WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₉H₈O₄
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-648.690051722 Hartree
Dipole Moment	4.6485 Debye
Server	batch (294445)
CPU time	414.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.0552490	0.03519931779
b	0.7265188	0.02423405862
c	0.4558773	0.01520642991

Partial Charges

Atom	Symbol	Charge
1	C	-0.537986
2	C	0.603360
3	O	-0.573999
4	C	0.302998
5	C	0.010920
6	C	-0.177623
7	C	-0.120696
8	C	-0.136716
9	C	-0.129201
10	H	0.157799
11	H	0.148588
12	H	0.146092
13	H	0.179730
14	C	0.571099
15	O	-0.599914
16	H	0.433142
17	O	-0.452545
18	O	-0.417354
19	H	0.198987
20	H	0.199014
21	H	0.194307

Molecular Orbitals

Display Range		- / 211
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.23529 Hartree
2	-	2	-19.18454 Hartree
3	-	2	-19.17275 Hartree
4	-	2	-19.12818 Hartree
5	-	2	-10.35392 Hartree
6	-	2	-10.32041 Hartree
7	-	2	-10.28119 Hartree
8	-	2	-10.22372 Hartree
9	-	2	-10.22344 Hartree
10	-	2	-10.21633 Hartree
11	-	2	-10.21447 Hartree
12	-	2	-10.21010 Hartree
13	-	2	-10.20843 Hartree
14	-	2	-1.13697 Hartree
15	-	2	-1.09369 Hartree
16	-	2	-1.05720 Hartree
17	-	2	-1.01119 Hartree
18	-	2	-0.87904 Hartree
19	-	2	-0.79917 Hartree
20	-	2	-0.77917 Hartree
21	-	2	-0.75542 Hartree
22	-	2	-0.66777 Hartree
23	-	2	-0.65114 Hartree
24	-	2	-0.61267 Hartree
25	-	2	-0.59606 Hartree
26	-	2	-0.54575 Hartree
27	-	2	-0.51954 Hartree
28	-	2	-0.51407 Hartree
29	-	2	-0.50720 Hartree
30	-	2	-0.48820 Hartree
31	-	2	-0.47227 Hartree
32	-	2	-0.45170 Hartree
33	-	2	-0.44588 Hartree
34	-	2	-0.43699 Hartree
35	-	2	-0.43304 Hartree
36	-	2	-0.42655 Hartree
37	-	2	-0.41406 Hartree
38	-	2	-0.40470 Hartree
39	-	2	-0.38494 Hartree
40	-	2	-0.37720 Hartree
41	-	2	-0.36414 Hartree
42	-	2	-0.34168 Hartree
43	-	2	-0.31036 Hartree
44	-	2	-0.30654 Hartree
45	-	2	-0.27427 Hartree
46	-	2	-0.26858 Hartree
47	-	2	-0.26512 Hartree
48	-	0	-0.05374 Hartree
49	-	0	-0.02990 Hartree
50	-	0	-0.01066 Hartree
51	-	0	0.05260 Hartree
52	-	0	0.07029 Hartree
53	-	0	0.08022 Hartree
54	-	0	0.11818 Hartree
55	-	0	0.13178 Hartree
56	-	0	0.14151 Hartree
57	-	0	0.14517 Hartree
58	-	0	0.15391 Hartree
59	-	0	0.16201 Hartree
60	-	0	0.17062 Hartree
61	-	0	0.18536 Hartree
62	-	0	0.20843 Hartree
63	-	0	0.23119 Hartree
64	-	0	0.25859 Hartree
65	-	0	0.26412 Hartree
66	-	0	0.29489 Hartree
67	-	0	0.30782 Hartree
68	-	0	0.32032 Hartree
69	-	0	0.32506 Hartree
70	-	0	0.37635 Hartree
71	-	0	0.38693 Hartree
72	-	0	0.47984 Hartree
73	-	0	0.48640 Hartree
74	-	0	0.50431 Hartree
75	-	0	0.50991 Hartree
76	-	0	0.52506 Hartree
77	-	0	0.53002 Hartree
78	-	0	0.53613 Hartree
79	-	0	0.54931 Hartree
80	-	0	0.55266 Hartree
81	-	0	0.56506 Hartree
82	-	0	0.57637 Hartree
83	-	0	0.58849 Hartree
84	-	0	0.59255 Hartree
85	-	0	0.60153 Hartree
86	-	0	0.60797 Hartree
87	-	0	0.62118 Hartree
88	-	0	0.62766 Hartree
89	-	0	0.65328 Hartree
90	-	0	0.66459 Hartree
91	-	0	0.67045 Hartree
92	-	0	0.68596 Hartree
93	-	0	0.71831 Hartree
94	-	0	0.72901 Hartree
95	-	0	0.75852 Hartree
96	-	0	0.79605 Hartree
97	-	0	0.80222 Hartree
98	-	0	0.81588 Hartree
99	-	0	0.82196 Hartree
100	-	0	0.82960 Hartree
101	-	0	0.83875 Hartree
102	-	0	0.86039 Hartree
103	-	0	0.87290 Hartree
104	-	0	0.87940 Hartree
105	-	0	0.88631 Hartree
106	-	0	0.91399 Hartree
107	-	0	0.92415 Hartree
108	-	0	0.94188 Hartree
109	-	0	0.95279 Hartree
110	-	0	0.96114 Hartree
111	-	0	0.99676 Hartree
112	-	0	1.00576 Hartree
113	-	0	1.03505 Hartree
114	-	0	1.05606 Hartree
115	-	0	1.06136 Hartree
116	-	0	1.07058 Hartree
117	-	0	1.08962 Hartree
118	-	0	1.10250 Hartree
119	-	0	1.11864 Hartree
120	-	0	1.16237 Hartree
121	-	0	1.17668 Hartree
122	-	0	1.20581 Hartree
123	-	0	1.23927 Hartree
124	-	0	1.25061 Hartree
125	-	0	1.27606 Hartree
126	-	0	1.32761 Hartree
127	-	0	1.35891 Hartree
128	-	0	1.37911 Hartree
129	-	0	1.40719 Hartree
130	-	0	1.41673 Hartree
131	-	0	1.42096 Hartree
132	-	0	1.42947 Hartree
133	-	0	1.45495 Hartree
134	-	0	1.46718 Hartree
135	-	0	1.47999 Hartree
136	-	0	1.50184 Hartree
137	-	0	1.50982 Hartree
138	-	0	1.56725 Hartree
139	-	0	1.62520 Hartree
140	-	0	1.64086 Hartree
141	-	0	1.67291 Hartree
142	-	0	1.68474 Hartree
143	-	0	1.71226 Hartree
144	-	0	1.75453 Hartree
145	-	0	1.77099 Hartree
146	-	0	1.77357 Hartree
147	-	0	1.77831 Hartree
148	-	0	1.78598 Hartree
149	-	0	1.82715 Hartree
150	-	0	1.84817 Hartree
151	-	0	1.85556 Hartree
152	-	0	1.85750 Hartree
153	-	0	1.87481 Hartree
154	-	0	1.90555 Hartree
155	-	0	1.92075 Hartree
156	-	0	1.93627 Hartree
157	-	0	1.94046 Hartree
158	-	0	1.97232 Hartree
159	-	0	1.97948 Hartree
160	-	0	2.01440 Hartree
161	-	0	2.03519 Hartree
162	-	0	2.06430 Hartree
163	-	0	2.08984 Hartree
164	-	0	2.12322 Hartree
165	-	0	2.13819 Hartree
166	-	0	2.16244 Hartree
167	-	0	2.18586 Hartree
168	-	0	2.21352 Hartree
169	-	0	2.25480 Hartree
170	-	0	2.26963 Hartree
171	-	0	2.27692 Hartree
172	-	0	2.29131 Hartree
173	-	0	2.32503 Hartree
174	-	0	2.37271 Hartree
175	-	0	2.39351 Hartree
176	-	0	2.45263 Hartree
177	-	0	2.48509 Hartree
178	-	0	2.49530 Hartree
179	-	0	2.53832 Hartree
180	-	0	2.57511 Hartree
181	-	0	2.59264 Hartree
182	-	0	2.61721 Hartree
183	-	0	2.65257 Hartree
184	-	0	2.65872 Hartree
185	-	0	2.67931 Hartree
186	-	0	2.70595 Hartree
187	-	0	2.72341 Hartree
188	-	0	2.76669 Hartree
189	-	0	2.80142 Hartree
190	-	0	2.82806 Hartree
191	-	0	2.87283 Hartree
192	-	0	2.94718 Hartree
193	-	0	2.98676 Hartree
194	-	0	3.01146 Hartree
195	-	0	3.08599 Hartree
196	-	0	3.09995 Hartree
197	-	0	3.23801 Hartree
198	-	0	3.41846 Hartree
199	-	0	3.89896 Hartree
200	-	0	4.00831 Hartree
201	-	0	4.05982 Hartree
202	-	0	4.07228 Hartree
203	-	0	4.10262 Hartree
204	-	0	4.12680 Hartree
205	-	0	4.21892 Hartree
206	-	0	4.30473 Hartree
207	-	0	4.39259 Hartree
208	-	0	4.40133 Hartree
209	-	0	4.43848 Hartree
210	-	0	4.53127 Hartree
211	-	0	4.76098 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.78773
2	C	0.83442
3	O	-0.58796
4	C	0.31364
5	C	-0.20781
6	C	-0.17569
7	C	-0.23973
8	C	-0.20414
9	C	-0.25938
10	H	0.25986
11	H	0.24726
12	H	0.24775
13	H	0.26971
14	C	0.81514
15	O	-0.70607
16	H	0.50263
17	O	-0.57803
18	O	-0.54679
19	H	0.26918
20	H	0.26758
21	H	0.26616

Natural Atomic Orbitals

Display Range		- / 211
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994230	-10.223681650 Hartree
2	C1 Val(2s)	1.144676354	-0.244178632 Hartree
3	C1 Ryd(3s)	0.000305027	1.316276892 Hartree
4	C1 Ryd(4s)	0.000026381	4.180512361 Hartree
5	C1 Val(2p)	1.159633684	-0.121318426 Hartree
6	C1 Ryd(3p)	0.001455106	0.571033441 Hartree
7	C1 Val(2p)	1.218369166	-0.127152339 Hartree
8	C1 Ryd(3p)	0.000781357	0.582572122 Hartree
9	C1 Val(2p)	1.257316991	-0.129705858 Hartree
10	C1 Ryd(3p)	0.000916433	0.613814161 Hartree
11	C1 Ryd(3d)	0.000940473	2.034622169 Hartree
12	C1 Ryd(3d)	0.000661345	1.933839900 Hartree
13	C1 Ryd(3d)	0.000440062	1.920385368 Hartree
14	C1 Ryd(3d)	0.000847459	2.048543168 Hartree
15	C1 Ryd(3d)	0.001361548	2.131811057 Hartree
16	C2 Cor(1s)	1.999995903	-10.353891384 Hartree
17	C2 Val(2s)	0.797665401	-0.148377924 Hartree
18	C2 Ryd(3s)	0.003810102	1.365385899 Hartree
19	C2 Ryd(4s)	0.000357257	3.339808003 Hartree
20	C2 Val(2p)	0.813094670	-0.050242046 Hartree
21	C2 Ryd(3p)	0.004391294	0.787898646 Hartree
22	C2 Val(2p)	0.783179468	-0.055317037 Hartree
23	C2 Ryd(3p)	0.012233250	0.682553760 Hartree
24	C2 Val(2p)	0.729047009	-0.058194047 Hartree
25	C2 Ryd(3p)	0.011326171	0.614034315 Hartree
26	C2 Ryd(3d)	0.002660380	2.276769227 Hartree
27	C2 Ryd(3d)	0.002708243	2.215538155 Hartree
28	C2 Ryd(3d)	0.000958311	2.411511558 Hartree
29	C2 Ryd(3d)	0.001793382	2.203048104 Hartree
30	C2 Ryd(3d)	0.002356525	2.183721304 Hartree
31	O3 Cor(1s)	1.999997637	-19.235216003 Hartree
32	O3 Val(2s)	1.611229493	-0.765336511 Hartree
33	O3 Ryd(3s)	0.001255368	1.990148050 Hartree
34	O3 Ryd(4s)	0.000072710	3.902063155 Hartree
35	O3 Val(2p)	1.425927909	-0.346800204 Hartree
36	O3 Ryd(3p)	0.000894817	1.467842627 Hartree
37	O3 Val(2p)	1.786095396	-0.370878011 Hartree
38	O3 Ryd(3p)	0.001670097	1.340173485 Hartree
39	O3 Val(2p)	1.753302362	-0.368371763 Hartree
40	O3 Ryd(3p)	0.001130795	1.071552727 Hartree
41	O3 Ryd(3d)	0.001144056	2.260922863 Hartree
42	O3 Ryd(3d)	0.001425067	2.232138824 Hartree
43	O3 Ryd(3d)	0.001415904	1.930455796 Hartree
44	O3 Ryd(3d)	0.000827620	2.260525617 Hartree
45	O3 Ryd(3d)	0.001572794	1.988792106 Hartree
46	C4 Cor(1s)	1.999995054	-10.281149270 Hartree
47	C4 Val(2s)	0.838855502	-0.101024964 Hartree
48	C4 Ryd(3s)	0.001135864	1.160193743 Hartree
49	C4 Ryd(4s)	0.000119053	4.119464470 Hartree
50	C4 Val(2p)	0.780773998	-0.024349731 Hartree
51	C4 Ryd(3p)	0.005964336	1.076895339 Hartree
52	C4 Val(2p)	1.037532052	-0.034306728 Hartree
53	C4 Ryd(3p)	0.003957372	0.954159109 Hartree
54	C4 Val(2p)	1.010613499	-0.138704633 Hartree
55	C4 Ryd(3p)	0.002176483	0.659781670 Hartree
56	C4 Ryd(3d)	0.001515779	2.449004014 Hartree
57	C4 Ryd(3d)	0.001004282	2.007992459 Hartree
58	C4 Ryd(3d)	0.000780984	1.961235760 Hartree
59	C4 Ryd(3d)	0.001329647	2.434064771 Hartree
60	C4 Ryd(3d)	0.000604376	2.286478845 Hartree
61	C5 Cor(1s)	1.999996513	-10.223408274 Hartree
62	C5 Val(2s)	0.927160221	-0.103848470 Hartree
63	C5 Ryd(3s)	0.001167915	1.084483326 Hartree
64	C5 Ryd(4s)	0.000087935	4.225265399 Hartree
65	C5 Val(2p)	1.100524335	-0.043967603 Hartree
66	C5 Ryd(3p)	0.004710265	1.086108217 Hartree
67	C5 Val(2p)	1.107253992	-0.062536716 Hartree
68	C5 Ryd(3p)	0.004531218	1.327611078 Hartree
69	C5 Val(2p)	1.058248727	-0.125744148 Hartree
70	C5 Ryd(3p)	0.000981632	0.722224546 Hartree
71	C5 Ryd(3d)	0.000825209	2.467756234 Hartree
72	C5 Ryd(3d)	0.000592349	1.965868620 Hartree
73	C5 Ryd(3d)	0.000382348	1.908408051 Hartree
74	C5 Ryd(3d)	0.000787411	2.411067230 Hartree
75	C5 Ryd(3d)	0.000557560	2.271267118 Hartree
76	C6 Cor(1s)	1.999996299	-10.210029089 Hartree
77	C6 Val(2s)	0.964943100	-0.101465887 Hartree
78	C6 Ryd(3s)	0.000635183	1.210353676 Hartree
79	C6 Ryd(4s)	0.000062354	4.050582420 Hartree
80	C6 Val(2p)	1.133212733	-0.041310722 Hartree
81	C6 Ryd(3p)	0.004734470	0.931847340 Hartree
82	C6 Val(2p)	1.116205397	-0.026075369 Hartree
83	C6 Ryd(3p)	0.004880447	0.965775973 Hartree
84	C6 Val(2p)	0.946873726	-0.113085013 Hartree
85	C6 Ryd(3p)	0.000684743	0.632609012 Hartree
86	C6 Ryd(3d)	0.000989853	2.350448111 Hartree
87	C6 Ryd(3d)	0.000459007	1.892103345 Hartree
88	C6 Ryd(3d)	0.000540771	1.897124595 Hartree
89	C6 Ryd(3d)	0.000779168	2.379696291 Hartree
90	C6 Ryd(3d)	0.000692798	2.200762372 Hartree
91	C7 Cor(1s)	1.999996295	-10.208465009 Hartree
92	C7 Val(2s)	0.968717525	-0.108309692 Hartree
93	C7 Ryd(3s)	0.000494115	1.315686528 Hartree
94	C7 Ryd(4s)	0.000050716	3.935043843 Hartree
95	C7 Val(2p)	1.175824747	-0.053997162 Hartree
96	C7 Ryd(3p)	0.004672958	1.050169120 Hartree
97	C7 Val(2p)	1.078648882	-0.017336971 Hartree
98	C7 Ryd(3p)	0.004196905	0.742160897 Hartree
99	C7 Val(2p)	1.002907639	-0.115136058 Hartree
100	C7 Ryd(3p)	0.000755907	0.619596044 Hartree
101	C7 Ryd(3d)	0.000926032	2.336618321 Hartree
102	C7 Ryd(3d)	0.000442976	1.853501490 Hartree
103	C7 Ryd(3d)	0.000490767	1.936618064 Hartree
104	C7 Ryd(3d)	0.000899643	2.343596310 Hartree
105	C7 Ryd(3d)	0.000705755	2.200156165 Hartree
106	C8 Cor(1s)	1.999996324	-10.216248800 Hartree
107	C8 Val(2s)	0.970804457	-0.114876755 Hartree
108	C8 Ryd(3s)	0.000473377	1.305365986 Hartree
109	C8 Ryd(4s)	0.000050730	3.931606661 Hartree
110	C8 Val(2p)	1.050807207	-0.016919393 Hartree
111	C8 Ryd(3p)	0.003881973	0.684606689 Hartree
112	C8 Val(2p)	1.197893267	-0.062355821 Hartree
113	C8 Ryd(3p)	0.005048139	1.108211401 Hartree
114	C8 Val(2p)	0.970972312	-0.117614306 Hartree
115	C8 Ryd(3p)	0.000672406	0.611531456 Hartree
116	C8 Ryd(3d)	0.000789987	2.344057261 Hartree
117	C8 Ryd(3d)	0.000581136	1.980201500 Hartree
118	C8 Ryd(3d)	0.000394852	1.806655851 Hartree
119	C8 Ryd(3d)	0.001050573	2.324300437 Hartree
120	C8 Ryd(3d)	0.000727387	2.189456642 Hartree
121	C9 Cor(1s)	1.999996255	-10.214486905 Hartree
122	C9 Val(2s)	0.968095811	-0.113341798 Hartree
123	C9 Ryd(3s)	0.000706029	1.200083542 Hartree
124	C9 Ryd(4s)	0.000065451	4.058478344 Hartree
125	C9 Val(2p)	1.159135490	-0.054276866 Hartree
126	C9 Ryd(3p)	0.004192619	1.008432152 Hartree
127	C9 Val(2p)	1.104123377	-0.040749172 Hartree
128	C9 Ryd(3p)	0.004173450	0.837788881 Hartree
129	C9 Val(2p)	1.014388644	-0.122970884 Hartree
130	C9 Ryd(3p)	0.000925556	0.637474092 Hartree
131	C9 Ryd(3d)	0.000838344	2.354842167 Hartree
132	C9 Ryd(3d)	0.000544249	1.878198666 Hartree
133	C9 Ryd(3d)	0.000523882	1.899640984 Hartree
134	C9 Ryd(3d)	0.000925660	2.351771727 Hartree
135	C9 Ryd(3d)	0.000740542	2.200093453 Hartree
136	H10 Val(1s)	0.739256036	0.096988664 Hartree
137	H10 Ryd(2s)	0.000884148	0.590604802 Hartree
138	H11 Val(1s)	0.751988103	0.094960316 Hartree
139	H11 Ryd(2s)	0.000748330	0.559365518 Hartree
140	H12 Val(1s)	0.751531510	0.099774211 Hartree
141	H12 Ryd(2s)	0.000723299	0.562915313 Hartree
142	H13 Val(1s)	0.728664463	0.121284777 Hartree
143	H13 Ryd(2s)	0.001628763	0.611122892 Hartree
144	C14 Cor(1s)	1.999996154	-10.320381867 Hartree
145	C14 Val(2s)	0.771044946	-0.096396357 Hartree
146	C14 Ryd(3s)	0.004998916	1.473259893 Hartree
147	C14 Ryd(4s)	0.000405949	3.147594143 Hartree
148	C14 Val(2p)	0.710486046	0.027419755 Hartree
149	C14 Ryd(3p)	0.011778070	0.800721843 Hartree
150	C14 Val(2p)	0.877596004	0.007692862 Hartree
151	C14 Ryd(3p)	0.012082077	0.728039745 Hartree
152	C14 Val(2p)	0.782990110	-0.102771508 Hartree
153	C14 Ryd(3p)	0.002346642	0.609221448 Hartree
154	C14 Ryd(3d)	0.002539310	2.480764412 Hartree
155	C14 Ryd(3d)	0.002394583	2.254626961 Hartree
156	C14 Ryd(3d)	0.001221496	2.031026336 Hartree
157	C14 Ryd(3d)	0.003743319	2.490423294 Hartree
158	C14 Ryd(3d)	0.001235985	2.264685457 Hartree
159	O15 Cor(1s)	1.999997678	-19.184482380 Hartree
160	O15 Val(2s)	1.674902298	-0.745323387 Hartree
161	O15 Ryd(3s)	0.000848242	1.969501393 Hartree
162	O15 Ryd(4s)	0.000084168	3.842144083 Hartree
163	O15 Val(2p)	1.493707239	-0.304217666 Hartree
164	O15 Ryd(3p)	0.001365633	1.268017157 Hartree
165	O15 Val(2p)	1.760269950	-0.333683611 Hartree
166	O15 Ryd(3p)	0.000954456	1.216542787 Hartree
167	O15 Val(2p)	1.761826317	-0.316573671 Hartree
168	O15 Ryd(3p)	0.000878341	1.028809559 Hartree
169	O15 Ryd(3d)	0.003642644	2.380431401 Hartree
170	O15 Ryd(3d)	0.000707292	2.020933431 Hartree
171	O15 Ryd(3d)	0.002892974	1.880386986 Hartree
172	O15 Ryd(3d)	0.002337731	2.053229514 Hartree
173	O15 Ryd(3d)	0.001653120	2.016231105 Hartree
174	H16 Val(1s)	0.494841209	0.141036372 Hartree
175	H16 Ryd(2s)	0.002531237	0.755863440 Hartree
176	O17 Cor(1s)	1.999997707	-19.128065605 Hartree
177	O17 Val(2s)	1.703844040	-0.656413430 Hartree
178	O17 Ryd(3s)	0.000750302	2.133411693 Hartree
179	O17 Ryd(4s)	0.000065219	3.514373263 Hartree
180	O17 Val(2p)	1.637382406	-0.258057448 Hartree
181	O17 Ryd(3p)	0.000860181	1.264525594 Hartree
182	O17 Val(2p)	1.761582818	-0.250485567 Hartree
183	O17 Ryd(3p)	0.001073826	1.261729280 Hartree
184	O17 Val(2p)	1.457706603	-0.236841793 Hartree
185	O17 Ryd(3p)	0.000654257	1.071766180 Hartree
186	O17 Ryd(3d)	0.003819416	2.329231152 Hartree
187	O17 Ryd(3d)	0.002810599	2.082346076 Hartree
188	O17 Ryd(3d)	0.001840088	1.958152493 Hartree
189	O17 Ryd(3d)	0.003880514	2.132161550 Hartree
190	O17 Ryd(3d)	0.001761953	2.016841857 Hartree
191	O18 Cor(1s)	1.999997731	-19.172616829 Hartree
192	O18 Val(2s)	1.700155888	-0.694579781 Hartree
193	O18 Ryd(3s)	0.000566321	1.920189739 Hartree
194	O18 Ryd(4s)	0.000058731	3.539456446 Hartree
195	O18 Val(2p)	1.802672008	-0.282373819 Hartree
196	O18 Ryd(3p)	0.001593595	1.147311853 Hartree
197	O18 Val(2p)	1.519905281	-0.296420548 Hartree
198	O18 Ryd(3p)	0.000338230	1.172535141 Hartree
199	O18 Val(2p)	1.505850730	-0.293104520 Hartree
200	O18 Ryd(3p)	0.000433949	1.136511966 Hartree
201	O18 Ryd(3d)	0.002293645	1.973171727 Hartree
202	O18 Ryd(3d)	0.002084766	1.930893513 Hartree
203	O18 Ryd(3d)	0.004668507	2.402374593 Hartree
204	O18 Ryd(3d)	0.002532354	2.018326302 Hartree
205	O18 Ryd(3d)	0.003641760	1.963052417 Hartree
206	H19 Val(1s)	0.730074015	0.084075114 Hartree
207	H19 Ryd(2s)	0.000744639	0.621450284 Hartree
208	H20 Val(1s)	0.731619141	0.064549740 Hartree
209	H20 Ryd(2s)	0.000798937	0.639247053 Hartree
210	H21 Val(1s)	0.733074363	0.066584228 Hartree
211	H21 Ryd(2s)	0.000769380	0.619339774 Hartree

Natural Hybrid Orbitals

Display Range		- / 211
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994230	-10.223681650 Hartree
2	CR(1)C2 s(100.00%)	1.999995903	-10.353891384 Hartree
3	CR(1)O3 s(100.00%)	1.999997637	-19.235216003 Hartree
4	CR(1)C4 s(100.00%)	1.999995054	-10.281149270 Hartree
5	CR(1)C5 s(100.00%)	1.999996513	-10.223408274 Hartree
6	CR(1)C6 s(100.00%)	1.999996299	-10.210029089 Hartree
7	CR(1)C7 s(100.00%)	1.999996295	-10.208465009 Hartree
8	CR(1)C8 s(100.00%)	1.999996324	-10.216248800 Hartree
9	CR(1)C9 s(100.00%)	1.999996255	-10.214486905 Hartree
10	CR(1)C14 s(100.00%)	1.999996154	-10.320381867 Hartree
11	CR(1)O15 s(100.00%)	1.999997678	-19.184482380 Hartree
12	CR(1)O17 s(100.00%)	1.999997707	-19.128065605 Hartree
13	CR(1)O18 s(100.00%)	1.999997731	-19.172616829 Hartree
14	LP(1)O3 s(36.77%)p1.72(63.18%)d0.00(0.06%)	1.932364726	-0.532366426 Hartree
15	LP(2)O3 s(0.30%)p99.99(99.62%)d0.25(0.07%)	1.815034538	-0.366672215 Hartree
16	LP(1)O15 s(42.10%)p1.37(57.81%)d0.00(0.10%)	1.973914609	-0.505638607 Hartree
17	LP(2)O15 s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.810494191	-0.320920613 Hartree
18	LP(1)O17 s(58.59%)p0.71(41.36%)d0.00(0.05%)	1.978938267	-0.539386284 Hartree
19	LP(2)O17 s(0.02%)p99.99(99.75%)d10.26(0.22%)	1.840205588	-0.245213552 Hartree
20	LP(1)O18 s(57.40%)p0.74(42.54%)d0.00(0.06%)	1.975914729	-0.572559992 Hartree
21	LP(2)O18 s(0.06%)p99.99(99.70%)d3.63(0.24%)	1.827560657	-0.285717019 Hartree
22	BD(1)C1(C2) 1s(26.11%)p2.83(73.82%)d0.00(0.08%)	1.032221492	-0.126095907 Hartree
23	BD(1)C2(C1) 2s(40.22%)p1.49(59.72%)d0.00(0.06%)	1.003478345	-0.129461295 Hartree
24	BD(1)C1(H19) 1s(25.27%)p2.95(74.65%)d0.00(0.08%)	1.258745271	-0.156203878 Hartree
25	BD(1)H19(C1) 19s(100.00%)	0.730073981	0.084204197 Hartree
26	BD(1)C1(H20) 1s(24.16%)p3.14(75.76%)d0.00(0.08%)	1.245928745	-0.161582321 Hartree
27	BD(1)H20(C1) 20s(100.00%)	0.731618893	0.064891897 Hartree
28	BD(1)C1(H21) 1s(24.46%)p3.09(75.46%)d0.00(0.08%)	1.247710629	-0.160533315 Hartree
29	BD(1)H21(C1) 21s(100.00%)	0.733074053	0.066965746 Hartree
30	BD(1)C2(O3) 2s(25.34%)p2.94(74.39%)d0.01(0.26%)	0.676792981	-0.050655557 Hartree
31	BD(1)O3(C2) 3s(30.20%)p2.31(69.69%)d0.00(0.11%)	1.446701362	-0.477807853 Hartree
32	BD(1)C2(O18) 2s(34.44%)p1.90(65.40%)d0.00(0.16%)	0.686676008	0.068634648 Hartree
33	BD(1)O18(C2) 18s(42.50%)p1.34(57.12%)d0.01(0.38%)	1.329697695	-0.433007473 Hartree
34	BD(2)C2(O18) 2s(0.02%)p99.99(99.72%)d14.05(0.26%)	0.761696254	-0.154753311 Hartree
35	BD(2)O18(C2) 18s(0.01%)p1.00(99.67%)d0.00(0.32%)	1.411272294	-0.273485842 Hartree
36	BD(1)O3(C4) 3s(32.69%)p2.06(67.20%)d0.00(0.11%)	1.388349831	-0.472381142 Hartree
37	BD(1)C4(O3) 4s(22.88%)p3.36(76.92%)d0.01(0.19%)	0.642022047	-0.050603561 Hartree
38	BD(1)C4(C5) 4s(37.90%)p1.64(62.04%)d0.00(0.06%)	0.994319713	-0.040975039 Hartree
39	BD(1)C5(C4) 5s(34.95%)p1.86(64.99%)d0.00(0.06%)	1.012071687	-0.046105001 Hartree
40	BD(2)C4(C5) 4s(0.01%)p99.99(99.95%)d3.12(0.03%)	1.018680075	-0.144448743 Hartree
41	BD(2)C5(C4) 5s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.059581195	-0.127615985 Hartree
42	BD(1)C4(C9) 4s(39.06%)p1.56(60.90%)d0.00(0.05%)	1.016339975	-0.048117817 Hartree
43	BD(1)C9(C4) 9s(34.18%)p1.92(65.74%)d0.00(0.08%)	0.987056313	-0.027004085 Hartree
44	BD(1)C5(C6) 5s(34.72%)p1.88(65.24%)d0.00(0.05%)	1.026022015	-0.035498009 Hartree
45	BD(1)C6(C5) 6s(34.31%)p1.91(65.62%)d0.00(0.07%)	0.960682521	-0.008585808 Hartree
46	BD(1)C5(C14) 5s(30.29%)p2.30(69.66%)d0.00(0.05%)	1.098031835	-0.117368583 Hartree
47	BD(1)C14(C5) 14s(38.17%)p1.62(61.77%)d0.00(0.07%)	0.962882316	-0.081021319 Hartree
48	BD(1)C6(C7) 6s(36.06%)p1.77(63.87%)d0.00(0.06%)	1.000401693	-0.012060734 Hartree
49	BD(1)C7(C6) 7s(35.39%)p1.82(64.55%)d0.00(0.07%)	0.994426954	-0.010281611 Hartree
50	BD(2)C6(C7) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.938727108	-0.114675976 Hartree
51	BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.998797507	-0.118832565 Hartree
52	BD(1)C6(H13) 6s(29.56%)p2.38(70.37%)d0.00(0.07%)	1.266105871	-0.128862014 Hartree
53	BD(1)H13(C6) 13s(100.00%)	0.728654284	0.123343380 Hartree
54	BD(1)C7(C8) 7s(35.04%)p1.85(64.89%)d0.00(0.07%)	0.994963629	-0.017062786 Hartree
55	BD(1)C8(C7) 8s(35.55%)p1.81(64.39%)d0.00(0.06%)	1.001779041	-0.020720113 Hartree
56	BD(1)C7(H12) 7s(29.50%)p2.39(70.43%)d0.00(0.07%)	1.243455339	-0.130651670 Hartree
57	BD(1)H12(C7) 12s(100.00%)	0.751529814	0.100588311 Hartree
58	BD(1)C8(C9) 8s(35.13%)p1.85(64.81%)d0.00(0.07%)	0.984290656	-0.016508407 Hartree
59	BD(1)C9(C8) 9s(35.94%)p1.78(63.99%)d0.00(0.06%)	1.005343731	-0.022748877 Hartree
60	BD(2)C8(C9) 8s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.967100739	-0.121536634 Hartree
61	BD(2)C9(C8) 9s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.007088011	-0.124579971 Hartree
62	BD(1)C8(H11) 8s(29.25%)p2.42(70.67%)d0.00(0.07%)	1.242697389	-0.134934941 Hartree
63	BD(1)H11(C8) 11s(100.00%)	0.751986333	0.095792158 Hartree
64	BD(1)C9(H10) 9s(29.80%)p2.35(70.13%)d0.00(0.07%)	1.251230685	-0.139435548 Hartree
65	BD(1)H10(C9) 10s(100.00%)	0.739254114	0.097872343 Hartree
66	BD(1)C14(O15) 14s(27.76%)p2.59(72.02%)d0.01(0.22%)	0.698292868	-0.017682611 Hartree
67	BD(1)O15(C14) 15s(33.00%)p2.03(66.83%)d0.01(0.18%)	1.390052413	-0.430081773 Hartree
68	BD(1)C14(O17) 14s(33.83%)p1.95(66.01%)d0.00(0.15%)	0.696035956	0.095318712 Hartree
69	BD(1)O17(C14) 17s(41.28%)p1.41(58.38%)d0.01(0.35%)	1.316367262	-0.380087601 Hartree
70	BD(2)C14(O17) 14s(0.09%)p99.99(99.66%)d2.99(0.25%)	0.791738354	-0.119976730 Hartree
71	BD(2)O17(C14) 17s(0.09%)p99.99(99.61%)d3.22(0.29%)	1.439792401	-0.233746781 Hartree
72	BD(1)O15(H16) 15s(24.86%)p3.01(74.91%)d0.01(0.23%)	1.528985203	-0.443165255 Hartree
73	BD(1)H16(O15) 16s(100.00%)	0.494724872	0.150566905 Hartree
74	RY(1)C1 s(1.30%)p74.67(97.10%)d1.23(1.60%)	0.001907210	0.686237694 Hartree
75	RY(2)C1 s(33.69%)p1.39(46.74%)d0.58(19.57%)	0.000579464	1.109970165 Hartree
76	RY(3)C1 s(0.12%)p99.99(58.75%)d99.99(41.13%)	0.000376450	1.198471187 Hartree
77	RY(4)C1 s(35.76%)p0.38(13.56%)d1.42(50.67%)	0.000145318	1.714406959 Hartree
78	RY(5)C1 s(15.16%)p2.28(34.55%)d3.32(50.29%)	0.000060144	1.755501757 Hartree
79	RY(6)C1 s(8.67%)p1.55(13.41%)d8.99(77.92%)	0.000028458	1.961902706 Hartree
80	RY(7)C1 s(12.78%)p0.18(2.29%)d6.64(84.93%)	0.000015211	2.084773750 Hartree
81	RY(8)C1 s(52.24%)p0.35(18.05%)d0.57(29.71%)	0.000010524	2.733078693 Hartree
82	RY(9)C1 s(34.05%)p0.46(15.60%)d1.48(50.35%)	0.000001787	1.939161070 Hartree
83	RY(10)C1 s(6.24%)p0.04(0.25%)d14.99(93.51%)	0.000000684	2.131966823 Hartree
84	RY(1)C2 s(7.58%)p12.09(91.71%)d0.09(0.71%)	0.020205447	0.717413579 Hartree
85	RY(2)C2 s(8.31%)p5.30(44.04%)d5.74(47.65%)	0.007924464	1.599139904 Hartree
86	RY(3)C2 s(6.07%)p4.49(27.25%)d10.98(66.67%)	0.002690886	1.971368534 Hartree
87	RY(4)C2 s(2.53%)p4.42(11.19%)d34.08(86.28%)	0.002658260	2.016761876 Hartree
88	RY(5)C2 s(1.63%)p44.04(71.60%)d16.47(26.78%)	0.001741828	0.993244703 Hartree
89	RY(6)C2 s(0.89%)p9.93(8.84%)d99.99(90.27%)	0.000950734	2.213243383 Hartree
90	RY(7)C2 s(73.77%)p0.23(16.76%)d0.13(9.47%)	0.000342032	2.793883945 Hartree
91	RY(8)C2 s(73.48%)p0.08(5.95%)d0.28(20.57%)	0.000253469	2.064903914 Hartree
92	RY(9)C2 s(18.56%)p1.24(22.92%)d3.15(58.51%)	0.000166982	1.432699493 Hartree
93	RY(10)C2 s(7.16%)p0.07(0.49%)d12.89(92.34%)	0.000003774	2.231714102 Hartree
94	RY(1)O3 s(43.64%)p1.16(50.50%)d0.13(5.86%)	0.002465029	1.391436192 Hartree
95	RY(2)O3 s(0.03%)p99.99(94.33%)d99.99(5.64%)	0.001691119	1.198505161 Hartree
96	RY(3)O3 s(12.87%)p4.43(56.97%)d2.34(30.16%)	0.000709040	1.780784687 Hartree
97	RY(4)O3 s(25.00%)p0.79(19.74%)d2.21(55.27%)	0.000262269	2.007580891 Hartree
98	RY(5)O3 s(6.93%)p0.66(4.59%)d12.77(88.48%)	0.000182710	2.137449167 Hartree
99	RY(6)O3 s(16.34%)p2.11(34.48%)d3.01(49.17%)	0.000101906	1.786441482 Hartree
100	RY(7)O3 s(5.72%)p2.68(15.31%)d13.80(78.96%)	0.000042296	2.223216891 Hartree
101	RY(8)O3 s(49.39%)p0.06(3.14%)d0.96(47.48%)	0.000035854	2.801534277 Hartree
102	RY(9)O3 s(0.43%)p33.97(14.55%)d99.99(85.02%)	0.000015999	1.997237628 Hartree
103	RY(10)O3 s(39.70%)p0.17(6.69%)d1.35(53.61%)	0.000007709	3.118270019 Hartree
104	RY(1)C4 s(0.24%)p99.99(91.61%)d34.62(8.16%)	0.005539287	1.210065186 Hartree
105	RY(2)C4 s(2.80%)p33.88(94.92%)d0.81(2.28%)	0.003975629	0.957386732 Hartree
106	RY(3)C4 s(26.29%)p1.89(49.79%)d0.91(23.91%)	0.001653667	1.211327530 Hartree
107	RY(4)C4 s(32.48%)p0.60(19.60%)d1.48(47.92%)	0.001334482	1.641899790 Hartree
108	RY(5)C4 s(1.11%)p15.77(17.42%)d73.72(81.47%)	0.001019923	1.784139206 Hartree
109	RY(6)C4 s(0.19%)p78.80(14.95%)d99.99(84.86%)	0.000825166	1.768629913 Hartree
110	RY(7)C4 s(10.25%)p0.61(6.26%)d8.14(83.49%)	0.000394731	2.038226305 Hartree
111	RY(8)C4 s(28.62%)p0.17(4.87%)d2.32(66.51%)	0.000150698	2.029835983 Hartree
112	RY(9)C4 s(88.25%)p0.00(0.37%)d0.13(11.39%)	0.000083800	4.024730078 Hartree
113	RY(10)C4 s(9.92%)p0.04(0.40%)d9.05(89.69%)	0.000024032	2.428788562 Hartree
114	RY(1)C5 s(2.12%)p45.08(95.76%)d1.00(2.12%)	0.004957080	1.156616220 Hartree
115	RY(2)C5 s(2.33%)p39.71(92.64%)d2.16(5.03%)	0.004431629	1.435552838 Hartree
116	RY(3)C5 s(32.86%)p0.99(32.59%)d1.05(34.55%)	0.000890569	1.294715620 Hartree
117	RY(4)C5 s(38.92%)p0.08(3.06%)d1.49(58.02%)	0.000698252	1.596763283 Hartree
118	RY(5)C5 s(9.86%)p6.63(65.30%)d2.52(24.85%)	0.000549251	1.056091395 Hartree
119	RY(6)C5 s(0.30%)p4.64(1.38%)d99.99(98.33%)	0.000261485	1.860198933 Hartree
120	RY(7)C5 s(13.13%)p0.17(2.23%)d6.45(84.64%)	0.000179820	2.250923382 Hartree
121	RY(8)C5 s(80.96%)p0.01(1.10%)d0.22(17.93%)	0.000083373	3.866857940 Hartree
122	RY(9)C5 s(15.18%)p0.40(6.08%)d5.19(78.75%)	0.000049828	2.569794520 Hartree
123	RY(10)C5 s(4.38%)p0.00(0.02%)d21.84(95.61%)	0.000003099	2.373036331 Hartree
124	RY(1)C6 s(0.05%)p99.99(95.49%)d84.83(4.45%)	0.005140262	1.248144839 Hartree
125	RY(2)C6 s(0.05%)p99.99(97.81%)d41.42(2.14%)	0.003063228	0.792312524 Hartree
126	RY(3)C6 s(0.11%)p99.99(27.91%)d99.99(71.98%)	0.000704471	1.557573964 Hartree
127	RY(4)C6 s(0.05%)p99.99(65.12%)d99.99(34.83%)	0.000427620	1.040405771 Hartree
128	RY(5)C6 s(84.00%)p0.01(0.50%)d0.18(15.50%)	0.000252739	1.218053321 Hartree
129	RY(6)C6 s(14.90%)p0.06(0.86%)d5.65(84.24%)	0.000104515	2.209794499 Hartree
130	RY(7)C6 s(80.14%)p0.01(1.01%)d0.24(18.84%)	0.000038181	3.785239139 Hartree
131	RY(8)C6 s(15.16%)p0.30(4.61%)d5.29(80.23%)	0.000025849	2.536718128 Hartree
132	RY(9)C6 s(0.09%)p72.35(6.73%)d99.99(93.18%)	0.000014850	1.738245710 Hartree
133	RY(10)C6 s(5.50%)p0.03(0.14%)d17.16(94.36%)	0.000004842	2.367062783 Hartree
134	RY(1)C7 s(0.11%)p99.99(92.28%)d68.54(7.61%)	0.004487758	1.264297405 Hartree
135	RY(2)C7 s(0.19%)p99.99(98.81%)d5.34(1.00%)	0.002314592	0.701450110 Hartree
136	RY(3)C7 s(0.00%)p1.00(5.02%)d18.91(94.98%)	0.000564057	1.864617044 Hartree
137	RY(4)C7 s(0.07%)p99.99(85.72%)d99.99(14.21%)	0.000415625	0.754855693 Hartree
138	RY(5)C7 s(57.18%)p0.02(0.99%)d0.73(41.83%)	0.000132772	1.570502106 Hartree
139	RY(6)C7 s(43.09%)p0.01(0.34%)d1.31(56.57%)	0.000120592	1.827701241 Hartree
140	RY(7)C7 s(96.65%)p0.00(0.11%)d0.03(3.24%)	0.000045644	4.148728100 Hartree
141	RY(8)C7 s(0.44%)p13.67(6.05%)d99.99(93.51%)	0.000004505	2.087488411 Hartree
142	RY(9)C7 s(0.79%)p9.23(7.28%)d99.99(91.93%)	0.000002503	1.980265680 Hartree
143	RY(10)C7 s(1.55%)p2.30(3.57%)d61.20(94.88%)	0.000003091	2.115289741 Hartree
144	RY(1)C8 s(0.26%)p99.99(92.05%)d29.04(7.68%)	0.004557262	1.266222262 Hartree
145	RY(2)C8 s(0.05%)p99.99(99.03%)d19.09(0.92%)	0.002337420	0.697262468 Hartree
146	RY(3)C8 s(0.09%)p12.67(1.14%)d99.99(98.77%)	0.000686196	1.913926526 Hartree
147	RY(4)C8 s(1.45%)p60.65(88.09%)d7.20(10.46%)	0.000385777	0.707322621 Hartree
148	RY(5)C8 s(76.63%)p0.02(1.32%)d0.29(22.05%)	0.000144949	1.291524995 Hartree
149	RY(6)C8 s(20.99%)p0.05(1.09%)d3.71(77.92%)	0.000110436	2.047312896 Hartree
150	RY(7)C8 s(98.00%)p0.00(0.03%)d0.02(1.97%)	0.000043104	4.187404524 Hartree
151	RY(8)C8 s(0.07%)p97.96(7.13%)d99.99(92.79%)	0.000007635	2.118359248 Hartree
152	RY(9)C8 s(0.60%)p14.08(8.38%)d99.99(91.02%)	0.000005409	1.805173265 Hartree
153	RY(10)C8 s(1.93%)p0.99(1.91%)d49.91(96.16%)	0.000001791	2.233418901 Hartree
154	RY(1)C9 s(0.32%)p99.99(92.85%)d21.32(6.83%)	0.003840827	1.247581396 Hartree
155	RY(2)C9 s(2.12%)p45.63(96.94%)d0.44(0.93%)	0.002977905	0.755435958 Hartree
156	RY(3)C9 s(1.10%)p79.74(87.91%)d9.97(10.99%)	0.000791503	0.741185036 Hartree
157	RY(4)C9 s(2.81%)p0.74(2.08%)d33.79(95.10%)	0.000589215	1.864089698 Hartree
158	RY(5)C9 s(87.29%)p0.03(2.99%)d0.11(9.73%)	0.000245769	1.129450673 Hartree
159	RY(6)C9 s(5.57%)p0.55(3.07%)d16.40(91.36%)	0.000124411	2.219700807 Hartree
160	RY(7)C9 s(80.22%)p0.02(1.23%)d0.23(18.55%)	0.000050499	3.858635054 Hartree
161	RY(8)C9 s(8.29%)p0.68(5.60%)d10.39(86.12%)	0.000021638	2.100808497 Hartree
162	RY(9)C9 s(10.27%)p0.68(6.96%)d8.06(82.77%)	0.000013528	2.198600648 Hartree
163	RY(10)C9 s(2.09%)p0.26(0.55%)d46.65(97.36%)	0.000005069	2.293746001 Hartree
164	RY(1)H10 s(100.00%)	0.000886070	0.589721123 Hartree
165	RY(1)H11 s(100.00%)	0.000750099	0.558533676 Hartree
166	RY(1)H12 s(100.00%)	0.000724994	0.562101213 Hartree
167	RY(1)H13 s(100.00%)	0.001638942	0.609064289 Hartree
168	RY(1)C14 s(15.78%)p5.33(84.10%)d0.01(0.12%)	0.015982446	0.848933004 Hartree
169	RY(2)C14 s(2.07%)p33.21(68.90%)d13.99(29.03%)	0.010501991	1.259607430 Hartree
170	RY(3)C14 s(0.29%)p1.39(0.41%)d99.99(99.30%)	0.003543827	2.117664074 Hartree
171	RY(4)C14 s(3.20%)p7.49(24.01%)d22.71(72.78%)	0.002846736	2.102422856 Hartree
172	RY(5)C14 s(26.27%)p0.39(10.27%)d2.42(63.46%)	0.001673198	1.989466480 Hartree
173	RY(6)C14 s(0.87%)p26.90(23.47%)d86.73(75.66%)	0.000930770	1.625811129 Hartree
174	RY(7)C14 s(74.68%)p0.03(2.39%)d0.31(22.93%)	0.000231789	1.890616848 Hartree
175	RY(8)C14 s(65.12%)p0.19(12.69%)d0.34(22.19%)	0.000106486	3.077454464 Hartree
176	RY(9)C14 s(5.37%)p13.66(73.29%)d3.98(21.35%)	0.000093046	1.049849873 Hartree
177	RY(10)C14 s(6.49%)p0.16(1.02%)d14.24(92.49%)	0.000003668	2.277844075 Hartree
178	RY(1)O15 s(70.73%)p0.22(15.22%)d0.20(14.05%)	0.000946713	2.003122752 Hartree
179	RY(2)O15 s(0.82%)p99.99(89.51%)d11.87(9.68%)	0.000775638	1.008633390 Hartree
180	RY(3)O15 s(8.09%)p10.23(82.78%)d1.13(9.13%)	0.000738409	1.249526221 Hartree
181	RY(4)O15 s(9.26%)p8.53(78.95%)d1.27(11.79%)	0.000089366	1.495546757 Hartree
182	RY(5)O15 s(16.48%)p0.52(8.65%)d4.54(74.87%)	0.000026748	2.011804680 Hartree
183	RY(6)O15 s(2.24%)p1.43(3.20%)d42.22(94.56%)	0.000020959	1.799322716 Hartree
184	RY(7)O15 s(15.60%)p0.31(4.85%)d5.10(79.55%)	0.000014431	2.310540132 Hartree
185	RY(8)O15 s(68.34%)p0.13(8.70%)d0.34(22.96%)	0.000009231	3.364709521 Hartree
186	RY(9)O15 s(7.05%)p0.14(0.96%)d13.05(91.99%)	0.000001750	2.483243095 Hartree
187	RY(10)O15 s(1.44%)p5.41(7.80%)d62.94(90.76%)	0.000000741	1.949786066 Hartree
188	RY(1)H16 s(100.00%)	0.002647573	0.746332908 Hartree
189	RY(1)O17 s(0.39%)p99.99(99.20%)d1.07(0.41%)	0.001444135	1.216276607 Hartree
190	RY(2)O17 s(0.08%)p99.99(98.57%)d16.83(1.35%)	0.000665078	1.038975252 Hartree
191	RY(3)O17 s(78.49%)p0.22(16.90%)d0.06(4.61%)	0.000390494	2.305561750 Hartree
192	RY(4)O17 s(45.81%)p0.79(36.25%)d0.39(17.94%)	0.000116958	1.948740441 Hartree
193	RY(5)O17 s(18.78%)p2.01(37.77%)d2.31(43.45%)	0.000054508	1.935403336 Hartree
194	RY(6)O17 s(0.54%)p0.90(0.49%)d99.99(98.97%)	0.000029250	1.897576034 Hartree
195	RY(7)O17 s(12.16%)p0.28(3.46%)d6.94(84.39%)	0.000022782	2.298404692 Hartree
196	RY(8)O17 s(32.24%)p0.16(5.06%)d1.94(62.69%)	0.000003495	2.695950353 Hartree
197	RY(9)O17 s(11.26%)p0.18(2.00%)d7.70(86.74%)	0.000001485	2.412041708 Hartree
198	RY(10)O17 s(0.27%)p4.48(1.20%)d99.99(98.53%)	0.000000517	2.012244945 Hartree
199	RY(1)O18 s(6.59%)p14.09(92.78%)d0.10(0.63%)	0.001624803	1.272850357 Hartree
200	RY(2)O18 s(0.27%)p99.99(96.23%)d13.04(3.50%)	0.000434353	1.020072707 Hartree
201	RY(3)O18 s(8.29%)p9.34(77.42%)d1.72(14.29%)	0.000148957	1.413108069 Hartree
202	RY(4)O18 s(63.84%)p0.00(0.10%)d0.56(36.06%)	0.000057134	2.751746596 Hartree
203	RY(5)O18 s(45.87%)p0.13(5.96%)d1.05(48.16%)	0.000039513	1.871916025 Hartree
204	RY(6)O18 s(47.43%)p0.26(12.57%)d0.84(40.00%)	0.000026332	1.970979124 Hartree
205	RY(7)O18 s(1.92%)p1.19(2.29%)d49.91(95.79%)	0.000012899	1.798738115 Hartree
206	RY(8)O18 s(1.83%)p0.76(1.39%)d52.81(96.77%)	0.000003683	1.921390721 Hartree
207	RY(9)O18 s(23.82%)p0.44(10.43%)d2.76(65.75%)	0.000001263	3.207237060 Hartree
208	RY(10)O18 s(0.16%)p11.00(1.80%)d99.99(98.04%)	0.000001454	1.974076579 Hartree
209	RY(1)H19 s(100.00%)	0.000744673	0.621321201 Hartree
210	RY(1)H20 s(100.00%)	0.000799184	0.638904896 Hartree
211	RY(1)H21 s(100.00%)	0.000769690	0.618958256 Hartree

Natural Bond Orbitals

Display Range		- / 211
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	137	1.999994230	-10.223681650 Hartree
2	CR(1)C2	138	1.999995903	-10.353891384 Hartree
3	CR(1)O3	139	1.999997637	-19.235216003 Hartree
4	CR(1)C4	140	1.999995054	-10.281149270 Hartree
5	CR(1)C5	141	1.999996513	-10.223408274 Hartree
6	CR(1)C6	142	1.999996299	-10.210029089 Hartree
7	CR(1)C7	143	1.999996295	-10.208465009 Hartree
8	CR(1)C8	144	1.999996324	-10.216248800 Hartree
9	CR(1)C9	145	1.999996255	-10.214486905 Hartree
10	CR(1)C14	146	1.999996154	-10.320381867 Hartree
11	CR(1)O15	147	1.999997678	-19.184482380 Hartree
12	CR(1)O17	148	1.999997707	-19.128065605 Hartree
13	CR(1)O18	149	1.999997731	-19.172616829 Hartree
14	LP(1)O3	150	1.932364726	-0.532366426 Hartree
15	LP(2)O3	151	1.815034538	-0.366672215 Hartree
16	LP(1)O15	152	1.973914609	-0.505638607 Hartree
17	LP(2)O15	153	1.810494191	-0.320920613 Hartree
18	LP(1)O17	154	1.978938267	-0.539386284 Hartree
19	LP(2)O17	155	1.840205588	-0.245213552 Hartree
20	LP(1)O18	156	1.975914729	-0.572559992 Hartree
21	LP(2)O18	157	1.827560657	-0.285717019 Hartree
22	BD(1)C1-C2	158, 159	1.985757223	-0.613206227 Hartree
23	BD(1)C1-H19	160, 161	1.984906066	-0.507758523 Hartree
24	BD(1)C1-H20	162, 163	1.972146913	-0.511059507 Hartree
25	BD(1)C1-H21	164, 165	1.975492536	-0.511276037 Hartree
26	BD(1)C2-O3	166, 167	1.987155329	-0.813637909 Hartree
27	BD(1)C2-O18	168, 169	1.997242239	-0.962851760 Hartree
28	BD(2)C2-O18	170, 171	1.991246513	-0.414326422 Hartree
29	BD(1)O3-C4	172, 173	1.990281343	-0.808953838 Hartree
30	BD(1)C4-C5	174, 175	1.975864540	-0.631504043 Hartree
31	BD(2)C4-C5	176, 177	1.664139890	-0.278770429 Hartree
32	BD(1)C4-C9	178, 179	1.979404817	-0.628782630 Hartree
33	BD(1)C5-C6	180, 181	1.968932802	-0.599137353 Hartree
34	BD(1)C5-C14	182, 183	1.982489100	-0.593912143 Hartree
35	BD(1)C6-C7	184, 185	1.981098836	-0.602473731 Hartree
36	BD(2)C6-C7	186, 187	1.648284710	-0.259301311 Hartree
37	BD(1)C6-H13	188, 189	1.979698298	-0.490066123 Hartree
38	BD(1)C7-C8	190, 191	1.982066228	-0.601893358 Hartree
39	BD(1)C7-H12	192, 193	1.982806317	-0.498631091 Hartree
40	BD(1)C8-C9	194, 195	1.976051636	-0.606306945 Hartree
41	BD(2)C8-C9	196, 197	1.654245411	-0.264528393 Hartree
42	BD(1)C8-H11	198, 199	1.982871759	-0.503558808 Hartree
43	BD(1)C9-H10	200, 201	1.979005480	-0.505765001 Hartree
44	BD(1)C14-O15	202, 203	1.995836925	-0.818118762 Hartree
45	BD(1)C14-O17	204, 205	1.995414891	-0.906995864 Hartree
46	BD(2)C14-O17	206, 207	1.982731055	-0.371919135 Hartree
47	BD(1)O15-H16	208, 209	1.985503486	-0.713186405 Hartree
48	BD*(1)C1-C2		0.049942614	0.357649025 Hartree
49	BD*(1)C1-H19		0.003913186	0.435758842 Hartree
50	BD*(1)C1-H20		0.005400725	0.414369082 Hartree
51	BD*(1)C1-H21		0.005292146	0.417708468 Hartree
52	BD*(1)C2-O3		0.136339014	0.285174498 Hartree
53	BD*(1)C2-O18		0.019131464	0.598478934 Hartree
54	BD*(2)C2-O18		0.181722034	-0.013912731 Hartree
55	BD*(1)O3-C4		0.040090535	0.285969135 Hartree
56	BD*(1)C4-C5		0.030526860	0.544424004 Hartree
57	BD*(2)C4-C5		0.414121379	0.006705701 Hartree
58	BD*(1)C4-C9		0.023991471	0.553660727 Hartree
59	BD*(1)C5-C6		0.017771735	0.555053536 Hartree
60	BD*(1)C5-C14		0.078425051	0.395522241 Hartree
61	BD*(1)C6-C7		0.013729810	0.580131386 Hartree
62	BD*(2)C6-C7		0.289239905	0.025792770 Hartree
63	BD*(1)C6-H13		0.015061857	0.484547489 Hartree
64	BD*(1)C7-C8		0.014676442	0.564110459 Hartree
65	BD*(1)C7-H12		0.012178835	0.468567732 Hartree
66	BD*(1)C8-C9		0.013582751	0.567049661 Hartree
67	BD*(2)C8-C9		0.319943338	0.018411787 Hartree
68	BD*(1)C8-H11		0.011811963	0.464416024 Hartree
69	BD*(1)C9-H10		0.011479319	0.464201795 Hartree
70	BD*(1)C14-O15		0.092508355	0.370354378 Hartree
71	BD*(1)C14-O17		0.016988327	0.622226975 Hartree
72	BD*(2)C14-O17		0.248799701	0.018195623 Hartree
73	BD*(1)O15-H16		0.038206589	0.420588055 Hartree
74	RY(1)C1	210	0.001907210	0.686237694 Hartree
75	RY(2)C1	211	0.000579464	1.109970165 Hartree
76	RY(3)C1	212	0.000376450	1.198471187 Hartree
77	RY(4)C1	213	0.000145318	1.714406959 Hartree
78	RY(5)C1	214	0.000060144	1.755501757 Hartree
79	RY(6)C1	215	0.000028458	1.961902706 Hartree
80	RY(7)C1	216	0.000015211	2.084773750 Hartree
81	RY(8)C1	217	0.000010524	2.733078693 Hartree
82	RY(9)C1	218	0.000001787	1.939161070 Hartree
83	RY(10)C1	219	0.000000684	2.131966823 Hartree
84	RY(1)C2	220	0.020205447	0.717413579 Hartree
85	RY(2)C2	221	0.007924464	1.599139904 Hartree
86	RY(3)C2	222	0.002690886	1.971368534 Hartree
87	RY(4)C2	223	0.002658260	2.016761876 Hartree
88	RY(5)C2	224	0.001741828	0.993244703 Hartree
89	RY(6)C2	225	0.000950734	2.213243383 Hartree
90	RY(7)C2	226	0.000342032	2.793883945 Hartree
91	RY(8)C2	227	0.000253469	2.064903914 Hartree
92	RY(9)C2	228	0.000166982	1.432699493 Hartree
93	RY(10)C2	229	0.000003774	2.231714102 Hartree
94	RY(1)O3	230	0.002465029	1.391436192 Hartree
95	RY(2)O3	231	0.001691119	1.198505161 Hartree
96	RY(3)O3	232	0.000709040	1.780784687 Hartree
97	RY(4)O3	233	0.000262269	2.007580891 Hartree
98	RY(5)O3	234	0.000182710	2.137449167 Hartree
99	RY(6)O3	235	0.000101906	1.786441482 Hartree
100	RY(7)O3	236	0.000042296	2.223216891 Hartree
101	RY(8)O3	237	0.000035854	2.801534277 Hartree
102	RY(9)O3	238	0.000015999	1.997237628 Hartree
103	RY(10)O3	239	0.000007709	3.118270019 Hartree
104	RY(1)C4	240	0.005539287	1.210065186 Hartree
105	RY(2)C4	241	0.003975629	0.957386732 Hartree
106	RY(3)C4	242	0.001653667	1.211327530 Hartree
107	RY(4)C4	243	0.001334482	1.641899790 Hartree
108	RY(5)C4	244	0.001019923	1.784139206 Hartree
109	RY(6)C4	245	0.000825166	1.768629913 Hartree
110	RY(7)C4	246	0.000394731	2.038226305 Hartree
111	RY(8)C4	247	0.000150698	2.029835983 Hartree
112	RY(9)C4	248	0.000083800	4.024730078 Hartree
113	RY(10)C4	249	0.000024032	2.428788562 Hartree
114	RY(1)C5	250	0.004957080	1.156616220 Hartree
115	RY(2)C5	251	0.004431629	1.435552838 Hartree
116	RY(3)C5	252	0.000890569	1.294715620 Hartree
117	RY(4)C5	253	0.000698252	1.596763283 Hartree
118	RY(5)C5	254	0.000549251	1.056091395 Hartree
119	RY(6)C5	255	0.000261485	1.860198933 Hartree
120	RY(7)C5	256	0.000179820	2.250923382 Hartree
121	RY(8)C5	257	0.000083373	3.866857940 Hartree
122	RY(9)C5	258	0.000049828	2.569794520 Hartree
123	RY(10)C5	259	0.000003099	2.373036331 Hartree
124	RY(1)C6	260	0.005140262	1.248144839 Hartree
125	RY(2)C6	261	0.003063228	0.792312524 Hartree
126	RY(3)C6	262	0.000704471	1.557573964 Hartree
127	RY(4)C6	263	0.000427620	1.040405771 Hartree
128	RY(5)C6	264	0.000252739	1.218053321 Hartree
129	RY(6)C6	265	0.000104515	2.209794499 Hartree
130	RY(7)C6	266	0.000038181	3.785239139 Hartree
131	RY(8)C6	267	0.000025849	2.536718128 Hartree
132	RY(9)C6	268	0.000014850	1.738245710 Hartree
133	RY(10)C6	269	0.000004842	2.367062783 Hartree
134	RY(1)C7	270	0.004487758	1.264297405 Hartree
135	RY(2)C7	271	0.002314592	0.701450110 Hartree
136	RY(3)C7	272	0.000564057	1.864617044 Hartree
137	RY(4)C7	273	0.000415625	0.754855693 Hartree
138	RY(5)C7	274	0.000132772	1.570502106 Hartree
139	RY(6)C7	275	0.000120592	1.827701241 Hartree
140	RY(7)C7	276	0.000045644	4.148728100 Hartree
141	RY(8)C7	277	0.000004505	2.087488411 Hartree
142	RY(9)C7	278	0.000002503	1.980265680 Hartree
143	RY(10)C7	279	0.000003091	2.115289741 Hartree
144	RY(1)C8	280	0.004557262	1.266222262 Hartree
145	RY(2)C8	281	0.002337420	0.697262468 Hartree
146	RY(3)C8	282	0.000686196	1.913926526 Hartree
147	RY(4)C8	283	0.000385777	0.707322621 Hartree
148	RY(5)C8	284	0.000144949	1.291524995 Hartree
149	RY(6)C8	285	0.000110436	2.047312896 Hartree
150	RY(7)C8	286	0.000043104	4.187404524 Hartree
151	RY(8)C8	287	0.000007635	2.118359248 Hartree
152	RY(9)C8	288	0.000005409	1.805173265 Hartree
153	RY(10)C8	289	0.000001791	2.233418901 Hartree
154	RY(1)C9	290	0.003840827	1.247581396 Hartree
155	RY(2)C9	291	0.002977905	0.755435958 Hartree
156	RY(3)C9	292	0.000791503	0.741185036 Hartree
157	RY(4)C9	293	0.000589215	1.864089698 Hartree
158	RY(5)C9	294	0.000245769	1.129450673 Hartree
159	RY(6)C9	295	0.000124411	2.219700807 Hartree
160	RY(7)C9	296	0.000050499	3.858635054 Hartree
161	RY(8)C9	297	0.000021638	2.100808497 Hartree
162	RY(9)C9	298	0.000013528	2.198600648 Hartree
163	RY(10)C9	299	0.000005069	2.293746001 Hartree
164	RY(1)H10	300	0.000886070	0.589721123 Hartree
165	RY(1)H11	301	0.000750099	0.558533676 Hartree
166	RY(1)H12	302	0.000724994	0.562101213 Hartree
167	RY(1)H13	303	0.001638942	0.609064289 Hartree
168	RY(1)C14	304	0.015982446	0.848933004 Hartree
169	RY(2)C14	305	0.010501991	1.259607430 Hartree
170	RY(3)C14	306	0.003543827	2.117664074 Hartree
171	RY(4)C14	307	0.002846736	2.102422856 Hartree
172	RY(5)C14	308	0.001673198	1.989466480 Hartree
173	RY(6)C14	309	0.000930770	1.625811129 Hartree
174	RY(7)C14	310	0.000231789	1.890616848 Hartree
175	RY(8)C14	311	0.000106486	3.077454464 Hartree
176	RY(9)C14	312	0.000093046	1.049849873 Hartree
177	RY(10)C14	313	0.000003668	2.277844075 Hartree
178	RY(1)O15	314	0.000946713	2.003122752 Hartree
179	RY(2)O15	315	0.000775638	1.008633390 Hartree
180	RY(3)O15	316	0.000738409	1.249526221 Hartree
181	RY(4)O15	317	0.000089366	1.495546757 Hartree
182	RY(5)O15	318	0.000026748	2.011804680 Hartree
183	RY(6)O15	319	0.000020959	1.799322716 Hartree
184	RY(7)O15	320	0.000014431	2.310540132 Hartree
185	RY(8)O15	321	0.000009231	3.364709521 Hartree
186	RY(9)O15	322	0.000001750	2.483243095 Hartree
187	RY(10)O15	323	0.000000741	1.949786066 Hartree
188	RY(1)H16	324	0.002647573	0.746332908 Hartree
189	RY(1)O17	325	0.001444135	1.216276607 Hartree
190	RY(2)O17	326	0.000665078	1.038975252 Hartree
191	RY(3)O17	327	0.000390494	2.305561750 Hartree
192	RY(4)O17	328	0.000116958	1.948740441 Hartree
193	RY(5)O17	329	0.000054508	1.935403336 Hartree
194	RY(6)O17	330	0.000029250	1.897576034 Hartree
195	RY(7)O17	331	0.000022782	2.298404692 Hartree
196	RY(8)O17	332	0.000003495	2.695950353 Hartree
197	RY(9)O17	333	0.000001485	2.412041708 Hartree
198	RY(10)O17	334	0.000000517	2.012244945 Hartree
199	RY(1)O18	335	0.001624803	1.272850357 Hartree
200	RY(2)O18	336	0.000434353	1.020072707 Hartree
201	RY(3)O18	337	0.000148957	1.413108069 Hartree
202	RY(4)O18	338	0.000057134	2.751746596 Hartree
203	RY(5)O18	339	0.000039513	1.871916025 Hartree
204	RY(6)O18	340	0.000026332	1.970979124 Hartree
205	RY(7)O18	341	0.000012899	1.798738115 Hartree
206	RY(8)O18	342	0.000003683	1.921390721 Hartree
207	RY(9)O18	343	0.000001263	3.207237060 Hartree
208	RY(10)O18	344	0.000001454	1.974076579 Hartree
209	RY(1)H19	345	0.000744673	0.621321201 Hartree
210	RY(1)H20	346	0.000799184	0.638904896 Hartree
211	RY(1)H21	347	0.000769690	0.618958256 Hartree

Quote

THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13