WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₁₀H₁₆O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-465.889696415 Hartree
Dipole Moment	3.4824 Debye
Server	batch (526832)
CPU time	1022.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.3955779	0.11326428699
b	0.3468110	0.01156836974
c	0.3242215	0.01081486513

Molecular Orbitals

Display Range		- / 197
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.13421 Hartree
2	-	2	-10.26570 Hartree
3	-	2	-10.22219 Hartree
4	-	2	-10.19712 Hartree
5	-	2	-10.19558 Hartree
6	-	2	-10.19477 Hartree
7	-	2	-10.18814 Hartree
8	-	2	-10.18414 Hartree
9	-	2	-10.18189 Hartree
10	-	2	-10.18109 Hartree
11	-	2	-10.18100 Hartree
12	-	2	-1.02724 Hartree
13	-	2	-0.83394 Hartree
14	-	2	-0.81067 Hartree
15	-	2	-0.75895 Hartree
16	-	2	-0.71378 Hartree
17	-	2	-0.69434 Hartree
18	-	2	-0.68526 Hartree
19	-	2	-0.63047 Hartree
20	-	2	-0.59315 Hartree
21	-	2	-0.52621 Hartree
22	-	2	-0.50798 Hartree
23	-	2	-0.48742 Hartree
24	-	2	-0.47476 Hartree
25	-	2	-0.45057 Hartree
26	-	2	-0.44153 Hartree
27	-	2	-0.43398 Hartree
28	-	2	-0.42204 Hartree
29	-	2	-0.41790 Hartree
30	-	2	-0.41147 Hartree
31	-	2	-0.38724 Hartree
32	-	2	-0.38311 Hartree
33	-	2	-0.37843 Hartree
34	-	2	-0.37373 Hartree
35	-	2	-0.37259 Hartree
36	-	2	-0.36939 Hartree
37	-	2	-0.35323 Hartree
38	-	2	-0.34592 Hartree
39	-	2	-0.32785 Hartree
40	-	2	-0.26012 Hartree
41	-	2	-0.24274 Hartree
42	-	2	-0.23469 Hartree
43	-	0	-0.05567 Hartree
44	-	0	0.02478 Hartree
45	-	0	0.07794 Hartree
46	-	0	0.08306 Hartree
47	-	0	0.10008 Hartree
48	-	0	0.10333 Hartree
49	-	0	0.12263 Hartree
50	-	0	0.13392 Hartree
51	-	0	0.14117 Hartree
52	-	0	0.15157 Hartree
53	-	0	0.15491 Hartree
54	-	0	0.16203 Hartree
55	-	0	0.17117 Hartree
56	-	0	0.17527 Hartree
57	-	0	0.18185 Hartree
58	-	0	0.18355 Hartree
59	-	0	0.20016 Hartree
60	-	0	0.21322 Hartree
61	-	0	0.22139 Hartree
62	-	0	0.23294 Hartree
63	-	0	0.24268 Hartree
64	-	0	0.24552 Hartree
65	-	0	0.25678 Hartree
66	-	0	0.28318 Hartree
67	-	0	0.29817 Hartree
68	-	0	0.33496 Hartree
69	-	0	0.37406 Hartree
70	-	0	0.43093 Hartree
71	-	0	0.44679 Hartree
72	-	0	0.49426 Hartree
73	-	0	0.50483 Hartree
74	-	0	0.51310 Hartree
75	-	0	0.52179 Hartree
76	-	0	0.53223 Hartree
77	-	0	0.53882 Hartree
78	-	0	0.54708 Hartree
79	-	0	0.55606 Hartree
80	-	0	0.57224 Hartree
81	-	0	0.58416 Hartree
82	-	0	0.59882 Hartree
83	-	0	0.61399 Hartree
84	-	0	0.63058 Hartree
85	-	0	0.63473 Hartree
86	-	0	0.64392 Hartree
87	-	0	0.68190 Hartree
88	-	0	0.69902 Hartree
89	-	0	0.71053 Hartree
90	-	0	0.71368 Hartree
91	-	0	0.72489 Hartree
92	-	0	0.72804 Hartree
93	-	0	0.74104 Hartree
94	-	0	0.77358 Hartree
95	-	0	0.78340 Hartree
96	-	0	0.79960 Hartree
97	-	0	0.80888 Hartree
98	-	0	0.82552 Hartree
99	-	0	0.82807 Hartree
100	-	0	0.83876 Hartree
101	-	0	0.85862 Hartree
102	-	0	0.87028 Hartree
103	-	0	0.87621 Hartree
104	-	0	0.88314 Hartree
105	-	0	0.88967 Hartree
106	-	0	0.89352 Hartree
107	-	0	0.90132 Hartree
108	-	0	0.91205 Hartree
109	-	0	0.92679 Hartree
110	-	0	0.94581 Hartree
111	-	0	0.94952 Hartree
112	-	0	0.96385 Hartree
113	-	0	0.96988 Hartree
114	-	0	0.98454 Hartree
115	-	0	0.99731 Hartree
116	-	0	1.01245 Hartree
117	-	0	1.02493 Hartree
118	-	0	1.05617 Hartree
119	-	0	1.10744 Hartree
120	-	0	1.14522 Hartree
121	-	0	1.17206 Hartree
122	-	0	1.20504 Hartree
123	-	0	1.22078 Hartree
124	-	0	1.24743 Hartree
125	-	0	1.31066 Hartree
126	-	0	1.31829 Hartree
127	-	0	1.35263 Hartree
128	-	0	1.36759 Hartree
129	-	0	1.40376 Hartree
130	-	0	1.43257 Hartree
131	-	0	1.45339 Hartree
132	-	0	1.46826 Hartree
133	-	0	1.48302 Hartree
134	-	0	1.53411 Hartree
135	-	0	1.53779 Hartree
136	-	0	1.60132 Hartree
137	-	0	1.61975 Hartree
138	-	0	1.68266 Hartree
139	-	0	1.71919 Hartree
140	-	0	1.75440 Hartree
141	-	0	1.79947 Hartree
142	-	0	1.81023 Hartree
143	-	0	1.81795 Hartree
144	-	0	1.84227 Hartree
145	-	0	1.84581 Hartree
146	-	0	1.85718 Hartree
147	-	0	1.87727 Hartree
148	-	0	1.90369 Hartree
149	-	0	1.90566 Hartree
150	-	0	1.91571 Hartree
151	-	0	1.94322 Hartree
152	-	0	1.98548 Hartree
153	-	0	2.01437 Hartree
154	-	0	2.01786 Hartree
155	-	0	2.02950 Hartree
156	-	0	2.07052 Hartree
157	-	0	2.07979 Hartree
158	-	0	2.12057 Hartree
159	-	0	2.13468 Hartree
160	-	0	2.14668 Hartree
161	-	0	2.21490 Hartree
162	-	0	2.22075 Hartree
163	-	0	2.26311 Hartree
164	-	0	2.27385 Hartree
165	-	0	2.28760 Hartree
166	-	0	2.31410 Hartree
167	-	0	2.35047 Hartree
168	-	0	2.37193 Hartree
169	-	0	2.38762 Hartree
170	-	0	2.40684 Hartree
171	-	0	2.42101 Hartree
172	-	0	2.44553 Hartree
173	-	0	2.48163 Hartree
174	-	0	2.49421 Hartree
175	-	0	2.52854 Hartree
176	-	0	2.57307 Hartree
177	-	0	2.59448 Hartree
178	-	0	2.64837 Hartree
179	-	0	2.66452 Hartree
180	-	0	2.71343 Hartree
181	-	0	2.79906 Hartree
182	-	0	2.87708 Hartree
183	-	0	2.89043 Hartree
184	-	0	2.94119 Hartree
185	-	0	3.05617 Hartree
186	-	0	3.16345 Hartree
187	-	0	3.91542 Hartree
188	-	0	4.07812 Hartree
189	-	0	4.10641 Hartree
190	-	0	4.16163 Hartree
191	-	0	4.24697 Hartree
192	-	0	4.28095 Hartree
193	-	0	4.30572 Hartree
194	-	0	4.31701 Hartree
195	-	0	4.46954 Hartree
196	-	0	4.55099 Hartree
197	-	0	4.57107 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.69230
2	C	-0.00777
3	C	-0.70014
4	H	0.23431
5	H	0.24061
6	H	0.23992
7	C	-0.23223
8	C	-0.47195
9	C	-0.47529
10	C	0.10649
11	C	-0.72369
12	H	0.27725
13	H	0.25173
14	H	0.23867
15	C	-0.37273
16	C	0.36485
17	O	-0.54778
18	H	0.14406
19	H	0.22945
20	H	0.24908
21	H	0.23968
22	H	0.24532
23	H	0.23303
24	H	0.21913
25	H	0.23684
26	H	0.23650
27	H	0.23694

Natural Atomic Orbitals

Display Range		- / 197
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994496	-10.181855189 Hartree
2	C1 Val(2s)	1.104443568	-0.181678547 Hartree
3	C1 Ryd(3s)	0.000197313	1.277016649 Hartree
4	C1 Ryd(4s)	0.000025913	4.251953344 Hartree
5	C1 Val(2p)	1.136065235	-0.062690773 Hartree
6	C1 Ryd(3p)	0.001052105	0.568294794 Hartree
7	C1 Val(2p)	1.208390666	-0.076619638 Hartree
8	C1 Ryd(3p)	0.002324352	0.670787913 Hartree
9	C1 Val(2p)	1.235400736	-0.085206486 Hartree
10	C1 Ryd(3p)	0.000181204	0.635695801 Hartree
11	C1 Ryd(3d)	0.000575990	2.077437170 Hartree
12	C1 Ryd(3d)	0.001289004	2.110894711 Hartree
13	C1 Ryd(3d)	0.000354838	1.833692964 Hartree
14	C1 Ryd(3d)	0.001033544	2.175709069 Hartree
15	C1 Ryd(3d)	0.000967978	2.108091862 Hartree
16	C2 Cor(1s)	1.999996598	-10.195539507 Hartree
17	C2 Val(2s)	0.897474655	-0.070902350 Hartree
18	C2 Ryd(3s)	0.000381359	1.000119099 Hartree
19	C2 Ryd(4s)	0.000074257	4.321037235 Hartree
20	C2 Val(2p)	1.071047783	0.001462512 Hartree
21	C2 Ryd(3p)	0.002712375	0.865615062 Hartree
22	C2 Val(2p)	1.042411127	-0.003674980 Hartree
23	C2 Ryd(3p)	0.003521533	1.030880023 Hartree
24	C2 Val(2p)	0.984401243	-0.083538448 Hartree
25	C2 Ryd(3p)	0.002347988	0.693835275 Hartree
26	C2 Ryd(3d)	0.000819937	2.393369619 Hartree
27	C2 Ryd(3d)	0.000778027	2.005032562 Hartree
28	C2 Ryd(3d)	0.000407789	1.931771933 Hartree
29	C2 Ryd(3d)	0.000838291	2.372745962 Hartree
30	C2 Ryd(3d)	0.000555711	2.202073599 Hartree
31	C3 Cor(1s)	1.999994408	-10.184106557 Hartree
32	C3 Val(2s)	1.101452180	-0.181655818 Hartree
33	C3 Ryd(3s)	0.000206301	1.296213743 Hartree
34	C3 Ryd(4s)	0.000024707	4.258209902 Hartree
35	C3 Val(2p)	1.246698762	-0.086515007 Hartree
36	C3 Ryd(3p)	0.002218648	0.690771546 Hartree
37	C3 Val(2p)	1.102430526	-0.055107525 Hartree
38	C3 Ryd(3p)	0.000925181	0.548636799 Hartree
39	C3 Val(2p)	1.241768014	-0.089166427 Hartree
40	C3 Ryd(3p)	0.000238665	0.646536987 Hartree
41	C3 Ryd(3d)	0.000829761	2.108163112 Hartree
42	C3 Ryd(3d)	0.001152022	2.064029382 Hartree
43	C3 Ryd(3d)	0.000529390	1.881540151 Hartree
44	C3 Ryd(3d)	0.000751691	2.146654302 Hartree
45	C3 Ryd(3d)	0.000919656	2.095417544 Hartree
46	H4 Val(1s)	0.765015647	0.102886421 Hartree
47	H4 Ryd(2s)	0.000670150	0.724925404 Hartree
48	H5 Val(1s)	0.758185501	0.091360698 Hartree
49	H5 Ryd(2s)	0.001199820	0.667618399 Hartree
50	H6 Val(1s)	0.758916597	0.090560664 Hartree
51	H6 Ryd(2s)	0.001160293	0.667666368 Hartree
52	C7 Cor(1s)	1.999996097	-10.180977213 Hartree
53	C7 Val(2s)	0.955601966	-0.082592051 Hartree
54	C7 Ryd(3s)	0.001044327	1.117996099 Hartree
55	C7 Ryd(4s)	0.000061730	4.230260535 Hartree
56	C7 Val(2p)	1.048820766	0.013036880 Hartree
57	C7 Ryd(3p)	0.002384514	0.793097378 Hartree
58	C7 Val(2p)	1.175674538	-0.034794804 Hartree
59	C7 Ryd(3p)	0.004023950	1.036632455 Hartree
60	C7 Val(2p)	1.038375315	-0.091226746 Hartree
61	C7 Ryd(3p)	0.002646677	0.661010048 Hartree
62	C7 Ryd(3d)	0.000715556	2.311632640 Hartree
63	C7 Ryd(3d)	0.000697244	2.028932324 Hartree
64	C7 Ryd(3d)	0.000216431	1.830895657 Hartree
65	C7 Ryd(3d)	0.001212140	2.360932750 Hartree
66	C7 Ryd(3d)	0.000755941	2.184196951 Hartree
67	C8 Cor(1s)	1.999994081	-10.194731692 Hartree
68	C8 Val(2s)	1.039174580	-0.160499387 Hartree
69	C8 Ryd(3s)	0.000761447	1.407818707 Hartree
70	C8 Ryd(4s)	0.000032590	4.344671777 Hartree
71	C8 Val(2p)	1.059011640	-0.052140532 Hartree
72	C8 Ryd(3p)	0.002160312	0.730430239 Hartree
73	C8 Val(2p)	1.218745339	-0.081592623 Hartree
74	C8 Ryd(3p)	0.003753190	0.849463718 Hartree
75	C8 Val(2p)	1.143026349	-0.074430969 Hartree
76	C8 Ryd(3p)	0.001185297	0.680394969 Hartree
77	C8 Ryd(3d)	0.000411336	2.059167061 Hartree
78	C8 Ryd(3d)	0.000968619	2.151326789 Hartree
79	C8 Ryd(3d)	0.000558206	1.959377316 Hartree
80	C8 Ryd(3d)	0.001175050	2.239786769 Hartree
81	C8 Ryd(3d)	0.000993747	2.119173070 Hartree
82	C9 Cor(1s)	1.999994178	-10.197077920 Hartree
83	C9 Val(2s)	1.042546209	-0.167194207 Hartree
84	C9 Ryd(3s)	0.000676202	1.434113154 Hartree
85	C9 Ryd(4s)	0.000037046	4.310721788 Hartree
86	C9 Val(2p)	1.042173657	-0.055177946 Hartree
87	C9 Ryd(3p)	0.001629513	0.715039714 Hartree
88	C9 Val(2p)	1.227647505	-0.090680040 Hartree
89	C9 Ryd(3p)	0.004525976	0.877826232 Hartree
90	C9 Val(2p)	1.150867822	-0.080386023 Hartree
91	C9 Ryd(3p)	0.001063092	0.670967797 Hartree
92	C9 Ryd(3d)	0.000417551	2.050436711 Hartree
93	C9 Ryd(3d)	0.000761101	2.130492127 Hartree
94	C9 Ryd(3d)	0.000701822	1.970330154 Hartree
95	C9 Ryd(3d)	0.001256982	2.258980928 Hartree
96	C9 Ryd(3d)	0.000995543	2.105452349 Hartree
97	C10 Cor(1s)	1.999996264	-10.222153091 Hartree
98	C10 Val(2s)	0.909782889	-0.093393724 Hartree
99	C10 Ryd(3s)	0.000770740	1.050555619 Hartree
100	C10 Ryd(4s)	0.000060569	4.311263182 Hartree
101	C10 Val(2p)	1.049888764	-0.015977158 Hartree
102	C10 Ryd(3p)	0.003956576	0.940771577 Hartree
103	C10 Val(2p)	1.063669353	-0.016361374 Hartree
104	C10 Ryd(3p)	0.003470860	1.018953573 Hartree
105	C10 Val(2p)	0.856086731	-0.098643871 Hartree
106	C10 Ryd(3p)	0.002332242	0.706204742 Hartree
107	C10 Ryd(3d)	0.000938873	2.378685492 Hartree
108	C10 Ryd(3d)	0.000604582	1.971045791 Hartree
109	C10 Ryd(3d)	0.000614973	1.934310890 Hartree
110	C10 Ryd(3d)	0.000811134	2.375466688 Hartree
111	C10 Ryd(3d)	0.000521017	2.205663516 Hartree
112	C11 Cor(1s)	1.999994297	-10.181052909 Hartree
113	C11 Val(2s)	1.105863766	-0.182864565 Hartree
114	C11 Ryd(3s)	0.000241083	1.309416223 Hartree
115	C11 Ryd(4s)	0.000023014	4.265098999 Hartree
116	C11 Val(2p)	1.286513789	-0.088331870 Hartree
117	C11 Ryd(3p)	0.002645520	0.722447742 Hartree
118	C11 Val(2p)	1.085565049	-0.057240373 Hartree
119	C11 Ryd(3p)	0.001286547	0.543604988 Hartree
120	C11 Val(2p)	1.236892360	-0.089810898 Hartree
121	C11 Ryd(3p)	0.000465925	0.652798429 Hartree
122	C11 Ryd(3d)	0.000512640	2.041290575 Hartree
123	C11 Ryd(3d)	0.001000473	1.990763989 Hartree
124	C11 Ryd(3d)	0.000647354	1.962638084 Hartree
125	C11 Ryd(3d)	0.001108210	2.230855909 Hartree
126	C11 Ryd(3d)	0.000929969	2.105831866 Hartree
127	H12 Val(1s)	0.720672044	0.141557092 Hartree
128	H12 Ryd(2s)	0.002074458	0.739079548 Hartree
129	H13 Val(1s)	0.747474899	0.089603373 Hartree
130	H13 Ryd(2s)	0.000790568	0.703912031 Hartree
131	H14 Val(1s)	0.760271677	0.088354559 Hartree
132	H14 Ryd(2s)	0.001061030	0.677417537 Hartree
133	C15 Cor(1s)	1.999996440	-10.188114277 Hartree
134	C15 Val(2s)	0.995179480	-0.111447592 Hartree
135	C15 Ryd(3s)	0.000783419	1.043176976 Hartree
136	C15 Ryd(4s)	0.000100186	4.196396666 Hartree
137	C15 Val(2p)	1.085570968	-0.021421003 Hartree
138	C15 Ryd(3p)	0.002707274	0.816477640 Hartree
139	C15 Val(2p)	1.190658107	-0.046592849 Hartree
140	C15 Ryd(3p)	0.004404414	1.046125129 Hartree
141	C15 Val(2p)	1.089055565	-0.110437961 Hartree
142	C15 Ryd(3p)	0.001018401	0.634284832 Hartree
143	C15 Ryd(3d)	0.000797969	2.324908751 Hartree
144	C15 Ryd(3d)	0.000296246	1.969379370 Hartree
145	C15 Ryd(3d)	0.000316146	1.831841249 Hartree
146	C15 Ryd(3d)	0.001151375	2.361365873 Hartree
147	C15 Ryd(3d)	0.000695198	2.174075813 Hartree
148	C16 Cor(1s)	1.999996102	-10.265674773 Hartree
149	C16 Val(2s)	0.938773444	-0.139411524 Hartree
150	C16 Ryd(3s)	0.006245602	1.166057499 Hartree
151	C16 Ryd(4s)	0.000158746	3.741032233 Hartree
152	C16 Val(2p)	0.992451085	-0.002453990 Hartree
153	C16 Ryd(3p)	0.005265883	0.657517612 Hartree
154	C16 Val(2p)	0.915177258	0.010986877 Hartree
155	C16 Ryd(3p)	0.012836342	0.899588256 Hartree
156	C16 Val(2p)	0.755339686	-0.107845009 Hartree
157	C16 Ryd(3p)	0.001016886	0.569893709 Hartree
158	C16 Ryd(3d)	0.002498549	2.401253172 Hartree
159	C16 Ryd(3d)	0.000774455	1.934448349 Hartree
160	C16 Ryd(3d)	0.001273949	2.002200832 Hartree
161	C16 Ryd(3d)	0.002708614	2.352031488 Hartree
162	C16 Ryd(3d)	0.000630394	2.169544790 Hartree
163	O17 Cor(1s)	1.999997924	-19.134116104 Hartree
164	O17 Val(2s)	1.709895211	-0.667414575 Hartree
165	O17 Ryd(3s)	0.001026863	1.824319153 Hartree
166	O17 Ryd(4s)	0.000027973	3.542119506 Hartree
167	O17 Val(2p)	1.808959001	-0.252842888 Hartree
168	O17 Ryd(3p)	0.002443103	1.182208528 Hartree
169	O17 Val(2p)	1.643778444	-0.261507468 Hartree
170	O17 Ryd(3p)	0.000946040	1.238625043 Hartree
171	O17 Val(2p)	1.368165220	-0.234939495 Hartree
172	O17 Ryd(3p)	0.000507329	1.017249396 Hartree
173	O17 Ryd(3d)	0.003660104	2.318904374 Hartree
174	O17 Ryd(3d)	0.000815782	1.874747709 Hartree
175	O17 Ryd(3d)	0.002814786	2.000177065 Hartree
176	O17 Ryd(3d)	0.003469618	2.215388840 Hartree
177	O17 Ryd(3d)	0.001269941	2.036590178 Hartree
178	H18 Val(1s)	0.852278612	0.045609107 Hartree
179	H18 Ryd(2s)	0.003664324	0.636637698 Hartree
180	H19 Val(1s)	0.769123744	0.093012389 Hartree
181	H19 Ryd(2s)	0.001424187	0.623534883 Hartree
182	H20 Val(1s)	0.749080156	0.092453015 Hartree
183	H20 Ryd(2s)	0.001843365	0.673508638 Hartree
184	H21 Val(1s)	0.758809174	0.095526069 Hartree
185	H21 Ryd(2s)	0.001507668	0.684176815 Hartree
186	H22 Val(1s)	0.752973488	0.096766579 Hartree
187	H22 Ryd(2s)	0.001705416	0.665152432 Hartree
188	H23 Val(1s)	0.765789693	0.100825950 Hartree
189	H23 Ryd(2s)	0.001180585	0.789672583 Hartree
190	H24 Val(1s)	0.779416291	0.098998993 Hartree
191	H24 Ryd(2s)	0.001449144	0.644682082 Hartree
192	H25 Val(1s)	0.762327150	0.101434326 Hartree
193	H25 Ryd(2s)	0.000837188	0.672422571 Hartree
194	H26 Val(1s)	0.762266184	0.091770128 Hartree
195	H26 Ryd(2s)	0.001236328	0.668742805 Hartree
196	H27 Val(1s)	0.761806996	0.092221617 Hartree
197	H27 Ryd(2s)	0.001257836	0.668691028 Hartree

Natural Hybrid Orbitals

Display Range		- / 197
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994496	-10.181855189 Hartree
2	CR(1)C2 s(100.00%)	1.999996598	-10.195539507 Hartree
3	CR(1)C3 s(100.00%)	1.999994408	-10.184106557 Hartree
4	CR(1)C7 s(100.00%)	1.999996097	-10.180977213 Hartree
5	CR(1)C8 s(100.00%)	1.999994081	-10.194731692 Hartree
6	CR(1)C9 s(100.00%)	1.999994178	-10.197077920 Hartree
7	CR(1)C10 s(100.00%)	1.999996264	-10.222153091 Hartree
8	CR(1)C11 s(100.00%)	1.999994297	-10.181052909 Hartree
9	CR(1)C15 s(100.00%)	1.999996440	-10.188114277 Hartree
10	CR(1)C16 s(100.00%)	1.999996102	-10.265674773 Hartree
11	CR(1)O17 s(100.00%)	1.999997924	-19.134116104 Hartree
12	LP(1)O17 s(59.17%)p0.69(40.78%)d0.00(0.05%)	1.981318362	-0.550194422 Hartree
13	LP(2)O17 s(0.05%)p99.99(99.79%)d3.52(0.17%)	1.883728963	-0.250928441 Hartree
14	BD(1)C1(C2) 1s(29.29%)p2.41(70.65%)d0.00(0.06%)	0.994690147	-0.051194742 Hartree
15	BD(1)C2(C1) 2s(30.41%)p2.29(69.54%)d0.00(0.05%)	1.002085950	-0.047809661 Hartree
16	BD(1)C1(H25) 1s(24.24%)p3.12(75.68%)d0.00(0.08%)	1.233515677	-0.111163978 Hartree
17	BD(1)H25(C1) 25s(100.00%)	0.762326799	0.101827790 Hartree
18	BD(1)C1(H26) 1s(23.22%)p3.30(76.70%)d0.00(0.08%)	1.230053126	-0.113616360 Hartree
19	BD(1)H26(C1) 26s(100.00%)	0.762263041	0.092951926 Hartree
20	BD(1)C1(H27) 1s(23.23%)p3.30(76.69%)d0.00(0.08%)	1.230556918	-0.113608129 Hartree
21	BD(1)H27(C1) 27s(100.00%)	0.761803719	0.093428948 Hartree
22	BD(1)C2(C3) 2s(30.80%)p2.25(69.15%)d0.00(0.05%)	1.001759415	-0.050618355 Hartree
23	BD(1)C3(C2) 3s(29.14%)p2.43(70.80%)d0.00(0.06%)	1.001068885	-0.052435650 Hartree
24	BD(1)C2(C7) 2s(38.72%)p1.58(61.23%)d0.00(0.05%)	1.011358755	0.037456582 Hartree
25	BD(1)C7(C2) 7s(39.83%)p1.51(60.10%)d0.00(0.07%)	0.989579220	0.049672383 Hartree
26	BD(2)C2(C7) 2s(0.01%)p99.99(99.91%)d6.62(0.07%)	0.982451754	-0.087300742 Hartree
27	BD(2)C7(C2) 7s(0.02%)p99.99(99.91%)d2.83(0.07%)	1.039324043	-0.096145656 Hartree
28	BD(1)C3(H4) 3s(24.54%)p3.07(75.38%)d0.00(0.08%)	1.231228046	-0.111701458 Hartree
29	BD(1)H4(C3) 4s(100.00%)	0.765015494	0.103145906 Hartree
30	BD(1)C3(H5) 3s(23.16%)p3.32(76.76%)d0.00(0.08%)	1.232732051	-0.115973197 Hartree
31	BD(1)H5(C3) 5s(100.00%)	0.758182599	0.092501225 Hartree
32	BD(1)C3(H6) 3s(23.14%)p3.32(76.77%)d0.00(0.08%)	1.231802257	-0.115891468 Hartree
33	BD(1)H6(C3) 6s(100.00%)	0.758914040	0.091630311 Hartree
34	BD(1)C7(C8) 7s(33.13%)p2.02(66.81%)d0.00(0.05%)	0.980498115	-0.034780317 Hartree
35	BD(1)C8(C7) 8s(28.11%)p2.56(71.84%)d0.00(0.05%)	1.014386474	-0.050770023 Hartree
36	BD(1)C7(H24) 7s(26.99%)p2.70(72.93%)d0.00(0.09%)	1.213495092	-0.097830690 Hartree
37	BD(1)H24(C7) 24s(100.00%)	0.779410133	0.100548494 Hartree
38	BD(1)C8(C9) 8s(26.01%)p2.84(73.95%)d0.00(0.05%)	0.982963183	-0.069967062 Hartree
39	BD(1)C9(C8) 9s(26.47%)p2.78(73.49%)d0.00(0.04%)	1.001609357	-0.075510969 Hartree
40	BD(1)C8(H22) 8s(22.45%)p3.45(77.46%)d0.00(0.09%)	1.237013841	-0.117027091 Hartree
41	BD(1)H22(C8) 22s(100.00%)	0.752966283	0.098562638 Hartree
42	BD(1)C8(H23) 8s(23.45%)p3.26(76.47%)d0.00(0.08%)	1.229819812	-0.114084479 Hartree
43	BD(1)H23(C8) 23s(100.00%)	0.765787077	0.101908597 Hartree
44	BD(1)C9(C10) 9s(27.96%)p2.57(71.97%)d0.00(0.06%)	0.992955954	-0.059099506 Hartree
45	BD(1)C10(C9) 10s(31.05%)p2.22(68.90%)d0.00(0.05%)	1.005204327	-0.059566140 Hartree
46	BD(1)C9(H20) 9s(22.32%)p3.48(77.59%)d0.00(0.09%)	1.236544835	-0.122276869 Hartree
47	BD(1)H20(C9) 20s(100.00%)	0.749071878	0.094388003 Hartree
48	BD(1)C9(H21) 9s(23.25%)p3.30(76.67%)d0.00(0.08%)	1.236456249	-0.119864231 Hartree
49	BD(1)H21(C9) 21s(100.00%)	0.758804566	0.096950245 Hartree
50	BD(1)C10(C11) 10s(31.34%)p2.19(68.62%)d0.00(0.05%)	1.018319952	-0.067629423 Hartree
51	BD(1)C11(C10) 11s(28.07%)p2.56(71.86%)d0.00(0.07%)	0.983083134	-0.052994913 Hartree
52	BD(1)C10(C15) 10s(37.54%)p1.66(62.40%)d0.00(0.06%)	1.009761918	0.011835433 Hartree
53	BD(1)C15(C10) 15s(39.39%)p1.54(60.55%)d0.00(0.07%)	0.991610662	0.020784199 Hartree
54	BD(2)C10(C15) 10s(0.01%)p99.99(99.91%)d7.88(0.08%)	0.848530227	-0.101531602 Hartree
55	BD(2)C15(C10) 15s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.089116400	-0.114816051 Hartree
56	BD(1)C11(H12) 11s(25.77%)p2.88(74.16%)d0.00(0.07%)	1.279992421	-0.114061159 Hartree
57	BD(1)H12(C11) 12s(100.00%)	0.720658908	0.144104942 Hartree
58	BD(1)C11(H13) 11s(22.76%)p3.39(77.15%)d0.00(0.08%)	1.228517909	-0.117647371 Hartree
59	BD(1)H13(C11) 13s(100.00%)	0.747474261	0.090145138 Hartree
60	BD(1)C11(H14) 11s(23.38%)p3.27(76.54%)d0.00(0.09%)	1.228202722	-0.115933381 Hartree
61	BD(1)H14(C11) 14s(100.00%)	0.760270122	0.089185538 Hartree
62	BD(1)C15(C16) 15s(32.52%)p2.07(67.42%)d0.00(0.06%)	1.060438882	-0.067071283 Hartree
63	BD(1)C16(C15) 16s(37.70%)p1.65(62.23%)d0.00(0.07%)	0.979119148	-0.043253128 Hartree
64	BD(1)C15(H19) 15s(28.06%)p2.56(71.86%)d0.00(0.08%)	1.223714300	-0.112218716 Hartree
65	BD(1)H19(C15) 19s(100.00%)	0.769117494	0.094565696 Hartree
66	BD(1)C16(O17) 16s(31.53%)p2.17(68.29%)d0.01(0.18%)	0.685933385	0.094000446 Hartree
67	BD(1)O17(C16) 17s(40.77%)p1.44(58.89%)d0.01(0.33%)	1.317772275	-0.376409594 Hartree
68	BD(2)C16(O17) 16s(0.02%)p99.99(99.77%)d13.86(0.21%)	0.751577150	-0.111021588 Hartree
69	BD(2)O17(C16) 17s(0.02%)p99.99(99.72%)d17.36(0.26%)	1.361473462	-0.234098691 Hartree
70	BD(1)C16(H18) 16s(30.88%)p2.24(69.02%)d0.00(0.10%)	1.197648778	-0.132508916 Hartree
71	BD(1)H18(C16) 18s(100.00%)	0.852140957	0.052163616 Hartree
72	RY(1)C1 s(0.35%)p99.99(92.21%)d21.51(7.45%)	0.002618658	0.826784465 Hartree
73	RY(2)C1 s(0.02%)p99.99(26.03%)d99.99(73.95%)	0.000541252	1.735344512 Hartree
74	RY(3)C1 s(40.88%)p1.34(54.98%)d0.10(4.15%)	0.000256127	0.973123666 Hartree
75	RY(4)C1 s(53.84%)p0.71(38.45%)d0.14(7.71%)	0.000040279	1.570864890 Hartree
76	RY(5)C1 s(0.36%)p99.99(45.48%)d99.99(54.16%)	0.000018076	1.327373587 Hartree
77	RY(6)C1 s(5.39%)p0.55(2.98%)d17.02(91.64%)	0.000006452	2.062500472 Hartree
78	RY(7)C1 s(85.09%)p0.04(3.41%)d0.14(11.51%)	0.000002927	3.419657507 Hartree
79	RY(8)C1 s(8.84%)p0.40(3.53%)d9.91(87.62%)	0.000002028	2.209475084 Hartree
80	RY(9)C1 s(0.34%)p67.67(22.75%)d99.99(76.92%)	0.000000513	1.648183230 Hartree
81	RY(10)C1 s(4.93%)p2.13(10.48%)d17.17(84.59%)	0.000000262	1.919654630 Hartree
82	RY(1)C2 s(0.01%)p99.99(92.71%)d99.99(7.27%)	0.004083357	1.212343492 Hartree
83	RY(2)C2 s(1.44%)p58.71(84.70%)d9.61(13.86%)	0.002702932	0.909857735 Hartree
84	RY(3)C2 s(6.25%)p13.80(86.29%)d1.19(7.45%)	0.002512081	0.934936332 Hartree
85	RY(4)C2 s(9.80%)p0.13(1.27%)d9.08(88.93%)	0.000360984	2.218067553 Hartree
86	RY(5)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000201689	1.892580508 Hartree
87	RY(6)C2 s(58.01%)p0.07(3.81%)d0.66(38.17%)	0.000142554	2.581153192 Hartree
88	RY(7)C2 s(35.63%)p0.19(6.82%)d1.62(57.55%)	0.000074600	2.688202819 Hartree
89	RY(8)C2 s(2.05%)p8.06(16.52%)d39.74(81.43%)	0.000034458	1.810162263 Hartree
90	RY(9)C2 s(48.04%)p0.10(4.86%)d0.98(47.11%)	0.000003217	1.825143601 Hartree
91	RY(10)C2 s(38.82%)p0.08(3.17%)d1.49(58.01%)	0.000000329	2.735651783 Hartree
92	RY(1)C3 s(0.40%)p99.99(91.37%)d20.75(8.23%)	0.002370714	0.845295771 Hartree
93	RY(2)C3 s(0.06%)p99.99(27.87%)d99.99(72.07%)	0.000519897	1.696635701 Hartree
94	RY(3)C3 s(27.61%)p2.53(69.85%)d0.09(2.54%)	0.000319239	0.815230378 Hartree
95	RY(4)C3 s(65.80%)p0.43(28.45%)d0.09(5.75%)	0.000052950	1.567398644 Hartree
96	RY(5)C3 s(0.39%)p99.99(60.91%)d99.90(38.71%)	0.000033158	1.143500661 Hartree
97	RY(6)C3 s(20.91%)p0.23(4.86%)d3.55(74.23%)	0.000008728	2.155040181 Hartree
98	RY(7)C3 s(20.07%)p0.13(2.68%)d3.85(77.24%)	0.000004645	2.537725572 Hartree
99	RY(8)C3 s(4.42%)p2.01(8.87%)d19.61(86.71%)	0.000002686	1.878117817 Hartree
100	RY(9)C3 s(58.59%)p0.07(4.25%)d0.63(37.15%)	0.000002052	3.146234261 Hartree
101	RY(10)C3 s(1.76%)p0.67(1.18%)d55.08(97.06%)	0.000000199	1.934551476 Hartree
102	RY(1)H4 s(100.00%)	0.000670303	0.724665920 Hartree
103	RY(1)H5 s(100.00%)	0.001202722	0.666477872 Hartree
104	RY(1)H6 s(100.00%)	0.001162850	0.666596721 Hartree
105	RY(1)C7 s(2.28%)p39.58(90.13%)d3.34(7.59%)	0.004519294	1.190774478 Hartree
106	RY(2)C7 s(2.94%)p30.18(88.80%)d2.81(8.26%)	0.002789591	0.830644325 Hartree
107	RY(3)C7 s(0.80%)p99.99(91.67%)d9.37(7.53%)	0.001468162	0.867279407 Hartree
108	RY(4)C7 s(83.27%)p0.04(3.05%)d0.16(13.67%)	0.000329623	1.292285551 Hartree
109	RY(5)C7 s(21.01%)p0.28(5.81%)d3.48(73.18%)	0.000105421	2.419078951 Hartree
110	RY(6)C7 s(6.67%)p1.65(11.02%)d12.33(82.31%)	0.000068015	1.891706896 Hartree
111	RY(7)C7 s(23.01%)p0.27(6.25%)d3.07(70.74%)	0.000033249	2.565793365 Hartree
112	RY(8)C7 s(15.76%)p0.06(0.94%)d5.28(83.29%)	0.000009037	2.339807070 Hartree
113	RY(9)C7 s(42.26%)p0.05(2.25%)d1.31(55.49%)	0.000007956	3.012789827 Hartree
114	RY(10)C7 s(2.01%)p0.16(0.33%)d48.55(97.66%)	0.000004278	2.128934527 Hartree
115	RY(1)C8 s(0.02%)p99.99(94.86%)d99.99(5.12%)	0.004571758	1.056135249 Hartree
116	RY(2)C8 s(5.71%)p14.23(81.21%)d2.29(13.08%)	0.001860451	0.941117884 Hartree
117	RY(3)C8 s(34.52%)p0.72(24.99%)d1.17(40.49%)	0.000572691	1.513918799 Hartree
118	RY(4)C8 s(2.14%)p16.76(35.81%)d29.05(62.05%)	0.000351243	1.485903728 Hartree
119	RY(5)C8 s(45.07%)p0.32(14.65%)d0.89(40.28%)	0.000232203	1.615051836 Hartree
120	RY(6)C8 s(15.18%)p0.92(14.02%)d4.67(70.80%)	0.000117835	2.105672897 Hartree
121	RY(7)C8 s(11.53%)p2.33(26.90%)d5.34(61.57%)	0.000046410	1.865113923 Hartree
122	RY(8)C8 s(18.35%)p0.24(4.37%)d4.21(77.28%)	0.000014551	2.454745322 Hartree
123	RY(9)C8 s(3.59%)p0.17(0.63%)d26.68(95.78%)	0.000004706	2.032821595 Hartree
124	RY(10)C8 s(63.88%)p0.04(2.86%)d0.52(33.26%)	0.000002543	3.454314325 Hartree
125	RY(1)C9 s(0.00%)p1.00(94.98%)d0.05(5.02%)	0.004902397	1.057412766 Hartree
126	RY(2)C9 s(8.48%)p8.68(73.62%)d2.11(17.90%)	0.001567835	1.027133000 Hartree
127	RY(3)C9 s(53.07%)p0.41(21.96%)d0.47(24.97%)	0.000447632	1.438754925 Hartree
128	RY(4)C9 s(1.91%)p26.02(49.78%)d25.25(48.31%)	0.000410451	1.339069122 Hartree
129	RY(5)C9 s(31.20%)p0.03(0.88%)d2.18(67.92%)	0.000239448	2.060126484 Hartree
130	RY(6)C9 s(8.10%)p2.49(20.20%)d8.86(71.70%)	0.000111460	1.966369738 Hartree
131	RY(7)C9 s(9.74%)p2.90(28.24%)d6.37(62.02%)	0.000033744	1.942559688 Hartree
132	RY(8)C9 s(0.27%)p12.94(3.46%)d99.99(96.27%)	0.000009064	2.076386066 Hartree
133	RY(9)C9 s(9.56%)p0.53(5.09%)d8.93(85.35%)	0.000006619	2.099196656 Hartree
134	RY(10)C9 s(77.67%)p0.03(2.06%)d0.26(20.27%)	0.000004976	3.500665866 Hartree
135	RY(1)C10 s(0.20%)p99.99(93.56%)d30.44(6.23%)	0.004753664	1.184375156 Hartree
136	RY(2)C10 s(0.12%)p99.99(88.55%)d90.82(11.33%)	0.003028140	0.954777782 Hartree
137	RY(3)C10 s(5.85%)p14.33(83.91%)d1.75(10.23%)	0.002683415	0.954683926 Hartree
138	RY(4)C10 s(60.35%)p0.01(0.38%)d0.65(39.26%)	0.000533327	1.585355012 Hartree
139	RY(5)C10 s(4.12%)p0.83(3.43%)d22.42(92.44%)	0.000304418	2.062763112 Hartree
140	RY(6)C10 s(26.98%)p0.13(3.41%)d2.58(69.61%)	0.000216376	2.167744873 Hartree
141	RY(7)C10 s(5.05%)p1.61(8.11%)d17.20(86.85%)	0.000115645	2.164063680 Hartree
142	RY(8)C10 s(37.40%)p0.25(9.32%)d1.42(53.28%)	0.000031264	2.756378836 Hartree
143	RY(9)C10 s(59.11%)p0.15(9.10%)d0.54(31.79%)	0.000020031	2.878938944 Hartree
144	RY(10)C10 s(0.86%)p0.46(0.40%)d99.99(98.74%)	0.000006597	2.176355354 Hartree
145	RY(1)C11 s(0.00%)p1.00(94.18%)d0.06(5.82%)	0.002472922	0.816541127 Hartree
146	RY(2)C11 s(9.17%)p8.55(78.46%)d1.35(12.37%)	0.000744820	0.872881910 Hartree
147	RY(3)C11 s(5.27%)p10.82(57.09%)d7.13(37.63%)	0.000530047	1.185001309 Hartree
148	RY(4)C11 s(57.19%)p0.13(7.71%)d0.61(35.10%)	0.000067982	1.816933589 Hartree
149	RY(5)C11 s(21.88%)p1.46(32.00%)d2.11(46.12%)	0.000039590	1.745079675 Hartree
150	RY(6)C11 s(16.91%)p0.41(6.87%)d4.51(76.22%)	0.000022752	1.866425658 Hartree
151	RY(7)C11 s(8.17%)p0.39(3.18%)d10.85(88.65%)	0.000010469	2.090657574 Hartree
152	RY(8)C11 s(2.86%)p6.32(18.09%)d27.62(79.05%)	0.000006659	1.846363188 Hartree
153	RY(9)C11 s(75.53%)p0.03(2.35%)d0.29(22.12%)	0.000003002	3.440570563 Hartree
154	RY(10)C11 s(3.02%)p0.12(0.37%)d31.94(96.61%)	0.000001266	2.126681332 Hartree
155	RY(1)H12 s(100.00%)	0.002087594	0.736531699 Hartree
156	RY(1)H13 s(100.00%)	0.000791206	0.703370267 Hartree
157	RY(1)H14 s(100.00%)	0.001062586	0.676586558 Hartree
158	RY(1)C15 s(1.20%)p78.41(94.39%)d3.66(4.41%)	0.005344112	1.193310041 Hartree
159	RY(2)C15 s(1.92%)p47.11(90.27%)d4.08(7.81%)	0.001108532	0.948319413 Hartree
160	RY(3)C15 s(0.70%)p99.99(87.09%)d17.32(12.20%)	0.000653775	0.777808938 Hartree
161	RY(4)C15 s(82.61%)p0.05(3.81%)d0.16(13.58%)	0.000418592	1.205982214 Hartree
162	RY(5)C15 s(1.69%)p2.73(4.61%)d55.55(93.71%)	0.000136277	2.205038301 Hartree
163	RY(6)C15 s(1.75%)p6.31(11.04%)d49.79(87.20%)	0.000117497	1.815162784 Hartree
164	RY(7)C15 s(85.32%)p0.02(1.76%)d0.15(12.93%)	0.000048284	3.716503330 Hartree
165	RY(8)C15 s(18.38%)p0.28(5.16%)d4.16(76.46%)	0.000021343	2.445518358 Hartree
166	RY(9)C15 s(1.47%)p1.02(1.50%)d66.14(97.03%)	0.000004799	1.859816660 Hartree
167	RY(10)C15 s(5.00%)p0.12(0.59%)d18.89(94.42%)	0.000001294	2.213994706 Hartree
168	RY(1)C16 s(11.50%)p7.54(86.69%)d0.16(1.81%)	0.012439419	0.768652773 Hartree
169	RY(2)C16 s(26.63%)p0.15(3.96%)d2.61(69.40%)	0.004419565	2.015223796 Hartree
170	RY(3)C16 s(8.11%)p9.91(80.40%)d1.42(11.49%)	0.002157093	1.050131226 Hartree
171	RY(4)C16 s(0.04%)p99.99(7.01%)d99.99(92.95%)	0.001441704	1.964628008 Hartree
172	RY(5)C16 s(51.18%)p0.38(19.69%)d0.57(29.14%)	0.000276392	1.481672924 Hartree
173	RY(6)C16 s(79.71%)p0.03(2.30%)d0.23(17.99%)	0.000106512	3.654837326 Hartree
174	RY(7)C16 s(0.39%)p99.99(86.89%)d32.30(12.71%)	0.000026326	0.755084375 Hartree
175	RY(8)C16 s(18.36%)p0.43(7.90%)d4.02(73.75%)	0.000004369	2.247425113 Hartree
176	RY(9)C16 s(0.42%)p11.98(5.08%)d99.99(94.50%)	0.000000117	1.776143179 Hartree
177	RY(10)C16 s(3.54%)p0.22(0.76%)d27.06(95.70%)	0.000000937	2.133828762 Hartree
178	RY(1)O17 s(0.58%)p99.99(99.12%)d0.53(0.31%)	0.002772507	1.198731013 Hartree
179	RY(2)O17 s(0.01%)p1.00(94.36%)d0.06(5.63%)	0.000403805	1.030092442 Hartree
180	RY(3)O17 s(40.15%)p1.09(43.63%)d0.40(16.22%)	0.000219428	1.644656997 Hartree
181	RY(4)O17 s(54.15%)p0.65(35.27%)d0.20(10.58%)	0.000056071	1.466971043 Hartree
182	RY(5)O17 s(70.99%)p0.02(1.24%)d0.39(27.76%)	0.000028477	2.887583928 Hartree
183	RY(6)O17 s(21.68%)p0.06(1.21%)d3.56(77.11%)	0.000004157	2.380696064 Hartree
184	RY(7)O17 s(8.35%)p1.58(13.18%)d9.40(78.47%)	0.000000084	2.312398898 Hartree
185	RY(8)O17 s(2.97%)p0.50(1.49%)d32.17(95.53%)	0.000000680	2.116935941 Hartree
186	RY(9)O17 s(1.03%)p6.05(6.26%)d89.62(92.71%)	0.000001082	2.216052347 Hartree
187	RY(10)O17 s(0.08%)p61.98(5.04%)d99.99(94.87%)	0.000000063	1.991137842 Hartree
188	RY(1)H18 s(100.00%)	0.003801980	0.630083189 Hartree
189	RY(1)H19 s(100.00%)	0.001430437	0.621981577 Hartree
190	RY(1)H20 s(100.00%)	0.001851643	0.671573649 Hartree
191	RY(1)H21 s(100.00%)	0.001512276	0.682752639 Hartree
192	RY(1)H22 s(100.00%)	0.001712621	0.663356373 Hartree
193	RY(1)H23 s(100.00%)	0.001183201	0.788589935 Hartree
194	RY(1)H24 s(100.00%)	0.001455302	0.643132581 Hartree
195	RY(1)H25 s(100.00%)	0.000837538	0.672029108 Hartree
196	RY(1)H26 s(100.00%)	0.001239470	0.667561008 Hartree
197	RY(1)H27 s(100.00%)	0.001261113	0.667483697 Hartree

Natural Bond Orbitals

Display Range		- / 197
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	71	1.999994496	-10.181855189 Hartree
2	CR(1)C2	72	1.999996598	-10.195539507 Hartree
3	CR(1)C3	73	1.999994408	-10.184106557 Hartree
4	CR(1)C7	74	1.999996097	-10.180977213 Hartree
5	CR(1)C8	75	1.999994081	-10.194731692 Hartree
6	CR(1)C9	76	1.999994178	-10.197077920 Hartree
7	CR(1)C10	77	1.999996264	-10.222153091 Hartree
8	CR(1)C11	78	1.999994297	-10.181052909 Hartree
9	CR(1)C15	79	1.999996440	-10.188114277 Hartree
10	CR(1)C16	80	1.999996102	-10.265674773 Hartree
11	CR(1)O17	81	1.999997924	-19.134116104 Hartree
12	LP(1)O17	82	1.981318362	-0.550194422 Hartree
13	LP(2)O17	83	1.883728963	-0.250928441 Hartree
14	BD(1)C1-C2	84, 85	1.981050119	-0.523950364 Hartree
15	BD(1)C1-H25	86, 87	1.990592411	-0.466776964 Hartree
16	BD(1)C1-H26	88, 89	1.981836367	-0.464402033 Hartree
17	BD(1)C1-H27	90, 91	1.981858008	-0.464270524 Hartree
18	BD(1)C2-C3	92, 93	1.982630838	-0.528502125 Hartree
19	BD(1)C2-C7	94, 95	1.982574630	-0.603880474 Hartree
20	BD(2)C2-C7	96, 97	1.941863030	-0.254389668 Hartree
21	BD(1)C3-H4	98, 99	1.989648400	-0.471489712 Hartree
22	BD(1)C3-H5	100, 101	1.980734949	-0.465755077 Hartree
23	BD(1)C3-H6	102, 103	1.980800703	-0.466039512 Hartree
24	BD(1)C7-C8	104, 105	1.979711844	-0.526941062 Hartree
25	BD(1)C7-H24	106, 107	1.976910698	-0.465768857 Hartree
26	BD(1)C8-C9	108, 109	1.963430052	-0.505946498 Hartree
27	BD(1)C8-H22	110, 111	1.974184560	-0.461383773 Hartree
28	BD(1)C8-H23	112, 113	1.981218169	-0.469233503 Hartree
29	BD(1)C9-C10	114, 115	1.977339299	-0.538051658 Hartree
30	BD(1)C9-H20	116, 117	1.970349292	-0.466324953 Hartree
31	BD(1)C9-H21	118, 119	1.982831292	-0.469370595 Hartree
32	BD(1)C10-C11	120, 121	1.982445351	-0.540400597 Hartree
33	BD(1)C10-C15	122, 123	1.982382257	-0.617313738 Hartree
34	BD(2)C10-C15	124, 125	1.845632087	-0.264861903 Hartree
35	BD(1)C11-H12	126, 127	1.987418458	-0.462565791 Hartree
36	BD(1)C11-H13	128, 129	1.968039363	-0.466363764 Hartree
37	BD(1)C11-H14	130, 131	1.980211227	-0.468477235 Hartree
38	BD(1)C15-C16	132, 133	1.987853656	-0.579814635 Hartree
39	BD(1)C15-H19	134, 135	1.978409795	-0.481165056 Hartree
40	BD(1)C16-O17	136, 137	1.997325764	-0.887009859 Hartree
41	BD(2)C16-O17	138, 139	1.978869827	-0.364291074 Hartree
42	BD(1)C16-H18	140, 141	1.989502495	-0.497723240 Hartree
43	BD*(1)C1-C2		0.015725979	0.424945961 Hartree
44	BD*(1)C1-H25		0.005250065	0.457440776 Hartree
45	BD*(1)C1-H26		0.010479801	0.443737600 Hartree
46	BD*(1)C1-H27		0.010502629	0.444091343 Hartree
47	BD*(1)C2-C3		0.020197462	0.425448120 Hartree
48	BD*(1)C2-C7		0.018363344	0.691009440 Hartree
49	BD*(2)C2-C7		0.079912767	0.070943270 Hartree
50	BD*(1)C3-H4		0.006595141	0.462934160 Hartree
51	BD*(1)C3-H5		0.010179701	0.442283106 Hartree
52	BD*(1)C3-H6		0.009915594	0.441778355 Hartree
53	BD*(1)C7-C8		0.015172745	0.441390721 Hartree
54	BD*(1)C7-H24		0.015994527	0.468486660 Hartree
55	BD*(1)C8-C9		0.021142488	0.360468467 Hartree
56	BD*(1)C8-H22		0.015795564	0.442919320 Hartree
57	BD*(1)C8-H23		0.014388721	0.457057621 Hartree
58	BD*(1)C9-C10		0.020820983	0.419386012 Hartree
59	BD*(1)C9-H20		0.015267421	0.438436087 Hartree
60	BD*(1)C9-H21		0.012429523	0.446456609 Hartree
61	BD*(1)C10-C11		0.018957736	0.419776260 Hartree
62	BD*(1)C10-C15		0.018990322	0.649933369 Hartree
63	BD*(2)C10-C15		0.092014540	0.048514251 Hartree
64	BD*(1)C11-H12		0.013232871	0.492609574 Hartree
65	BD*(1)C11-H13		0.007952807	0.438861532 Hartree
66	BD*(1)C11-H14		0.008261617	0.441729392 Hartree
67	BD*(1)C15-C16		0.051704373	0.469490224 Hartree
68	BD*(1)C15-H19		0.014421999	0.463512036 Hartree
69	BD*(1)C16-O17		0.006379896	0.604600711 Hartree
70	BD*(2)C16-O17		0.134180785	0.019170794 Hartree
71	BD*(1)C16-H18		0.060287239	0.417377940 Hartree
72	RY(1)C1	142	0.002618658	0.826784465 Hartree
73	RY(2)C1	143	0.000541252	1.735344512 Hartree
74	RY(3)C1	144	0.000256127	0.973123666 Hartree
75	RY(4)C1	145	0.000040279	1.570864890 Hartree
76	RY(5)C1	146	0.000018076	1.327373587 Hartree
77	RY(6)C1	147	0.000006452	2.062500472 Hartree
78	RY(7)C1	148	0.000002927	3.419657507 Hartree
79	RY(8)C1	149	0.000002028	2.209475084 Hartree
80	RY(9)C1	150	0.000000513	1.648183230 Hartree
81	RY(10)C1	151	0.000000262	1.919654630 Hartree
82	RY(1)C2	152	0.004083357	1.212343492 Hartree
83	RY(2)C2	153	0.002702932	0.909857735 Hartree
84	RY(3)C2	154	0.002512081	0.934936332 Hartree
85	RY(4)C2	155	0.000360984	2.218067553 Hartree
86	RY(5)C2	156	0.000201689	1.892580508 Hartree
87	RY(6)C2	157	0.000142554	2.581153192 Hartree
88	RY(7)C2	158	0.000074600	2.688202819 Hartree
89	RY(8)C2	159	0.000034458	1.810162263 Hartree
90	RY(9)C2	160	0.000003217	1.825143601 Hartree
91	RY(10)C2	161	0.000000329	2.735651783 Hartree
92	RY(1)C3	162	0.002370714	0.845295771 Hartree
93	RY(2)C3	163	0.000519897	1.696635701 Hartree
94	RY(3)C3	164	0.000319239	0.815230378 Hartree
95	RY(4)C3	165	0.000052950	1.567398644 Hartree
96	RY(5)C3	166	0.000033158	1.143500661 Hartree
97	RY(6)C3	167	0.000008728	2.155040181 Hartree
98	RY(7)C3	168	0.000004645	2.537725572 Hartree
99	RY(8)C3	169	0.000002686	1.878117817 Hartree
100	RY(9)C3	170	0.000002052	3.146234261 Hartree
101	RY(10)C3	171	0.000000199	1.934551476 Hartree
102	RY(1)H4	172	0.000670303	0.724665920 Hartree
103	RY(1)H5	173	0.001202722	0.666477872 Hartree
104	RY(1)H6	174	0.001162850	0.666596721 Hartree
105	RY(1)C7	175	0.004519294	1.190774478 Hartree
106	RY(2)C7	176	0.002789591	0.830644325 Hartree
107	RY(3)C7	177	0.001468162	0.867279407 Hartree
108	RY(4)C7	178	0.000329623	1.292285551 Hartree
109	RY(5)C7	179	0.000105421	2.419078951 Hartree
110	RY(6)C7	180	0.000068015	1.891706896 Hartree
111	RY(7)C7	181	0.000033249	2.565793365 Hartree
112	RY(8)C7	182	0.000009037	2.339807070 Hartree
113	RY(9)C7	183	0.000007956	3.012789827 Hartree
114	RY(10)C7	184	0.000004278	2.128934527 Hartree
115	RY(1)C8	185	0.004571758	1.056135249 Hartree
116	RY(2)C8	186	0.001860451	0.941117884 Hartree
117	RY(3)C8	187	0.000572691	1.513918799 Hartree
118	RY(4)C8	188	0.000351243	1.485903728 Hartree
119	RY(5)C8	189	0.000232203	1.615051836 Hartree
120	RY(6)C8	190	0.000117835	2.105672897 Hartree
121	RY(7)C8	191	0.000046410	1.865113923 Hartree
122	RY(8)C8	192	0.000014551	2.454745322 Hartree
123	RY(9)C8	193	0.000004706	2.032821595 Hartree
124	RY(10)C8	194	0.000002543	3.454314325 Hartree
125	RY(1)C9	195	0.004902397	1.057412766 Hartree
126	RY(2)C9	196	0.001567835	1.027133000 Hartree
127	RY(3)C9	197	0.000447632	1.438754925 Hartree
128	RY(4)C9	198	0.000410451	1.339069122 Hartree
129	RY(5)C9	199	0.000239448	2.060126484 Hartree
130	RY(6)C9	200	0.000111460	1.966369738 Hartree
131	RY(7)C9	201	0.000033744	1.942559688 Hartree
132	RY(8)C9	202	0.000009064	2.076386066 Hartree
133	RY(9)C9	203	0.000006619	2.099196656 Hartree
134	RY(10)C9	204	0.000004976	3.500665866 Hartree
135	RY(1)C10	205	0.004753664	1.184375156 Hartree
136	RY(2)C10	206	0.003028140	0.954777782 Hartree
137	RY(3)C10	207	0.002683415	0.954683926 Hartree
138	RY(4)C10	208	0.000533327	1.585355012 Hartree
139	RY(5)C10	209	0.000304418	2.062763112 Hartree
140	RY(6)C10	210	0.000216376	2.167744873 Hartree
141	RY(7)C10	211	0.000115645	2.164063680 Hartree
142	RY(8)C10	212	0.000031264	2.756378836 Hartree
143	RY(9)C10	213	0.000020031	2.878938944 Hartree
144	RY(10)C10	214	0.000006597	2.176355354 Hartree
145	RY(1)C11	215	0.002472922	0.816541127 Hartree
146	RY(2)C11	216	0.000744820	0.872881910 Hartree
147	RY(3)C11	217	0.000530047	1.185001309 Hartree
148	RY(4)C11	218	0.000067982	1.816933589 Hartree
149	RY(5)C11	219	0.000039590	1.745079675 Hartree
150	RY(6)C11	220	0.000022752	1.866425658 Hartree
151	RY(7)C11	221	0.000010469	2.090657574 Hartree
152	RY(8)C11	222	0.000006659	1.846363188 Hartree
153	RY(9)C11	223	0.000003002	3.440570563 Hartree
154	RY(10)C11	224	0.000001266	2.126681332 Hartree
155	RY(1)H12	225	0.002087594	0.736531699 Hartree
156	RY(1)H13	226	0.000791206	0.703370267 Hartree
157	RY(1)H14	227	0.001062586	0.676586558 Hartree
158	RY(1)C15	228	0.005344112	1.193310041 Hartree
159	RY(2)C15	229	0.001108532	0.948319413 Hartree
160	RY(3)C15	230	0.000653775	0.777808938 Hartree
161	RY(4)C15	231	0.000418592	1.205982214 Hartree
162	RY(5)C15	232	0.000136277	2.205038301 Hartree
163	RY(6)C15	233	0.000117497	1.815162784 Hartree
164	RY(7)C15	234	0.000048284	3.716503330 Hartree
165	RY(8)C15	235	0.000021343	2.445518358 Hartree
166	RY(9)C15	236	0.000004799	1.859816660 Hartree
167	RY(10)C15	237	0.000001294	2.213994706 Hartree
168	RY(1)C16	238	0.012439419	0.768652773 Hartree
169	RY(2)C16	239	0.004419565	2.015223796 Hartree
170	RY(3)C16	240	0.002157093	1.050131226 Hartree
171	RY(4)C16	241	0.001441704	1.964628008 Hartree
172	RY(5)C16	242	0.000276392	1.481672924 Hartree
173	RY(6)C16	243	0.000106512	3.654837326 Hartree
174	RY(7)C16	244	0.000026326	0.755084375 Hartree
175	RY(8)C16	245	0.000004369	2.247425113 Hartree
176	RY(9)C16	246	0.000000117	1.776143179 Hartree
177	RY(10)C16	247	0.000000937	2.133828762 Hartree
178	RY(1)O17	248	0.002772507	1.198731013 Hartree
179	RY(2)O17	249	0.000403805	1.030092442 Hartree
180	RY(3)O17	250	0.000219428	1.644656997 Hartree
181	RY(4)O17	251	0.000056071	1.466971043 Hartree
182	RY(5)O17	252	0.000028477	2.887583928 Hartree
183	RY(6)O17	253	0.000004157	2.380696064 Hartree
184	RY(7)O17	254	0.000000084	2.312398898 Hartree
185	RY(8)O17	255	0.000000680	2.116935941 Hartree
186	RY(9)O17	256	0.000001082	2.216052347 Hartree
187	RY(10)O17	257	0.000000063	1.991137842 Hartree
188	RY(1)H18	258	0.003801980	0.630083189 Hartree
189	RY(1)H19	259	0.001430437	0.621981577 Hartree
190	RY(1)H20	260	0.001851643	0.671573649 Hartree
191	RY(1)H21	261	0.001512276	0.682752639 Hartree
192	RY(1)H22	262	0.001712621	0.663356373 Hartree
193	RY(1)H23	263	0.001183201	0.788589935 Hartree
194	RY(1)H24	264	0.001455302	0.643132581 Hartree
195	RY(1)H25	265	0.000837538	0.672029108 Hartree
196	RY(1)H26	266	0.001239470	0.667561008 Hartree
197	RY(1)H27	267	0.001261113	0.667483697 Hartree

Quote

ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES"