-	2	-0.42968 Hartree
35	-	2	-0.41914 Hartree
36	-	2	-0.41582 Hartree
37	-	2	-0.40955 Hartree
38	-	2	-0.40641 Hartree
39	-	2	-0.37359 Hartree
40	-	2	-0.36187 Hartree
41	-	2	-0.35689 Hartree
42	-	2	-0.32577 Hartree
43	-	2	-0.32272 Hartree
44	-	2	-0.31790 Hartree
45	-	2	-0.31343 Hartree
46	-	2	-0.26585 Hartree
47	-	2	-0.25712 Hartree
48	-	2	-0.24651 Hartree
49	-	2	-0.21595 Hartree
50	-	0	0.00299 Hartree
51	-	0	0.00914 Hartree
52	-	0	0.09223 Hartree
53	-	0	0.10121 Hartree
54	-	0	0.11019 Hartree
55	-	0	0.12551 Hartree
56	-	0	0.13516 Hartree
57	-	0	0.13974 Hartree
58	-	0	0.14639 Hartree
59	-	0	0.14812 Hartree
60	-	0	0.15592 Hartree
61	-	0	0.16341 Hartree
62	-	0	0.16665 Hartree
63	-	0	0.16944 Hartree
64	-	0	0.17466 Hartree
65	-	0	0.17868 Hartree
66	-	0	0.18473 Hartree
67	-	0	0.19261 Hartree
68	-	0	0.19743 Hartree
69	-	0	0.22248 Hartree
70	-	0	0.25360 Hartree
71	-	0	0.25878 Hartree
72	-	0	0.26791 Hartree
73	-	0	0.28149 Hartree
74	-	0	0.32607 Hartree
75	-	0	0.35349 Hartree
76	-	0	0.36887 Hartree
77	-	0	0.37187 Hartree
78	-	0	0.47729 Hartree
79	-	0	0.50178 Hartree
80	-	0	0.51439 Hartree
81	-	0	0.51917 Hartree
82	-	0	0.52263 Hartree
83	-	0	0.53775 Hartree
84	-	0	0.54097 Hartree
85	-	0	0.54221 Hartree
86	-	0	0.55575 Hartree
87	-	0	0.56047 Hartree
88	-	0	0.56976 Hartree
89	-	0	0.58154 Hartree
90	-	0	0.59079 Hartree
91	-	0	0.59464 Hartree
92	-	0	0.60962 Hartree
93	-	0	0.61203 Hartree
94	-	0	0.61951 Hartree
95	-	0	0.62897 Hartree
96	-	0	0.66193 Hartree
97	-	0	0.67518 Hartree
98	-	0	0.68438 Hartree
99	-	0	0.70323 Hartree
100	-	0	0.72069 Hartree
101	-	0	0.74380 Hartree
102	-	0	0.77248 Hartree
103	-	0	0.79445 Hartree
104	-	0	0.80714 Hartree
105	-	0	0.81846 Hartree
106	-	0	0.83358 Hartree
107	-	0	0.84595 Hartree
108	-	0	0.84658 Hartree
109	-	0	0.85603 Hartree
110	-	0	0.86286 Hartree
111	-	0	0.86561 Hartree
112	-	0	0.86952 Hartree
113	-	0	0.87882 Hartree
114	-	0	0.89432 Hartree
115	-	0	0.90848 Hartree
116	-	0	0.92873 Hartree
117	-	0	0.93569 Hartree
118	-	0	0.94387 Hartree
119	-	0	0.95488 Hartree
120	-	0	0.97982 Hartree
121	-	0	0.98313 Hartree
122	-	0	1.00603 Hartree
123	-	0	1.01355 Hartree
124	-	0	1.03420 Hartree
125	-	0	1.03767 Hartree
126	-	0	1.06002 Hartree
127	-	0	1.07611 Hartree
128	-	0	1.08655 Hartree
129	-	0	1.14549 Hartree
130	-	0	1.16398 Hartree
131	-	0	1.17704 Hartree
132	-	0	1.19181 Hartree
133	-	0	1.20433 Hartree
134	-	0	1.23597 Hartree
135	-	0	1.25850 Hartree
136	-	0	1.28955 Hartree
137	-	0	1.32246 Hartree
138	-	0	1.34511 Hartree
139	-	0	1.36585 Hartree
140	-	0	1.37848 Hartree
141	-	0	1.38521 Hartree
142	-	0	1.39497 Hartree
143	-	0	1.45213 Hartree
144	-	0	1.45634 Hartree
145	-	0	1.46930 Hartree
146	-	0	1.51645 Hartree
147	-	0	1.52021 Hartree
148	-	0	1.52706 Hartree
149	-	0	1.52923 Hartree
150	-	0	1.57659 Hartree
151	-	0	1.63846 Hartree
152	-	0	1.65576 Hartree
153	-	0	1.68029 Hartree
154	-	0	1.70867 Hartree
155	-	0	1.73988 Hartree
156	-	0	1.79430 Hartree
157	-	0	1.80563 Hartree
158	-	0	1.84299 Hartree
159	-	0	1.85342 Hartree
160	-	0	1.88581 Hartree
161	-	0	1.90697 Hartree
162	-	0	1.92179 Hartree
163	-	0	1.94842 Hartree
164	-	0	1.96103 Hartree
165	-	0	1.98279 Hartree
166	-	0	2.01317 Hartree
167	-	0	2.02962 Hartree
168	-	0	2.05918 Hartree
169	-	0	2.06233 Hartree
170	-	0	2.07538 Hartree
171	-	0	2.08353 Hartree
172	-	0	2.09564 Hartree
173	-	0	2.10109 Hartree
174	-	0	2.11067 Hartree
175	-	0	2.12517 Hartree
176	-	0	2.14141 Hartree
177	-	0	2.15674 Hartree
178	-	0	2.15744 Hartree
179	-	0	2.16456 Hartree
180	-	0	2.20545 Hartree
181	-	0	2.23311 Hartree
182	-	0	2.25403 Hartree
183	-	0	2.27340 Hartree
184	-	0	2.31698 Hartree
185	-	0	2.32597 Hartree
186	-	0	2.33470 Hartree
187	-	0	2.35843 Hartree
188	-	0	2.36731 Hartree
189	-	0	2.40686 Hartree
190	-	0	2.41794 Hartree
191	-	0	2.49720 Hartree
192	-	0	2.52927 Hartree
193	-	0	2.54517 Hartree
194	-	0	2.57391 Hartree
195	-	0	2.60022 Hartree
196	-	0	2.65667 Hartree
197	-	0	2.66634 Hartree
198	-	0	2.67553 Hartree
199	-	0	2.70754 Hartree
200	-	0	2.76987 Hartree
201	-	0	2.80166 Hartree
202	-	0	2.82224 Hartree
203	-	0	2.85188 Hartree
204	-	0	2.87158 Hartree
205	-	0	2.97056 Hartree
206	-	0	2.99271 Hartree
207	-	0	3.01892 Hartree
208	-	0	3.04295 Hartree
209	-	0	3.19126 Hartree
210	-	0	3.43283 Hartree
211	-	0	3.92147 Hartree
212	-	0	4.01476 Hartree
213	-	0	4.05255 Hartree
214	-	0	4.11649 Hartree
215	-	0	4.14432 Hartree
216	-	0	4.23425 Hartree
217	-	0	4.24862 Hartree
218	-	0	4.27914 Hartree
219	-	0	4.31145 Hartree
220	-	0	4.37659 Hartree
221	-	0	4.45517 Hartree
222	-	0	4.54975 Hartree
223	-	0	4.77657 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.40984
2	C	-0.11928
3	C	-0.20305
4	C	-0.32080
5	C	0.32226
6	C	-0.26880
7	C	-0.19349
8	H	0.25037
9	H	0.24681
10	O	-0.51990
11	C	-0.31666
12	H	0.20153
13	H	0.20258
14	H	0.22842
15	H	0.23758
16	H	0.23340
17	O	-0.59111
18	C	-0.31614
19	H	0.18691
20	H	0.19990
21	H	0.22143
22	O	-0.56848
23	C	-0.31558
24	H	0.21934
25	H	0.18708
26	H	0.20977
27	H	0.17606

Natural Atomic Orbitals

Display Range		- / 223
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999106033	-10.162956437 Hartree
2	C1 Val(2S)	0.908645459	-0.198783356 Hartree
3	C1 Ryd(3S)	0.004686067	1.403902778 Hartree
4	C1 Ryd(4S)	0.000130176	4.328480132 Hartree
5	C1 Val(2p)	0.942266786	-0.062372463 Hartree
6	C1 Ryd(3p)	0.004326567	0.768532156 Hartree
7	C1 Val(2p)	0.680611793	-0.043853472 Hartree
8	C1 Ryd(3p)	0.004652643	0.731765952 Hartree
9	C1 Val(2p)	1.027947855	-0.079037200 Hartree
10	C1 Ryd(3p)	0.007104335	0.945903194 Hartree
11	C1 Ryd(3d)	0.002443291	2.154250309 Hartree
12	C1 Ryd(3d)	0.001075112	2.185699281 Hartree
13	C1 Ryd(3d)	0.002577575	2.155679515 Hartree
14	C1 Ryd(3d)	0.002413444	2.353943749 Hartree
15	C1 Ryd(3d)	0.002175732	2.277228047 Hartree
16	C2 Cor(1S)	1.998963046	-10.029634640 Hartree
17	C2 Val(2S)	0.887779586	-0.131949030 Hartree
18	C2 Ryd(3S)	0.001108085	1.055983573 Hartree
19	C2 Ryd(4S)	0.000061715	4.308269722 Hartree
20	C2 Val(2p)	1.074588783	-0.045679969 Hartree
21	C2 Ryd(3p)	0.005564430	1.225494070 Hartree
22	C2 Val(2p)	1.048089262	-0.086905177 Hartree
23	C2 Ryd(3p)	0.002565548	0.751830106 Hartree
24	C2 Val(2p)	1.093337953	-0.037329073 Hartree
25	C2 Ryd(3p)	0.004461458	1.024597649 Hartree
26	C2 Ryd(3d)	0.000406536	1.964849595 Hartree
27	C2 Ryd(3d)	0.000689757	2.518903706 Hartree
28	C2 Ryd(3d)	0.000519464	1.978765625 Hartree
29	C2 Ryd(3d)	0.000563782	2.368041255 Hartree
30	C2 Ryd(3d)	0.000583297	2.437895088 Hartree
31	C3 Cor(1S)	1.999033465	-10.039521477 Hartree
32	C3 Val(2S)	0.945929835	-0.152505132 Hartree
33	C3 Ryd(3S)	0.000655042	1.288277958 Hartree
34	C3 Ryd(4S)	0.000054179	3.985231575 Hartree
35	C3 Val(2p)	1.076861552	-0.032263244 Hartree
36	C3 Ryd(3p)	0.003848494	0.813005429 Hartree
37	C3 Val(2p)	0.990910225	-0.097457004 Hartree
38	C3 Ryd(3p)	0.000605094	0.638263527 Hartree
39	C3 Val(2p)	1.176998831	-0.047943889 Hartree
40	C3 Ryd(3p)	0.005270703	1.084733805 Hartree
41	C3 Ryd(3d)	0.000625041	1.940073087 Hartree
42	C3 Ryd(3d)	0.000724787	2.390603861 Hartree
43	C3 Ryd(3d)	0.000366070	1.862956934 Hartree
44	C3 Ryd(3d)	0.000406961	2.421603459 Hartree
45	C3 Ryd(3d)	0.000755272	2.328228802 Hartree
46	C4 Cor(1S)	1.999018759	-10.038408575 Hartree
47	C4 Val(2S)	0.955582049	-0.163714964 Hartree
48	C4 Ryd(3S)	0.000646721	1.204139424 Hartree
49	C4 Ryd(4S)	0.000054957	4.050193532 Hartree
50	C4 Val(2p)	1.122344691	-0.046224407 Hartree
51	C4 Ryd(3p)	0.003747540	0.942248715 Hartree
52	C4 Val(2p)	1.081731374	-0.104882554 Hartree
53	C4 Ryd(3p)	0.000960345	0.640829499 Hartree
54	C4 Val(2p)	1.149959301	-0.051495677 Hartree
55	C4 Ryd(3p)	0.004104275	1.022417265 Hartree
56	C4 Ryd(3d)	0.000404865	1.897540962 Hartree
57	C4 Ryd(3d)	0.000810572	2.401250053 Hartree
58	C4 Ryd(3d)	0.000426994	1.893392732 Hartree
59	C4 Ryd(3d)	0.000427603	2.371508082 Hartree
60	C4 Ryd(3d)	0.000576123	2.403416004 Hartree
61	C5 Cor(1S)	1.998796180	-10.108925435 Hartree
62	C5 Val(2S)	0.833397954	-0.132005597 Hartree
63	C5 Ryd(3S)	0.001355840	1.213933274 Hartree
64	C5 Ryd(4S)	0.000124378	3.873715523 Hartree
65	C5 Val(2p)	0.770043361	-0.013209102 Hartree
66	C5 Ryd(3p)	0.006705848	0.992847738 Hartree
67	C5 Val(2p)	0.978005851	-0.105142497 Hartree
68	C5 Ryd(3p)	0.000681931	0.659987674 Hartree
69	C5 Val(2p)	1.075602446	-0.039322498 Hartree
70	C5 Ryd(3p)	0.006676456	0.948292752 Hartree
71	C5 Ryd(3d)	0.002049232	1.962562637 Hartree
72	C5 Ryd(3d)	0.001501665	2.521802523 Hartree
73	C5 Ryd(3d)	0.000709071	1.949041724 Hartree
74	C5 Ryd(3d)	0.001125206	2.359793811 Hartree
75	C5 Ryd(3d)	0.000965316	2.406844084 Hartree
76	C6 Cor(1S)	1.999031845	-10.033296360 Hartree
77	C6 Val(2S)	0.960407847	-0.159272985 Hartree
78	C6 Ryd(3S)	0.000822571	1.231175575 Hartree
79	C6 Ryd(4S)	0.000049835	4.037064756 Hartree
80	C6 Val(2p)	1.085427178	-0.030884720 Hartree
81	C6 Ryd(3p)	0.005037294	0.809382141 Hartree
82	C6 Val(2p)	1.037619326	-0.095791410 Hartree
83	C6 Ryd(3p)	0.000810006	0.639410321 Hartree
84	C6 Val(2p)	1.172226342	-0.048186271 Hartree
85	C6 Ryd(3p)	0.004660737	1.087159590 Hartree
86	C6 Ryd(3d)	0.000477874	1.944086010 Hartree
87	C6 Ryd(3d)	0.000842025	2.405966647 Hartree
88	C6 Ryd(3d)	0.000390861	1.854607740 Hartree
89	C6 Ryd(3d)	0.000378216	2.439691117 Hartree
90	C6 Ryd(3d)	0.000619221	2.304333804 Hartree
91	C7 Cor(1S)	1.999031525	-10.034002214 Hartree
92	C7 Val(2S)	0.951333367	-0.147491307 Hartree
93	C7 Ryd(3S)	0.000637658	1.228370405 Hartree
94	C7 Ryd(4S)	0.000055930	4.053296019 Hartree
95	C7 Val(2p)	1.115869741	-0.031153946 Hartree
96	C7 Ryd(3p)	0.005356650	0.948802456 Hartree
97	C7 Val(2p)	0.964785112	-0.089999252 Hartree
98	C7 Ryd(3p)	0.000596521	0.646594161 Hartree
99	C7 Val(2p)	1.148010426	-0.035491451 Hartree
100	C7 Ryd(3p)	0.004940815	0.974010503 Hartree
101	C7 Ryd(3d)	0.000557906	1.910832076 Hartree
102	C7 Ryd(3d)	0.000847806	2.403992649 Hartree
103	C7 Ryd(3d)	0.000415303	1.903094859 Hartree
104	C7 Ryd(3d)	0.000455894	2.387400838 Hartree
105	C7 Ryd(3d)	0.000596358	2.381930350 Hartree
106	H8 Val(1S)	0.747908300	0.115403207 Hartree
107	H8 Ryd(2S)	0.001723508	0.589653426 Hartree
108	H9 Val(1S)	0.751963621	0.104854366 Hartree
109	H9 Ryd(2S)	0.001230994	0.584274381 Hartree
110	O10 Cor(1S)	1.999742814	-18.967746128 Hartree
111	O10 Val(2S)	1.589078813	-0.857882845 Hartree
112	O10 Ryd(3S)	0.000792120	2.078868521 Hartree
113	O10 Ryd(4S)	0.000060267	3.623969686 Hartree
114	O10 Val(2p)	1.395661262	-0.296457633 Hartree
115	O10 Ryd(3p)	0.001082549	1.334051818 Hartree
116	O10 Val(2p)	1.836687847	-0.301606847 Hartree
117	O10 Ryd(3p)	0.002294290	1.058479908 Hartree
118	O10 Val(2p)	1.687018721	-0.315159647 Hartree
119	O10 Ryd(3p)	0.002079628	1.285028988 Hartree
120	O10 Ryd(3d)	0.000536323	2.005056690 Hartree
121	O10 Ryd(3d)	0.001297118	2.509173113 Hartree
122	O10 Ryd(3d)	0.001484082	1.904432356 Hartree
123	O10 Ryd(3d)	0.000613420	2.530916576 Hartree
124	O10 Ryd(3d)	0.001473816	2.235398793 Hartree
125	C11 Cor(1S)	1.999433318	-10.131435474 Hartree
126	C11 Val(2S)	1.098649127	-0.279361263 Hartree
127	C11 Ryd(3S)	0.001450905	1.145113058 Hartree
128	C11 Ryd(4S)	0.000025329	4.184342676 Hartree
129	C11 Val(2p)	1.011124996	-0.091268572 Hartree
130	C11 Ryd(3p)	0.002323525	0.721499532 Hartree
131	C11 Val(2p)	1.221805677	-0.100391945 Hartree
132	C11 Ryd(3p)	0.000276270	0.589381869 Hartree
133	C11 Val(2p)	0.971653264	-0.080616075 Hartree
134	C11 Ryd(3p)	0.003304381	0.568972617 Hartree
135	C11 Ryd(3d)	0.000631426	1.771340194 Hartree
136	C11 Ryd(3d)	0.001779537	2.177346266 Hartree
137	C11 Ryd(3d)	0.001807898	2.159910676 Hartree
138	C11 Ryd(3d)	0.001483122	2.173542744 Hartree
139	C11 Ryd(3d)	0.000910318	1.952143734 Hartree
140	H12 Val(1S)	0.796608845	0.052770969 Hartree
141	H12 Ryd(2S)	0.001863738	0.650039878 Hartree
142	H13 Val(1S)	0.795565117	0.053734516 Hartree
143	H13 Ryd(2S)	0.001852400	0.650190866 Hartree
144	H14 Val(1S)	0.771043714	0.076838899 Hartree
145	H14 Ryd(2S)	0.000533467	0.596285574 Hartree
146	H15 Val(1S)	0.761535906	0.089356519 Hartree
147	H15 Ryd(2S)	0.000884800	0.628134239 Hartree
148	H16 Val(1S)	0.765425171	0.090956073 Hartree
149	H16 Ryd(2S)	0.001173371	0.582350559 Hartree
150	O17 Cor(1S)	1.999779745	-18.940611384 Hartree
151	O17 Val(2S)	1.626447524	-0.852916820 Hartree
152	O17 Ryd(3S)	0.001582560	1.624795370 Hartree
153	O17 Ryd(4S)	0.000065785	3.755617417 Hartree
154	O17 Val(2p)	1.827112893	-0.284090609 Hartree
155	O17 Ryd(3p)	0.002510757	1.144494910 Hartree
156	O17 Val(2p)	1.364985589	-0.265834136 Hartree
157	O17 Ryd(3p)	0.000822419	1.414483364 Hartree
158	O17 Val(2p)	1.760424490	-0.289731362 Hartree
159	O17 Ryd(3p)	0.002052666	1.149049733 Hartree
160	O17 Ryd(3d)	0.000603582	2.244351629 Hartree
161	O17 Ryd(3d)	0.001461938	2.090044939 Hartree
162	O17 Ryd(3d)	0.001015589	2.380334434 Hartree
163	O17 Ryd(3d)	0.000754801	2.377616292 Hartree
164	O17 Ryd(3d)	0.001490741	2.075857829 Hartree
165	C18 Cor(1S)	1.999451511	-10.114935579 Hartree
166	C18 Val(2S)	1.094401274	-0.263552185 Hartree
167	C18 Ryd(3S)	0.001685032	1.162840806 Hartree
168	C18 Ryd(4S)	0.000028641	4.200176678 Hartree
169	C18 Val(2p)	1.223359119	-0.084552435 Hartree
170	C18 Ryd(3p)	0.001183404	0.625960621 Hartree
171	C18 Val(2p)	0.806686414	-0.058452498 Hartree
172	C18 Ryd(3p)	0.002450639	0.609393619 Hartree
173	C18 Val(2p)	1.177991430	-0.082511269 Hartree
174	C18 Ryd(3p)	0.002116747	0.622019311 Hartree
175	C18 Ryd(3d)	0.001690813	1.995464904 Hartree
176	C18 Ryd(3d)	0.000602218	1.998578089 Hartree
177	C18 Ryd(3d)	0.001601615	2.053828042 Hartree
178	C18 Ryd(3d)	0.001593512	2.153161616 Hartree
179	C18 Ryd(3d)	0.001299144	2.116238871 Hartree
180	H19 Val(1S)	0.811036422	0.056637850 Hartree
181	H19 Ryd(2S)	0.002055270	0.655799069 Hartree
182	H20 Val(1S)	0.798110526	0.071672513 Hartree
183	H20 Ryd(2S)	0.001985818	0.677504974 Hartree
184	H21 Val(1S)	0.777824951	0.084665624 Hartree
185	H21 Ryd(2S)	0.000740345	0.612382903 Hartree
186	O22 Cor(1S)	1.999768529	-18.939637489 Hartree
187	O22 Val(2S)	1.617715822	-0.849144121 Hartree
188	O22 Ryd(3S)	0.001703136	1.669530975 Hartree
189	O22 Ryd(4S)	0.000064843	3.719200985 Hartree
190	O22 Val(2p)	1.471809756	-0.272281117 Hartree
191	O22 Ryd(3p)	0.001229619	1.352528301 Hartree
192	O22 Val(2p)	1.603741084	-0.286473486 Hartree
193	O22 Ryd(3p)	0.001582519	1.176502352 Hartree
194	O22 Val(2p)	1.862794865	-0.281523846 Hartree
195	O22 Ryd(3p)	0.002538866	1.153194708 Hartree
196	O22 Ryd(3d)	0.001323652	2.283038496 Hartree
197	O22 Ryd(3d)	0.000746258	2.068439606 Hartree
198	O22 Ryd(3d)	0.001100919	2.151924935 Hartree
199	O22 Ryd(3d)	0.001194089	2.549786387 Hartree
200	O22 Ryd(3d)	0.001166191	2.195156829 Hartree
201	C23 Cor(1S)	1.999440171	-10.110513316 Hartree
202	C23 Val(2S)	1.098535555	-0.260375113 Hartree
203	C23 Ryd(3S)	0.001498443	1.173896541 Hartree
204	C23 Ryd(4S)	0.000032176	4.198011085 Hartree
205	C23 Val(2p)	0.777390124	-0.049800669 Hartree
206	C23 Ryd(3p)	0.002755960	0.551420566 Hartree
207	C23 Val(2p)	1.224916760	-0.083050589 Hartree
208	C23 Ryd(3p)	0.002372042	0.704591078 Hartree
209	C23 Val(2p)	1.201243905	-0.079288197 Hartree
210	C23 Ryd(3p)	0.000736275	0.608509336 Hartree
211	C23 Ryd(3d)	0.001343556	2.038417210 Hartree
212	C23 Ryd(3d)	0.001682066	1.992264159 Hartree
213	C23 Ryd(3d)	0.000476126	1.955927991 Hartree
214	C23 Ryd(3d)	0.001820295	2.187539407 Hartree
215	C23 Ryd(3d)	0.001334118	2.157097625 Hartree
216	H24 Val(1S)	0.780014134	0.087386490 Hartree
217	H24 Ryd(2S)	0.000641474	0.614702812 Hartree
218	H25 Val(1S)	0.811028290	0.059419661 Hartree
219	H25 Ryd(2S)	0.001887763	0.660617476 Hartree
220	H26 Val(1S)	0.788198443	0.085686335 Hartree
221	H26 Ryd(2S)	0.002033250	0.659844348 Hartree
222	H27 Val(1S)	0.820697883	0.052253690 Hartree
223	H27 Ryd(2S)	0.003239791	0.690801230 Hartree

Natural Hybrid Orbitals

Display Range		- / 223
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(30.70%)p2.26(69.24%)d0.00(0.06%)	0.984976289	-0.087200160 Hartree
2	BD(1)C2(C1) 2s(30.94%)p2.23(69.03%)d0.00(0.04%)	1.032929974	-0.104933175 Hartree
3	BD(1)C1(O17) 1s(21.14%)p3.72(78.60%)d0.01(0.26%)	0.687475249	-0.061656109 Hartree
4	BD(1)O17(C1) 17s(28.32%)p2.53(71.61%)d0.00(0.07%)	1.371750353	-0.431099901 Hartree
5	BD(1)C1(O22) 1s(21.73%)p3.59(78.01%)d0.01(0.26%)	0.681157701	-0.049060724 Hartree
6	BD(1)O22(C1) 22s(30.30%)p2.30(69.62%)d0.00(0.08%)	1.354137141	-0.441481034 Hartree
7	BD(1)C1(H27) 1s(26.55%)p2.76(73.36%)d0.00(0.09%)	1.214203310	-0.150214584 Hartree
8	BD(1)H27(C1) 27s(100.00%)	0.820608684	0.057874879 Hartree
9	BD(1)C2(C3) 2s(35.09%)p1.85(64.88%)d0.00(0.03%)	1.010155478	-0.048363213 Hartree
10	BD(1)C3(C2) 3s(35.80%)p1.79(64.16%)d0.00(0.04%)	0.986661040	-0.035249475 Hartree
11	BD(2)C2(C3) 2s(0.01%)p1.00(99.96%)d0.00(0.03%)	1.047790194	-0.087411689 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.988616825	-0.097770509 Hartree
13	BD(1)C2(C7) 2s(33.94%)p1.95(66.02%)d0.00(0.04%)	1.014920950	-0.053314636 Hartree
14	BD(1)C7(C2) 7s(34.78%)p1.87(65.18%)d0.00(0.04%)	0.982362406	-0.033056978 Hartree
15	BD(1)C3(C4) 3s(35.19%)p1.84(64.77%)d0.00(0.04%)	0.989403188	-0.046951533 Hartree
16	BD(1)C4(C3) 4s(35.85%)p1.79(64.11%)d0.00(0.04%)	0.998853818	-0.045985223 Hartree
17	BD(1)C3(H16) 3s(28.97%)p2.45(70.98%)d0.00(0.05%)	1.229629968	-0.133643236 Hartree
18	BD(1)H16(C3) 16s(100.00%)	0.765421718	0.092086964 Hartree
19	BD(1)C4(C5) 4s(34.13%)p1.93(65.83%)d0.00(0.04%)	1.003029049	-0.061380259 Hartree
20	BD(1)C5(C4) 5s(38.31%)p1.61(61.65%)d0.00(0.04%)	1.005760900	-0.066917083 Hartree
21	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.081393298	-0.105729646 Hartree
22	BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.976887272	-0.106113817 Hartree
23	BD(1)C4(H15) 4s(29.97%)p2.33(69.98%)d0.00(0.05%)	1.230176373	-0.136329606 Hartree
24	BD(1)H15(C4) 15s(100.00%)	0.761534722	0.090036580 Hartree
25	BD(1)C5(C6) 5s(36.66%)p1.73(63.30%)d0.00(0.04%)	1.010615033	-0.064359654 Hartree
26	BD(1)C6(C5) 6s(33.82%)p1.96(66.13%)d0.00(0.05%)	0.986962513	-0.052768049 Hartree
27	BD(1)C5(O10) 5s(24.84%)p3.02(74.95%)d0.01(0.21%)	0.668428793	-0.037919453 Hartree
28	BD(1)O10(C5) 10s(33.21%)p2.01(66.72%)d0.00(0.07%)	1.352587304	-0.471096639 Hartree
29	BD(1)C6(C7) 6s(36.21%)p1.76(63.76%)d0.00(0.04%)	0.996748136	-0.037240619 Hartree
30	BD(1)C7(C6) 7s(35.50%)p1.82(64.46%)d0.00(0.04%)	0.992318500	-0.037675724 Hartree
31	BD(2)C6(C7) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.036633508	-0.096663945 Hartree
32	BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.963329947	-0.090010812 Hartree
33	BD(1)C6(H9) 6s(29.94%)p2.34(70.01%)d0.00(0.05%)	1.239664345	-0.129722546 Hartree
34	BD(1)H9(C6) 9s(100.00%)	0.751960672	0.105927206 Hartree
35	BD(1)C7(H8) 7s(29.68%)p2.37(70.27%)d0.00(0.05%)	1.245596145	-0.126901614 Hartree
36	BD(1)H8(C7) 8s(100.00%)	0.747902633	0.116876276 Hartree
37	BD(1)O10(C11) 10s(28.33%)p2.53(71.61%)d0.00(0.07%)	1.357863883	-0.455495369 Hartree
38	BD(1)C11(O10) 11s(21.02%)p3.74(78.71%)d0.01(0.27%)	0.643508203	-0.064118721 Hartree
39	BD(1)C11(H12) 11s(26.46%)p2.78(73.47%)d0.00(0.07%)	1.219469323	-0.154535869 Hartree
40	BD(1)H12(C11) 12s(100.00%)	0.796591054	0.055460739 Hartree
41	BD(1)C11(H13) 11s(26.48%)p2.77(73.45%)d0.00(0.07%)	1.220399233	-0.154570375 Hartree
42	BD(1)H13(C11) 13s(100.00%)	0.795547488	0.056414680 Hartree
43	BD(1)C11(H14) 11s(26.11%)p2.83(73.82%)d0.00(0.07%)	1.227719679	-0.146049159 Hartree
44	BD(1)H14(C11) 14s(100.00%)	0.771043149	0.077332529 Hartree
45	BD(1)O17(C18) 17s(27.51%)p2.63(72.42%)d0.00(0.07%)	1.340691113	-0.421783178 Hartree
46	BD(1)C18(O17) 18s(21.63%)p3.61(78.12%)d0.01(0.25%)	0.657035191	-0.051613840 Hartree
47	BD(1)C18(H19) 18s(25.96%)p2.85(73.96%)d0.00(0.08%)	1.208846690	-0.138126972 Hartree
48	BD(1)H19(C18) 19s(100.00%)	0.811013102	0.059640768 Hartree
49	BD(1)C18(H20) 18s(26.57%)p2.76(73.36%)d0.00(0.07%)	1.222182380	-0.136859558 Hartree
50	BD(1)H20(C18) 20s(100.00%)	0.798087507	0.074714652 Hartree
51	BD(1)C18(H21) 18s(25.92%)p2.85(74.01%)d0.00(0.07%)	1.222299227	-0.130823767 Hartree
52	BD(1)H21(C18) 21s(100.00%)	0.777823769	0.085376629 Hartree
53	BD(1)O22(C23) 22s(26.88%)p2.72(73.05%)d0.00(0.07%)	1.346346830	-0.419829713 Hartree
54	BD(1)C23(O22) 23s(21.27%)p3.69(78.48%)d0.01(0.25%)	0.654419094	-0.049098162 Hartree
55	BD(1)C23(H24) 23s(25.91%)p2.86(74.01%)d0.00(0.07%)	1.219644126	-0.126647678 Hartree
56	BD(1)H24(C23) 24s(100.00%)	0.780013326	0.087971651 Hartree
57	BD(1)C23(H25) 23s(25.92%)p2.86(74.01%)d0.00(0.08%)	1.206700092	-0.133741762 Hartree
58	BD(1)H25(C23) 25s(100.00%)	0.811009088	0.062151134 Hartree
59	BD(1)C23(H26) 23s(26.98%)p2.70(72.95%)d0.00(0.07%)	1.228790200	-0.132073712 Hartree
60	BD(1)H26(C23) 26s(100.00%)	0.788179074	0.088526059 Hartree
61	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999106167	-10.163140785 Hartree
62	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998960426	-10.029890831 Hartree
63	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999038016	-10.039827951 Hartree
64	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999020111	-10.038950260 Hartree
65	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998795665	-10.109363678 Hartree
66	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999034174	-10.033627432 Hartree
67	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999035774	-10.034310607 Hartree
68	CR(1)O10 s(100.00%)	1.999742701	-18.968362356 Hartree
69	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999429788	-10.131314266 Hartree
70	CR(1)O17 s(100.00%)	1.999779825	-18.941071223 Hartree
71	CR(1)C18 s(100.00%)p0.00(0.00%)	1.999447004	-10.114739312 Hartree
72	CR(1)O22 s(100.00%)p0.00(0.00%)	1.999768618	-18.940100773 Hartree
73	CR(1)C23 s(100.00%)p0.00(0.00%)	1.999436166	-10.110359174 Hartree
74	LP(1)O10 s(38.44%)p1.60(61.50%)d0.00(0.06%)	1.963632403	-0.538756113 Hartree
75	LP(2)O10 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.839784760	-0.302256396 Hartree
76	LP(1)O17 s(43.56%)p1.29(56.38%)d0.00(0.06%)	1.954791648	-0.550429227 Hartree
77	LP(2)O17 s(0.59%)p99.99(99.33%)d0.13(0.07%)	1.917463824	-0.284386557 Hartree
78	LP(1)O22 s(42.72%)p1.34(57.21%)d0.00(0.06%)	1.964060652	-0.544086023 Hartree
79	LP(2)O22 s(0.08%)p99.99(99.84%)d1.02(0.08%)	1.897275531	-0.279485964 Hartree
80	RY*(1)C1 s(5.25%)p16.88(88.67%)d1.16(6.08%)	0.007215279	0.976885591 Hartree
81	RY*(2)C1 s(2.44%)p29.47(71.86%)d10.54(25.70%)	0.005218048	1.166031014 Hartree
82	RY*(3)C1 s(42.44%)p0.80(33.95%)d0.56(23.60%)	0.003805324	1.447355274 Hartree
83	RY*(4)C1 s(17.40%)p1.71(29.68%)d3.04(52.92%)	0.002526632	1.580925588 Hartree
84	RY*(5)C1 s(0.13%)p99.99(23.38%)d99.99(76.49%)	0.001647596	1.822421786 Hartree
85	RY*(6)C1 s(2.11%)p1.76(3.73%)d44.59(94.16%)	0.001429119	2.227196070 Hartree
86	RY*(7)C1 s(7.79%)p5.81(45.23%)d6.03(46.98%)	0.000782697	1.460003674 Hartree
87	RY*(8)C1 s(23.30%)p0.05(1.12%)d3.24(75.59%)	0.000415792	2.132380700 Hartree
88	RY*(9)C1 s(11.21%)p0.14(1.62%)d7.78(87.17%)	0.000167903	2.420880535 Hartree
89	RY*(10)C1 s(87.81%)p0.02(1.55%)d0.12(10.64%)	0.000035762	4.035574313 Hartree
90	RY*(1)C2 s(0.93%)p99.99(93.97%)d5.47(5.10%)	0.005813454	1.297995057 Hartree
91	RY*(2)C2 s(0.89%)p99.99(95.05%)d4.59(4.07%)	0.004245644	1.118583448 Hartree
92	RY*(3)C2 s(3.29%)p29.27(96.16%)d0.17(0.56%)	0.002378407	0.772113897 Hartree
93	RY*(4)C2 s(94.00%)p0.05(4.73%)d0.01(1.27%)	0.000866107	1.092089030 Hartree
94	RY*(5)C2 s(0.02%)p3.33(0.05%)d99.99(99.93%)	0.000634454	1.958027647 Hartree
95	RY*(6)C2 s(0.46%)p2.36(1.08%)d99.99(98.46%)	0.000224594	2.101515381 Hartree
96	RY*(7)C2 s(3.24%)p0.94(3.05%)d28.89(93.71%)	0.000154266	2.371206086 Hartree
97	RY*(8)C2 s(14.48%)p0.33(4.77%)d5.57(80.74%)	0.000113630	2.639354518 Hartree
98	RY*(9)C2 s(31.33%)p0.03(1.06%)d2.16(67.62%)	0.000066604	3.018488479 Hartree
99	RY*(10)C2 s(51.39%)p0.00(0.21%)d0.94(48.40%)	0.000028520	3.257672499 Hartree
100	RY*(1)C3 s(0.27%)p99.99(93.34%)d24.08(6.39%)	0.005099471	1.291993613 Hartree
101	RY*(2)C3 s(0.06%)p99.99(97.99%)d30.19(1.94%)	0.002749421	0.770264455 Hartree
102	RY*(3)C3 s(0.05%)p99.99(8.64%)d99.99(91.31%)	0.000845657	1.846497179 Hartree
103	RY*(4)C3 s(3.48%)p23.57(82.06%)d4.15(14.46%)	0.000490556	0.815427923 Hartree
104	RY*(5)C3 s(92.34%)p0.03(2.71%)d0.05(4.95%)	0.000325729	1.207901913 Hartree
105	RY*(6)C3 s(2.82%)p0.63(1.79%)d33.80(95.39%)	0.000079733	2.358732668 Hartree
106	RY*(7)C3 s(60.22%)p0.02(1.31%)d0.64(38.47%)	0.000050465	3.292376344 Hartree
107	RY*(8)C3 s(12.95%)p0.43(5.53%)d6.30(81.53%)	0.000026545	2.598407490 Hartree
108	RY*(9)C3 s(27.59%)p0.01(0.23%)d2.62(72.19%)	0.000012924	2.783623971 Hartree
109	RY*(10)C3 s(0.26%)p24.84(6.53%)d99.99(93.20%)	0.000016014	1.771504835 Hartree
110	RY*(1)C4 s(0.07%)p99.99(92.77%)d98.54(7.16%)	0.003707265	1.275759034 Hartree
111	RY*(2)C4 s(0.07%)p99.99(98.51%)d21.03(1.42%)	0.002735957	0.846969178 Hartree
112	RY*(3)C4 s(0.04%)p99.99(80.00%)d99.99(19.96%)	0.000820225	0.886338436 Hartree
113	RY*(4)C4 s(0.05%)p99.99(16.57%)d99.99(83.38%)	0.000483391	1.725939462 Hartree
114	RY*(5)C4 s(95.07%)p0.00(0.07%)d0.05(4.86%)	0.000377575	1.177725430 Hartree
115	RY*(6)C4 s(4.49%)p0.32(1.42%)d20.97(94.09%)	0.000077726	2.375389381 Hartree
116	RY*(7)C4 s(1.72%)p4.15(7.13%)d53.01(91.15%)	0.000041384	2.215485203 Hartree
117	RY*(8)C4 s(74.34%)p0.00(0.12%)d0.34(25.53%)	0.000039702	3.768345839 Hartree
118	RY*(9)C4 s(0.02%)p99.99(3.47%)d99.99(96.51%)	0.000027518	1.789728777 Hartree
119	RY*(10)C4 s(24.18%)p0.00(0.05%)d3.13(75.77%)	0.000012776	2.748904342 Hartree
120	RY*(1)C5 s(1.10%)p88.51(97.05%)d1.69(1.86%)	0.007198038	0.964762293 Hartree
121	RY*(2)C5 s(0.03%)p99.99(85.72%)d99.99(14.25%)	0.004465308	1.230232700 Hartree
122	RY*(3)C5 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.002246218	1.963663559 Hartree
123	RY*(4)C5 s(55.05%)p0.02(0.89%)d0.80(44.06%)	0.001628998	1.841213751 Hartree
124	RY*(5)C5 s(0.00%)p1.00(1.40%)d70.65(98.60%)	0.000763165	1.900236317 Hartree
125	RY*(6)C5 s(0.00%)p1.00(98.30%)d0.02(1.70%)	0.000430629	0.678495883 Hartree
126	RY*(7)C5 s(21.18%)p0.53(11.25%)d3.19(67.57%)	0.000267264	1.986503899 Hartree
127	RY*(8)C5 s(26.20%)p0.17(4.46%)d2.65(69.33%)	0.000159976	2.013770869 Hartree
128	RY*(9)C5 s(76.23%)p0.01(0.46%)d0.31(23.31%)	0.000080100	3.773201952 Hartree
129	RY*(10)C5 s(20.39%)p0.01(0.27%)d3.89(79.34%)	0.000013377	2.522809074 Hartree
130	RY*(1)C6 s(0.27%)p99.99(94.72%)d18.56(5.01%)	0.004730958	1.233892240 Hartree
131	RY*(2)C6 s(0.02%)p99.99(97.56%)d99.99(2.42%)	0.003242615	0.806722485 Hartree
132	RY*(3)C6 s(0.00%)p1.00(71.76%)d0.39(28.24%)	0.000641303	0.996430993 Hartree
133	RY*(4)C6 s(0.03%)p99.99(25.19%)d99.99(74.79%)	0.000478416	1.618200517 Hartree
134	RY*(5)C6 s(98.18%)p0.00(0.13%)d0.02(1.69%)	0.000453607	1.156480366 Hartree
135	RY*(6)C6 s(0.66%)p3.97(2.61%)d99.99(96.74%)	0.000103128	2.367290838 Hartree
136	RY*(7)C6 s(76.34%)p0.00(0.07%)d0.31(23.59%)	0.000037134	3.788510248 Hartree
137	RY*(8)C6 s(0.31%)p10.05(3.16%)d99.99(96.53%)	0.000032209	1.810751743 Hartree
138	RY*(9)C6 s(22.77%)p0.02(0.39%)d3.38(76.84%)	0.000016854	2.764633687 Hartree
139	RY*(10)C6 s(1.45%)p3.15(4.57%)d64.80(93.98%)	0.000022277	2.192555428 Hartree
140	RY*(1)C7 s(0.15%)p99.99(94.79%)d33.17(5.06%)	0.005495916	1.233491926 Hartree
141	RY*(2)C7 s(0.76%)p99.99(96.80%)d3.23(2.45%)	0.003563979	0.828777308 Hartree
142	RY*(3)C7 s(0.32%)p68.06(21.62%)d99.99(78.06%)	0.000789852	1.675951895 Hartree
143	RY*(4)C7 s(0.00%)p1.00(71.02%)d0.41(28.98%)	0.000474648	0.992436151 Hartree
144	RY*(5)C7 s(98.11%)p0.01(1.11%)d0.01(0.78%)	0.000300433	1.118737444 Hartree
145	RY*(6)C7 s(5.88%)p0.17(1.02%)d15.84(93.10%)	0.000097025	2.480186362 Hartree
146	RY*(7)C7 s(0.06%)p99.99(6.21%)d99.99(93.73%)	0.000045092	2.281551197 Hartree
147	RY*(8)C7 s(61.53%)p0.00(0.29%)d0.62(38.18%)	0.000042599	3.542284962 Hartree
148	RY*(9)C7 s(33.08%)p0.01(0.25%)d2.01(66.66%)	0.000017314	2.894780217 Hartree
149	RY*(10)C7 s(0.16%)p43.90(7.02%)d99.99(92.82%)	0.000021380	1.773944420 Hartree
150	RY*(1)H8 s(100.00%)	0.001729175	0.588180358 Hartree
151	RY*(1)H9 s(100.00%)	0.001233943	0.583201542 Hartree
152	RY*(1)O10 s(20.05%)p3.53(70.77%)d0.46(9.18%)	0.002789767	1.153301805 Hartree
153	RY*(2)O10 s(0.00%)p1.00(97.29%)d0.03(2.70%)	0.002349477	1.058327851 Hartree
154	RY*(3)O10 s(10.12%)p7.37(74.59%)d1.51(15.28%)	0.000586609	1.757725968 Hartree
155	RY*(4)O10 s(0.01%)p1.98(0.02%)d99.99(99.96%)	0.000249175	2.002535983 Hartree
156	RY*(5)O10 s(65.94%)p0.29(18.93%)d0.23(15.13%)	0.000162116	2.073434023 Hartree
157	RY*(6)O10 s(37.91%)p0.55(20.85%)d1.09(41.24%)	0.000082563	2.850572149 Hartree
158	RY*(7)O10 s(56.48%)p0.12(6.95%)d0.65(36.57%)	0.000039719	3.159902534 Hartree
159	RY*(8)O10 s(0.38%)p7.00(2.68%)d99.99(96.93%)	0.000011954	1.902603601 Hartree
160	RY*(9)O10 s(0.64%)p7.54(4.79%)d99.99(94.57%)	0.000011035	2.366675966 Hartree
161	RY*(10)O10 s(8.48%)p0.40(3.37%)d10.39(88.15%)	0.000009604	2.237410340 Hartree
162	RY*(1)C11 s(20.29%)p2.48(50.24%)d1.45(29.47%)	0.002328237	1.154641915 Hartree
163	RY*(2)C11 s(0.76%)p99.99(95.33%)d5.11(3.91%)	0.001614092	0.757435454 Hartree
164	RY*(3)C11 s(0.00%)p1.00(0.14%)d99.99(99.86%)	0.001503704	1.987715396 Hartree
165	RY*(4)C11 s(9.22%)p2.55(23.48%)d7.30(67.30%)	0.000390411	1.678282604 Hartree
166	RY*(5)C11 s(0.00%)p1.00(95.56%)d0.05(4.44%)	0.000255789	0.610139184 Hartree
167	RY*(6)C11 s(14.57%)p0.27(3.94%)d5.60(81.50%)	0.000030848	1.991409861 Hartree
168	RY*(7)C11 s(96.84%)p0.01(1.06%)d0.02(2.10%)	0.000001808	4.066657570 Hartree
169	RY*(8)C11 s(57.26%)p0.46(26.25%)d0.29(16.50%)	0.000002216	1.144172900 Hartree
170	RY*(9)C11 s(0.85%)p0.24(0.21%)d99.99(98.95%)	0.000004205	2.098901701 Hartree
171	RY*(10)C11 s(0.15%)p29.29(4.35%)d99.99(95.51%)	0.000001557	1.921751842 Hartree
172	RY*(1)H12 s(100.00%)	0.001881529	0.647350109 Hartree
173	RY*(1)H13 s(100.00%)	0.001870028	0.647510701 Hartree
174	RY*(1)H14 s(100.00%)	0.000534033	0.595791944 Hartree
175	RY*(1)H15 s(100.00%)	0.000885983	0.627454179 Hartree
176	RY*(1)H16 s(100.00%)	0.001176824	0.581219668 Hartree
177	RY*(1)O17 s(0.08%)p99.99(96.75%)d39.69(3.17%)	0.002947069	1.140704859 Hartree
178	RY*(2)O17 s(33.74%)p1.63(55.04%)d0.33(11.21%)	0.001758341	1.188623758 Hartree
179	RY*(3)O17 s(63.86%)p0.51(32.80%)d0.05(3.34%)	0.001228921	1.653679129 Hartree
180	RY*(4)O17 s(0.65%)p99.99(78.66%)d31.78(20.69%)	0.000381587	1.703213741 Hartree
181	RY*(5)O17 s(0.71%)p1.52(1.08%)d99.99(98.20%)	0.000160536	2.183368933 Hartree
182	RY*(6)O17 s(2.88%)p4.32(12.43%)d29.45(84.69%)	0.000086266	2.285596642 Hartree
183	RY*(7)O17 s(7.75%)p1.63(12.62%)d10.28(79.63%)	0.000043831	2.205017796 Hartree
184	RY*(8)O17 s(87.84%)p0.01(0.98%)d0.13(11.18%)	0.000008441	3.775905598 Hartree
185	RY*(9)O17 s(0.92%)p0.28(0.26%)d99.99(98.83%)	0.000006570	2.068258261 Hartree
186	RY*(10)O17 s(1.58%)p6.10(9.64%)d56.18(88.78%)	0.000012753	2.047862973 Hartree
187	RY*(1)C18 s(19.80%)p2.74(54.23%)d1.31(25.98%)	0.002361511	1.073847236 Hartree
188	RY*(2)C18 s(0.07%)p99.99(12.85%)d99.99(87.08%)	0.001716484	1.839753311 Hartree
189	RY*(3)C18 s(0.68%)p99.99(70.06%)d43.08(29.26%)	0.001515325	1.100309308 Hartree
190	RY*(4)C18 s(11.93%)p3.77(44.99%)d3.61(43.09%)	0.000446323	1.329008195 Hartree
191	RY*(5)C18 s(5.97%)p12.55(74.91%)d3.20(19.12%)	0.000190824	0.885015351 Hartree
192	RY*(6)C18 s(39.30%)p0.70(27.57%)d0.84(33.13%)	0.000086002	1.338501509 Hartree
193	RY*(7)C18 s(1.22%)p0.44(0.54%)d80.36(98.24%)	0.000002387	2.010256469 Hartree
194	RY*(8)C18 s(98.09%)p0.01(1.13%)d0.01(0.78%)	0.000002029	4.155249786 Hartree
195	RY*(9)C18 s(13.94%)p0.59(8.23%)d5.58(77.83%)	0.000007184	1.882648885 Hartree
196	RY*(10)C18 s(8.92%)p0.68(6.06%)d9.53(85.02%)	0.000002950	1.891231992 Hartree
197	RY*(1)H19 s(100.00%)	0.002078589	0.652796152 Hartree
198	RY*(1)H20 s(100.00%)	0.002008837	0.674462834 Hartree
199	RY*(1)H21 s(100.00%)	0.000741527	0.611671897 Hartree
200	RY*(1)O22 s(27.07%)p2.56(69.27%)d0.14(3.66%)	0.002954313	1.186297469 Hartree
201	RY*(2)O22 s(18.59%)p3.90(72.50%)d0.48(8.90%)	0.002535406	1.183700327 Hartree
202	RY*(3)O22 s(26.75%)p2.03(54.19%)d0.71(19.06%)	0.000668991	1.786520831 Hartree
203	RY*(4)O22 s(28.30%)p2.36(66.75%)d0.17(4.95%)	0.000462236	1.640502381 Hartree
204	RY*(5)O22 s(0.09%)p6.42(0.59%)d99.99(99.32%)	0.000121873	2.153812308 Hartree
205	RY*(6)O22 s(2.28%)p4.57(10.41%)d38.35(87.32%)	0.000068211	2.328888411 Hartree
206	RY*(7)O22 s(11.98%)p1.40(16.72%)d5.95(71.30%)	0.000038628	2.244369574 Hartree
207	RY*(8)O22 s(2.41%)p1.09(2.63%)d39.35(94.96%)	0.000017734	2.025168544 Hartree
208	RY*(9)O22 s(4.08%)p1.46(5.95%)d22.03(89.96%)	0.000014295	2.097289506 Hartree
209	RY*(10)O22 s(78.46%)p0.02(1.27%)d0.26(20.27%)	0.000009690	3.668677670 Hartree
210	RY*(1)C23 s(18.23%)p2.89(52.67%)d1.60(29.09%)	0.002680499	1.173635678 Hartree
211	RY*(2)C23 s(1.61%)p47.41(76.49%)d13.58(21.90%)	0.001606074	0.939819075 Hartree
212	RY*(3)C23 s(0.22%)p97.10(21.07%)d99.99(78.71%)	0.001581146	1.738294175 Hartree
213	RY*(4)C23 s(0.86%)p48.44(41.67%)d66.80(57.47%)	0.000400636	1.484815305 Hartree
214	RY*(5)C23 s(8.28%)p9.10(75.32%)d1.98(16.40%)	0.000227910	0.862836831 Hartree
215	RY*(6)C23 s(49.79%)p0.25(12.33%)d0.76(37.89%)	0.000070600	1.490854964 Hartree
216	RY*(7)C23 s(96.93%)p0.02(1.51%)d0.02(1.56%)	0.000004140	4.116356824 Hartree
217	RY*(8)C23 s(0.22%)p8.54(1.92%)d99.99(97.86%)	0.000002078	1.989350567 Hartree
218	RY*(9)C23 s(23.68%)p0.68(16.13%)d2.54(60.19%)	0.000004925	1.672332417 Hartree
219	RY*(10)C23 s(0.10%)p13.91(1.45%)d99.99(98.45%)	0.000009887	2.068271766 Hartree
220	RY*(1)H24 s(100.00%)	0.000642282	0.614117651 Hartree
221	RY*(1)H25 s(100.00%)	0.001906965	0.657886003 Hartree
222	RY*(1)H26 s(100.00%)	0.002052618	0.657004624 Hartree
223	RY*(1)H27 s(100.00%)	0.003328990	0.685180040 Hartree

Natural Bond Orbitals

Display Range		- / 223
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	263, 264	1.975144973	-0.623381687 Hartree
2	BD(1)C1-O17	265, 266	1.989207038	-0.798201650 Hartree
3	BD(1)C1-O22	267, 268	1.987662539	-0.829284084 Hartree
4	BD(1)C1-H27	269, 270	1.986043145	-0.514083611 Hartree
5	BD(1)C2-C3	271, 272	1.975605082	-0.685588117 Hartree
6	BD(2)C2-C3	273, 274	1.689211287	-0.236593345 Hartree
7	BD(1)C2-C7	275, 276	1.973635224	-0.671188819 Hartree
8	BD(1)C3-C4	277, 278	1.974702710	-0.680689441 Hartree
9	BD(1)C3-H16	279, 280	1.981257723	-0.513337744 Hartree
10	BD(1)C4-C5	281, 282	1.980610786	-0.698680638 Hartree
11	BD(2)C4-C5	283, 284	1.671249652	-0.248082675 Hartree
12	BD(1)C4-H15	285, 286	1.979155485	-0.520836703 Hartree
13	BD(1)C5-C6	287, 288	1.974869983	-0.684120281 Hartree
14	BD(1)C5-O10	289, 290	1.991688816	-0.887547447 Hartree
15	BD(1)C6-C7	291, 292	1.976821561	-0.685038644 Hartree
16	BD(2)C6-C7	293, 294	1.705823954	-0.237655936 Hartree
17	BD(1)C6-H9	295, 296	1.979598767	-0.508117419 Hartree
18	BD(1)C7-H8	297, 298	1.980583435	-0.503733161 Hartree
19	BD(1)O10-C11	299, 300	1.993214865	-0.814568604 Hartree
20	BD(1)C11-H12	301, 302	1.995829359	-0.528033296 Hartree
21	BD(1)C11-H13	303, 304	1.995839217	-0.527863323 Hartree
22	BD(1)C11-H14	305, 306	1.990985770	-0.525161452 Hartree
23	BD(1)O17-C18	307, 308	1.989232581	-0.790843374 Hartree
24	BD(1)C18-H19	309, 310	1.996662526	-0.511699580 Hartree
25	BD(1)C18-H20	311, 312	1.997295589	-0.510256337 Hartree
26	BD(1)C18-H21	313, 314	1.991467369	-0.510539799 Hartree
27	BD(1)O22-C23	315, 316	1.990410964	-0.780175789 Hartree
28	BD(1)C23-H24	317, 318	1.991553336	-0.507177365 Hartree
29	BD(1)C23-H25	319, 320	1.996508514	-0.508576668 Hartree
30	BD(1)C23-H26	321, 322	1.997439447	-0.506291565 Hartree
31	CR(1)C1	323	1.999106167	-10.163140785 Hartree
32	CR(1)C2	324	1.998960426	-10.029890831 Hartree
33	CR(1)C3	325	1.999038016	-10.039827951 Hartree
34	CR(1)C4	326	1.999020111	-10.038950260 Hartree
35	CR(1)C5	327	1.998795665	-10.109363678 Hartree
36	CR(1)C6	328	1.999034174	-10.033627432 Hartree
37	CR(1)C7	329	1.999035774	-10.034310607 Hartree
38	CR(1)O10	330	1.999742701	-18.968362356 Hartree
39	CR(1)C11	331	1.999429788	-10.131314266 Hartree
40	CR(1)O17	332	1.999779825	-18.941071223 Hartree
41	CR(1)C18	333	1.999447004	-10.114739312 Hartree
42	CR(1)O22	334	1.999768618	-18.940100773 Hartree
43	CR(1)C23	335	1.999436166	-10.110359174 Hartree
44	LP(1)O10	336	1.963632402	-0.538756113 Hartree
45	LP(2)O10	337	1.839784760	-0.302256396 Hartree
46	LP(1)O17	338	1.954791648	-0.550429227 Hartree
47	LP(2)O17	339	1.917463824	-0.284386557 Hartree
48	LP(1)O22	340	1.964060652	-0.544086023 Hartree
49	LP(2)O22	341	1.897275531	-0.279485964 Hartree
50	RY*(1)C1	342	0.007215279	0.976885591 Hartree
51	RY*(2)C1	343	0.005218048	1.166031014 Hartree
52	RY*(3)C1	344	0.003805324	1.447355274 Hartree
53	RY*(4)C1	345	0.002526632	1.580925588 Hartree
54	RY*(5)C1	346	0.001647596	1.822421786 Hartree
55	RY*(6)C1	347	0.001429119	2.227196070 Hartree
56	RY*(7)C1	348	0.000782697	1.460003674 Hartree
57	RY*(8)C1	349	0.000415792	2.132380700 Hartree
58	RY*(9)C1	350	0.000167903	2.420880535 Hartree
59	RY*(10)C1	351	0.000035762	4.035574313 Hartree
60	RY*(1)C2	352	0.005813454	1.297995057 Hartree
61	RY*(2)C2	353	0.004245644	1.118583448 Hartree
62	RY*(3)C2	354	0.002378407	0.772113897 Hartree
63	RY*(4)C2	355	0.000866107	1.092089030 Hartree
64	RY*(5)C2	356	0.000634454	1.958027647 Hartree
65	RY*(6)C2	357	0.000224594	2.101515381 Hartree
66	RY*(7)C2	358	0.000154266	2.371206086 Hartree
67	RY*(8)C2	359	0.000113630	2.639354518 Hartree
68	RY*(9)C2	360	0.000066604	3.018488479 Hartree
69	RY*(10)C2	361	0.000028520	3.257672499 Hartree
70	RY*(1)C3	362	0.005099471	1.291993613 Hartree
71	RY*(2)C3	363	0.002749421	0.770264455 Hartree
72	RY*(3)C3	364	0.000845657	1.846497179 Hartree
73	RY*(4)C3	365	0.000490556	0.815427923 Hartree
74	RY*(5)C3	366	0.000325729	1.207901913 Hartree
75	RY*(6)C3	367	0.000079733	2.358732668 Hartree
76	RY*(7)C3	368	0.000050465	3.292376344 Hartree
77	RY*(8)C3	369	0.000026545	2.598407490 Hartree
78	RY*(9)C3	370	0.000012924	2.783623971 Hartree
79	RY*(10)C3	371	0.000016014	1.771504835 Hartree
80	RY*(1)C4	372	0.003707265	1.275759034 Hartree
81	RY*(2)C4	373	0.002735957	0.846969178 Hartree
82	RY*(3)C4	374	0.000820225	0.886338436 Hartree
83	RY*(4)C4	375	0.000483391	1.725939462 Hartree
84	RY*(5)C4	376	0.000377575	1.177725430 Hartree
85	RY*(6)C4	377	0.000077726	2.375389381 Hartree
86	RY*(7)C4	378	0.000041384	2.215485203 Hartree
87	RY*(8)C4	379	0.000039702	3.768345839 Hartree
88	RY*(9)C4	380	0.000027518	1.789728777 Hartree
89	RY*(10)C4	381	0.000012776	2.748904342 Hartree
90	RY*(1)C5	382	0.007198038	0.964762293 Hartree
91	RY*(2)C5	383	0.004465308	1.230232700 Hartree
92	RY*(3)C5	384	0.002246218	1.963663559 Hartree
93	RY*(4)C5	385	0.001628998	1.841213751 Hartree
94	RY*(5)C5	386	0.000763165	1.900236317 Hartree
95	RY*(6)C5	387	0.000430629	0.678495883 Hartree
96	RY*(7)C5	388	0.000267264	1.986503899 Hartree
97	RY*(8)C5	389	0.000159976	2.013770869 Hartree
98	RY*(9)C5	390	0.000080100	3.773201952 Hartree
99	RY*(10)C5	391	0.000013377	2.522809074 Hartree
100	RY*(1)C6	392	0.004730958	1.233892240 Hartree
101	RY*(2)C6	393	0.003242615	0.806722485 Hartree
102	RY*(3)C6	394	0.000641303	0.996430993 Hartree
103	RY*(4)C6	395	0.000478416	1.618200517 Hartree
104	RY*(5)C6	396	0.000453607	1.156480366 Hartree
105	RY*(6)C6	397	0.000103128	2.367290838 Hartree
106	RY*(7)C6	398	0.000037134	3.788510248 Hartree
107	RY*(8)C6	399	0.000032209	1.810751743 Hartree
108	RY*(9)C6	400	0.000016854	2.764633687 Hartree
109	RY*(10)C6	401	0.000022277	2.192555428 Hartree
110	RY*(1)C7	402	0.005495916	1.233491926 Hartree
111	RY*(2)C7	403	0.003563979	0.828777308 Hartree
112	RY*(3)C7	404	0.000789852	1.675951895 Hartree
113	RY*(4)C7	405	0.000474648	0.992436151 Hartree
114	RY*(5)C7	406	0.000300433	1.118737444 Hartree
115	RY*(6)C7	407	0.000097025	2.480186362 Hartree
116	RY*(7)C7	408	0.000045092	2.281551197 Hartree
117	RY*(8)C7	409	0.000042599	3.542284962 Hartree
118	RY*(9)C7	410	0.000017314	2.894780217 Hartree
119	RY*(10)C7	411	0.000021380	1.773944420 Hartree
120	RY*(1)H8	412	0.001729175	0.588180358 Hartree
121	RY*(1)H9	413	0.001233943	0.583201542 Hartree
122	RY*(1)O10	414	0.002789767	1.153301805 Hartree
123	RY*(2)O10	415	0.002349477	1.058327851 Hartree
124	RY*(3)O10	416	0.000586609	1.757725968 Hartree
125	RY*(4)O10	417	0.000249175	2.002535983 Hartree
126	RY*(5)O10	418	0.000162116	2.073434023 Hartree
127	RY*(6)O10	419	0.000082563	2.850572149 Hartree
128	RY*(7)O10	420	0.000039719	3.159902534 Hartree
129	RY*(8)O10	421	0.000011954	1.902603601 Hartree
130	RY*(9)O10	422	0.000011035	2.366675966 Hartree
131	RY*(10)O10	423	0.000009604	2.237410340 Hartree
132	RY*(1)C11	424	0.002328237	1.154641915 Hartree
133	RY*(2)C11	425	0.001614092	0.757435454 Hartree
134	RY*(3)C11	426	0.001503704	1.987715396 Hartree
135	RY*(4)C11	427	0.000390411	1.678282604 Hartree
136	RY*(5)C11	428	0.000255789	0.610139184 Hartree
137	RY*(6)C11	429	0.000030848	1.991409861 Hartree
138	RY*(7)C11	430	0.000001808	4.066657570 Hartree
139	RY*(8)C11	431	0.000002216	1.144172900 Hartree
140	RY*(9)C11	432	0.000004205	2.098901701 Hartree
141	RY*(10)C11	433	0.000001557	1.921751842 Hartree
142	RY*(1)H12	434	0.001881529	0.647350109 Hartree
143	RY*(1)H13	435	0.001870028	0.647510701 Hartree
144	RY*(1)H14	436	0.000534033	0.595791944 Hartree
145	RY*(1)H15	437	0.000885983	0.627454179 Hartree
146	RY*(1)H16	438	0.001176824	0.581219668 Hartree
147	RY*(1)O17	439	0.002947069	1.140704859 Hartree
148	RY*(2)O17	440	0.001758341	1.188623758 Hartree
149	RY*(3)O17	441	0.001228921	1.653679129 Hartree
150	RY*(4)O17	442	0.000381587	1.703213741 Hartree
151	RY*(5)O17	443	0.000160536	2.183368933 Hartree
152	RY*(6)O17	444	0.000086266	2.285596642 Hartree
153	RY*(7)O17	445	0.000043831	2.205017796 Hartree
154	RY*(8)O17	446	0.000008441	3.775905598 Hartree
155	RY*(9)O17	447	0.000006570	2.068258261 Hartree
156	RY*(10)O17	448	0.000012753	2.047862973 Hartree
157	RY*(1)C18	449	0.002361511	1.073847236 Hartree
158	RY*(2)C18	450	0.001716484	1.839753311 Hartree
159	RY*(3)C18	451	0.001515325	1.100309308 Hartree
160	RY*(4)C18	452	0.000446323	1.329008195 Hartree
161	RY*(5)C18	453	0.000190824	0.885015351 Hartree
162	RY*(6)C18	454	0.000086002	1.338501509 Hartree
163	RY*(7)C18	455	0.000002387	2.010256469 Hartree
164	RY*(8)C18	456	0.000002029	4.155249786 Hartree
165	RY*(9)C18	457	0.000007184	1.882648885 Hartree
166	RY*(10)C18	458	0.000002950	1.891231992 Hartree
167	RY*(1)H19	459	0.002078589	0.652796152 Hartree
168	RY*(1)H20	460	0.002008837	0.674462834 Hartree
169	RY*(1)H21	461	0.000741527	0.611671897 Hartree
170	RY*(1)O22	462	0.002954313	1.186297469 Hartree
171	RY*(2)O22	463	0.002535406	1.183700327 Hartree
172	RY*(3)O22	464	0.000668991	1.786520831 Hartree
173	RY*(4)O22	465	0.000462236	1.640502381 Hartree
174	RY*(5)O22	466	0.000121873	2.153812308 Hartree
175	RY*(6)O22	467	0.000068211	2.328888411 Hartree
176	RY*(7)O22	468	0.000038628	2.244369574 Hartree
177	RY*(8)O22	469	0.000017734	2.025168544 Hartree
178	RY*(9)O22	470	0.000014295	2.097289506 Hartree
179	RY*(10)O22	471	0.000009690	3.668677670 Hartree
180	RY*(1)C23	472	0.002680499	1.173635678 Hartree
181	RY*(2)C23	473	0.001606074	0.939819075 Hartree
182	RY*(3)C23	474	0.001581146	1.738294175 Hartree
183	RY*(4)C23	475	0.000400636	1.484815305 Hartree
184	RY*(5)C23	476	0.000227910	0.862836831 Hartree
185	RY*(6)C23	477	0.000070600	1.490854964 Hartree
186	RY*(7)C23	478	0.000004140	4.116356824 Hartree
187	RY*(8)C23	479	0.000002078	1.989350567 Hartree
188	RY*(9)C23	480	0.000004925	1.672332417 Hartree
189	RY*(10)C23	481	0.000009887	2.068271766 Hartree
190	RY*(1)H24	482	0.000642282	0.614117651 Hartree
191	RY*(1)H25	483	0.001906965	0.657886003 Hartree
192	RY*(1)H26	484	0.002052618	0.657004624 Hartree
193	RY*(1)H27	485	0.003328990	0.685180040 Hartree
194	BD*(1)C1-C2		0.042761290	0.431248352 Hartree
195	BD*(1)C1-O17		0.070018564	0.305445640 Hartree
196	BD*(1)C1-O22		0.047632302	0.338742326 Hartree
197	BD*(1)C1-H27		0.048768849	0.421743907 Hartree
198	BD*(1)C2-C3		0.021211435	0.601975429 Hartree
199	BD*(2)C2-C3		0.347195732	0.051411147 Hartree
200	BD*(1)C2-C7		0.023648132	0.584817205 Hartree
201	BD*(1)C3-C4		0.013554295	0.587752684 Hartree
202	BD*(1)C3-H16		0.013793962	0.471781472 Hartree
203	BD*(1)C4-C5		0.028179162	0.570383296 Hartree
204	BD*(2)C4-C5		0.387030918	0.036239212 Hartree
205	BD*(1)C4-H15		0.012555610	0.474543677 Hartree
206	BD*(1)C5-C6		0.022707561	0.566992578 Hartree
207	BD*(1)C5-O10		0.029327280	0.378531355 Hartree
208	BD*(1)C6-C7		0.012245074	0.610122301 Hartree
209	BD*(2)C6-C7		0.294139501	0.050981178 Hartree
210	BD*(1)C6-H9		0.012026250	0.484322079 Hartree
211	BD*(1)C7-H8		0.012915343	0.493707822 Hartree
212	BD*(1)O10-C11		0.008157220	0.294954515 Hartree
213	BD*(1)C11-H12		0.020231017	0.428958166 Hartree
214	BD*(1)C11-H13		0.020107505	0.429707629 Hartree
215	BD*(1)C11-H14		0.007777057	0.456444822 Hartree
216	BD*(1)O17-C18		0.008493722	0.317446355 Hartree
217	BD*(1)C18-H19		0.023197266	0.433213376 Hartree
218	BD*(1)C18-H20		0.022974297	0.448111432 Hartree
219	BD*(1)C18-H21		0.008655627	0.465092661 Hartree
220	BD*(1)O22-C23		0.010354959	0.311247914 Hartree
221	BD*(1)C23-H24		0.008104117	0.468501338 Hartree
222	BD*(1)C23-H25		0.021200665	0.436986040 Hartree
223	BD*(1)C23-H26		0.019529828	0.462743911 Hartree

Quote

WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810