WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₀H₁₀N(1+)
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-441.518934859 Hartree
Dipole Moment	9.2503 Debye
Server	default (2753786)
CPU time	57.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.2546827	0.10856452900
b	0.5356888	0.01786865499
c	0.4626698	0.01543300332

Molecular Orbitals

Display Range		- / 185
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-14.48943 Hartree
2	A1	2	-10.48906 Hartree
3	A1	2	-10.43621 Hartree
4	A1	2	-10.41854 Hartree
5	B2	2	-10.40337 Hartree
6	A1	2	-10.40336 Hartree
7	B2	2	-10.39208 Hartree
8	A1	2	-10.39208 Hartree
9	A1	2	-10.38098 Hartree
10	B2	2	-10.38034 Hartree
11	A1	2	-10.38033 Hartree
12	A1	2	-1.05408 Hartree
13	A1	2	-1.03267 Hartree
14	A1	2	-0.99887 Hartree
15	B2	2	-0.93662 Hartree
16	A1	2	-0.93527 Hartree
17	B2	2	-0.89510 Hartree
18	A1	2	-0.82363 Hartree
19	B2	2	-0.79893 Hartree
20	A1	2	-0.74386 Hartree
21	A1	2	-0.72499 Hartree
22	A1	2	-0.66035 Hartree
23	B2	2	-0.65417 Hartree
24	A1	2	-0.63838 Hartree
25	B1	2	-0.63118 Hartree
26	B2	2	-0.61832 Hartree
27	B2	2	-0.59285 Hartree
28	A2	2	-0.58742 Hartree
29	A1	2	-0.58057 Hartree
30	B2	2	-0.56579 Hartree
31	B1	2	-0.55990 Hartree
32	A1	2	-0.54624 Hartree
33	B2	2	-0.53068 Hartree
34	B1	2	-0.49661 Hartree
35	A1	2	-0.49421 Hartree
36	B2	2	-0.46720 Hartree
37	B1	2	-0.44069 Hartree
38	A2	2	-0.43900 Hartree
39	B1	0	-0.31399 Hartree
40	A2	0	-0.19778 Hartree
41	B1	0	-0.19259 Hartree
42	B2	0	-0.11300 Hartree
43	A1	0	-0.09115 Hartree
44	B1	0	-0.08404 Hartree
45	A1	0	-0.05341 Hartree
46	B2	0	-0.04997 Hartree
47	A1	0	-0.04569 Hartree
48	A1	0	-0.02011 Hartree
49	B2	0	-0.01885 Hartree
50	B1	0	-0.01485 Hartree
51	B1	0	0.00562 Hartree
52	A2	0	0.01221 Hartree
53	A1	0	0.01372 Hartree
54	B2	0	0.02024 Hartree
55	A1	0	0.03889 Hartree
56	B2	0	0.05014 Hartree
57	A1	0	0.07647 Hartree
58	B2	0	0.11460 Hartree
59	A1	0	0.12515 Hartree
60	B2	0	0.14538 Hartree
61	B2	0	0.16366 Hartree
62	A1	0	0.19572 Hartree
63	A1	0	0.24439 Hartree
64	B2	0	0.29281 Hartree
65	A1	0	0.31535 Hartree
66	B1	0	0.31698 Hartree
67	B2	0	0.33493 Hartree
68	A1	0	0.34563 Hartree
69	A1	0	0.35282 Hartree
70	A2	0	0.35290 Hartree
71	B1	0	0.35869 Hartree
72	A1	0	0.36403 Hartree
73	A1	0	0.40299 Hartree
74	B2	0	0.41690 Hartree
75	B1	0	0.42319 Hartree
76	A2	0	0.43414 Hartree
77	B2	0	0.44006 Hartree
78	A1	0	0.44090 Hartree
79	A1	0	0.45588 Hartree
80	B2	0	0.50111 Hartree
81	B1	0	0.50370 Hartree
82	A2	0	0.51634 Hartree
83	B1	0	0.52844 Hartree
84	B1	0	0.54422 Hartree
85	A1	0	0.54568 Hartree
86	B2	0	0.56546 Hartree
87	B2	0	0.57377 Hartree
88	A1	0	0.59607 Hartree
89	B1	0	0.61642 Hartree
90	A1	0	0.62980 Hartree
91	B2	0	0.66604 Hartree
92	B1	0	0.68957 Hartree
93	A1	0	0.69295 Hartree
94	B2	0	0.70367 Hartree
95	B1	0	0.71140 Hartree
96	B2	0	0.72881 Hartree
97	A2	0	0.72920 Hartree
98	A1	0	0.73284 Hartree
99	B2	0	0.75157 Hartree
100	A1	0	0.75901 Hartree
101	A1	0	0.76431 Hartree
102	B2	0	0.79473 Hartree
103	A1	0	0.81419 Hartree
104	A1	0	0.82130 Hartree
105	B2	0	0.82999 Hartree
106	B2	0	0.88195 Hartree
107	A1	0	0.90814 Hartree
108	B2	0	0.94572 Hartree
109	A1	0	0.96717 Hartree
110	A1	0	0.99669 Hartree
111	B2	0	1.00281 Hartree
112	A2	0	1.05285 Hartree
113	B1	0	1.10729 Hartree
114	B2	0	1.14476 Hartree
115	A1	0	1.16190 Hartree
116	A1	0	1.18123 Hartree
117	B1	0	1.18160 Hartree
118	A2	0	1.22008 Hartree
119	B2	0	1.25009 Hartree
120	B1	0	1.25256 Hartree
121	A1	0	1.26260 Hartree
122	A2	0	1.26888 Hartree
123	B2	0	1.29908 Hartree
124	A2	0	1.31014 Hartree
125	A2	0	1.39819 Hartree
126	A1	0	1.41061 Hartree
127	A1	0	1.43611 Hartree
128	A1	0	1.50696 Hartree
129	B1	0	1.56715 Hartree
130	B2	0	1.57712 Hartree
131	B2	0	1.59552 Hartree
132	B1	0	1.60924 Hartree
133	A1	0	1.61144 Hartree
134	B2	0	1.62054 Hartree
135	A1	0	1.64393 Hartree
136	A1	0	1.69803 Hartree
137	B2	0	1.72658 Hartree
138	B2	0	1.77224 Hartree
139	A1	0	1.78529 Hartree
140	A2	0	1.80851 Hartree
141	B1	0	1.81214 Hartree
142	A1	0	1.81882 Hartree
143	A1	0	1.82609 Hartree
144	A2	0	1.83958 Hartree
145	A1	0	1.87176 Hartree
146	B2	0	1.89635 Hartree
147	A1	0	1.92025 Hartree
148	A2	0	1.92975 Hartree
149	B2	0	1.96024 Hartree
150	B1	0	1.98519 Hartree
151	B1	0	2.03227 Hartree
152	A2	0	2.07249 Hartree
153	B1	0	2.07930 Hartree
154	B2	0	2.10371 Hartree
155	A1	0	2.16010 Hartree
156	B1	0	2.16120 Hartree
157	A2	0	2.17716 Hartree
158	A1	0	2.20431 Hartree
159	B2	0	2.31903 Hartree
160	A1	0	2.34043 Hartree
161	B2	0	2.35335 Hartree
162	A1	0	2.36588 Hartree
163	A2	0	2.40351 Hartree
164	A1	0	2.45451 Hartree
165	B2	0	2.47061 Hartree
166	A1	0	2.54938 Hartree
167	B1	0	2.55461 Hartree
168	B2	0	2.61434 Hartree
169	A1	0	2.62012 Hartree
170	A1	0	2.68806 Hartree
171	B2	0	2.72786 Hartree
172	B2	0	2.90817 Hartree
173	A1	0	2.99724 Hartree
174	A1	0	3.17122 Hartree
175	A1	0	3.80039 Hartree
176	A1	0	3.81284 Hartree
177	B2	0	3.91396 Hartree
178	A1	0	3.91607 Hartree
179	A1	0	3.98008 Hartree
180	A1	0	4.08507 Hartree
181	B2	0	4.09903 Hartree
182	B2	0	4.13353 Hartree
183	A1	0	4.18101 Hartree
184	A1	0	4.35001 Hartree
185	A1	0	4.54521 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.73457
2	C	0.39523
3	C	-0.73457
4	H	0.25588
5	H	0.30168
6	H	0.30168
7	C	-0.13869
8	C	-0.12900
9	C	-0.18642
10	C	-0.03927
11	C	-0.18642
12	C	-0.12900
13	H	0.26168
14	H	0.29004
15	C	0.25496
16	N	-0.19416
17	H	0.29004
18	H	0.26168
19	H	0.25588
20	H	0.30168
21	H	0.30168

Natural Atomic Orbitals

Display Range		- / 185
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999307363	-10.248683602 Hartree
2	C1 Val(2S)	1.124026107	-0.467474638 Hartree
3	C1 Ryd(3S)	0.000300132	1.109264850 Hartree
4	C1 Ryd(4S)	0.000009231	4.045146145 Hartree
5	C1 Val(2p)	1.271459883	-0.288125775 Hartree
6	C1 Ryd(3p)	0.000157939	0.452114045 Hartree
7	C1 Val(2p)	1.104721311	-0.275809244 Hartree
8	C1 Ryd(3p)	0.002008538	0.408499901 Hartree
9	C1 Val(2p)	1.227202065	-0.283572743 Hartree
10	C1 Ryd(3p)	0.002286349	0.440250933 Hartree
11	C1 Ryd(3d)	0.000096788	1.565812838 Hartree
12	C1 Ryd(3d)	0.000895427	1.993763636 Hartree
13	C1 Ryd(3d)	0.000965373	2.052511821 Hartree
14	C1 Ryd(3d)	0.000989048	2.041042618 Hartree
15	C1 Ryd(3d)	0.000140430	1.710700782 Hartree
16	C2 Cor(1S)	1.999275638	-10.363694675 Hartree
17	C2 Val(2S)	1.009486739	-0.477325125 Hartree
18	C2 Ryd(3S)	0.000466862	0.867775112 Hartree
19	C2 Ryd(4S)	0.000006641	3.924633655 Hartree
20	C2 Val(2p)	0.520532423	-0.322822986 Hartree
21	C2 Ryd(3p)	0.000989235	0.457811853 Hartree
22	C2 Val(2p)	1.046096076	-0.280530304 Hartree
23	C2 Ryd(3p)	0.004514627	0.853265876 Hartree
24	C2 Val(2p)	1.018428022	-0.269938130 Hartree
25	C2 Ryd(3p)	0.001516034	0.614248014 Hartree
26	C2 Ryd(3d)	0.000410685	1.632573012 Hartree
27	C2 Ryd(3d)	0.000706710	1.619671742 Hartree
28	C2 Ryd(3d)	0.000921354	2.087589118 Hartree
29	C2 Ryd(3d)	0.000570730	1.965148921 Hartree
30	C2 Ryd(3d)	0.000846490	2.069113544 Hartree
31	C3 Cor(1S)	1.999307363	-10.248683602 Hartree
32	C3 Val(2S)	1.124026107	-0.467474638 Hartree
33	C3 Ryd(3S)	0.000300132	1.109264850 Hartree
34	C3 Ryd(4S)	0.000009231	4.045146145 Hartree
35	C3 Val(2p)	1.271459883	-0.288125775 Hartree
36	C3 Ryd(3p)	0.000157939	0.452114045 Hartree
37	C3 Val(2p)	1.104721311	-0.275809244 Hartree
38	C3 Ryd(3p)	0.002008538	0.408499901 Hartree
39	C3 Val(2p)	1.227202065	-0.283572743 Hartree
40	C3 Ryd(3p)	0.002286349	0.440250933 Hartree
41	C3 Ryd(3d)	0.000096788	1.565812838 Hartree
42	C3 Ryd(3d)	0.000895427	1.993763636 Hartree
43	C3 Ryd(3d)	0.000965373	2.052511821 Hartree
44	C3 Ryd(3d)	0.000989048	2.041042618 Hartree
45	C3 Ryd(3d)	0.000140430	1.710700782 Hartree
46	H4 Val(1S)	0.743545904	-0.078970507 Hartree
47	H4 Ryd(2S)	0.000570783	0.587022665 Hartree
48	H5 Val(1S)	0.697773191	-0.074305268 Hartree
49	H5 Ryd(2S)	0.000546491	0.475975337 Hartree
50	H6 Val(1S)	0.697773191	-0.074305268 Hartree
51	H6 Ryd(2S)	0.000546491	0.475975337 Hartree
52	C7 Cor(1S)	1.998956368	-10.274412123 Hartree
53	C7 Val(2S)	0.911356481	-0.375068443 Hartree
54	C7 Ryd(3S)	0.000445845	0.814705797 Hartree
55	C7 Ryd(4S)	0.000051490	4.026738247 Hartree
56	C7 Val(2p)	1.043921310	-0.311361608 Hartree
57	C7 Ryd(3p)	0.000201429	0.501024865 Hartree
58	C7 Val(2p)	1.107914925	-0.266021494 Hartree
59	C7 Ryd(3p)	0.005638398	0.913962817 Hartree
60	C7 Val(2p)	1.062992572	-0.271910012 Hartree
61	C7 Ryd(3p)	0.004423689	0.965722942 Hartree
62	C7 Ryd(3d)	0.000662914	1.708340990 Hartree
63	C7 Ryd(3d)	0.000174522	1.666516535 Hartree
64	C7 Ryd(3d)	0.000753552	2.268442642 Hartree
65	C7 Ryd(3d)	0.000460627	2.163473392 Hartree
66	C7 Ryd(3d)	0.000734512	2.129904836 Hartree
67	C8 Cor(1S)	1.999068278	-10.259450501 Hartree
68	C8 Val(2S)	0.973819684	-0.378469400 Hartree
69	C8 Ryd(3S)	0.000483948	0.999365899 Hartree
70	C8 Ryd(4S)	0.000036798	3.878179342 Hartree
71	C8 Val(2p)	0.897463696	-0.297625108 Hartree
72	C8 Ryd(3p)	0.000419340	0.447190465 Hartree
73	C8 Val(2p)	1.155961722	-0.243014487 Hartree
74	C8 Ryd(3p)	0.004600132	0.857760678 Hartree
75	C8 Val(2p)	1.090554021	-0.241264730 Hartree
76	C8 Ryd(3p)	0.003799175	0.689453761 Hartree
77	C8 Ryd(3d)	0.000312282	1.638370357 Hartree
78	C8 Ryd(3d)	0.000505852	1.688519034 Hartree
79	C8 Ryd(3d)	0.000890512	2.158167349 Hartree
80	C8 Ryd(3d)	0.000575383	2.103355776 Hartree
81	C8 Ryd(3d)	0.000514130	2.219905173 Hartree
82	C9 Cor(1S)	1.999081304	-10.251066459 Hartree
83	C9 Val(2S)	0.981746436	-0.374050358 Hartree
84	C9 Ryd(3S)	0.000708634	0.998010320 Hartree
85	C9 Ryd(4S)	0.000026373	3.883027300 Hartree
86	C9 Val(2p)	0.943784957	-0.288902239 Hartree
87	C9 Ryd(3p)	0.000376126	0.451488952 Hartree
88	C9 Val(2p)	1.169664024	-0.243526636 Hartree
89	C9 Ryd(3p)	0.005535979	0.838636740 Hartree
90	C9 Val(2p)	1.078800434	-0.230436211 Hartree
91	C9 Ryd(3p)	0.004003951	0.656751187 Hartree
92	C9 Ryd(3d)	0.000398048	1.649900556 Hartree
93	C9 Ryd(3d)	0.000377809	1.699614619 Hartree
94	C9 Ryd(3d)	0.000837850	2.166168708 Hartree
95	C9 Ryd(3d)	0.000547855	2.103404102 Hartree
96	C9 Ryd(3d)	0.000534697	2.216261056 Hartree
97	C10 Cor(1S)	1.998850002	-10.297543371 Hartree
98	C10 Val(2S)	0.936431745	-0.375979748 Hartree
99	C10 Ryd(3S)	0.000637812	1.005168898 Hartree
100	C10 Ryd(4S)	0.000034157	3.835103072 Hartree
101	C10 Val(2p)	0.932697514	-0.301093823 Hartree
102	C10 Ryd(3p)	0.000234725	0.525798838 Hartree
103	C10 Val(2p)	1.100346938	-0.255954073 Hartree
104	C10 Ryd(3p)	0.002815770	0.775712752 Hartree
105	C10 Val(2p)	1.057837871	-0.259140491 Hartree
106	C10 Ryd(3p)	0.006037668	1.007014928 Hartree
107	C10 Ryd(3d)	0.000597969	1.709385876 Hartree
108	C10 Ryd(3d)	0.000523975	1.674001214 Hartree
109	C10 Ryd(3d)	0.000828650	2.255617276 Hartree
110	C10 Ryd(3d)	0.000467513	2.157349705 Hartree
111	C10 Ryd(3d)	0.000923984	2.236141796 Hartree
112	C11 Cor(1S)	1.999081304	-10.251066459 Hartree
113	C11 Val(2S)	0.981746436	-0.374050358 Hartree
114	C11 Ryd(3S)	0.000708634	0.998010320 Hartree
115	C11 Ryd(4S)	0.000026373	3.883027300 Hartree
116	C11 Val(2p)	0.943784957	-0.288902239 Hartree
117	C11 Ryd(3p)	0.000376126	0.451488952 Hartree
118	C11 Val(2p)	1.169664024	-0.243526636 Hartree
119	C11 Ryd(3p)	0.005535979	0.838636740 Hartree
120	C11 Val(2p)	1.078800434	-0.230436211 Hartree
121	C11 Ryd(3p)	0.004003951	0.656751187 Hartree
122	C11 Ryd(3d)	0.000398048	1.649900556 Hartree
123	C11 Ryd(3d)	0.000377809	1.699614619 Hartree
124	C11 Ryd(3d)	0.000837850	2.166168708 Hartree
125	C11 Ryd(3d)	0.000547855	2.103404102 Hartree
126	C11 Ryd(3d)	0.000534697	2.216261056 Hartree
127	C12 Cor(1S)	1.999068278	-10.259450501 Hartree
128	C12 Val(2S)	0.973819684	-0.378469400 Hartree
129	C12 Ryd(3S)	0.000483948	0.999365899 Hartree
130	C12 Ryd(4S)	0.000036798	3.878179342 Hartree
131	C12 Val(2p)	0.897463696	-0.297625108 Hartree
132	C12 Ryd(3p)	0.000419340	0.447190465 Hartree
133	C12 Val(2p)	1.155961722	-0.243014487 Hartree
134	C12 Ryd(3p)	0.004600132	0.857760678 Hartree
135	C12 Val(2p)	1.090554021	-0.241264730 Hartree
136	C12 Ryd(3p)	0.003799175	0.689453761 Hartree
137	C12 Ryd(3d)	0.000312282	1.638370357 Hartree
138	C12 Ryd(3d)	0.000505852	1.688519034 Hartree
139	C12 Ryd(3d)	0.000890512	2.158167349 Hartree
140	C12 Ryd(3d)	0.000575383	2.103355776 Hartree
141	C12 Ryd(3d)	0.000514130	2.219905173 Hartree
142	H13 Val(1S)	0.737626629	-0.076847729 Hartree
143	H13 Ryd(2S)	0.000697377	0.492277420 Hartree
144	H14 Val(1S)	0.709446316	-0.049259579 Hartree
145	H14 Ryd(2S)	0.000516587	0.411138809 Hartree
146	C15 Cor(1S)	1.999376086	-10.264727769 Hartree
147	C15 Val(2S)	0.862783021	-0.316871837 Hartree
148	C15 Ryd(3S)	0.007072861	0.964157014 Hartree
149	C15 Ryd(4S)	0.000222384	3.502267475 Hartree
150	C15 Val(2p)	0.945043419	-0.242703232 Hartree
151	C15 Ryd(3p)	0.000362481	0.472036028 Hartree
152	C15 Val(2p)	0.941133988	-0.243292247 Hartree
153	C15 Ryd(3p)	0.003611052	0.520389966 Hartree
154	C15 Val(2p)	0.965657375	-0.090134112 Hartree
155	C15 Ryd(3p)	0.017557520	0.609853235 Hartree
156	C15 Ryd(3d)	0.000007637	1.597998511 Hartree
157	C15 Ryd(3d)	0.000742223	2.166191261 Hartree
158	C15 Ryd(3d)	0.000727998	2.247863948 Hartree
159	C15 Ryd(3d)	0.000007830	1.626934305 Hartree
160	C15 Ryd(3d)	0.000736435	2.895557972 Hartree
161	N16 Cor(1S)	1.999670718	-14.239182503 Hartree
162	N16 Val(2S)	1.617782845	-0.736040136 Hartree
163	N16 Ryd(3S)	0.003531462	1.665625192 Hartree
164	N16 Ryd(4S)	0.000005524	3.832722448 Hartree
165	N16 Val(2p)	1.014359697	-0.275339473 Hartree
166	N16 Ryd(3p)	0.000231032	0.668143477 Hartree
167	N16 Val(2p)	1.051512713	-0.277019439 Hartree
168	N16 Ryd(3p)	0.000238598	0.691725357 Hartree
169	N16 Val(2p)	1.491808311	-0.311083765 Hartree
170	N16 Ryd(3p)	0.001932284	0.659657623 Hartree
171	N16 Ryd(3d)	0.000000130	1.612193092 Hartree
172	N16 Ryd(3d)	0.003949863	1.717260163 Hartree
173	N16 Ryd(3d)	0.004117904	1.777227619 Hartree
174	N16 Ryd(3d)	0.000000271	1.612320282 Hartree
175	N16 Ryd(3d)	0.005016398	2.392775999 Hartree
176	H17 Val(1S)	0.709446316	-0.049259579 Hartree
177	H17 Ryd(2S)	0.000516587	0.411138809 Hartree
178	H18 Val(1S)	0.737626629	-0.076847729 Hartree
179	H18 Ryd(2S)	0.000697377	0.492277420 Hartree
180	H19 Val(1S)	0.743545904	-0.078970507 Hartree
181	H19 Ryd(2S)	0.000570783	0.587022665 Hartree
182	H20 Val(1S)	0.697773191	-0.074305268 Hartree
183	H20 Ryd(2S)	0.000546491	0.475975337 Hartree
184	H21 Val(1S)	0.697773191	-0.074305268 Hartree
185	H21 Ryd(2S)	0.000546491	0.475975337 Hartree

Natural Hybrid Orbitals

Display Range		- / 185
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(24.50%)p3.08(75.44%)d0.00(0.06%)	0.960652004	-0.305475151 Hartree
2	BD(1)C2(C1) 2s(33.48%)p1.99(66.47%)d0.00(0.05%)	1.039983675	-0.349585815 Hartree
3	BD(1)C1(H19) 1s(25.48%)p2.92(74.47%)d0.00(0.06%)	1.249920474	-0.323469010 Hartree
4	BD(1)H19(C1) 19s(100.00%)	0.743545903	-0.078963687 Hartree
5	BD(1)C1(H20) 1s(24.99%)p3.00(74.95%)d0.00(0.06%)	1.260762763	-0.334238761 Hartree
6	BD(1)H20(C1) 20s(100.00%)	0.697772998	-0.073995282 Hartree
7	BD(1)C1(H21) 1s(24.99%)p3.00(74.95%)d0.00(0.06%)	1.260762763	-0.334238761 Hartree
8	BD(1)H21(C1) 21s(100.00%)	0.697772998	-0.073995282 Hartree
9	BD(1)C2(C3) 2s(33.48%)p1.99(66.47%)d0.00(0.05%)	1.039983675	-0.349585815 Hartree
10	BD(1)C3(C2) 3s(24.50%)p3.08(75.44%)d0.00(0.06%)	0.960652004	-0.305475151 Hartree
11	BD(1)C2(C7) 2s(32.99%)p2.03(66.95%)d0.00(0.05%)	0.995610692	-0.322841162 Hartree
12	BD(1)C7(C2) 7s(29.81%)p2.35(70.15%)d0.00(0.04%)	1.018134360	-0.328516004 Hartree
13	BD(1)C3(H4) 3s(25.48%)p2.92(74.47%)d0.00(0.06%)	1.249920474	-0.323469010 Hartree
14	BD(1)H4(C3) 4s(100.00%)	0.743545903	-0.078963687 Hartree
15	BD(1)C3(H5) 3s(24.99%)p3.00(74.95%)d0.00(0.06%)	1.260762763	-0.334238761 Hartree
16	BD(1)H5(C3) 5s(100.00%)	0.697772998	-0.073995282 Hartree
17	BD(1)C3(H6) 3s(24.99%)p3.00(74.95%)d0.00(0.06%)	1.260762763	-0.334238761 Hartree
18	BD(1)H6(C3) 6s(100.00%)	0.697772998	-0.073995282 Hartree
19	BD(1)C7(C8) 7s(35.08%)p1.85(64.88%)d0.00(0.04%)	1.032759639	-0.289459370 Hartree
20	BD(1)C8(C7) 8s(33.73%)p1.96(66.22%)d0.00(0.05%)	0.966999884	-0.249088383 Hartree
21	BD(1)C7(C12) 7s(35.08%)p1.85(64.88%)d0.00(0.04%)	1.032759639	-0.289459370 Hartree
22	BD(1)C12(C7) 12s(33.73%)p1.96(66.22%)d0.00(0.05%)	0.966999884	-0.249088383 Hartree
23	BD(2)C7(C12) 7s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.043792534	-0.310897153 Hartree
24	BD(2)C12(C7) 12s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.897498831	-0.295699311 Hartree
25	BD(1)C8(C9) 8s(35.03%)p1.85(64.93%)d0.00(0.04%)	1.003557823	-0.260609826 Hartree
26	BD(1)C9(C8) 9s(34.50%)p1.90(65.45%)d0.00(0.04%)	0.986684364	-0.250549522 Hartree
27	BD(2)C8(C9) 8s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.897680547	-0.296896555 Hartree
28	BD(2)C9(C8) 9s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.944160883	-0.288345670 Hartree
29	BD(1)C8(H18) 8s(31.17%)p2.21(68.78%)d0.00(0.05%)	1.253529807	-0.338331227 Hartree
30	BD(1)H18(C8) 18s(100.00%)	0.737625076	-0.076084736 Hartree
31	BD(1)C9(C10) 9s(33.89%)p1.95(66.06%)d0.00(0.05%)	0.966623546	-0.247269531 Hartree
32	BD(1)C10(C9) 10s(36.03%)p1.77(63.93%)d0.00(0.04%)	1.031150076	-0.282925569 Hartree
33	BD(1)C9(H17) 9s(31.57%)p2.17(68.38%)d0.00(0.05%)	1.281118059	-0.333078391 Hartree
34	BD(1)H17(C9) 17s(100.00%)	0.709445000	-0.048532532 Hartree
35	BD(1)C10(C11) 10s(36.03%)p1.77(63.93%)d0.00(0.04%)	1.031150076	-0.282925569 Hartree
36	BD(1)C11(C10) 11s(33.89%)p1.95(66.06%)d0.00(0.05%)	0.966623546	-0.247269531 Hartree
37	BD(2)C10(C11) 10s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.932723963	-0.299899542 Hartree
38	BD(2)C11(C10) 11s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.944107567	-0.287827002 Hartree
39	BD(1)C10(C15) 10s(27.91%)p2.58(72.04%)d0.00(0.06%)	1.034864533	-0.318530401 Hartree
40	BD(1)C15(C10) 15s(51.17%)p0.95(48.79%)d0.00(0.04%)	0.984461904	-0.305387445 Hartree
41	BD(1)C11(C12) 11s(34.50%)p1.90(65.45%)d0.00(0.04%)	0.986684364	-0.250549522 Hartree
42	BD(1)C12(C11) 12s(35.03%)p1.85(64.93%)d0.00(0.04%)	1.003557823	-0.260609826 Hartree
43	BD(1)C11(H14) 11s(31.57%)p2.17(68.38%)d0.00(0.05%)	1.281118059	-0.333078391 Hartree
44	BD(1)H14(C11) 14s(100.00%)	0.709445000	-0.048532532 Hartree
45	BD(1)C12(H13) 12s(31.17%)p2.21(68.78%)d0.00(0.05%)	1.253529807	-0.338331227 Hartree
46	BD(1)H13(C12) 13s(100.00%)	0.737625076	-0.076084736 Hartree
47	BD(1)C15(N16) 15s(48.88%)p1.05(51.10%)d0.00(0.03%)	0.852779734	-0.090956801 Hartree
48	BD(1)N16(C15) 16s(42.71%)p1.33(56.94%)d0.01(0.34%)	1.150433781	-0.373767974 Hartree
49	BD(2)C15(N16) 15s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.941935451	-0.243252794 Hartree
50	BD(2)N16(C15) 16s(0.00%)p1.00(99.61%)d0.00(0.39%)	1.055836160	-0.275906911 Hartree
51	BD(3)C15(N16) 15s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.945451050	-0.241584778 Hartree
52	BD(3)N16(C15) 16s(0.00%)p1.00(99.61%)d0.00(0.39%)	1.018454917	-0.274264767 Hartree
53	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999307108	-10.248731074 Hartree
54	CR(1)C2 s(100.00%)	1.999275855	-10.363825554 Hartree
55	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999307108	-10.248731074 Hartree
56	CR(1)C7 s(100.00%)p0.00(0.00%)	1.998954929	-10.274824072 Hartree
57	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999070498	-10.259809879 Hartree
58	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999083834	-10.251376205 Hartree
59	CR(1)C10 s(100.00%)	1.998849720	-10.298229506 Hartree
60	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999083834	-10.251376205 Hartree
61	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999070498	-10.259809879 Hartree
62	CR(1)C15 s(100.00%)p0.00(0.00%)	1.999372160	-10.264832820 Hartree
63	CR(1)N16 s(100.00%)p0.00(0.00%)	1.999666697	-14.240987518 Hartree
64	LP*(1)C2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.520713149	-0.321377176 Hartree
65	LP(1)N16 s(57.36%)p0.74(42.59%)d0.00(0.05%)	1.967723668	-0.660095522 Hartree
66	RY*(1)C1 s(0.17%)p99.99(92.73%)d42.26(7.10%)	0.002398985	0.595938621 Hartree
67	RY*(2)C1 s(14.51%)p5.83(84.52%)d0.07(0.98%)	0.000444597	0.489382511 Hartree
68	RY*(3)C1 s(0.00%)p1.00(34.17%)d1.93(65.83%)	0.000201861	1.413482566 Hartree
69	RY*(4)C1 s(84.05%)p0.15(13.01%)d0.04(2.95%)	0.000052242	1.332925707 Hartree
70	RY*(5)C1 s(0.00%)p1.00(65.81%)d0.52(34.19%)	0.000025847	0.886966435 Hartree
71	RY*(6)C1 s(97.59%)p0.02(2.20%)d0.00(0.21%)	0.000004443	3.718695458 Hartree
72	RY*(7)C1 s(0.82%)p3.16(2.59%)d99.99(96.59%)	0.000014306	1.979107984 Hartree
73	RY*(8)C1 s(0.00%)p1.00(0.10%)d99.99(99.90%)	0.000004098	1.707486294 Hartree
74	RY*(9)C1 s(0.26%)p8.34(2.17%)d99.99(97.57%)	0.000008953	1.980263691 Hartree
75	RY*(10)C1 s(2.64%)p1.10(2.91%)d35.78(94.45%)	0.000005540	1.697345059 Hartree
76	RY*(1)C2 s(0.00%)p1.00(95.25%)d0.05(4.75%)	0.004654413	0.949720589 Hartree
77	RY*(2)C2 s(9.52%)p8.39(79.84%)d1.12(10.64%)	0.001652799	0.824377783 Hartree
78	RY*(3)C2 s(0.00%)p1.00(59.68%)d0.68(40.32%)	0.001444668	0.927228686 Hartree
79	RY*(4)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000410685	1.632573012 Hartree
80	RY*(5)C2 s(27.53%)p0.06(1.62%)d2.57(70.85%)	0.000415384	1.694149423 Hartree
81	RY*(6)C2 s(61.25%)p0.30(18.36%)d0.33(20.39%)	0.000319682	0.981489932 Hartree
82	RY*(7)C2 s(0.00%)p1.00(4.80%)d19.84(95.20%)	0.000217553	1.989868497 Hartree
83	RY*(8)C2 s(0.00%)p1.00(40.34%)d1.48(59.66%)	0.000070551	1.148809099 Hartree
84	RY*(9)C2 s(1.81%)p0.11(0.19%)d54.00(97.99%)	0.000009191	2.021805402 Hartree
85	RY*(10)C2 s(99.93%)p0.00(0.04%)d0.00(0.03%)	0.000006293	3.914712725 Hartree
86	RY*(1)C3 s(0.17%)p99.99(92.73%)d42.26(7.10%)	0.002398985	0.595938621 Hartree
87	RY*(2)C3 s(14.51%)p5.83(84.52%)d0.07(0.98%)	0.000444597	0.489382511 Hartree
88	RY*(3)C3 s(0.00%)p1.00(34.17%)d1.93(65.83%)	0.000201861	1.413482566 Hartree
89	RY*(4)C3 s(84.05%)p0.15(13.01%)d0.04(2.95%)	0.000052242	1.332925708 Hartree
90	RY*(5)C3 s(0.00%)p1.00(65.81%)d0.52(34.19%)	0.000025847	0.886966435 Hartree
91	RY*(6)C3 s(97.59%)p0.02(2.20%)d0.00(0.21%)	0.000004443	3.718695457 Hartree
92	RY*(7)C3 s(0.82%)p3.16(2.59%)d99.99(96.59%)	0.000014306	1.979107984 Hartree
93	RY*(8)C3 s(0.00%)p1.00(0.10%)d99.99(99.90%)	0.000004098	1.707486294 Hartree
94	RY*(9)C3 s(0.26%)p8.34(2.17%)d99.99(97.57%)	0.000008953	1.980263691 Hartree
95	RY*(10)C3 s(2.64%)p1.10(2.91%)d35.78(94.45%)	0.000005540	1.697345059 Hartree
96	RY*(1)H4 s(100.00%)	0.000570784	0.587015845 Hartree
97	RY*(1)H5 s(100.00%)	0.000546684	0.475665351 Hartree
98	RY*(1)H6 s(100.00%)	0.000546684	0.475665351 Hartree
99	RY*(1)C7 s(0.00%)p1.00(96.41%)d0.04(3.59%)	0.005723527	0.992923714 Hartree
100	RY*(2)C7 s(3.36%)p26.54(89.11%)d2.24(7.53%)	0.004838150	1.096737714 Hartree
101	RY*(3)C7 s(0.00%)p1.00(0.26%)d99.99(99.74%)	0.000784827	1.704951414 Hartree
102	RY*(4)C7 s(0.00%)p1.00(54.82%)d0.82(45.18%)	0.000319574	1.027334225 Hartree
103	RY*(5)C7 s(95.22%)p0.03(2.94%)d0.02(1.84%)	0.000287784	0.803794711 Hartree
104	RY*(6)C7 s(0.00%)p1.00(3.63%)d26.55(96.37%)	0.000128849	2.184394652 Hartree
105	RY*(7)C7 s(3.59%)p2.04(7.33%)d24.82(89.08%)	0.000079445	2.097705987 Hartree
106	RY*(8)C7 s(72.96%)p0.01(0.65%)d0.36(26.39%)	0.000053791	3.552948901 Hartree
107	RY*(9)C7 s(0.00%)p1.00(44.93%)d1.23(55.07%)	0.000063240	1.143132296 Hartree
108	RY*(10)C7 s(24.91%)p0.00(0.01%)d3.01(75.08%)	0.000008345	2.549291737 Hartree
109	RY*(1)C8 s(0.02%)p99.99(92.82%)d99.99(7.16%)	0.004381957	1.082427273 Hartree
110	RY*(2)C8 s(0.41%)p99.99(97.36%)d5.47(2.23%)	0.002387814	0.635286657 Hartree
111	RY*(3)C8 s(0.00%)p1.00(36.67%)d1.73(63.33%)	0.000751657	1.253999867 Hartree
112	RY*(4)C8 s(0.00%)p1.00(52.73%)d0.90(47.27%)	0.000264102	1.004923226 Hartree
113	RY*(5)C8 s(96.92%)p0.01(0.68%)d0.02(2.40%)	0.000215228	0.910268808 Hartree
114	RY*(6)C8 s(2.39%)p0.90(2.14%)d40.01(95.47%)	0.000082863	2.189115832 Hartree
115	RY*(7)C8 s(42.82%)p0.08(3.48%)d1.25(53.71%)	0.000036324	2.742537929 Hartree
116	RY*(8)C8 s(30.43%)p0.11(3.48%)d2.17(66.09%)	0.000031920	2.748292756 Hartree
117	RY*(9)C8 s(27.09%)p0.00(0.12%)d2.69(72.80%)	0.000009666	2.583898920 Hartree
118	RY*(10)C8 s(0.00%)p1.00(10.64%)d8.39(89.36%)	0.000004865	1.514428211 Hartree
119	RY*(1)C9 s(0.09%)p99.99(94.41%)d58.93(5.49%)	0.004943626	1.065903800 Hartree
120	RY*(2)C9 s(0.02%)p99.99(98.43%)d76.72(1.55%)	0.002599624	0.565864021 Hartree
121	RY*(3)C9 s(0.00%)p1.00(43.95%)d1.28(56.05%)	0.000475566	1.159605619 Hartree
122	RY*(4)C9 s(93.98%)p0.00(0.08%)d0.06(5.94%)	0.000284698	1.003457776 Hartree
123	RY*(5)C9 s(0.00%)p1.00(48.97%)d1.04(51.03%)	0.000290889	1.087798692 Hartree
124	RY*(6)C9 s(2.43%)p0.73(1.77%)d39.43(95.80%)	0.000081457	2.127117302 Hartree
125	RY*(7)C9 s(52.80%)p0.01(0.30%)d0.89(46.90%)	0.000038398	3.189036489 Hartree
126	RY*(8)C9 s(0.00%)p1.00(7.12%)d13.04(92.88%)	0.000009601	1.553043246 Hartree
127	RY*(9)C9 s(5.84%)p0.59(3.45%)d15.54(90.72%)	0.000019343	2.057405530 Hartree
128	RY*(10)C9 s(44.87%)p0.04(1.67%)d1.19(53.46%)	0.000010589	2.836668483 Hartree
129	RY*(1)C10 s(0.51%)p99.99(92.28%)d14.08(7.21%)	0.005695797	1.153260710 Hartree
130	RY*(2)C10 s(0.00%)p1.00(96.97%)d0.03(3.03%)	0.002454765	0.842984485 Hartree
131	RY*(3)C10 s(0.00%)p1.00(0.25%)d99.99(99.75%)	0.000715164	1.705626092 Hartree
132	RY*(4)C10 s(99.53%)p0.00(0.46%)d0.00(0.01%)	0.000534487	1.020680895 Hartree
133	RY*(5)C10 s(0.00%)p1.00(20.14%)d3.96(79.86%)	0.000500177	1.437991225 Hartree
134	RY*(6)C10 s(0.00%)p1.00(3.07%)d31.62(96.93%)	0.000397763	2.181319704 Hartree
135	RY*(7)C10 s(0.00%)p1.00(79.64%)d0.26(20.36%)	0.000114877	0.764374329 Hartree
136	RY*(8)C10 s(14.97%)p0.33(4.95%)d5.35(80.08%)	0.000072851	2.388103201 Hartree
137	RY*(9)C10 s(41.00%)p0.06(2.29%)d1.38(56.71%)	0.000037545	2.817821344 Hartree
138	RY*(10)C10 s(44.02%)p0.00(0.09%)d1.27(55.89%)	0.000004499	2.861931447 Hartree
139	RY*(1)C11 s(0.09%)p99.99(94.41%)d58.93(5.49%)	0.004943626	1.065903800 Hartree
140	RY*(2)C11 s(0.02%)p99.99(98.43%)d76.72(1.55%)	0.002599624	0.565864021 Hartree
141	RY*(3)C11 s(0.00%)p1.00(44.45%)d1.25(55.55%)	0.000548736	1.152022596 Hartree
142	RY*(4)C11 s(93.98%)p0.00(0.08%)d0.06(5.94%)	0.000284698	1.003457776 Hartree
143	RY*(5)C11 s(0.00%)p1.00(48.48%)d1.06(51.52%)	0.000271035	1.094779793 Hartree
144	RY*(6)C11 s(2.43%)p0.73(1.77%)d39.43(95.80%)	0.000081457	2.127117302 Hartree
145	RY*(7)C11 s(21.01%)p0.13(2.82%)d3.63(76.17%)	0.000025712	2.261048034 Hartree
146	RY*(8)C11 s(35.97%)p0.07(2.42%)d1.71(61.61%)	0.000034257	2.881066809 Hartree
147	RY*(9)C11 s(46.54%)p0.00(0.17%)d1.15(53.29%)	0.000008360	2.940995659 Hartree
148	RY*(10)C11 s(0.00%)p1.00(7.12%)d13.05(92.88%)	0.000009602	1.553126501 Hartree
149	RY*(1)C12 s(0.02%)p99.99(92.82%)d99.99(7.16%)	0.004381957	1.082427273 Hartree
150	RY*(2)C12 s(0.41%)p99.99(97.36%)d5.47(2.23%)	0.002387814	0.635286657 Hartree
151	RY*(3)C12 s(0.00%)p1.00(39.48%)d1.53(60.52%)	0.000948334	1.215259890 Hartree
152	RY*(4)C12 s(0.00%)p1.00(49.84%)d1.01(50.16%)	0.000249127	1.043418001 Hartree
153	RY*(5)C12 s(96.92%)p0.01(0.68%)d0.02(2.40%)	0.000215228	0.910268808 Hartree
154	RY*(6)C12 s(2.39%)p0.90(2.14%)d40.01(95.47%)	0.000082863	2.189115832 Hartree
155	RY*(7)C12 s(42.82%)p0.08(3.48%)d1.25(53.71%)	0.000036324	2.742537931 Hartree
156	RY*(8)C12 s(30.43%)p0.11(3.48%)d2.17(66.09%)	0.000031920	2.748292755 Hartree
157	RY*(9)C12 s(27.09%)p0.00(0.12%)d2.69(72.80%)	0.000009666	2.583898919 Hartree
158	RY*(10)C12 s(0.00%)p1.00(10.73%)d8.32(89.27%)	0.000004877	1.513476169 Hartree
159	RY*(1)H13 s(100.00%)	0.000698930	0.491514427 Hartree
160	RY*(1)H14 s(100.00%)	0.000517903	0.410411761 Hartree
161	RY*(1)C15 s(17.45%)p4.69(81.79%)d0.04(0.76%)	0.016047300	0.524122059 Hartree
162	RY*(2)C15 s(0.00%)p1.00(94.19%)d0.06(5.81%)	0.003534276	0.617638809 Hartree
163	RY*(3)C15 s(0.00%)p1.00(43.91%)d1.28(56.09%)	0.000678976	1.403479260 Hartree
164	RY*(4)C15 s(85.03%)p0.16(13.67%)d0.02(1.30%)	0.000638928	0.880298265 Hartree
165	RY*(5)C15 s(47.66%)p0.09(4.14%)d1.01(48.19%)	0.000095847	3.684883400 Hartree
166	RY*(6)C15 s(0.00%)p1.00(56.14%)d0.78(43.86%)	0.000018096	1.233629575 Hartree
167	RY*(7)C15 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000007637	1.597998511 Hartree
168	RY*(8)C15 s(49.02%)p0.01(0.35%)d1.03(50.63%)	0.000016293	2.874662770 Hartree
169	RY*(9)C15 s(0.80%)p0.19(0.15%)d99.99(99.05%)	0.000001346	1.624246855 Hartree
170	RY*(10)C15 s(0.00%)p1.00(5.87%)d16.02(94.13%)	0.000003311	2.150575653 Hartree
171	RY*(1)N16 s(68.06%)p0.45(30.86%)d0.02(1.07%)	0.001800314	1.414821917 Hartree
172	RY*(2)N16 s(29.59%)p1.72(50.88%)d0.66(19.53%)	0.000118213	1.269469903 Hartree
173	RY*(3)N16 s(0.00%)p1.00(98.80%)d0.01(1.20%)	0.000085671	0.697489552 Hartree
174	RY*(4)N16 s(0.00%)p1.00(99.24%)d0.01(0.76%)	0.000032956	0.677333106 Hartree
175	RY*(5)N16 s(99.40%)p0.00(0.49%)d0.00(0.11%)	0.000000921	3.834372228 Hartree
176	RY*(6)N16 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000130	1.612193092 Hartree
177	RY*(7)N16 s(0.00%)p1.00(1.59%)d61.92(98.41%)	0.000000004	1.686839382 Hartree
178	RY*(8)N16 s(0.00%)p1.00(1.15%)d85.84(98.85%)	0.000000099	1.790507344 Hartree
179	RY*(9)N16 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000214	1.612317033 Hartree
180	RY*(10)N16 s(2.88%)p6.33(18.23%)d27.38(78.89%)	0.000004005	2.020665074 Hartree
181	RY*(1)H17 s(100.00%)	0.000517903	0.410411761 Hartree
182	RY*(1)H18 s(100.00%)	0.000698930	0.491514427 Hartree
183	RY*(1)H19 s(100.00%)	0.000570784	0.587015845 Hartree
184	RY*(1)H20 s(100.00%)	0.000546684	0.475665351 Hartree
185	RY*(1)H21 s(100.00%)	0.000546684	0.475665351 Hartree

Natural Bond Orbitals

Display Range		- / 185
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1422, 1423	1.990609739	-0.823632904 Hartree
2	BD(1)C1-H19	1424, 1425	1.986212418	-0.693351455 Hartree
3	BD(1)C1-H20	1426, 1427	1.953705149	-0.690428288 Hartree
4	BD(1)C1-H21	1428, 1429	1.953705149	-0.690428288 Hartree
5	BD(1)C2-C3	1430, 1431	1.990609739	-0.823632904 Hartree
6	BD(1)C2-C7	1432, 1433	1.982647712	-0.841199961 Hartree
7	BD(1)C3-H4	1434, 1435	1.986212418	-0.693351455 Hartree
8	BD(1)C3-H5	1436, 1437	1.953705149	-0.690428288 Hartree
9	BD(1)C3-H6	1438, 1439	1.953705149	-0.690428288 Hartree
10	BD(1)C7-C8	1440, 1441	1.979861298	-0.882095204 Hartree
11	BD(1)C7-C12	1442, 1443	1.979861298	-0.882095204 Hartree
12	BD(2)C7-C12	1444, 1445	1.520328204	-0.435329824 Hartree
13	BD(1)C8-C9	1446, 1447	1.978982277	-0.864698071 Hartree
14	BD(2)C8-C9	1448, 1449	1.626165146	-0.427517933 Hartree
15	BD(1)C8-H18	1450, 1451	1.978840207	-0.712770960 Hartree
16	BD(1)C9-C10	1452, 1453	1.978423489	-0.878057949 Hartree
17	BD(1)C9-H17	1454, 1455	1.981860865	-0.694570106 Hartree
18	BD(1)C10-C11	1456, 1457	1.978423489	-0.878057949 Hartree
19	BD(2)C10-C11	1458, 1459	1.548430531	-0.428099549 Hartree
20	BD(1)C10-C15	1460, 1461	1.985904885	-0.834355971 Hartree
21	BD(1)C11-C12	1462, 1463	1.978982277	-0.864698071 Hartree
22	BD(1)C11-H14	1464, 1465	1.981860865	-0.694570106 Hartree
23	BD(1)C12-H13	1466, 1467	1.978840207	-0.712770960 Hartree
24	BD(1)C15-N16	1468, 1469	1.997580457	-1.148693642 Hartree
25	BD(2)C15-N16	1470, 1471	1.989725620	-0.468328087 Hartree
26	BD(3)C15-N16	1472, 1473	1.931561968	-0.465497231 Hartree
27	CR(1)C1	1474	1.999307108	-10.248731074 Hartree
28	CR(1)C2	1475	1.999275855	-10.363825554 Hartree
29	CR(1)C3	1476	1.999307108	-10.248731074 Hartree
30	CR(1)C7	1477	1.998954929	-10.274824072 Hartree
31	CR(1)C8	1478	1.999070498	-10.259809879 Hartree
32	CR(1)C9	1479	1.999083834	-10.251376205 Hartree
33	CR(1)C10	1480	1.998849720	-10.298229506 Hartree
34	CR(1)C11	1481	1.999083834	-10.251376205 Hartree
35	CR(1)C12	1482	1.999070498	-10.259809879 Hartree
36	CR(1)C15	1483	1.999372160	-10.264832820 Hartree
37	CR(1)N16	1484	1.999666696	-14.240987510 Hartree
38	LP*(1)C2	1485	0.520713149	-0.321377176 Hartree
39	LP(1)N16	1486	1.967723667	-0.660095522 Hartree
40	RY*(1)C1	1487	0.002398985	0.595938621 Hartree
41	RY*(2)C1	1488	0.000444597	0.489382511 Hartree
42	RY*(3)C1	1489	0.000201861	1.413482566 Hartree
43	RY*(4)C1	1490	0.000052242	1.332925707 Hartree
44	RY*(5)C1	1491	0.000025847	0.886966435 Hartree
45	RY*(6)C1	1492	0.000004443	3.718695458 Hartree
46	RY*(7)C1	1493	0.000014306	1.979107984 Hartree
47	RY*(8)C1	1494	0.000004098	1.707486294 Hartree
48	RY*(9)C1	1495	0.000008953	1.980263691 Hartree
49	RY*(10)C1	1496	0.000005540	1.697345059 Hartree
50	RY*(1)C2	1497	0.004654413	0.949720589 Hartree
51	RY*(2)C2	1498	0.001652799	0.824377783 Hartree
52	RY*(3)C2	1499	0.001444668	0.927228686 Hartree
53	RY*(4)C2	1500	0.000410685	1.632573012 Hartree
54	RY*(5)C2	1501	0.000415384	1.694149423 Hartree
55	RY*(6)C2	1502	0.000319682	0.981489932 Hartree
56	RY*(7)C2	1503	0.000217553	1.989868497 Hartree
57	RY*(8)C2	1504	0.000070551	1.148809099 Hartree
58	RY*(9)C2	1505	0.000009191	2.021805402 Hartree
59	RY*(10)C2	1506	0.000006293	3.914712725 Hartree
60	RY*(1)C3	1507	0.002398985	0.595938621 Hartree
61	RY*(2)C3	1508	0.000444597	0.489382511 Hartree
62	RY*(3)C3	1509	0.000201861	1.413482566 Hartree
63	RY*(4)C3	1510	0.000052242	1.332925708 Hartree
64	RY*(5)C3	1511	0.000025847	0.886966435 Hartree
65	RY*(6)C3	1512	0.000004443	3.718695457 Hartree
66	RY*(7)C3	1513	0.000014306	1.979107984 Hartree
67	RY*(8)C3	1514	0.000004098	1.707486294 Hartree
68	RY*(9)C3	1515	0.000008953	1.980263691 Hartree
69	RY*(10)C3	1516	0.000005540	1.697345059 Hartree
70	RY*(1)H4	1517	0.000570784	0.587015845 Hartree
71	RY*(1)H5	1518	0.000546684	0.475665351 Hartree
72	RY*(1)H6	1519	0.000546684	0.475665351 Hartree
73	RY*(1)C7	1520	0.005723527	0.992923714 Hartree
74	RY*(2)C7	1521	0.004838150	1.096737714 Hartree
75	RY*(3)C7	1522	0.000784827	1.704951414 Hartree
76	RY*(4)C7	1523	0.000319574	1.027334225 Hartree
77	RY*(5)C7	1524	0.000287784	0.803794711 Hartree
78	RY*(6)C7	1525	0.000128849	2.184394652 Hartree
79	RY*(7)C7	1526	0.000079445	2.097705987 Hartree
80	RY*(8)C7	1527	0.000053791	3.552948901 Hartree
81	RY*(9)C7	1528	0.000063240	1.143132296 Hartree
82	RY*(10)C7	1529	0.000008345	2.549291737 Hartree
83	RY*(1)C8	1530	0.004381957	1.082427273 Hartree
84	RY*(2)C8	1531	0.002387814	0.635286657 Hartree
85	RY*(3)C8	1532	0.000751657	1.253999867 Hartree
86	RY*(4)C8	1533	0.000264102	1.004923226 Hartree
87	RY*(5)C8	1534	0.000215228	0.910268808 Hartree
88	RY*(6)C8	1535	0.000082863	2.189115832 Hartree
89	RY*(7)C8	1536	0.000036324	2.742537929 Hartree
90	RY*(8)C8	1537	0.000031920	2.748292756 Hartree
91	RY*(9)C8	1538	0.000009666	2.583898920 Hartree
92	RY*(10)C8	1539	0.000004865	1.514428211 Hartree
93	RY*(1)C9	1540	0.004943626	1.065903800 Hartree
94	RY*(2)C9	1541	0.002599624	0.565864021 Hartree
95	RY*(3)C9	1542	0.000475566	1.159605619 Hartree
96	RY*(4)C9	1543	0.000284698	1.003457776 Hartree
97	RY*(5)C9	1544	0.000290889	1.087798692 Hartree
98	RY*(6)C9	1545	0.000081457	2.127117302 Hartree
99	RY*(7)C9	1546	0.000038398	3.189036489 Hartree
100	RY*(8)C9	1547	0.000009601	1.553043246 Hartree
101	RY*(9)C9	1548	0.000019343	2.057405530 Hartree
102	RY*(10)C9	1549	0.000010589	2.836668483 Hartree
103	RY*(1)C10	1550	0.005695797	1.153260710 Hartree
104	RY*(2)C10	1551	0.002454765	0.842984485 Hartree
105	RY*(3)C10	1552	0.000715164	1.705626092 Hartree
106	RY*(4)C10	1553	0.000534487	1.020680895 Hartree
107	RY*(5)C10	1554	0.000500177	1.437991225 Hartree
108	RY*(6)C10	1555	0.000397763	2.181319704 Hartree
109	RY*(7)C10	1556	0.000114877	0.764374329 Hartree
110	RY*(8)C10	1557	0.000072851	2.388103201 Hartree
111	RY*(9)C10	1558	0.000037545	2.817821344 Hartree
112	RY*(10)C10	1559	0.000004499	2.861931447 Hartree
113	RY*(1)C11	1560	0.004943626	1.065903800 Hartree
114	RY*(2)C11	1561	0.002599624	0.565864021 Hartree
115	RY*(3)C11	1562	0.000548736	1.152022596 Hartree
116	RY*(4)C11	1563	0.000284698	1.003457776 Hartree
117	RY*(5)C11	1564	0.000271035	1.094779793 Hartree
118	RY*(6)C11	1565	0.000081457	2.127117302 Hartree
119	RY*(7)C11	1566	0.000025712	2.261048034 Hartree
120	RY*(8)C11	1567	0.000034257	2.881066809 Hartree
121	RY*(9)C11	1568	0.000008360	2.940995659 Hartree
122	RY*(10)C11	1569	0.000009602	1.553126501 Hartree
123	RY*(1)C12	1570	0.004381957	1.082427273 Hartree
124	RY*(2)C12	1571	0.002387814	0.635286657 Hartree
125	RY*(3)C12	1572	0.000948334	1.215259890 Hartree
126	RY*(4)C12	1573	0.000249127	1.043418001 Hartree
127	RY*(5)C12	1574	0.000215228	0.910268808 Hartree
128	RY*(6)C12	1575	0.000082863	2.189115832 Hartree
129	RY*(7)C12	1576	0.000036324	2.742537931 Hartree
130	RY*(8)C12	1577	0.000031920	2.748292755 Hartree
131	RY*(9)C12	1578	0.000009666	2.583898919 Hartree
132	RY*(10)C12	1579	0.000004877	1.513476169 Hartree
133	RY*(1)H13	1580	0.000698930	0.491514427 Hartree
134	RY*(1)H14	1581	0.000517903	0.410411761 Hartree
135	RY*(1)C15	1582	0.016047300	0.524122059 Hartree
136	RY*(2)C15	1583	0.003534276	0.617638809 Hartree
137	RY*(3)C15	1584	0.000678976	1.403479260 Hartree
138	RY*(4)C15	1585	0.000638928	0.880298265 Hartree
139	RY*(5)C15	1586	0.000095847	3.684883400 Hartree
140	RY*(6)C15	1587	0.000018096	1.233629575 Hartree
141	RY*(7)C15	1588	0.000007637	1.597998511 Hartree
142	RY*(8)C15	1589	0.000016293	2.874662770 Hartree
143	RY*(9)C15	1590	0.000001346	1.624246855 Hartree
144	RY*(10)C15	1591	0.000003311	2.150575653 Hartree
145	RY*(1)N16	1592	0.001800314	1.414821917 Hartree
146	RY*(2)N16	1593	0.000118213	1.269469903 Hartree
147	RY*(3)N16	1594	0.000085671	0.697489552 Hartree
148	RY*(4)N16	1595	0.000032956	0.677333106 Hartree
149	RY*(5)N16	1596	0.000000921	3.834372228 Hartree
150	RY*(6)N16	1597	0.000000130	1.612193092 Hartree
151	RY*(7)N16	1598	0.000000004	1.686839382 Hartree
152	RY*(8)N16	1599	0.000000099	1.790507344 Hartree
153	RY*(9)N16	1600	0.000000214	1.612317033 Hartree
154	RY*(10)N16	1601	0.000004005	2.020665074 Hartree
155	RY*(1)H17	1602	0.000517903	0.410411761 Hartree
156	RY*(1)H18	1603	0.000698930	0.491514427 Hartree
157	RY*(1)H19	1604	0.000570784	0.587015845 Hartree
158	RY*(1)H20	1605	0.000546684	0.475665351 Hartree
159	RY*(1)H21	1606	0.000546684	0.475665351 Hartree
160	BD*(1)C1-C2		0.010025940	0.168571938 Hartree
161	BD*(1)C1-H19		0.007253958	0.290918758 Hartree
162	BD*(1)C1-H20		0.004830611	0.282194244 Hartree
163	BD*(1)C1-H21		0.004830611	0.282194244 Hartree
164	BD*(1)C2-C3		0.010025940	0.168571938 Hartree
165	BD*(1)C2-C7		0.031097340	0.189842796 Hartree
166	BD*(1)C3-H4		0.007253958	0.290918758 Hartree
167	BD*(1)C3-H5		0.004830611	0.282194244 Hartree
168	BD*(1)C3-H6		0.004830611	0.282194244 Hartree
169	BD*(1)C7-C8		0.019898226	0.343547451 Hartree
170	BD*(1)C7-C12		0.019898226	0.343547451 Hartree
171	BD*(2)C7-C12		0.420963161	-0.171266640 Hartree
172	BD*(1)C8-C9		0.011259909	0.353538723 Hartree
173	BD*(2)C8-C9		0.215676284	-0.157724292 Hartree
174	BD*(1)C8-H18		0.012314675	0.298354998 Hartree
175	BD*(1)C9-C10		0.019350132	0.347862850 Hartree
176	BD*(1)C9-H17		0.008702194	0.312959183 Hartree
177	BD*(1)C10-C11		0.019350132	0.347862850 Hartree
178	BD*(2)C10-C11		0.328400999	-0.159626995 Hartree
179	BD*(1)C10-C15		0.033421551	0.210438126 Hartree
180	BD*(1)C11-C12		0.011259909	0.353538723 Hartree
181	BD*(1)C11-H14		0.008702194	0.312959183 Hartree
182	BD*(1)C12-H13		0.012314675	0.298354998 Hartree
183	BD*(1)C15-N16		0.005633058	0.683968867 Hartree
184	BD*(2)C15-N16		0.008045991	-0.050831619 Hartree
185	BD*(3)C15-N16		0.032344000	-0.050352314 Hartree

Quote

FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953

WebMO Job Summary

609254: C10H10N(+1), Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote