WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₇H₁₀N₂
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-382.257305898 Hartree
Dipole Moment	4.5375 Debye
Server	batch (390459)
CPU time	225.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.6005392	0.12010106005
b	1.2175917	0.04061448737
c	0.9211289	0.03072555281

Partial Charges

Atom	Symbol	Charge
1	C	-0.313413
2	N	-0.467959
3	C	0.390184
4	C	-0.204074
5	C	0.030400
6	N	-0.427747
7	C	0.030400
8	C	-0.204074
9	H	0.125039
10	H	0.130789
11	H	0.130789
12	H	0.125039
13	C	-0.313413
14	H	0.167430
15	H	0.157763
16	H	0.158826
17	H	0.167430
18	H	0.158826
19	H	0.157763

Molecular Orbitals

Display Range		- / 155
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.36411 Hartree
2	-	2	-14.30402 Hartree
3	-	2	-10.23657 Hartree
4	-	2	-10.22639 Hartree
5	-	2	-10.22638 Hartree
6	-	2	-10.20697 Hartree
7	-	2	-10.20696 Hartree
8	-	2	-10.18085 Hartree
9	-	2	-10.18084 Hartree
10	-	2	-0.95774 Hartree
11	-	2	-0.91630 Hartree
12	-	2	-0.78480 Hartree
13	-	2	-0.75221 Hartree
14	-	2	-0.72885 Hartree
15	-	2	-0.67996 Hartree
16	-	2	-0.61376 Hartree
17	-	2	-0.58562 Hartree
18	-	2	-0.53190 Hartree
19	-	2	-0.49453 Hartree
20	-	2	-0.47294 Hartree
21	-	2	-0.46176 Hartree
22	-	2	-0.44679 Hartree
23	-	2	-0.43512 Hartree
24	-	2	-0.41955 Hartree
25	-	2	-0.41702 Hartree
26	-	2	-0.40066 Hartree
27	-	2	-0.38895 Hartree
28	-	2	-0.38000 Hartree
29	-	2	-0.34368 Hartree
30	-	2	-0.30646 Hartree
31	-	2	-0.24758 Hartree
32	-	2	-0.23869 Hartree
33	-	2	-0.20653 Hartree
34	-	0	0.00531 Hartree
35	-	0	0.00763 Hartree
36	-	0	0.08121 Hartree
37	-	0	0.10016 Hartree
38	-	0	0.11938 Hartree
39	-	0	0.12529 Hartree
40	-	0	0.15157 Hartree
41	-	0	0.15674 Hartree
42	-	0	0.16299 Hartree
43	-	0	0.16517 Hartree
44	-	0	0.17234 Hartree
45	-	0	0.17393 Hartree
46	-	0	0.19111 Hartree
47	-	0	0.21651 Hartree
48	-	0	0.24004 Hartree
49	-	0	0.24205 Hartree
50	-	0	0.31877 Hartree
51	-	0	0.33510 Hartree
52	-	0	0.33921 Hartree
53	-	0	0.37378 Hartree
54	-	0	0.46960 Hartree
55	-	0	0.47295 Hartree
56	-	0	0.48594 Hartree
57	-	0	0.50713 Hartree
58	-	0	0.51882 Hartree
59	-	0	0.53589 Hartree
60	-	0	0.55408 Hartree
61	-	0	0.58350 Hartree
62	-	0	0.59064 Hartree
63	-	0	0.59933 Hartree
64	-	0	0.61823 Hartree
65	-	0	0.62497 Hartree
66	-	0	0.62684 Hartree
67	-	0	0.65506 Hartree
68	-	0	0.66463 Hartree
69	-	0	0.69697 Hartree
70	-	0	0.71947 Hartree
71	-	0	0.72016 Hartree
72	-	0	0.72965 Hartree
73	-	0	0.79684 Hartree
74	-	0	0.81358 Hartree
75	-	0	0.82614 Hartree
76	-	0	0.83701 Hartree
77	-	0	0.84093 Hartree
78	-	0	0.85540 Hartree
79	-	0	0.86677 Hartree
80	-	0	0.88062 Hartree
81	-	0	0.88489 Hartree
82	-	0	0.90434 Hartree
83	-	0	0.91660 Hartree
84	-	0	0.93540 Hartree
85	-	0	0.95166 Hartree
86	-	0	0.96059 Hartree
87	-	0	0.96914 Hartree
88	-	0	0.99649 Hartree
89	-	0	1.02301 Hartree
90	-	0	1.06740 Hartree
91	-	0	1.10855 Hartree
92	-	0	1.14892 Hartree
93	-	0	1.16313 Hartree
94	-	0	1.22226 Hartree
95	-	0	1.25235 Hartree
96	-	0	1.26876 Hartree
97	-	0	1.33432 Hartree
98	-	0	1.33651 Hartree
99	-	0	1.37662 Hartree
100	-	0	1.37777 Hartree
101	-	0	1.44503 Hartree
102	-	0	1.48440 Hartree
103	-	0	1.50734 Hartree
104	-	0	1.51478 Hartree
105	-	0	1.54775 Hartree
106	-	0	1.56941 Hartree
107	-	0	1.57764 Hartree
108	-	0	1.71626 Hartree
109	-	0	1.79761 Hartree
110	-	0	1.80408 Hartree
111	-	0	1.82176 Hartree
112	-	0	1.87194 Hartree
113	-	0	1.89805 Hartree
114	-	0	1.93962 Hartree
115	-	0	1.95332 Hartree
116	-	0	1.97409 Hartree
117	-	0	2.01873 Hartree
118	-	0	2.02767 Hartree
119	-	0	2.05178 Hartree
120	-	0	2.10305 Hartree
121	-	0	2.14659 Hartree
122	-	0	2.14723 Hartree
123	-	0	2.19657 Hartree
124	-	0	2.20716 Hartree
125	-	0	2.21132 Hartree
126	-	0	2.21270 Hartree
127	-	0	2.25034 Hartree
128	-	0	2.29151 Hartree
129	-	0	2.30029 Hartree
130	-	0	2.31168 Hartree
131	-	0	2.39602 Hartree
132	-	0	2.41675 Hartree
133	-	0	2.48576 Hartree
134	-	0	2.57003 Hartree
135	-	0	2.57014 Hartree
136	-	0	2.58902 Hartree
137	-	0	2.61195 Hartree
138	-	0	2.63357 Hartree
139	-	0	2.71067 Hartree
140	-	0	2.71402 Hartree
141	-	0	2.78391 Hartree
142	-	0	2.78803 Hartree
143	-	0	2.90322 Hartree
144	-	0	2.99685 Hartree
145	-	0	3.19340 Hartree
146	-	0	3.39309 Hartree
147	-	0	4.01792 Hartree
148	-	0	4.08709 Hartree
149	-	0	4.11580 Hartree
150	-	0	4.15541 Hartree
151	-	0	4.26104 Hartree
152	-	0	4.28540 Hartree
153	-	0	4.33792 Hartree
154	-	0	4.36494 Hartree
155	-	0	4.66926 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.47196
2	N	-0.43779
3	C	0.20203
4	C	-0.33848
5	C	0.02968
6	N	-0.49002
7	C	0.02968
8	C	-0.33848
9	H	0.23787
10	H	0.22045
11	H	0.22045
12	H	0.23787
13	C	-0.47196
14	H	0.22999
15	H	0.23486
16	H	0.22048
17	H	0.22999
18	H	0.22048
19	H	0.23486

Natural Atomic Orbitals

Display Range		- / 155
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994384	-10.226354658 Hartree
2	C1 Val(2s)	1.087149282	-0.202279022 Hartree
3	C1 Ryd(3s)	0.000934098	1.205272428 Hartree
4	C1 Ryd(4s)	0.000025913	4.228846894 Hartree
5	C1 Val(2p)	1.240324254	-0.105499298 Hartree
6	C1 Ryd(3p)	0.000691717	0.612388886 Hartree
7	C1 Val(2p)	1.149044609	-0.095849058 Hartree
8	C1 Ryd(3p)	0.002890836	0.733997731 Hartree
9	C1 Val(2p)	0.983291546	-0.067984396 Hartree
10	C1 Ryd(3p)	0.002047996	0.539603720 Hartree
11	C1 Ryd(3d)	0.000420118	1.824444892 Hartree
12	C1 Ryd(3d)	0.001931418	2.114182502 Hartree
13	C1 Ryd(3d)	0.000941088	2.098489332 Hartree
14	C1 Ryd(3d)	0.001480889	2.169792637 Hartree
15	C1 Ryd(3d)	0.000787177	2.079115495 Hartree
16	N2 Cor(1s)	1.999999748	-14.364065255 Hartree
17	N2 Val(2s)	1.176341506	-0.388629490 Hartree
18	N2 Ryd(3s)	0.000651435	1.875922497 Hartree
19	N2 Ryd(4s)	0.000013357	3.768064968 Hartree
20	N2 Val(2p)	1.713938969	-0.236386557 Hartree
21	N2 Ryd(3p)	0.004883033	0.895406014 Hartree
22	N2 Val(2p)	1.275795726	-0.191805943 Hartree
23	N2 Ryd(3p)	0.000815311	1.128745869 Hartree
24	N2 Val(2p)	1.260442807	-0.195558806 Hartree
25	N2 Ryd(3p)	0.001289696	1.431364291 Hartree
26	N2 Ryd(3d)	0.000473400	1.924846579 Hartree
27	N2 Ryd(3d)	0.000389138	1.915827042 Hartree
28	N2 Ryd(3d)	0.000697301	2.380911993 Hartree
29	N2 Ryd(3d)	0.001158340	2.347453308 Hartree
30	N2 Ryd(3d)	0.000902074	2.310996908 Hartree
31	C3 Cor(1s)	1.999996452	-10.236540400 Hartree
32	C3 Val(2s)	0.833195476	-0.044897517 Hartree
33	C3 Ryd(3s)	0.001090004	0.993622917 Hartree
34	C3 Ryd(4s)	0.000100140	4.152027948 Hartree
35	C3 Val(2p)	0.946537456	-0.103700700 Hartree
36	C3 Ryd(3p)	0.000792574	0.670643162 Hartree
37	C3 Val(2p)	0.899617176	0.030952137 Hartree
38	C3 Ryd(3p)	0.004116330	1.097904242 Hartree
39	C3 Val(2p)	1.101348826	-0.017683414 Hartree
40	C3 Ryd(3p)	0.006309516	1.056821914 Hartree
41	C3 Ryd(3d)	0.001743737	1.981369331 Hartree
42	C3 Ryd(3d)	0.000612130	1.917553160 Hartree
43	C3 Ryd(3d)	0.000853548	2.542103163 Hartree
44	C3 Ryd(3d)	0.000776533	2.392797744 Hartree
45	C3 Ryd(3d)	0.000882788	2.383139852 Hartree
46	C4 Cor(1s)	1.999996333	-10.180820893 Hartree
47	C4 Val(2s)	0.966492686	-0.088810594 Hartree
48	C4 Ryd(3s)	0.000604676	1.137988635 Hartree
49	C4 Ryd(4s)	0.000069732	4.169741108 Hartree
50	C4 Val(2p)	1.096043696	-0.104563299 Hartree
51	C4 Ryd(3p)	0.001000659	0.639763575 Hartree
52	C4 Val(2p)	1.108703042	-0.014671137 Hartree
53	C4 Ryd(3p)	0.003197198	0.920593210 Hartree
54	C4 Val(2p)	1.155895452	-0.026978133 Hartree
55	C4 Ryd(3p)	0.003204731	1.060364747 Hartree
56	C4 Ryd(3d)	0.000396969	1.916472198 Hartree
57	C4 Ryd(3d)	0.000352675	1.840814020 Hartree
58	C4 Ryd(3d)	0.000951115	2.377186368 Hartree
59	C4 Ryd(3d)	0.000684834	2.361218345 Hartree
60	C4 Ryd(3d)	0.000884626	2.342951332 Hartree
61	C5 Cor(1s)	1.999996603	-10.206940068 Hartree
62	C5 Val(2s)	0.932993229	-0.083835753 Hartree
63	C5 Ryd(3s)	0.001345333	1.144545035 Hartree
64	C5 Ryd(4s)	0.000120930	3.927080796 Hartree
65	C5 Val(2p)	0.929337610	-0.093963096 Hartree
66	C5 Ryd(3p)	0.000778843	0.612128913 Hartree
67	C5 Val(2p)	1.039083961	0.024965403 Hartree
68	C5 Ryd(3p)	0.008767830	0.727893384 Hartree
69	C5 Val(2p)	1.045102299	-0.003716765 Hartree
70	C5 Ryd(3p)	0.007401076	0.970271595 Hartree
71	C5 Ryd(3d)	0.000775699	1.946813914 Hartree
72	C5 Ryd(3d)	0.000733825	1.897680782 Hartree
73	C5 Ryd(3d)	0.001609646	2.425396438 Hartree
74	C5 Ryd(3d)	0.000723238	2.368530585 Hartree
75	C5 Ryd(3d)	0.001554727	2.293307264 Hartree
76	N6 Cor(1s)	1.999998213	-14.303987872 Hartree
77	N6 Val(2s)	1.386128588	-0.355354575 Hartree
78	N6 Ryd(3s)	0.000655701	1.826466082 Hartree
79	N6 Ryd(4s)	0.000005934	3.894816882 Hartree
80	N6 Val(2p)	1.201682270	-0.147330364 Hartree
81	N6 Ryd(3p)	0.000681297	0.856146930 Hartree
82	N6 Val(2p)	1.677963250	-0.174723516 Hartree
83	N6 Ryd(3p)	0.005980937	0.904405534 Hartree
84	N6 Val(2p)	1.203567585	-0.091707912 Hartree
85	N6 Ryd(3p)	0.003744807	1.169249765 Hartree
86	N6 Ryd(3d)	0.002437477	1.875763364 Hartree
87	N6 Ryd(3d)	0.000376163	1.957421260 Hartree
88	N6 Ryd(3d)	0.002870418	2.585568440 Hartree
89	N6 Ryd(3d)	0.002824096	2.060271640 Hartree
90	N6 Ryd(3d)	0.001108139	2.345418719 Hartree
91	C7 Cor(1s)	1.999996603	-10.206940068 Hartree
92	C7 Val(2s)	0.932993229	-0.083835753 Hartree
93	C7 Ryd(3s)	0.001345333	1.144545035 Hartree
94	C7 Ryd(4s)	0.000120930	3.927080796 Hartree
95	C7 Val(2p)	0.929337610	-0.093963096 Hartree
96	C7 Ryd(3p)	0.000778843	0.612128913 Hartree
97	C7 Val(2p)	1.039083961	0.024965403 Hartree
98	C7 Ryd(3p)	0.008767830	0.727893384 Hartree
99	C7 Val(2p)	1.045102299	-0.003716765 Hartree
100	C7 Ryd(3p)	0.007401076	0.970271595 Hartree
101	C7 Ryd(3d)	0.000775699	1.946813914 Hartree
102	C7 Ryd(3d)	0.000733825	1.897680782 Hartree
103	C7 Ryd(3d)	0.001609646	2.425396438 Hartree
104	C7 Ryd(3d)	0.000723238	2.368530585 Hartree
105	C7 Ryd(3d)	0.001554727	2.293307264 Hartree
106	C8 Cor(1s)	1.999996333	-10.180820893 Hartree
107	C8 Val(2s)	0.966492686	-0.088810594 Hartree
108	C8 Ryd(3s)	0.000604676	1.137988635 Hartree
109	C8 Ryd(4s)	0.000069732	4.169741108 Hartree
110	C8 Val(2p)	1.096043696	-0.104563299 Hartree
111	C8 Ryd(3p)	0.001000659	0.639763575 Hartree
112	C8 Val(2p)	1.108703042	-0.014671137 Hartree
113	C8 Ryd(3p)	0.003197198	0.920593210 Hartree
114	C8 Val(2p)	1.155895452	-0.026978133 Hartree
115	C8 Ryd(3p)	0.003204731	1.060364747 Hartree
116	C8 Ryd(3d)	0.000396969	1.916472198 Hartree
117	C8 Ryd(3d)	0.000352675	1.840814020 Hartree
118	C8 Ryd(3d)	0.000951115	2.377186368 Hartree
119	C8 Ryd(3d)	0.000684834	2.361218345 Hartree
120	C8 Ryd(3d)	0.000884626	2.342951332 Hartree
121	H9 Val(1s)	0.761111420	0.106541864 Hartree
122	H9 Ryd(2s)	0.001015218	0.647985008 Hartree
123	H10 Val(1s)	0.778446616	0.112015387 Hartree
124	H10 Ryd(2s)	0.001100705	0.595989236 Hartree
125	H11 Val(1s)	0.778446616	0.112015387 Hartree
126	H11 Ryd(2s)	0.001100705	0.595989236 Hartree
127	H12 Val(1s)	0.761111420	0.106541864 Hartree
128	H12 Ryd(2s)	0.001015218	0.647985008 Hartree
129	C13 Cor(1s)	1.999994384	-10.226354658 Hartree
130	C13 Val(2s)	1.087149282	-0.202279022 Hartree
131	C13 Ryd(3s)	0.000934098	1.205272428 Hartree
132	C13 Ryd(4s)	0.000025913	4.228846894 Hartree
133	C13 Val(2p)	1.240324254	-0.105499298 Hartree
134	C13 Ryd(3p)	0.000691717	0.612388886 Hartree
135	C13 Val(2p)	1.149044609	-0.095849058 Hartree
136	C13 Ryd(3p)	0.002890836	0.733997731 Hartree
137	C13 Val(2p)	0.983291546	-0.067984396 Hartree
138	C13 Ryd(3p)	0.002047996	0.539603720 Hartree
139	C13 Ryd(3d)	0.000420118	1.824444892 Hartree
140	C13 Ryd(3d)	0.001931418	2.114182502 Hartree
141	C13 Ryd(3d)	0.000941088	2.098489332 Hartree
142	C13 Ryd(3d)	0.001480889	2.169792637 Hartree
143	C13 Ryd(3d)	0.000787177	2.079115495 Hartree
144	H14 Val(1s)	0.768510320	0.079607512 Hartree
145	H14 Ryd(2s)	0.001498945	0.672603565 Hartree
146	H15 Val(1s)	0.764573834	0.079336378 Hartree
147	H15 Ryd(2s)	0.000565269	0.646647697 Hartree
148	H16 Val(1s)	0.777296529	0.075217272 Hartree
149	H16 Ryd(2s)	0.002227843	0.650937126 Hartree
150	H17 Val(1s)	0.768510320	0.079607512 Hartree
151	H17 Ryd(2s)	0.001498945	0.672603565 Hartree
152	H18 Val(1s)	0.777296529	0.075217272 Hartree
153	H18 Ryd(2s)	0.002227843	0.650937126 Hartree
154	H19 Val(1s)	0.764573834	0.079336378 Hartree
155	H19 Ryd(2s)	0.000565269	0.646647697 Hartree

Natural Hybrid Orbitals

Display Range		- / 155
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994384	-10.226354658 Hartree
2	CR(1)N2 s(100.00%)	1.999999748	-14.364065255 Hartree
3	CR(1)C3 s(100.00%)	1.999996452	-10.236540400 Hartree
4	CR(1)C4 s(100.00%)	1.999996333	-10.180820893 Hartree
5	CR(1)C5 s(100.00%)	1.999996603	-10.206940068 Hartree
6	CR(1)N6 s(100.00%)	1.999998213	-14.303987872 Hartree
7	CR(1)C7 s(100.00%)	1.999996603	-10.206940068 Hartree
8	CR(1)C8 s(100.00%)	1.999996333	-10.180820893 Hartree
9	CR(1)C13 s(100.00%)	1.999994384	-10.226354658 Hartree
10	LP(1)N2 s(1.15%)p85.97(98.84%)d0.01(0.01%)	1.721234000	-0.239358811 Hartree
11	LP(1)N6 s(30.96%)p2.23(68.92%)d0.00(0.13%)	1.924514967	-0.273614873 Hartree
12	BD(1)C1(N2) 1s(24.44%)p3.09(75.42%)d0.01(0.14%)	0.761191976	-0.027719612 Hartree
13	BD(1)N2(C1) 2s(31.51%)p2.17(68.44%)d0.00(0.05%)	1.240970232	-0.265135710 Hartree
14	BD(1)C1(H17) 1s(25.25%)p2.96(74.67%)d0.00(0.09%)	1.237439238	-0.139052972 Hartree
15	BD(1)H17(C1) 17s(100.00%)	0.768500778	0.081671680 Hartree
16	BD(1)C1(H18) 1s(25.35%)p2.94(74.56%)d0.00(0.09%)	1.236927755	-0.140275639 Hartree
17	BD(1)H18(C1) 18s(100.00%)	0.777270263	0.078571784 Hartree
18	BD(1)C1(H19) 1s(25.02%)p2.99(74.89%)d0.00(0.09%)	1.231016829	-0.135983609 Hartree
19	BD(1)H19(C1) 19s(100.00%)	0.764573672	0.079602427 Hartree
20	BD(1)N2(C3) 2s(35.74%)p1.80(64.19%)d0.00(0.07%)	1.225919775	-0.237908823 Hartree
21	BD(1)C3(N2) 3s(30.21%)p2.31(69.69%)d0.00(0.10%)	0.789994930	0.028631254 Hartree
22	BD(1)N2(C13) 2s(31.51%)p2.17(68.44%)d0.00(0.05%)	1.240970232	-0.265135710 Hartree
23	BD(1)C13(N2) 13s(24.44%)p3.09(75.42%)d0.01(0.14%)	0.761191976	-0.027719612 Hartree
24	BD(1)C3(C4) 3s(34.84%)p1.87(65.11%)d0.00(0.05%)	1.023429627	-0.024359340 Hartree
25	BD(1)C4(C3) 4s(34.23%)p1.92(65.70%)d0.00(0.07%)	0.971836796	-0.001005290 Hartree
26	BD(1)C3(C8) 3s(34.84%)p1.87(65.11%)d0.00(0.05%)	1.023429664	-0.024359561 Hartree
27	BD(1)C8(C3) 8s(34.23%)p1.92(65.70%)d0.00(0.07%)	0.971837755	-0.001005504 Hartree
28	BD(2)C3(C8) 3s(0.00%)p1.00(99.95%)d0.00(0.04%)	0.946424763	-0.103869524 Hartree
29	BD(2)C8(C3) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.096576067	-0.104850560 Hartree
30	BD(1)C4(C5) 4s(35.84%)p1.79(64.10%)d0.00(0.06%)	1.031496339	-0.002368295 Hartree
31	BD(1)C5(C4) 5s(38.30%)p1.61(61.63%)d0.00(0.07%)	0.977245716	0.012946597 Hartree
32	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.096634613	-0.105093487 Hartree
33	BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.929677377	-0.095215786 Hartree
34	BD(1)C4(H12) 4s(29.85%)p2.35(70.08%)d0.00(0.07%)	1.231832802	-0.110399045 Hartree
35	BD(1)H12(C4) 12s(100.00%)	0.761109952	0.107305788 Hartree
36	BD(1)C5(N6) 5s(32.04%)p2.12(67.85%)d0.00(0.11%)	0.822872196	0.053554098 Hartree
37	BD(1)N6(C5) 6s(34.50%)p1.89(65.32%)d0.01(0.18%)	1.177063458	-0.168472981 Hartree
38	BD(1)C5(H11) 5s(29.58%)p2.38(70.34%)d0.00(0.08%)	1.225217882	-0.102103666 Hartree
39	BD(1)H11(C5) 11s(100.00%)	0.778437315	0.113900374 Hartree
40	BD(1)N6(C7) 6s(34.50%)p1.89(65.32%)d0.01(0.18%)	1.177064134	-0.168472928 Hartree
41	BD(1)C7(N6) 7s(32.04%)p2.12(67.85%)d0.00(0.11%)	0.822872353	0.053553522 Hartree
42	BD(2)N6(C7) 6s(0.00%)p1.00(99.79%)d0.00(0.21%)	1.203706002	-0.146931448 Hartree
43	BD(2)C7(N6) 7s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.929483139	-0.093473657 Hartree
44	BD(1)C7(C8) 7s(38.30%)p1.61(61.63%)d0.00(0.07%)	0.977245465	0.012946654 Hartree
45	BD(1)C8(C7) 8s(35.84%)p1.79(64.10%)d0.00(0.06%)	1.031496384	-0.002368345 Hartree
46	BD(1)C7(H10) 7s(29.58%)p2.38(70.34%)d0.00(0.08%)	1.225218462	-0.102103932 Hartree
47	BD(1)H10(C7) 10s(100.00%)	0.778437315	0.113900374 Hartree
48	BD(1)C8(H9) 8s(29.85%)p2.35(70.08%)d0.00(0.07%)	1.231829320	-0.110398906 Hartree
49	BD(1)H9(C8) 9s(100.00%)	0.761109952	0.107305788 Hartree
50	BD(1)C13(H14) 13s(25.25%)p2.96(74.67%)d0.00(0.09%)	1.237439238	-0.139052972 Hartree
51	BD(1)H14(C13) 14s(100.00%)	0.768500778	0.081671680 Hartree
52	BD(1)C13(H15) 13s(25.02%)p2.99(74.89%)d0.00(0.09%)	1.231016829	-0.135983609 Hartree
53	BD(1)H15(C13) 15s(100.00%)	0.764573672	0.079602427 Hartree
54	BD(1)C13(H16) 13s(25.35%)p2.94(74.56%)d0.00(0.09%)	1.236927755	-0.140275639 Hartree
55	BD(1)H16(C13) 16s(100.00%)	0.777270263	0.078571784 Hartree
56	RY(1)C1 s(0.69%)p99.99(91.95%)d10.60(7.35%)	0.002682053	0.893277671 Hartree
57	RY(2)C1 s(2.55%)p12.74(32.46%)d25.50(64.99%)	0.001550739	1.581758770 Hartree
58	RY(3)C1 s(33.46%)p1.78(59.51%)d0.21(7.03%)	0.000741859	0.821783744 Hartree
59	RY(4)C1 s(7.44%)p8.36(62.16%)d4.09(30.40%)	0.000283777	1.162183379 Hartree
60	RY(5)C1 s(21.45%)p1.20(25.75%)d2.46(52.80%)	0.000089691	1.647602108 Hartree
61	RY(6)C1 s(3.64%)p0.99(3.61%)d25.46(92.74%)	0.000016603	2.143112162 Hartree
62	RY(7)C1 s(11.77%)p0.33(3.94%)d7.16(84.29%)	0.000011194	2.067437696 Hartree
63	RY(8)C1 s(38.88%)p0.06(2.44%)d1.51(58.68%)	0.000005830	2.717956025 Hartree
64	RY(9)C1 s(38.85%)p0.03(1.08%)d1.55(60.07%)	0.000002299	2.804603415 Hartree
65	RY(10)C1 s(41.20%)p0.43(17.55%)d1.00(41.25%)	0.000001099	1.737839604 Hartree
66	RY(1)N2 s(1.70%)p57.64(97.98%)d0.19(0.32%)	0.004910956	0.897240821 Hartree
67	RY(2)N2 s(0.00%)p1.00(80.75%)d0.24(19.25%)	0.001579325	1.729306528 Hartree
68	RY(3)N2 s(20.26%)p1.87(37.91%)d2.07(41.83%)	0.000830266	1.842865018 Hartree
69	RY(4)N2 s(68.54%)p0.45(30.51%)d0.01(0.95%)	0.000558646	1.807597063 Hartree
70	RY(5)N2 s(0.00%)p1.00(0.26%)d99.99(99.74%)	0.000323067	1.921641437 Hartree
71	RY(6)N2 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000287112	1.910278376 Hartree
72	RY(7)N2 s(14.83%)p2.09(31.01%)d3.65(54.16%)	0.000117908	2.030017676 Hartree
73	RY(8)N2 s(0.00%)p1.00(19.26%)d4.19(80.74%)	0.000079495	2.087425440 Hartree
74	RY(9)N2 s(64.37%)p0.02(1.07%)d0.54(34.56%)	0.000007528	3.121993898 Hartree
75	RY(10)N2 s(30.39%)p0.04(1.32%)d2.25(68.29%)	0.000003550	2.626331472 Hartree
76	RY(1)C3 s(0.00%)p1.00(94.88%)d0.05(5.12%)	0.006637516	1.159795899 Hartree
77	RY(2)C3 s(4.33%)p19.06(82.59%)d3.02(13.08%)	0.003810026	1.369009547 Hartree
78	RY(3)C3 s(3.57%)p6.46(23.06%)d20.57(73.37%)	0.002446628	1.645385454 Hartree
79	RY(4)C3 s(0.19%)p4.60(0.89%)d99.99(98.91%)	0.000747062	1.903363826 Hartree
80	RY(5)C3 s(88.27%)p0.09(7.69%)d0.05(4.04%)	0.000510464	0.952533801 Hartree
81	RY(6)C3 s(5.69%)p12.01(68.34%)d4.56(25.97%)	0.000304688	1.221584148 Hartree
82	RY(7)C3 s(0.00%)p1.00(5.15%)d18.42(94.85%)	0.000116337	2.437877410 Hartree
83	RY(8)C3 s(65.61%)p0.18(11.64%)d0.35(22.75%)	0.000089486	3.285041407 Hartree
84	RY(9)C3 s(31.54%)p0.17(5.45%)d2.00(63.01%)	0.000033157	2.894483576 Hartree
85	RY(10)C3 s(0.90%)p0.50(0.45%)d99.99(98.65%)	0.000001886	2.307536042 Hartree
86	RY(1)C4 s(0.01%)p1.00(92.48%)d0.08(7.51%)	0.003199985	1.285076144 Hartree
87	RY(2)C4 s(0.05%)p99.99(97.63%)d43.69(2.32%)	0.001777525	0.884443893 Hartree
88	RY(3)C4 s(0.24%)p99.99(92.60%)d29.63(7.16%)	0.000784633	0.710542222 Hartree
89	RY(4)C4 s(3.01%)p1.27(3.81%)d30.99(93.19%)	0.000407519	1.869509943 Hartree
90	RY(5)C4 s(93.89%)p0.01(0.82%)d0.06(5.29%)	0.000354428	1.112670948 Hartree
91	RY(6)C4 s(8.33%)p0.31(2.57%)d10.70(89.10%)	0.000073649	2.508153954 Hartree
92	RY(7)C4 s(58.27%)p0.05(3.20%)d0.66(38.53%)	0.000043570	3.281515171 Hartree
93	RY(8)C4 s(0.06%)p47.38(2.94%)d99.99(96.99%)	0.000023341	1.800800616 Hartree
94	RY(9)C4 s(33.68%)p0.12(4.02%)d1.85(62.30%)	0.000014804	2.985621868 Hartree
95	RY(10)C4 s(2.54%)p0.04(0.09%)d38.35(97.37%)	0.000002086	2.312601731 Hartree
96	RY(1)C5 s(1.37%)p63.03(86.59%)d8.76(12.04%)	0.007448992	0.941206269 Hartree
97	RY(2)C5 s(1.66%)p56.58(93.71%)d2.80(4.64%)	0.005072450	1.037605699 Hartree
98	RY(3)C5 s(0.00%)p1.00(3.70%)d26.00(96.29%)	0.001375142	1.981357598 Hartree
99	RY(4)C5 s(37.75%)p0.28(10.51%)d1.37(51.74%)	0.000670803	1.718660575 Hartree
100	RY(5)C5 s(0.16%)p99.99(83.90%)d99.99(15.94%)	0.000449474	0.782919408 Hartree
101	RY(6)C5 s(53.85%)p0.05(2.64%)d0.81(43.52%)	0.000185415	1.592423728 Hartree
102	RY(7)C5 s(62.57%)p0.03(1.81%)d0.57(35.62%)	0.000103942	3.551681555 Hartree
103	RY(8)C5 s(38.58%)p0.14(5.28%)d1.46(56.14%)	0.000005781	2.674076754 Hartree
104	RY(9)C5 s(0.86%)p13.63(11.74%)d99.99(87.40%)	0.000002293	1.738609996 Hartree
105	RY(10)C5 s(3.28%)p0.11(0.37%)d29.36(96.35%)	0.000000783	2.269375670 Hartree
106	RY(1)N6 s(2.81%)p33.72(94.68%)d0.90(2.52%)	0.004440204	0.871462986 Hartree
107	RY(2)N6 s(0.00%)p1.00(99.82%)d0.00(0.18%)	0.001943427	1.181683083 Hartree
108	RY(3)N6 s(0.00%)p1.00(93.79%)d0.07(6.21%)	0.000677708	0.887344292 Hartree
109	RY(4)N6 s(0.00%)p1.00(1.30%)d76.16(98.70%)	0.000418740	1.942335528 Hartree
110	RY(5)N6 s(0.00%)p1.00(0.41%)d99.99(99.59%)	0.000142669	2.563234888 Hartree
111	RY(6)N6 s(80.55%)p0.01(1.03%)d0.23(18.42%)	0.000036561	1.737038842 Hartree
112	RY(7)N6 s(38.24%)p0.09(3.31%)d1.53(58.44%)	0.000015878	2.646822009 Hartree
113	RY(8)N6 s(0.55%)p5.43(2.96%)d99.99(96.49%)	0.000001396	2.091933259 Hartree
114	RY(9)N6 s(0.15%)p20.34(3.15%)d99.99(96.70%)	0.000001280	2.088085380 Hartree
115	RY(10)N6 s(77.73%)p0.00(0.21%)d0.28(22.06%)	0.000000240	3.453964212 Hartree
116	RY(1)C7 s(1.37%)p63.03(86.59%)d8.76(12.04%)	0.007448992	0.941205754 Hartree
117	RY(2)C7 s(1.66%)p56.58(93.71%)d2.80(4.64%)	0.005072459	1.037610968 Hartree
118	RY(3)C7 s(0.00%)p1.00(7.20%)d12.88(92.79%)	0.001587065	1.928341296 Hartree
119	RY(4)C7 s(37.76%)p0.28(10.48%)d1.37(51.76%)	0.000670766	1.719032531 Hartree
120	RY(5)C7 s(0.15%)p99.99(80.43%)d99.99(19.42%)	0.000431335	0.834313391 Hartree
121	RY(6)C7 s(53.84%)p0.05(2.64%)d0.81(43.52%)	0.000185411	1.592424791 Hartree
122	RY(7)C7 s(62.57%)p0.03(1.81%)d0.57(35.62%)	0.000103942	3.551665224 Hartree
123	RY(8)C7 s(38.57%)p0.14(5.28%)d1.46(56.14%)	0.000005781	2.673952110 Hartree
124	RY(9)C7 s(0.86%)p13.63(11.78%)d99.99(87.36%)	0.000002294	1.738306699 Hartree
125	RY(10)C7 s(3.28%)p0.11(0.37%)d29.35(96.35%)	0.000000783	2.269323142 Hartree
126	RY(1)C8 s(0.01%)p1.00(92.48%)d0.08(7.51%)	0.003200201	1.285103150 Hartree
127	RY(2)C8 s(0.05%)p99.99(97.63%)d43.69(2.32%)	0.001777524	0.884447370 Hartree
128	RY(3)C8 s(0.15%)p99.99(84.81%)d97.39(15.03%)	0.000862796	0.812790504 Hartree
129	RY(4)C8 s(7.78%)p1.36(10.56%)d10.50(81.67%)	0.000391369	1.739405430 Hartree
130	RY(5)C8 s(89.21%)p0.02(1.87%)d0.10(8.91%)	0.000353236	1.140107059 Hartree
131	RY(6)C8 s(8.33%)p0.31(2.57%)d10.70(89.10%)	0.000073649	2.508161084 Hartree
132	RY(7)C8 s(58.27%)p0.05(3.20%)d0.66(38.53%)	0.000043570	3.281484585 Hartree
133	RY(8)C8 s(0.06%)p46.90(2.93%)d99.99(97.01%)	0.000023331	1.800951528 Hartree
134	RY(9)C8 s(33.68%)p0.12(4.02%)d1.85(62.30%)	0.000014805	2.985641659 Hartree
135	RY(10)C8 s(2.54%)p0.04(0.09%)d38.35(97.37%)	0.000002086	2.312601320 Hartree
136	RY(1)H9 s(100.00%)	0.001016685	0.647221084 Hartree
137	RY(1)H10 s(100.00%)	0.001110006	0.594104249 Hartree
138	RY(1)H11 s(100.00%)	0.001110006	0.594104249 Hartree
139	RY(1)H12 s(100.00%)	0.001016685	0.647221084 Hartree
140	RY(1)C13 s(0.69%)p99.99(91.95%)d10.60(7.35%)	0.002682053	0.893277671 Hartree
141	RY(2)C13 s(2.55%)p12.74(32.46%)d25.50(64.99%)	0.001550739	1.581758770 Hartree
142	RY(3)C13 s(33.46%)p1.78(59.51%)d0.21(7.03%)	0.000741859	0.821783744 Hartree
143	RY(4)C13 s(7.44%)p8.36(62.16%)d4.09(30.40%)	0.000283777	1.162183379 Hartree
144	RY(5)C13 s(21.45%)p1.20(25.75%)d2.46(52.80%)	0.000089691	1.647602108 Hartree
145	RY(6)C13 s(3.64%)p0.99(3.61%)d25.46(92.74%)	0.000016603	2.143112162 Hartree
146	RY(7)C13 s(11.77%)p0.33(3.94%)d7.16(84.29%)	0.000011194	2.067437696 Hartree
147	RY(8)C13 s(38.88%)p0.06(2.44%)d1.51(58.68%)	0.000005830	2.717956026 Hartree
148	RY(9)C13 s(38.85%)p0.03(1.08%)d1.55(60.07%)	0.000002299	2.804603413 Hartree
149	RY(10)C13 s(41.20%)p0.43(17.55%)d1.00(41.25%)	0.000001099	1.737839604 Hartree
150	RY(1)H14 s(100.00%)	0.001508486	0.670539397 Hartree
151	RY(1)H15 s(100.00%)	0.000565431	0.646381648 Hartree
152	RY(1)H16 s(100.00%)	0.002254110	0.647582615 Hartree
153	RY(1)H17 s(100.00%)	0.001508486	0.670539397 Hartree
154	RY(1)H18 s(100.00%)	0.002254110	0.647582615 Hartree
155	RY(1)H19 s(100.00%)	0.000565431	0.646381648 Hartree

Natural Bond Orbitals

Display Range		- / 155
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994384	-10.226354658 Hartree
2	CR(1)N2	2	1.999999748	-14.364065255 Hartree
3	CR(1)C3	3	1.999996452	-10.236540400 Hartree
4	CR(1)C4	4	1.999996333	-10.180820893 Hartree
5	CR(1)C5	5	1.999996603	-10.206940068 Hartree
6	CR(1)N6	6	1.999998213	-14.303987872 Hartree
7	CR(1)C7	7	1.999996603	-10.206940068 Hartree
8	CR(1)C8	8	1.999996333	-10.180820893 Hartree
9	CR(1)C13	9	1.999994384	-10.226354658 Hartree
10	LP(1)N2	10	1.721234000	-0.239358811 Hartree
11	LP(1)N6	11	1.924514967	-0.273614873 Hartree
12	BD(1)C1-N2	12, 13	1.988561784	-0.644658820 Hartree
13	BD(1)C1-H17	14, 15	1.990575397	-0.492394416 Hartree
14	BD(1)C1-H18	16, 17	1.992581618	-0.490918130 Hartree
15	BD(1)C1-H19	18, 19	1.990706310	-0.498669727 Hartree
16	BD(1)N2-C3	20, 21	1.985967447	-0.698613371 Hartree
17	BD(1)N2-C13	22, 23	1.988561784	-0.644658820 Hartree
18	BD(1)C3-C4	24, 25	1.974098517	-0.582472523 Hartree
19	BD(1)C3-C8	26, 27	1.974098857	-0.582473604 Hartree
20	BD(2)C3-C8	28, 29	1.612724732	-0.240181157 Hartree
21	BD(1)C4-C5	30, 31	1.984773841	-0.587169877 Hartree
22	BD(2)C4-C5	32, 33	1.711045079	-0.243000136 Hartree
23	BD(1)C4-H12	34, 35	1.980257272	-0.484000161 Hartree
24	BD(1)C5-N6	36, 37	1.985968412	-0.675176390 Hartree
25	BD(1)C5-H11	38, 39	1.982621968	-0.475371599 Hartree
26	BD(1)N6-C7	40, 41	1.985968592	-0.675175172 Hartree
27	BD(2)N6-C7	42, 43	1.721316696	-0.270257515 Hartree
28	BD(1)C7-C8	44, 45	1.984773435	-0.587169767 Hartree
29	BD(1)C7-H10	46, 47	1.982622129	-0.475371637 Hartree
30	BD(1)C8-H9	48, 49	1.980254469	-0.483999179 Hartree
31	BD(1)C13-H14	50, 51	1.990575397	-0.492394416 Hartree
32	BD(1)C13-H15	52, 53	1.990706310	-0.498669727 Hartree
33	BD(1)C13-H16	54, 55	1.992581618	-0.490918130 Hartree
34	BD*(1)C1-N2		0.013600424	0.351803498 Hartree
35	BD*(1)C1-H17		0.015364619	0.435013124 Hartree
36	BD*(1)C1-H18		0.021616399	0.429214275 Hartree
37	BD*(1)C1-H19		0.004884190	0.442288546 Hartree
38	BD*(1)N2-C3		0.029947258	0.489335802 Hartree
39	BD*(1)N2-C13		0.013600424	0.351803498 Hartree
40	BD*(1)C3-C4		0.021167906	0.557107893 Hartree
41	BD*(1)C3-C8		0.021168562	0.557108538 Hartree
42	BD*(2)C3-C8		0.430276097	0.031461073 Hartree
43	BD*(1)C4-C5		0.023968214	0.597748179 Hartree
44	BD*(2)C4-C5		0.315266911	0.042690863 Hartree
45	BD*(1)C4-H12		0.012685483	0.480906905 Hartree
46	BD*(1)C5-N6		0.013967242	0.560257507 Hartree
47	BD*(1)C5-H11		0.021033230	0.487168307 Hartree
48	BD*(1)N6-C7		0.013967895	0.560255767 Hartree
49	BD*(2)N6-C7		0.411872445	0.029852410 Hartree
50	BD*(1)C7-C8		0.023968414	0.597748076 Hartree
51	BD*(1)C7-H10		0.021033648	0.487168079 Hartree
52	BD*(1)C8-H9		0.012684803	0.480906062 Hartree
53	BD*(1)C13-H14		0.015364619	0.435013124 Hartree
54	BD*(1)C13-H15		0.004884190	0.442288546 Hartree
55	BD*(1)C13-H16		0.021616399	0.429214275 Hartree
56	RY(1)C1	56	0.002682053	0.893277671 Hartree
57	RY(2)C1	57	0.001550739	1.581758770 Hartree
58	RY(3)C1	58	0.000741859	0.821783744 Hartree
59	RY(4)C1	59	0.000283777	1.162183379 Hartree
60	RY(5)C1	60	0.000089691	1.647602108 Hartree
61	RY(6)C1	61	0.000016603	2.143112162 Hartree
62	RY(7)C1	62	0.000011194	2.067437696 Hartree
63	RY(8)C1	63	0.000005830	2.717956025 Hartree
64	RY(9)C1	64	0.000002299	2.804603415 Hartree
65	RY(10)C1	65	0.000001099	1.737839604 Hartree
66	RY(1)N2	66	0.004910956	0.897240821 Hartree
67	RY(2)N2	67	0.001579325	1.729306528 Hartree
68	RY(3)N2	68	0.000830266	1.842865018 Hartree
69	RY(4)N2	69	0.000558646	1.807597063 Hartree
70	RY(5)N2	70	0.000323067	1.921641437 Hartree
71	RY(6)N2	71	0.000287112	1.910278376 Hartree
72	RY(7)N2	72	0.000117908	2.030017676 Hartree
73	RY(8)N2	73	0.000079495	2.087425440 Hartree
74	RY(9)N2	74	0.000007528	3.121993898 Hartree
75	RY(10)N2	75	0.000003550	2.626331472 Hartree
76	RY(1)C3	76	0.006637516	1.159795899 Hartree
77	RY(2)C3	77	0.003810026	1.369009547 Hartree
78	RY(3)C3	78	0.002446628	1.645385454 Hartree
79	RY(4)C3	79	0.000747062	1.903363826 Hartree
80	RY(5)C3	80	0.000510464	0.952533801 Hartree
81	RY(6)C3	81	0.000304688	1.221584148 Hartree
82	RY(7)C3	82	0.000116337	2.437877410 Hartree
83	RY(8)C3	83	0.000089486	3.285041407 Hartree
84	RY(9)C3	84	0.000033157	2.894483576 Hartree
85	RY(10)C3	85	0.000001886	2.307536042 Hartree
86	RY(1)C4	86	0.003199985	1.285076144 Hartree
87	RY(2)C4	87	0.001777525	0.884443893 Hartree
88	RY(3)C4	88	0.000784633	0.710542222 Hartree
89	RY(4)C4	89	0.000407519	1.869509943 Hartree
90	RY(5)C4	90	0.000354428	1.112670948 Hartree
91	RY(6)C4	91	0.000073649	2.508153954 Hartree
92	RY(7)C4	92	0.000043570	3.281515171 Hartree
93	RY(8)C4	93	0.000023341	1.800800616 Hartree
94	RY(9)C4	94	0.000014804	2.985621868 Hartree
95	RY(10)C4	95	0.000002086	2.312601731 Hartree
96	RY(1)C5	96	0.007448992	0.941206269 Hartree
97	RY(2)C5	97	0.005072450	1.037605699 Hartree
98	RY(3)C5	98	0.001375142	1.981357598 Hartree
99	RY(4)C5	99	0.000670803	1.718660575 Hartree
100	RY(5)C5	100	0.000449474	0.782919408 Hartree
101	RY(6)C5	101	0.000185415	1.592423728 Hartree
102	RY(7)C5	102	0.000103942	3.551681555 Hartree
103	RY(8)C5	103	0.000005781	2.674076754 Hartree
104	RY(9)C5	104	0.000002293	1.738609996 Hartree
105	RY(10)C5	105	0.000000783	2.269375670 Hartree
106	RY(1)N6	106	0.004440204	0.871462986 Hartree
107	RY(2)N6	107	0.001943427	1.181683083 Hartree
108	RY(3)N6	108	0.000677708	0.887344292 Hartree
109	RY(4)N6	109	0.000418740	1.942335528 Hartree
110	RY(5)N6	110	0.000142669	2.563234888 Hartree
111	RY(6)N6	111	0.000036561	1.737038842 Hartree
112	RY(7)N6	112	0.000015878	2.646822009 Hartree
113	RY(8)N6	113	0.000001396	2.091933259 Hartree
114	RY(9)N6	114	0.000001280	2.088085380 Hartree
115	RY(10)N6	115	0.000000240	3.453964212 Hartree
116	RY(1)C7	116	0.007448992	0.941205754 Hartree
117	RY(2)C7	117	0.005072459	1.037610968 Hartree
118	RY(3)C7	118	0.001587065	1.928341296 Hartree
119	RY(4)C7	119	0.000670766	1.719032531 Hartree
120	RY(5)C7	120	0.000431335	0.834313391 Hartree
121	RY(6)C7	121	0.000185411	1.592424791 Hartree
122	RY(7)C7	122	0.000103942	3.551665224 Hartree
123	RY(8)C7	123	0.000005781	2.673952110 Hartree
124	RY(9)C7	124	0.000002294	1.738306699 Hartree
125	RY(10)C7	125	0.000000783	2.269323142 Hartree
126	RY(1)C8	126	0.003200201	1.285103150 Hartree
127	RY(2)C8	127	0.001777524	0.884447370 Hartree
128	RY(3)C8	128	0.000862796	0.812790504 Hartree
129	RY(4)C8	129	0.000391369	1.739405430 Hartree
130	RY(5)C8	130	0.000353236	1.140107059 Hartree
131	RY(6)C8	131	0.000073649	2.508161084 Hartree
132	RY(7)C8	132	0.000043570	3.281484585 Hartree
133	RY(8)C8	133	0.000023331	1.800951528 Hartree
134	RY(9)C8	134	0.000014805	2.985641659 Hartree
135	RY(10)C8	135	0.000002086	2.312601320 Hartree
136	RY(1)H9	136	0.001016685	0.647221084 Hartree
137	RY(1)H10	137	0.001110006	0.594104249 Hartree
138	RY(1)H11	138	0.001110006	0.594104249 Hartree
139	RY(1)H12	139	0.001016685	0.647221084 Hartree
140	RY(1)C13	140	0.002682053	0.893277671 Hartree
141	RY(2)C13	141	0.001550739	1.581758770 Hartree
142	RY(3)C13	142	0.000741859	0.821783744 Hartree
143	RY(4)C13	143	0.000283777	1.162183379 Hartree
144	RY(5)C13	144	0.000089691	1.647602108 Hartree
145	RY(6)C13	145	0.000016603	2.143112162 Hartree
146	RY(7)C13	146	0.000011194	2.067437696 Hartree
147	RY(8)C13	147	0.000005830	2.717956026 Hartree
148	RY(9)C13	148	0.000002299	2.804603413 Hartree
149	RY(10)C13	149	0.000001099	1.737839604 Hartree
150	RY(1)H14	150	0.001508486	0.670539397 Hartree
151	RY(1)H15	151	0.000565431	0.646381648 Hartree
152	RY(1)H16	152	0.002254110	0.647582615 Hartree
153	RY(1)H17	153	0.001508486	0.670539397 Hartree
154	RY(1)H18	154	0.002254110	0.647582615 Hartree
155	RY(1)H19	155	0.000565431	0.646381648 Hartree

Quote

When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp