WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₆H₆N₂O₂
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-492.035069011 Hartree
Dipole Moment	7.9213 Debye
Server	short (2750750)
CPU time	80.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.6390921	0.12138704637
b	0.7409581	0.02471570182
c	0.6156128	0.02053463266

Molecular Orbitals

Display Range		- / 162
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.19714 Hartree
2	-	2	-19.15580 Hartree
3	-	2	-14.54981 Hartree
4	-	2	-14.38092 Hartree
5	-	2	-10.28155 Hartree
6	-	2	-10.26545 Hartree
7	-	2	-10.23575 Hartree
8	-	2	-10.23305 Hartree
9	-	2	-10.22710 Hartree
10	-	2	-10.22558 Hartree
11	-	2	-1.14541 Hartree
12	-	2	-0.93440 Hartree
13	-	2	-0.90348 Hartree
14	-	2	-0.85920 Hartree
15	-	2	-0.78225 Hartree
16	-	2	-0.76983 Hartree
17	-	2	-0.69169 Hartree
18	-	2	-0.63919 Hartree
19	-	2	-0.59863 Hartree
20	-	2	-0.54252 Hartree
21	-	2	-0.52428 Hartree
22	-	2	-0.50947 Hartree
23	-	2	-0.48230 Hartree
24	-	2	-0.47304 Hartree
25	-	2	-0.47191 Hartree
26	-	2	-0.45216 Hartree
27	-	2	-0.44406 Hartree
28	-	2	-0.41200 Hartree
29	-	2	-0.39419 Hartree
30	-	2	-0.37784 Hartree
31	-	2	-0.32200 Hartree
32	-	2	-0.29517 Hartree
33	-	2	-0.27798 Hartree
34	-	2	-0.26904 Hartree
35	-	2	-0.25708 Hartree
36	-	2	-0.23426 Hartree
37	-	0	-0.10440 Hartree
38	-	0	-0.03517 Hartree
39	-	0	-0.00278 Hartree
40	-	0	0.03101 Hartree
41	-	0	0.04600 Hartree
42	-	0	0.08793 Hartree
43	-	0	0.09339 Hartree
44	-	0	0.12936 Hartree
45	-	0	0.13969 Hartree
46	-	0	0.14919 Hartree
47	-	0	0.17131 Hartree
48	-	0	0.17513 Hartree
49	-	0	0.18589 Hartree
50	-	0	0.24115 Hartree
51	-	0	0.27639 Hartree
52	-	0	0.29163 Hartree
53	-	0	0.30713 Hartree
54	-	0	0.33205 Hartree
55	-	0	0.46896 Hartree
56	-	0	0.48231 Hartree
57	-	0	0.49741 Hartree
58	-	0	0.50779 Hartree
59	-	0	0.51474 Hartree
60	-	0	0.54246 Hartree
61	-	0	0.55706 Hartree
62	-	0	0.56758 Hartree
63	-	0	0.57478 Hartree
64	-	0	0.57872 Hartree
65	-	0	0.58662 Hartree
66	-	0	0.60074 Hartree
67	-	0	0.63037 Hartree
68	-	0	0.63253 Hartree
69	-	0	0.64810 Hartree
70	-	0	0.69722 Hartree
71	-	0	0.72647 Hartree
72	-	0	0.73369 Hartree
73	-	0	0.78501 Hartree
74	-	0	0.78578 Hartree
75	-	0	0.79224 Hartree
76	-	0	0.80155 Hartree
77	-	0	0.82109 Hartree
78	-	0	0.82752 Hartree
79	-	0	0.84602 Hartree
80	-	0	0.85141 Hartree
81	-	0	0.88216 Hartree
82	-	0	0.93787 Hartree
83	-	0	0.94153 Hartree
84	-	0	0.94885 Hartree
85	-	0	0.95237 Hartree
86	-	0	0.98025 Hartree
87	-	0	0.99714 Hartree
88	-	0	1.00774 Hartree
89	-	0	1.06197 Hartree
90	-	0	1.08175 Hartree
91	-	0	1.09707 Hartree
92	-	0	1.12334 Hartree
93	-	0	1.14806 Hartree
94	-	0	1.17703 Hartree
95	-	0	1.21638 Hartree
96	-	0	1.28971 Hartree
97	-	0	1.30495 Hartree
98	-	0	1.33329 Hartree
99	-	0	1.37086 Hartree
100	-	0	1.38501 Hartree
101	-	0	1.39885 Hartree
102	-	0	1.41743 Hartree
103	-	0	1.41878 Hartree
104	-	0	1.44103 Hartree
105	-	0	1.47583 Hartree
106	-	0	1.47708 Hartree
107	-	0	1.52103 Hartree
108	-	0	1.59911 Hartree
109	-	0	1.65460 Hartree
110	-	0	1.66071 Hartree
111	-	0	1.71676 Hartree
112	-	0	1.72701 Hartree
113	-	0	1.72730 Hartree
114	-	0	1.73608 Hartree
115	-	0	1.77215 Hartree
116	-	0	1.83491 Hartree
117	-	0	1.86339 Hartree
118	-	0	1.87163 Hartree
119	-	0	1.89410 Hartree
120	-	0	1.92381 Hartree
121	-	0	1.92826 Hartree
122	-	0	1.93178 Hartree
123	-	0	1.96391 Hartree
124	-	0	1.97713 Hartree
125	-	0	2.04913 Hartree
126	-	0	2.08090 Hartree
127	-	0	2.09111 Hartree
128	-	0	2.11923 Hartree
129	-	0	2.14142 Hartree
130	-	0	2.15131 Hartree
131	-	0	2.22984 Hartree
132	-	0	2.24596 Hartree
133	-	0	2.27238 Hartree
134	-	0	2.30274 Hartree
135	-	0	2.30717 Hartree
136	-	0	2.35517 Hartree
137	-	0	2.39443 Hartree
138	-	0	2.41876 Hartree
139	-	0	2.51032 Hartree
140	-	0	2.55127 Hartree
141	-	0	2.59118 Hartree
142	-	0	2.59327 Hartree
143	-	0	2.60156 Hartree
144	-	0	2.68669 Hartree
145	-	0	2.77106 Hartree
146	-	0	2.79069 Hartree
147	-	0	2.80779 Hartree
148	-	0	2.87697 Hartree
149	-	0	2.90643 Hartree
150	-	0	2.95873 Hartree
151	-	0	3.10304 Hartree
152	-	0	3.30357 Hartree
153	-	0	3.55930 Hartree
154	-	0	3.71351 Hartree
155	-	0	3.78556 Hartree
156	-	0	3.87679 Hartree
157	-	0	4.03731 Hartree
158	-	0	4.07669 Hartree
159	-	0	4.11245 Hartree
160	-	0	4.29173 Hartree
161	-	0	4.35289 Hartree
162	-	0	4.65129 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.19538
2	C	-0.27725
3	C	0.20449
4	C	-0.27896
5	C	-0.18381
6	C	0.05052
7	N	0.40331
8	O	-0.42795
9	O	-0.31569
10	H	0.27874
11	H	0.24893
12	N	-0.88575
13	H	0.42968
14	H	0.42920
15	H	0.24881
16	H	0.27110

Natural Atomic Orbitals

Display Range		- / 162
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999054868	-10.093867650 Hartree
2	C1 Val(2S)	0.978879309	-0.217096704 Hartree
3	C1 Ryd(3S)	0.000589229	1.149163525 Hartree
4	C1 Ryd(4S)	0.000034398	4.048159946 Hartree
5	C1 Val(2p)	1.169693078	-0.087015096 Hartree
6	C1 Ryd(3p)	0.004733640	0.984432988 Hartree
7	C1 Val(2p)	1.086868153	-0.075597623 Hartree
8	C1 Ryd(3p)	0.004596759	0.821628810 Hartree
9	C1 Val(2p)	0.947538358	-0.132790270 Hartree
10	C1 Ryd(3p)	0.000529789	0.603507773 Hartree
11	C1 Ryd(3d)	0.000856042	2.337273519 Hartree
12	C1 Ryd(3d)	0.000383194	1.805041637 Hartree
13	C1 Ryd(3d)	0.000591671	1.857936895 Hartree
14	C1 Ryd(3d)	0.000569126	2.365473901 Hartree
15	C1 Ryd(3d)	0.000459044	2.264539281 Hartree
16	C2 Cor(1S)	1.999032378	-10.086110844 Hartree
17	C2 Val(2S)	0.969436341	-0.213943785 Hartree
18	C2 Ryd(3S)	0.000556101	1.136678042 Hartree
19	C2 Ryd(4S)	0.000037100	4.054619960 Hartree
20	C2 Val(2p)	1.156820796	-0.086786147 Hartree
21	C2 Ryd(3p)	0.004289104	0.991067856 Hartree
22	C2 Val(2p)	1.085941794	-0.077584720 Hartree
23	C2 Ryd(3p)	0.003695734	0.805335111 Hartree
24	C2 Val(2p)	1.054181767	-0.136266117 Hartree
25	C2 Ryd(3p)	0.000571351	0.601892421 Hartree
26	C2 Ryd(3d)	0.000853435	2.321583806 Hartree
27	C2 Ryd(3d)	0.000359268	1.803909020 Hartree
28	C2 Ryd(3d)	0.000422064	1.861266264 Hartree
29	C2 Ryd(3d)	0.000590219	2.352931659 Hartree
30	C2 Ryd(3d)	0.000462273	2.268986977 Hartree
31	C3 Cor(1S)	1.998882001	-10.149071540 Hartree
32	C3 Val(2S)	0.884849039	-0.205603684 Hartree
33	C3 Ryd(3S)	0.000523884	0.966777618 Hartree
34	C3 Ryd(4S)	0.000058668	4.154660549 Hartree
35	C3 Val(2p)	1.084365809	-0.082522163 Hartree
36	C3 Ryd(3p)	0.006442139	0.947187449 Hartree
37	C3 Val(2p)	0.870054288	-0.072232893 Hartree
38	C3 Ryd(3p)	0.004870523	1.027405152 Hartree
39	C3 Val(2p)	0.940582701	-0.135628529 Hartree
40	C3 Ryd(3p)	0.000276572	0.641740285 Hartree
41	C3 Ryd(3d)	0.000820159	2.400137322 Hartree
42	C3 Ryd(3d)	0.000598527	1.873025030 Hartree
43	C3 Ryd(3d)	0.001538701	1.838400745 Hartree
44	C3 Ryd(3d)	0.001187598	2.322955495 Hartree
45	C3 Ryd(3d)	0.000460928	2.235594830 Hartree
46	C4 Cor(1S)	1.999033058	-10.084672275 Hartree
47	C4 Val(2S)	0.970354887	-0.213032532 Hartree
48	C4 Ryd(3S)	0.000542040	1.131560635 Hartree
49	C4 Ryd(4S)	0.000039431	4.063496849 Hartree
50	C4 Val(2p)	1.156110849	-0.085424238 Hartree
51	C4 Ryd(3p)	0.004270443	0.993177320 Hartree
52	C4 Val(2p)	1.087736427	-0.076467631 Hartree
53	C4 Ryd(3p)	0.003689275	0.806719743 Hartree
54	C4 Val(2p)	1.053927008	-0.135087826 Hartree
55	C4 Ryd(3p)	0.000563785	0.603355665 Hartree
56	C4 Ryd(3d)	0.000857432	2.322928522 Hartree
57	C4 Ryd(3d)	0.000360973	1.805141440 Hartree
58	C4 Ryd(3d)	0.000419996	1.862451083 Hartree
59	C4 Ryd(3d)	0.000590531	2.354576623 Hartree
60	C4 Ryd(3d)	0.000461743	2.271346741 Hartree
61	C5 Cor(1S)	1.999062653	-10.091060373 Hartree
62	C5 Val(2S)	0.981191549	-0.215115908 Hartree
63	C5 Ryd(3S)	0.000624835	1.149897220 Hartree
64	C5 Ryd(4S)	0.000034094	4.052838092 Hartree
65	C5 Val(2p)	1.173163046	-0.084211047 Hartree
66	C5 Ryd(3p)	0.004907807	0.988524775 Hartree
67	C5 Val(2p)	1.084424208	-0.070818205 Hartree
68	C5 Ryd(3p)	0.004702652	0.825996320 Hartree
69	C5 Val(2p)	0.932358901	-0.128902505 Hartree
70	C5 Ryd(3p)	0.000484337	0.606314249 Hartree
71	C5 Ryd(3d)	0.000843577	2.337336561 Hartree
72	C5 Ryd(3d)	0.000384986	1.807282485 Hartree
73	C5 Ryd(3d)	0.000594624	1.861014008 Hartree
74	C5 Ryd(3d)	0.000579296	2.367123292 Hartree
75	C5 Ryd(3d)	0.000454911	2.266089862 Hartree
76	C6 Cor(1S)	1.998750288	-10.135612435 Hartree
77	C6 Val(2S)	0.893495656	-0.207042592 Hartree
78	C6 Ryd(3S)	0.000829304	0.958365507 Hartree
79	C6 Ryd(4S)	0.000053401	4.152718633 Hartree
80	C6 Val(2p)	1.091035341	-0.086383304 Hartree
81	C6 Ryd(3p)	0.006802402	1.034976220 Hartree
82	C6 Val(2p)	0.842072381	-0.080344044 Hartree
83	C6 Ryd(3p)	0.005405766	0.966619189 Hartree
84	C6 Val(2p)	1.106531178	-0.146581183 Hartree
85	C6 Ryd(3p)	0.000849127	0.651824810 Hartree
86	C6 Ryd(3d)	0.000676989	2.437582132 Hartree
87	C6 Ryd(3d)	0.000606657	1.874124531 Hartree
88	C6 Ryd(3d)	0.000453961	1.852001538 Hartree
89	C6 Ryd(3d)	0.001433721	2.346975644 Hartree
90	C6 Ryd(3d)	0.000481606	2.284916705 Hartree
91	N7 Cor(1S)	1.999502088	-14.428941304 Hartree
92	N7 Val(2S)	1.224580427	-0.591694442 Hartree
93	N7 Ryd(3S)	0.003604130	1.328323198 Hartree
94	N7 Ryd(4S)	0.000167871	3.705010808 Hartree
95	N7 Val(2p)	1.001621340	-0.247353587 Hartree
96	N7 Ryd(3p)	0.012936800	1.131371407 Hartree
97	N7 Val(2p)	1.158944308	-0.263224530 Hartree
98	N7 Ryd(3p)	0.009172852	0.937985195 Hartree
99	N7 Val(2p)	1.172442828	-0.291207289 Hartree
100	N7 Ryd(3p)	0.001240775	0.749337458 Hartree
101	N7 Ryd(3d)	0.002979292	2.402098852 Hartree
102	N7 Ryd(3d)	0.003761418	1.911569242 Hartree
103	N7 Ryd(3d)	0.001073696	1.836211187 Hartree
104	N7 Ryd(3d)	0.004122815	2.356344995 Hartree
105	N7 Ryd(3d)	0.000542575	2.271223260 Hartree
106	O8 Cor(1S)	1.999942300	-18.998191140 Hartree
107	O8 Val(2S)	1.884559613	-0.909987210 Hartree
108	O8 Ryd(3S)	0.002363769	1.358449087 Hartree
109	O8 Ryd(4S)	0.000045128	3.408955000 Hartree
110	O8 Val(2p)	1.285363753	-0.213389811 Hartree
111	O8 Ryd(3p)	0.000739329	1.054500791 Hartree
112	O8 Val(2p)	1.705920852	-0.237477513 Hartree
113	O8 Ryd(3p)	0.000803606	1.077297011 Hartree
114	O8 Val(2p)	1.543870681	-0.236318443 Hartree
115	O8 Ryd(3p)	0.000628144	0.985312898 Hartree
116	O8 Ryd(3d)	0.001201376	2.427996767 Hartree
117	O8 Ryd(3d)	0.000829798	1.949159724 Hartree
118	O8 Ryd(3d)	0.000419619	1.880308241 Hartree
119	O8 Ryd(3d)	0.000895445	2.248503493 Hartree
120	O8 Ryd(3d)	0.000362211	2.044599376 Hartree
121	O9 Cor(1S)	1.999835283	-18.988405128 Hartree
122	O9 Val(2S)	1.760291040	-0.915487602 Hartree
123	O9 Ryd(3S)	0.002346403	1.420695912 Hartree
124	O9 Ryd(4S)	0.000095240	3.269710897 Hartree
125	O9 Val(2p)	1.413417290	-0.273366292 Hartree
126	O9 Ryd(3p)	0.001141559	1.072000663 Hartree
127	O9 Val(2p)	1.726487236	-0.286662323 Hartree
128	O9 Ryd(3p)	0.001953808	1.071126109 Hartree
129	O9 Val(2p)	1.401959722	-0.275587954 Hartree
130	O9 Ryd(3p)	0.001555355	0.956424917 Hartree
131	O9 Ryd(3d)	0.001410098	2.540655243 Hartree
132	O9 Ryd(3d)	0.001978540	1.997647783 Hartree
133	O9 Ryd(3d)	0.000965201	1.861428444 Hartree
134	O9 Ryd(3d)	0.001869166	2.339369861 Hartree
135	O9 Ryd(3d)	0.000380282	2.076662690 Hartree
136	H10 Val(1S)	0.719561243	0.095728570 Hartree
137	H10 Ryd(2S)	0.001702515	0.577272745 Hartree
138	H11 Val(1S)	0.750294306	0.066598679 Hartree
139	H11 Ryd(2S)	0.000776049	0.549111790 Hartree
140	N12 Cor(1S)	1.999619893	-14.256813806 Hartree
141	N12 Val(2S)	1.377129263	-0.602838355 Hartree
142	N12 Ryd(3S)	0.000051137	1.478357932 Hartree
143	N12 Ryd(4S)	0.000011130	3.401207740 Hartree
144	N12 Val(2p)	1.410569195	-0.246107969 Hartree
145	N12 Ryd(3p)	0.001286930	1.226910188 Hartree
146	N12 Val(2p)	1.269110416	-0.225396651 Hartree
147	N12 Ryd(3p)	0.001673150	0.782867847 Hartree
148	N12 Val(2p)	1.822458171	-0.260401725 Hartree
149	N12 Ryd(3p)	0.001529681	0.707783201 Hartree
150	N12 Ryd(3d)	0.000800537	2.217874730 Hartree
151	N12 Ryd(3d)	0.000009134	1.654148099 Hartree
152	N12 Ryd(3d)	0.000167738	1.815443350 Hartree
153	N12 Ryd(3d)	0.000494215	2.254994131 Hartree
154	N12 Ryd(3d)	0.000836487	2.109407899 Hartree
155	H13 Val(1S)	0.569533834	0.069729689 Hartree
156	H13 Ryd(2S)	0.000782603	0.573192885 Hartree
157	H14 Val(1S)	0.570007682	0.069324145 Hartree
158	H14 Ryd(2S)	0.000788540	0.572988506 Hartree
159	H15 Val(1S)	0.750406058	0.064955229 Hartree
160	H15 Ryd(2S)	0.000786297	0.547648062 Hartree
161	H16 Val(1S)	0.727442419	0.085059675 Hartree
162	H16 Ryd(2S)	0.001461267	0.567408355 Hartree

Natural Hybrid Orbitals

Display Range		- / 162
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(35.24%)p1.84(64.72%)d0.00(0.04%)	0.992743590	-0.092891266 Hartree
2	BD(1)C2(C1) 2s(35.09%)p1.85(64.87%)d0.00(0.04%)	0.991142056	-0.093644547 Hartree
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.947751058	-0.132490689 Hartree
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.054607271	-0.136447982 Hartree
5	BD(1)C1(C6) 1s(33.93%)p1.95(66.02%)d0.00(0.05%)	0.981898168	-0.095439758 Hartree
6	BD(1)C6(C1) 6s(37.89%)p1.64(62.08%)d0.00(0.04%)	1.015424211	-0.112874583 Hartree
7	BD(1)C1(H16) 1s(30.78%)p2.25(69.17%)d0.00(0.05%)	1.264308942	-0.176025073 Hartree
8	BD(1)H16(C1) 16s(100.00%)	0.727436940	0.086551791 Hartree
9	BD(1)C2(C3) 2s(34.21%)p1.92(65.74%)d0.00(0.05%)	0.983759902	-0.095975280 Hartree
10	BD(1)C3(C2) 3s(37.04%)p1.70(62.92%)d0.00(0.04%)	1.014865504	-0.113020645 Hartree
11	BD(1)C2(H15) 2s(30.65%)p2.26(69.30%)d0.00(0.05%)	1.240936185	-0.172703940 Hartree
12	BD(1)H15(C2) 15s(100.00%)	0.750404616	0.065698502 Hartree
13	BD(1)C3(C4) 3s(37.09%)p1.70(62.87%)d0.00(0.04%)	1.016149284	-0.112995096 Hartree
14	BD(1)C4(C3) 4s(34.14%)p1.93(65.81%)d0.00(0.05%)	0.982592187	-0.094683669 Hartree
15	BD(1)C3(N12) 3s(25.74%)p2.88(74.16%)d0.00(0.10%)	0.811104840	-0.124875742 Hartree
16	BD(1)N12(C3) 12s(36.68%)p1.73(63.28%)d0.00(0.04%)	1.203462466	-0.325138863 Hartree
17	BD(1)C4(C5) 4s(35.13%)p1.85(64.83%)d0.00(0.04%)	0.994029102	-0.092888785 Hartree
18	BD(1)C5(C4) 5s(35.02%)p1.85(64.94%)d0.00(0.04%)	0.990684737	-0.089546450 Hartree
19	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.054365375	-0.135320902 Hartree
20	BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.932582860	-0.128549588 Hartree
21	BD(1)C4(H11) 4s(30.68%)p2.26(69.27%)d0.00(0.05%)	1.241228075	-0.171394929 Hartree
22	BD(1)H11(C4) 11s(100.00%)	0.750292875	0.067339169 Hartree
23	BD(1)C5(C6) 5s(33.92%)p1.95(66.03%)d0.00(0.05%)	0.979948159	-0.091929962 Hartree
24	BD(1)C6(C5) 6s(37.73%)p1.65(62.23%)d0.00(0.04%)	1.018398801	-0.111801569 Hartree
25	BD(1)C5(H10) 5s(31.03%)p2.22(68.92%)d0.00(0.05%)	1.271784640	-0.173106931 Hartree
26	BD(1)H10(C5) 10s(100.00%)	0.719554012	0.097456645 Hartree
27	BD(1)C6(N7) 6s(24.28%)p3.11(75.58%)d0.01(0.14%)	0.795046003	-0.137253679 Hartree
28	BD(1)N7(C6) 7s(39.18%)p1.55(60.76%)d0.00(0.05%)	1.278701353	-0.408052623 Hartree
29	BD(1)N7(O8) 7s(28.67%)p2.48(71.25%)d0.00(0.08%)	1.144190663	-0.373345303 Hartree
30	BD(1)O8(N7) 8s(10.10%)p8.89(89.74%)d0.02(0.17%)	0.944778075	-0.238534648 Hartree
31	BD(1)N7(O9) 7s(32.02%)p2.12(67.84%)d0.00(0.14%)	0.972316030	-0.309142289 Hartree
32	BD(1)O9(N7) 9s(24.01%)p3.16(75.84%)d0.01(0.15%)	1.055040148	-0.354805582 Hartree
33	BD(2)N7(O9) 7s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.171781914	-0.287115732 Hartree
34	BD(2)O9(N7) 9s(0.00%)p1.00(99.76%)d0.00(0.24%)	1.404387241	-0.274128411 Hartree
35	BD(1)N12(H13) 12s(31.62%)p2.16(68.33%)d0.00(0.05%)	1.428639625	-0.371032595 Hartree
36	BD(1)H13(N12) 13s(100.00%)	0.569529759	0.071321407 Hartree
37	BD(1)N12(H14) 12s(31.59%)p2.16(68.36%)d0.00(0.05%)	1.428213677	-0.370917084 Hartree
38	BD(1)H14(N12) 14s(100.00%)	0.570003546	0.070926968 Hartree
39	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999056641	-10.094229333 Hartree
40	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999035207	-10.086499913 Hartree
41	CR(1)C3 s(100.00%)	1.998882096	-10.149453563 Hartree
42	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999035807	-10.085069221 Hartree
43	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999064420	-10.091413416 Hartree
44	CR(1)C6 s(100.00%)	1.998748197	-10.136113948 Hartree
45	CR(1)N7 s(100.00%)p0.00(0.00%)	1.999504163	-14.428893591 Hartree
46	CR(1)O8 s(100.00%)	1.999942075	-18.998622964 Hartree
47	CR(1)O9 s(100.00%)p0.00(0.00%)	1.999834197	-18.989429227 Hartree
48	CR(1)N12 s(100.00%)p0.00(0.00%)	1.999620638	-14.256874115 Hartree
49	LP*(1)C3 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.940832526	-0.136788329 Hartree
50	LP(1)C6 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.106696900	-0.147613554 Hartree
51	LP(1)O8 s(90.04%)p0.11(9.96%)d0.00(0.00%)	1.988279145	-0.860728750 Hartree
52	LP(2)O8 s(0.03%)p99.99(99.94%)d1.23(0.03%)	1.946593162	-0.251222638 Hartree
53	LP(3)O8 s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.545071643	-0.236563452 Hartree
54	LP(1)O9 s(75.85%)p0.32(24.15%)d0.00(0.00%)	1.981863262	-0.811896681 Hartree
55	LP(2)O9 s(0.29%)p99.99(99.61%)d0.32(0.09%)	1.869206631	-0.294923712 Hartree
56	LP(1)N12 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.823053598	-0.260894517 Hartree
57	RY*(1)C1 s(0.15%)p99.99(94.88%)d32.81(4.97%)	0.004445011	1.185922091 Hartree
58	RY*(2)C1 s(0.02%)p99.99(98.40%)d65.14(1.58%)	0.003451485	0.746006327 Hartree
59	RY*(3)C1 s(0.00%)p1.00(25.08%)d2.99(74.92%)	0.000893329	1.569862352 Hartree
60	RY*(4)C1 s(0.00%)p1.00(68.72%)d0.46(31.28%)	0.000384595	0.977209107 Hartree
61	RY*(5)C1 s(95.29%)p0.00(0.06%)d0.05(4.65%)	0.000267900	1.113485388 Hartree
62	RY*(6)C1 s(3.46%)p0.23(0.78%)d27.71(95.76%)	0.000079451	2.321701111 Hartree
63	RY*(7)C1 s(65.75%)p0.00(0.15%)d0.52(34.11%)	0.000034283	3.535191313 Hartree
64	RY*(8)C1 s(2.43%)p2.40(5.82%)d37.82(91.76%)	0.000039223	2.187236474 Hartree
65	RY*(9)C1 s(0.00%)p1.00(6.24%)d15.02(93.76%)	0.000014031	1.719115266 Hartree
66	RY*(10)C1 s(32.94%)p0.00(0.02%)d2.04(67.04%)	0.000008951	2.866137621 Hartree
67	RY*(1)C2 s(0.06%)p99.99(92.94%)d99.99(7.00%)	0.003976726	1.238816203 Hartree
68	RY*(2)C2 s(0.05%)p99.99(97.98%)d39.98(1.97%)	0.002445203	0.715528803 Hartree
69	RY*(3)C2 s(0.00%)p1.00(8.58%)d10.66(91.42%)	0.000484436	1.786994265 Hartree
70	RY*(4)C2 s(0.00%)p1.00(85.39%)d0.17(14.61%)	0.000424113	0.763201611 Hartree
71	RY*(5)C2 s(96.14%)p0.00(0.19%)d0.04(3.68%)	0.000278935	1.068816272 Hartree
72	RY*(6)C2 s(5.95%)p0.33(1.98%)d15.47(92.07%)	0.000080206	2.409980946 Hartree
73	RY*(7)C2 s(60.79%)p0.01(0.67%)d0.63(38.54%)	0.000036215	3.514054145 Hartree
74	RY*(8)C2 s(19.90%)p0.29(5.83%)d3.73(74.27%)	0.000013504	2.422546338 Hartree
75	RY*(9)C2 s(0.00%)p1.00(6.07%)d15.47(93.93%)	0.000018630	1.717053694 Hartree
76	RY*(10)C2 s(17.16%)p0.03(0.51%)d4.80(82.33%)	0.000011134	2.545858888 Hartree
77	RY*(1)C3 s(0.00%)p1.00(96.46%)d0.04(3.54%)	0.006580173	1.022228798 Hartree
78	RY*(2)C3 s(4.35%)p19.65(85.49%)d2.33(10.16%)	0.004370313	1.227255814 Hartree
79	RY*(3)C3 s(0.00%)p1.00(0.54%)d99.99(99.46%)	0.001456067	1.830958750 Hartree
80	RY*(4)C3 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000598559	1.872933914 Hartree
81	RY*(5)C3 s(85.59%)p0.09(7.71%)d0.08(6.71%)	0.000228644	0.938775163 Hartree
82	RY*(6)C3 s(0.00%)p1.00(3.59%)d26.87(96.41%)	0.000149576	2.319614812 Hartree
83	RY*(7)C3 s(7.90%)p0.84(6.62%)d10.82(85.48%)	0.000119966	2.113584133 Hartree
84	RY*(8)C3 s(0.00%)p1.00(99.47%)d0.01(0.53%)	0.000109348	0.650433196 Hartree
85	RY*(9)C3 s(77.62%)p0.00(0.00%)d0.29(22.37%)	0.000059058	3.802064768 Hartree
86	RY*(10)C3 s(24.67%)p0.01(0.19%)d3.05(75.14%)	0.000005581	2.622109692 Hartree
87	RY*(1)C4 s(0.06%)p99.99(92.88%)d99.99(7.06%)	0.003964081	1.241917996 Hartree
88	RY*(2)C4 s(0.03%)p99.99(98.01%)d63.24(1.96%)	0.002418162	0.716547230 Hartree
89	RY*(3)C4 s(0.00%)p1.00(23.14%)d3.32(76.86%)	0.000495332	1.596014800 Hartree
90	RY*(4)C4 s(0.00%)p1.00(71.01%)d0.41(28.99%)	0.000391638	0.954800110 Hartree
91	RY*(5)C4 s(96.00%)p0.00(0.17%)d0.04(3.83%)	0.000277387	1.064463331 Hartree
92	RY*(6)C4 s(6.69%)p0.30(2.00%)d13.65(91.31%)	0.000080522	2.414533759 Hartree
93	RY*(7)C4 s(63.43%)p0.01(0.63%)d0.57(35.94%)	0.000035922	3.562249311 Hartree
94	RY*(8)C4 s(12.23%)p0.52(6.36%)d6.66(81.41%)	0.000014895	2.264005712 Hartree
95	RY*(9)C4 s(0.00%)p1.00(5.89%)d15.97(94.11%)	0.000019418	1.720366353 Hartree
96	RY*(10)C4 s(21.61%)p0.00(0.03%)d3.63(78.36%)	0.000009976	2.664529024 Hartree
97	RY*(1)C5 s(0.23%)p99.99(95.50%)d18.55(4.27%)	0.004518566	1.183051926 Hartree
98	RY*(2)C5 s(0.01%)p99.99(98.31%)d99.99(1.68%)	0.003533888	0.748247608 Hartree
99	RY*(3)C5 s(0.00%)p1.00(23.96%)d3.17(76.04%)	0.000876665	1.587853767 Hartree
100	RY*(4)C5 s(0.00%)p1.00(69.27%)d0.44(30.73%)	0.000350976	0.970124007 Hartree
101	RY*(5)C5 s(93.77%)p0.00(0.06%)d0.07(6.17%)	0.000279136	1.139134530 Hartree
102	RY*(6)C5 s(2.70%)p0.29(0.79%)d35.70(96.51%)	0.000082936	2.306043671 Hartree
103	RY*(7)C5 s(18.05%)p0.19(3.48%)d4.35(78.48%)	0.000051872	2.649852240 Hartree
104	RY*(8)C5 s(52.27%)p0.04(1.93%)d0.88(45.80%)	0.000031747	3.084546496 Hartree
105	RY*(9)C5 s(0.00%)p1.00(6.82%)d13.67(93.18%)	0.000012347	1.716280051 Hartree
106	RY*(10)C5 s(33.00%)p0.00(0.04%)d2.03(66.95%)	0.000008527	2.861720877 Hartree
107	RY*(1)C6 s(0.01%)p1.00(98.21%)d0.02(1.79%)	0.007115866	1.062567645 Hartree
108	RY*(2)C6 s(2.99%)p29.86(89.38%)d2.55(7.62%)	0.005051944	1.144759799 Hartree
109	RY*(3)C6 s(95.30%)p0.04(3.49%)d0.01(1.21%)	0.000741439	0.918585688 Hartree
110	RY*(4)C6 s(0.00%)p1.00(84.18%)d0.19(15.82%)	0.000749912	0.841606326 Hartree
111	RY*(5)C6 s(0.00%)p1.00(2.66%)d36.59(97.34%)	0.000601462	1.841484574 Hartree
112	RY*(6)C6 s(0.00%)p1.00(13.16%)d6.60(86.84%)	0.000392649	1.695892350 Hartree
113	RY*(7)C6 s(2.43%)p0.36(0.86%)d39.72(96.70%)	0.000271082	2.412566127 Hartree
114	RY*(8)C6 s(0.58%)p13.56(7.92%)d99.99(91.50%)	0.000177200	2.207538912 Hartree
115	RY*(9)C6 s(69.50%)p0.00(0.17%)d0.44(30.33%)	0.000047521	3.686148244 Hartree
116	RY*(10)C6 s(29.28%)p0.00(0.08%)d2.41(70.64%)	0.000014591	2.738649019 Hartree
117	RY*(1)N7 s(3.16%)p30.34(95.97%)d0.27(0.86%)	0.013003420	1.058731563 Hartree
118	RY*(2)N7 s(0.40%)p99.99(42.72%)d99.99(56.88%)	0.005795594	1.695426495 Hartree
119	RY*(3)N7 s(0.00%)p1.00(9.48%)d9.55(90.52%)	0.005396546	1.802530526 Hartree
120	RY*(4)N7 s(9.15%)p4.50(41.18%)d5.43(49.66%)	0.003132146	1.766564848 Hartree
121	RY*(5)N7 s(0.00%)p1.00(25.03%)d2.99(74.97%)	0.001302392	1.565018000 Hartree
122	RY*(6)N7 s(2.83%)p3.40(9.62%)d30.92(87.55%)	0.001241013	2.294446732 Hartree
123	RY*(7)N7 s(76.32%)p0.03(2.51%)d0.28(21.16%)	0.000199401	1.604317707 Hartree
124	RY*(8)N7 s(71.12%)p0.11(8.14%)d0.29(20.74%)	0.000083665	2.824567735 Hartree
125	RY*(9)N7 s(0.00%)p1.00(65.76%)d0.52(34.24%)	0.000037865	1.125477805 Hartree
126	RY*(10)N7 s(37.13%)p0.00(0.00%)d1.69(62.87%)	0.000007050	2.876522581 Hartree
127	RY*(1)O8 s(71.62%)p0.35(25.02%)d0.05(3.36%)	0.001608861	1.544877647 Hartree
128	RY*(2)O8 s(0.40%)p99.99(96.12%)d8.82(3.49%)	0.000949350	1.083699659 Hartree
129	RY*(3)O8 s(0.00%)p1.00(94.06%)d0.06(5.94%)	0.000663682	1.019821012 Hartree
130	RY*(4)O8 s(5.44%)p7.32(39.86%)d10.05(54.69%)	0.000027108	1.725015264 Hartree
131	RY*(5)O8 s(22.57%)p1.44(32.51%)d1.99(44.92%)	0.000004897	1.648067165 Hartree
132	RY*(6)O8 s(99.59%)p0.00(0.37%)d0.00(0.04%)	0.000003572	3.363646141 Hartree
133	RY*(7)O8 s(0.00%)p1.00(0.60%)d99.99(99.40%)	0.000012588	1.873336910 Hartree
134	RY*(8)O8 s(0.00%)p1.00(5.43%)d17.43(94.57%)	0.000000329	1.921867950 Hartree
135	RY*(9)O8 s(0.15%)p43.03(6.44%)d99.99(93.41%)	0.000009711	2.215718340 Hartree
136	RY*(10)O8 s(0.07%)p0.66(0.04%)d99.99(99.89%)	0.000001426	2.029340635 Hartree
137	RY*(1)O9 s(1.13%)p83.43(94.61%)d3.75(4.25%)	0.002490357	1.085198770 Hartree
138	RY*(2)O9 s(0.00%)p1.00(92.11%)d0.09(7.89%)	0.002042118	1.014696576 Hartree
139	RY*(3)O9 s(69.82%)p0.31(21.91%)d0.12(8.28%)	0.000700952	1.651633820 Hartree
140	RY*(4)O9 s(5.82%)p10.14(58.98%)d6.05(35.20%)	0.000059309	1.526329057 Hartree
141	RY*(5)O9 s(0.00%)p1.00(0.63%)d99.99(99.37%)	0.000029068	1.828901430 Hartree
142	RY*(6)O9 s(24.46%)p0.78(19.20%)d2.30(56.33%)	0.000006038	1.845763567 Hartree
143	RY*(7)O9 s(0.41%)p8.91(3.61%)d99.99(95.98%)	0.000013361	2.368202545 Hartree
144	RY*(8)O9 s(98.12%)p0.02(1.64%)d0.00(0.24%)	0.000010354	3.279287206 Hartree
145	RY*(9)O9 s(0.00%)p1.00(7.50%)d12.33(92.50%)	0.000000392	1.970443595 Hartree
146	RY*(10)O9 s(0.09%)p4.84(0.44%)d99.99(99.46%)	0.000002797	2.020940269 Hartree
147	RY*(1)H10 s(100.00%)	0.001709746	0.575544670 Hartree
148	RY*(1)H11 s(100.00%)	0.000777479	0.548371300 Hartree
149	RY*(1)N12 s(0.00%)p1.00(88.27%)d0.13(11.73%)	0.001458244	1.427908570 Hartree
150	RY*(2)N12 s(0.00%)p1.00(86.67%)d0.15(13.33%)	0.001099205	0.825030137 Hartree
151	RY*(3)N12 s(8.41%)p10.68(89.87%)d0.20(1.71%)	0.000115142	0.897024012 Hartree
152	RY*(4)N12 s(60.13%)p0.05(2.99%)d0.61(36.88%)	0.000032172	1.896213451 Hartree
153	RY*(5)N12 s(19.82%)p0.13(2.58%)d3.91(77.59%)	0.000024842	2.403911271 Hartree
154	RY*(6)N12 s(0.01%)p1.00(11.77%)d7.50(88.22%)	0.000007479	2.014203199 Hartree
155	RY*(7)N12 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000009133	1.654148100 Hartree
156	RY*(8)N12 s(0.00%)p1.00(13.33%)d6.50(86.67%)	0.000002788	1.698689205 Hartree
157	RY*(9)N12 s(79.43%)p0.01(0.47%)d0.25(20.10%)	0.000004308	2.916079642 Hartree
158	RY*(10)N12 s(32.31%)p0.13(4.07%)d1.97(63.62%)	0.000003759	1.909086198 Hartree
159	RY*(1)H13 s(100.00%)	0.000786677	0.571601168 Hartree
160	RY*(1)H14 s(100.00%)	0.000792675	0.571385683 Hartree
161	RY*(1)H15 s(100.00%)	0.000787739	0.546904789 Hartree
162	RY*(1)H16 s(100.00%)	0.001466746	0.565916238 Hartree

Natural Bond Orbitals

Display Range		- / 162
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	807, 808	1.973367760	-0.700945079 Hartree
2	BD(2)C1-C2	809, 810	1.703881854	-0.269046346 Hartree
3	BD(1)C1-C6	811, 812	1.978514345	-0.716557802 Hartree
4	BD(1)C1-H16	813, 814	1.980464288	-0.544061658 Hartree
5	BD(1)C2-C3	815, 816	1.981002058	-0.717796462 Hartree
6	BD(1)C2-H15	817, 818	1.981098693	-0.547653865 Hartree
7	BD(1)C3-C4	819, 820	1.981047804	-0.717112926 Hartree
8	BD(1)C3-N12	821, 822	1.992967860	-0.730486476 Hartree
9	BD(1)C4-C5	823, 824	1.973940953	-0.698924890 Hartree
10	BD(2)C4-C5	825, 826	1.696853968	-0.266727720 Hartree
11	BD(1)C4-H11	827, 828	1.981266429	-0.546265168 Hartree
12	BD(1)C5-C6	829, 830	1.980122789	-0.713843385 Hartree
13	BD(1)C5-H10	831, 832	1.979796609	-0.538483368 Hartree
14	BD(1)C6-N7	833, 834	1.988733144	-0.788475053 Hartree
15	BD(1)N7-O8	835, 836	1.990406005	-0.736560156 Hartree
16	BD(1)N7-O9	837, 838	1.994728434	-1.042811383 Hartree
17	BD(2)N7-O9	839, 840	1.988230150	-0.434963722 Hartree
18	BD(1)N12-H13	841, 842	1.994143781	-0.653794610 Hartree
19	BD(1)N12-H14	843, 844	1.994156739	-0.653826067 Hartree
20	CR(1)C1	845	1.999056641	-10.094229333 Hartree
21	CR(1)C2	846	1.999035207	-10.086499913 Hartree
22	CR(1)C3	847	1.998882096	-10.149453563 Hartree
23	CR(1)C4	848	1.999035807	-10.085069221 Hartree
24	CR(1)C5	849	1.999064420	-10.091413416 Hartree
25	CR(1)C6	850	1.998748197	-10.136113948 Hartree
26	CR(1)N7	851	1.999504163	-14.428893591 Hartree
27	CR(1)O8	852	1.999942075	-18.998622964 Hartree
28	CR(1)O9	853	1.999834197	-18.989429227 Hartree
29	CR(1)N12	854	1.999620638	-14.256874115 Hartree
30	LP*(1)C3	855	0.940832526	-0.136788329 Hartree
31	LP(1)C6	856	1.106696900	-0.147613554 Hartree
32	LP(1)O8	857	1.988279145	-0.860728750 Hartree
33	LP(2)O8	858	1.946593162	-0.251222638 Hartree
34	LP(3)O8	859	1.545071643	-0.236563452 Hartree
35	LP(1)O9	860	1.981863262	-0.811896681 Hartree
36	LP(2)O9	861	1.869206631	-0.294923712 Hartree
37	LP(1)N12	862	1.823053598	-0.260894517 Hartree
38	RY*(1)C1	863	0.004445011	1.185922091 Hartree
39	RY*(2)C1	864	0.003451485	0.746006327 Hartree
40	RY*(3)C1	865	0.000893329	1.569862352 Hartree
41	RY*(4)C1	866	0.000384595	0.977209107 Hartree
42	RY*(5)C1	867	0.000267900	1.113485388 Hartree
43	RY*(6)C1	868	0.000079451	2.321701111 Hartree
44	RY*(7)C1	869	0.000034283	3.535191313 Hartree
45	RY*(8)C1	870	0.000039223	2.187236474 Hartree
46	RY*(9)C1	871	0.000014031	1.719115266 Hartree
47	RY*(10)C1	872	0.000008951	2.866137621 Hartree
48	RY*(1)C2	873	0.003976726	1.238816203 Hartree
49	RY*(2)C2	874	0.002445203	0.715528803 Hartree
50	RY*(3)C2	875	0.000484436	1.786994265 Hartree
51	RY*(4)C2	876	0.000424113	0.763201611 Hartree
52	RY*(5)C2	877	0.000278935	1.068816272 Hartree
53	RY*(6)C2	878	0.000080206	2.409980946 Hartree
54	RY*(7)C2	879	0.000036215	3.514054145 Hartree
55	RY*(8)C2	880	0.000013504	2.422546338 Hartree
56	RY*(9)C2	881	0.000018630	1.717053694 Hartree
57	RY*(10)C2	882	0.000011134	2.545858888 Hartree
58	RY*(1)C3	883	0.006580173	1.022228798 Hartree
59	RY*(2)C3	884	0.004370313	1.227255814 Hartree
60	RY*(3)C3	885	0.001456067	1.830958750 Hartree
61	RY*(4)C3	886	0.000598559	1.872933914 Hartree
62	RY*(5)C3	887	0.000228644	0.938775163 Hartree
63	RY*(6)C3	888	0.000149576	2.319614812 Hartree
64	RY*(7)C3	889	0.000119966	2.113584133 Hartree
65	RY*(8)C3	890	0.000109348	0.650433196 Hartree
66	RY*(9)C3	891	0.000059058	3.802064768 Hartree
67	RY*(10)C3	892	0.000005581	2.622109692 Hartree
68	RY*(1)C4	893	0.003964081	1.241917996 Hartree
69	RY*(2)C4	894	0.002418162	0.716547230 Hartree
70	RY*(3)C4	895	0.000495332	1.596014800 Hartree
71	RY*(4)C4	896	0.000391638	0.954800110 Hartree
72	RY*(5)C4	897	0.000277387	1.064463331 Hartree
73	RY*(6)C4	898	0.000080522	2.414533759 Hartree
74	RY*(7)C4	899	0.000035922	3.562249311 Hartree
75	RY*(8)C4	900	0.000014895	2.264005712 Hartree
76	RY*(9)C4	901	0.000019418	1.720366353 Hartree
77	RY*(10)C4	902	0.000009976	2.664529024 Hartree
78	RY*(1)C5	903	0.004518566	1.183051926 Hartree
79	RY*(2)C5	904	0.003533888	0.748247608 Hartree
80	RY*(3)C5	905	0.000876665	1.587853767 Hartree
81	RY*(4)C5	906	0.000350976	0.970124007 Hartree
82	RY*(5)C5	907	0.000279136	1.139134530 Hartree
83	RY*(6)C5	908	0.000082936	2.306043671 Hartree
84	RY*(7)C5	909	0.000051872	2.649852240 Hartree
85	RY*(8)C5	910	0.000031747	3.084546496 Hartree
86	RY*(9)C5	911	0.000012347	1.716280051 Hartree
87	RY*(10)C5	912	0.000008527	2.861720877 Hartree
88	RY*(1)C6	913	0.007115866	1.062567645 Hartree
89	RY*(2)C6	914	0.005051944	1.144759799 Hartree
90	RY*(3)C6	915	0.000741439	0.918585688 Hartree
91	RY*(4)C6	916	0.000749912	0.841606326 Hartree
92	RY*(5)C6	917	0.000601462	1.841484574 Hartree
93	RY*(6)C6	918	0.000392649	1.695892350 Hartree
94	RY*(7)C6	919	0.000271082	2.412566127 Hartree
95	RY*(8)C6	920	0.000177200	2.207538912 Hartree
96	RY*(9)C6	921	0.000047521	3.686148244 Hartree
97	RY*(10)C6	922	0.000014591	2.738649019 Hartree
98	RY*(1)N7	923	0.013003420	1.058731563 Hartree
99	RY*(2)N7	924	0.005795594	1.695426495 Hartree
100	RY*(3)N7	925	0.005396546	1.802530526 Hartree
101	RY*(4)N7	926	0.003132146	1.766564848 Hartree
102	RY*(5)N7	927	0.001302392	1.565018000 Hartree
103	RY*(6)N7	928	0.001241013	2.294446732 Hartree
104	RY*(7)N7	929	0.000199401	1.604317707 Hartree
105	RY*(8)N7	930	0.000083665	2.824567735 Hartree
106	RY*(9)N7	931	0.000037865	1.125477805 Hartree
107	RY*(10)N7	932	0.000007050	2.876522581 Hartree
108	RY*(1)O8	933	0.001608861	1.544877647 Hartree
109	RY*(2)O8	934	0.000949350	1.083699659 Hartree
110	RY*(3)O8	935	0.000663682	1.019821012 Hartree
111	RY*(4)O8	936	0.000027108	1.725015264 Hartree
112	RY*(5)O8	937	0.000004897	1.648067165 Hartree
113	RY*(6)O8	938	0.000003572	3.363646141 Hartree
114	RY*(7)O8	939	0.000012588	1.873336910 Hartree
115	RY*(8)O8	940	0.000000329	1.921867950 Hartree
116	RY*(9)O8	941	0.000009711	2.215718340 Hartree
117	RY*(10)O8	942	0.000001426	2.029340635 Hartree
118	RY*(1)O9	943	0.002490357	1.085198770 Hartree
119	RY*(2)O9	944	0.002042118	1.014696576 Hartree
120	RY*(3)O9	945	0.000700952	1.651633820 Hartree
121	RY*(4)O9	946	0.000059309	1.526329057 Hartree
122	RY*(5)O9	947	0.000029068	1.828901430 Hartree
123	RY*(6)O9	948	0.000006038	1.845763567 Hartree
124	RY*(7)O9	949	0.000013361	2.368202545 Hartree
125	RY*(8)O9	950	0.000010354	3.279287206 Hartree
126	RY*(9)O9	951	0.000000392	1.970443595 Hartree
127	RY*(10)O9	952	0.000002797	2.020940269 Hartree
128	RY*(1)H10	953	0.001709746	0.575544670 Hartree
129	RY*(1)H11	954	0.000777479	0.548371300 Hartree
130	RY*(1)N12	955	0.001458244	1.427908570 Hartree
131	RY*(2)N12	956	0.001099205	0.825030137 Hartree
132	RY*(3)N12	957	0.000115142	0.897024012 Hartree
133	RY*(4)N12	958	0.000032172	1.896213451 Hartree
134	RY*(5)N12	959	0.000024842	2.403911271 Hartree
135	RY*(6)N12	960	0.000007479	2.014203199 Hartree
136	RY*(7)N12	961	0.000009133	1.654148100 Hartree
137	RY*(8)N12	962	0.000002788	1.698689205 Hartree
138	RY*(9)N12	963	0.000004308	2.916079642 Hartree
139	RY*(10)N12	964	0.000003759	1.909086198 Hartree
140	RY*(1)H13	965	0.000786677	0.571601168 Hartree
141	RY*(1)H14	966	0.000792675	0.571385683 Hartree
142	RY*(1)H15	967	0.000787739	0.546904789 Hartree
143	RY*(1)H16	968	0.001466746	0.565916238 Hartree
144	BD*(1)C1-C2		0.010517886	0.514409266 Hartree
145	BD*(2)C1-C2		0.298476476	0.000107675 Hartree
146	BD*(1)C1-C6		0.018808033	0.508243461 Hartree
147	BD*(1)C1-H16		0.011281594	0.454588377 Hartree
148	BD*(1)C2-C3		0.017623347	0.508800537 Hartree
149	BD*(1)C2-H15		0.010242108	0.440648427 Hartree
150	BD*(1)C3-C4		0.017693666	0.509434162 Hartree
151	BD*(1)C3-N12		0.021599445	0.280471872 Hartree
152	BD*(1)C4-C5		0.010772885	0.516489655 Hartree
153	BD*(2)C4-C5		0.290094267	0.002857230 Hartree
154	BD*(1)C4-H11		0.010254521	0.442209408 Hartree
155	BD*(1)C5-C6		0.018224170	0.510111854 Hartree
156	BD*(1)C5-H10		0.011542044	0.462833083 Hartree
157	BD*(1)C6-N7		0.085014213	0.243168751 Hartree
158	BD*(1)N7-O8		0.098562732	0.124680205 Hartree
159	BD*(1)N7-O9		0.032627743	0.378863511 Hartree
160	BD*(2)N7-O9		0.587939005	-0.126280421 Hartree
161	BD*(1)N12-H13		0.004025603	0.354083422 Hartree
162	BD*(1)N12-H14		0.004060483	0.353835951 Hartree

Quote

ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980)