WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H5N2(1+)
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-340.847189821 Hartree
Dipole Moment	0.5109 Debye
Server	batch (569619)
CPU time	73.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.4831765	0.18289908080
b	1.6007328	0.05339469881
c	1.2390193	0.04132923517

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy	Actions
1	A1	2	-	-14.73515 Ha
2	A1	2	-	-14.69783 Ha
3	A1	2	-	-10.47908 Ha
4	B2	2	-	-10.4178 Ha
5	A1	2	-	-10.4178 Ha
6	A1	2	-	-10.39933 Ha
7	B2	2	-	-10.39164 Ha
8	A1	2	-	-10.39162 Ha
9	A1	2	-	-1.38136 Ha
10	A1	2	-	-1.11288 Ha
11	A1	2	-	-1.02481 Ha
12	B2	2	-	-0.96136 Ha
13	A1	2	-	-0.89743 Ha
14	B2	2	-	-0.82574 Ha
15	A1	2	-	-0.77224 Ha
16	B1	2	-	-0.73322 Ha
17	B2	2	-	-0.72418 Ha
18	A1	2	-	-0.70802 Ha
19	A1	2	-	-0.68964 Ha
20	B2	2	-	-0.64952 Ha
21	A1	2	-	-0.63636 Ha
22	B2	2	-	-0.63102 Ha
23	B1	2	-	-0.5741 Ha
24	A1	2	-	-0.56196 Ha
25	B2	2	-	-0.5513 Ha
26	B1	2	-	-0.46947 Ha
27	A2	2	-	-0.4584 Ha
28	B1	0	-	-0.29607 Ha
29	B2	0	-	-0.28143 Ha
30	A2	0	-	-0.20217 Ha
31	B1	0	-	-0.17475 Ha
32	A1	0	-	-0.09905 Ha
33	B1	0	-	-0.03904 Ha
34	B2	0	-	-0.03298 Ha
35	A1	0	-	-0.02634 Ha
36	A1	0	-	-0.00472 Ha
37	B2	0	-	0.01815 Ha
38	A1	0	-	0.01884 Ha
39	A1	0	-	0.06684 Ha
40	B2	0	-	0.10743 Ha
41	A1	0	-	0.12461 Ha
42	B2	0	-	0.1496 Ha
43	A1	0	-	0.17221 Ha
44	B2	0	-	0.25264 Ha
45	A1	0	-	0.29989 Ha
46	B1	0	-	0.31297 Ha
47	A1	0	-	0.32502 Ha
48	B2	0	-	0.35744 Ha
49	A1	0	-	0.35812 Ha
50	B1	0	-	0.37394 Ha
51	A1	0	-	0.39208 Ha
52	A2	0	-	0.40186 Ha
53	B2	0	-	0.40876 Ha
54	B2	0	-	0.42233 Ha
55	A1	0	-	0.43036 Ha
56	B1	0	-	0.44164 Ha
57	A2	0	-	0.47087 Ha
58	A1	0	-	0.49453 Ha
59	B1	0	-	0.49699 Ha
60	B2	0	-	0.50083 Ha
61	B1	0	-	0.56436 Ha
62	A1	0	-	0.5938 Ha
63	B1	0	-	0.62155 Ha
64	B2	0	-	0.65194 Ha
65	A1	0	-	0.66022 Ha
66	A1	0	-	0.66827 Ha
67	B2	0	-	0.68836 Ha
68	A1	0	-	0.70414 Ha
69	B2	0	-	0.70966 Ha
70	A1	0	-	0.74578 Ha
71	B2	0	-	0.76978 Ha
72	B2	0	-	0.79355 Ha
73	A1	0	-	0.84137 Ha
74	A1	0	-	0.93467 Ha
75	B2	0	-	0.93589 Ha
76	A1	0	-	0.98182 Ha
77	B2	0	-	0.99767 Ha
78	A2	0	-	1.02661 Ha
79	B1	0	-	1.09101 Ha
80	A1	0	-	1.16278 Ha
81	A2	0	-	1.18765 Ha
82	A1	0	-	1.20967 Ha
83	B1	0	-	1.23003 Ha
84	B2	0	-	1.23958 Ha
85	A1	0	-	1.25099 Ha
86	A2	0	-	1.26326 Ha
87	A1	0	-	1.28438 Ha
88	B1	0	-	1.28605 Ha
89	A2	0	-	1.29891 Ha
90	B2	0	-	1.49691 Ha
91	B2	0	-	1.58384 Ha
92	A1	0	-	1.59995 Ha
93	B1	0	-	1.60119 Ha
94	A2	0	-	1.67503 Ha
95	A1	0	-	1.68205 Ha
96	A1	0	-	1.70848 Ha
97	A1	0	-	1.72825 Ha
98	B2	0	-	1.7457 Ha
99	A1	0	-	1.76761 Ha
100	B2	0	-	1.82813 Ha
101	A1	0	-	1.87899 Ha
102	B1	0	-	1.89583 Ha
103	A1	0	-	1.94366 Ha
104	A2	0	-	1.95376 Ha
105	B2	0	-	1.95599 Ha
106	B1	0	-	2.06409 Ha
107	A2	0	-	2.09558 Ha
108	B1	0	-	2.10499 Ha
109	B2	0	-	2.26186 Ha
110	A1	0	-	2.28535 Ha
111	A1	0	-	2.3365 Ha
112	B2	0	-	2.3927 Ha
113	A2	0	-	2.43442 Ha
114	A1	0	-	2.46536 Ha
115	B2	0	-	2.49397 Ha
116	A1	0	-	2.52942 Ha
117	A1	0	-	2.55721 Ha
118	B1	0	-	2.5847 Ha
119	B2	0	-	2.68728 Ha
120	A1	0	-	2.94513 Ha
121	B2	0	-	2.97122 Ha
122	A1	0	-	3.17066 Ha
123	A1	0	-	3.31514 Ha
124	A1	0	-	3.83974 Ha
125	A1	0	-	3.89546 Ha
126	B2	0	-	3.91142 Ha
127	A1	0	-	3.94859 Ha
128	B2	0	-	4.11554 Ha
129	A1	0	-	4.23623 Ha
130	A1	0	-	4.53908 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.21214
2	C	-0.12482
3	C	-0.21214
4	C	-0.16100
5	C	0.00897
6	C	-0.16100
7	H	0.28700
8	N	0.12251
9	N	0.30646
10	H	0.28700
11	H	0.28807
12	H	0.28300
13	H	0.28807

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	C1 Cor(1s)	1.999996145	-	-10.391614128 Hartree
2	C1 Val(2s)	0.983680059	-	-0.297158997 Hartree
3	C1 Ryd(3s)	0.000582314	-	1.051137291 Hartree
4	C1 Ryd(4s)	0.000043222	-	3.831902531 Hartree
5	C1 Val(2p)	0.949343483	-	-0.293227098 Hartree
6	C1 Ryd(3p)	0.000355704	-	0.440789144 Hartree
7	C1 Val(2p)	1.184603107	-	-0.228190072 Hartree
8	C1 Ryd(3p)	0.005511024	-	0.842880150 Hartree
9	C1 Val(2p)	1.079975639	-	-0.200664986 Hartree
10	C1 Ryd(3p)	0.004533037	-	0.626426798 Hartree
11	C1 Ryd(3d)	0.000448738	-	1.634669203 Hartree
12	C1 Ryd(3d)	0.000451242	-	1.710220044 Hartree
13	C1 Ryd(3d)	0.000909358	-	2.161877513 Hartree
14	C1 Ryd(3d)	0.000883715	-	2.041347915 Hartree
15	C1 Ryd(3d)	0.000822132	-	2.194460842 Hartree
16	C2 Cor(1s)	1.999996225	-	-10.399285238 Hartree
17	C2 Val(2s)	0.994257985	-	-0.304323114 Hartree
18	C2 Ryd(3s)	0.000459607	-	1.065181588 Hartree
19	C2 Ryd(4s)	0.000043605	-	3.825444714 Hartree
20	C2 Val(2p)	0.853299808	-	-0.291077198 Hartree
21	C2 Ryd(3p)	0.000234134	-	0.444308948 Hartree
22	C2 Val(2p)	1.042069817	-	-0.184402474 Hartree
23	C2 Ryd(3p)	0.003703608	-	0.530111404 Hartree
24	C2 Val(2p)	1.221583382	-	-0.239061755 Hartree
25	C2 Ryd(3p)	0.005514694	-	0.944035786 Hartree
26	C2 Ryd(3d)	0.000502682	-	1.744086584 Hartree
27	C2 Ryd(3d)	0.000454792	-	1.590250072 Hartree
28	C2 Ryd(3d)	0.000882627	-	2.175123783 Hartree
29	C2 Ryd(3d)	0.000658165	-	2.167608423 Hartree
30	C2 Ryd(3d)	0.001155185	-	2.031139417 Hartree
31	C3 Cor(1s)	1.999996145	-	-10.391614128 Hartree
32	C3 Val(2s)	0.983680059	-	-0.297158997 Hartree
33	C3 Ryd(3s)	0.000582314	-	1.051137290 Hartree
34	C3 Ryd(4s)	0.000043222	-	3.831902531 Hartree
35	C3 Val(2p)	0.949343483	-	-0.293227098 Hartree
36	C3 Ryd(3p)	0.000355704	-	0.440789144 Hartree
37	C3 Val(2p)	1.184603107	-	-0.228190072 Hartree
38	C3 Ryd(3p)	0.005511024	-	0.842880150 Hartree
39	C3 Val(2p)	1.079975639	-	-0.200664986 Hartree
40	C3 Ryd(3p)	0.004533037	-	0.626426798 Hartree
41	C3 Ryd(3d)	0.000448738	-	1.634669203 Hartree
42	C3 Ryd(3d)	0.000451242	-	1.710220044 Hartree
43	C3 Ryd(3d)	0.000909358	-	2.161877513 Hartree
44	C3 Ryd(3d)	0.000883715	-	2.041347915 Hartree
45	C3 Ryd(3d)	0.000822132	-	2.194460842 Hartree
46	C4 Cor(1s)	1.999996061	-	-10.417770844 Hartree
47	C4 Val(2s)	0.981113280	-	-0.312710150 Hartree
48	C4 Ryd(3s)	0.000747195	-	1.030974030 Hartree
49	C4 Ryd(4s)	0.000046154	-	3.837279009 Hartree
50	C4 Val(2p)	0.925237218	-	-0.312402868 Hartree
51	C4 Ryd(3p)	0.000726908	-	0.422782192 Hartree
52	C4 Val(2p)	1.134299757	-	-0.243183188 Hartree
53	C4 Ryd(3p)	0.004329239	-	0.812846362 Hartree
54	C4 Val(2p)	1.106933693	-	-0.228528219 Hartree
55	C4 Ryd(3p)	0.004036961	-	0.613065423 Hartree
56	C4 Ryd(3d)	0.000430353	-	1.623399932 Hartree
57	C4 Ryd(3d)	0.000566965	-	1.685579029 Hartree
58	C4 Ryd(3d)	0.001119826	-	2.137436810 Hartree
59	C4 Ryd(3d)	0.000815291	-	2.031483396 Hartree
60	C4 Ryd(3d)	0.000603239	-	2.189785196 Hartree
61	C5 Cor(1s)	1.999994038	-	-10.479028047 Hartree
62	C5 Val(2s)	0.869920516	-	-0.303861556 Hartree
63	C5 Ryd(3s)	0.000640718	-	0.775943361 Hartree
64	C5 Ryd(4s)	0.000144144	-	3.869758766 Hartree
65	C5 Val(2p)	1.160039187	-	-0.356494439 Hartree
66	C5 Ryd(3p)	0.001884005	-	0.459627332 Hartree
67	C5 Val(2p)	1.135738599	-	-0.266549133 Hartree
68	C5 Ryd(3p)	0.002508918	-	0.792441604 Hartree
69	C5 Val(2p)	0.810880399	-	-0.220363419 Hartree
70	C5 Ryd(3p)	0.004910866	-	0.739429244 Hartree
71	C5 Ryd(3d)	0.000946080	-	1.705869836 Hartree
72	C5 Ryd(3d)	0.000609701	-	1.746050760 Hartree
73	C5 Ryd(3d)	0.000723091	-	2.271725490 Hartree
74	C5 Ryd(3d)	0.000636434	-	2.164238979 Hartree
75	C5 Ryd(3d)	0.001450249	-	2.310506361 Hartree
76	C6 Cor(1s)	1.999996061	-	-10.417770844 Hartree
77	C6 Val(2s)	0.981113280	-	-0.312710150 Hartree
78	C6 Ryd(3s)	0.000747195	-	1.030974030 Hartree
79	C6 Ryd(4s)	0.000046154	-	3.837279009 Hartree
80	C6 Val(2p)	0.925237218	-	-0.312402868 Hartree
81	C6 Ryd(3p)	0.000726908	-	0.422782192 Hartree
82	C6 Val(2p)	1.134299757	-	-0.243183188 Hartree
83	C6 Ryd(3p)	0.004329239	-	0.812846362 Hartree
84	C6 Val(2p)	1.106933693	-	-0.228528219 Hartree
85	C6 Ryd(3p)	0.004036961	-	0.613065423 Hartree
86	C6 Ryd(3d)	0.000430353	-	1.623399932 Hartree
87	C6 Ryd(3d)	0.000566965	-	1.685579029 Hartree
88	C6 Ryd(3d)	0.001119826	-	2.137436810 Hartree
89	C6 Ryd(3d)	0.000815291	-	2.031483396 Hartree
90	C6 Ryd(3d)	0.000603239	-	2.189785196 Hartree
91	H7 Val(1s)	0.712435378	-	-0.067314992 Hartree
92	H7 Ryd(2s)	0.000560837	-	0.385677303 Hartree
93	N8 Cor(1s)	1.999999498	-	-14.735090321 Hartree
94	N8 Val(2s)	1.160951469	-	-0.640172531 Hartree
95	N8 Ryd(3s)	0.010489910	-	0.920747363 Hartree
96	N8 Ryd(4s)	0.000119973	-	3.587371170 Hartree
97	N8 Val(2p)	1.219934851	-	-0.519484639 Hartree
98	N8 Ryd(3p)	0.000180640	-	0.525197455 Hartree
99	N8 Val(2p)	1.206091582	-	-0.521024694 Hartree
100	N8 Ryd(3p)	0.004423311	-	0.615523134 Hartree
101	N8 Val(2p)	1.255278475	-	-0.433858206 Hartree
102	N8 Ryd(3p)	0.012375067	-	0.994552935 Hartree
103	N8 Ryd(3d)	0.000033684	-	1.417844764 Hartree
104	N8 Ryd(3d)	0.003722324	-	1.890109317 Hartree
105	N8 Ryd(3d)	0.002177273	-	1.991272959 Hartree
106	N8 Ryd(3d)	0.000018890	-	1.464189732 Hartree
107	N8 Ryd(3d)	0.001691796	-	2.891310889 Hartree
108	N9 Cor(1s)	1.999995761	-	-14.697461666 Hartree
109	N9 Val(2s)	1.621004641	-	-0.681597625 Hartree
110	N9 Ryd(3s)	0.006075825	-	1.271927526 Hartree
111	N9 Ryd(4s)	0.000048208	-	2.964802627 Hartree
112	N9 Val(2p)	0.995253717	-	-0.435459847 Hartree
113	N9 Ryd(3p)	0.003032058	-	0.492050581 Hartree
114	N9 Val(2p)	0.818722680	-	-0.428416181 Hartree
115	N9 Ryd(3p)	0.000858103	-	0.498732190 Hartree
116	N9 Val(2p)	1.233177169	-	-0.332768591 Hartree
117	N9 Ryd(3p)	0.001910591	-	0.431958505 Hartree
118	N9 Ryd(3d)	0.000000348	-	1.468329656 Hartree
119	N9 Ryd(3d)	0.004750767	-	1.825217033 Hartree
120	N9 Ryd(3d)	0.004500540	-	1.874909204 Hartree
121	N9 Ryd(3d)	0.000002393	-	1.468591498 Hartree
122	N9 Ryd(3d)	0.004203012	-	2.341065251 Hartree
123	H10 Val(1s)	0.712435378	-	-0.067314992 Hartree
124	H10 Ryd(2s)	0.000560837	-	0.385677303 Hartree
125	H11 Val(1s)	0.711404302	-	-0.038649840 Hartree
126	H11 Ryd(2s)	0.000526141	-	0.413193352 Hartree
127	H12 Val(1s)	0.716418356	-	-0.040235300 Hartree
128	H12 Ryd(2s)	0.000578396	-	0.414720375 Hartree
129	H13 Val(1s)	0.711404302	-	-0.038649840 Hartree
130	H13 Ryd(2s)	0.000526141	-	0.413193352 Hartree

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996145	-	-10.391614128 Hartree
2	CR(1)C2 s(100.00%)	1.999996225	-	-10.399285238 Hartree
3	CR(1)C3 s(100.00%)	1.999996145	-	-10.391614128 Hartree
4	CR(1)C4 s(100.00%)	1.999996061	-	-10.417770844 Hartree
5	CR(1)C5 s(100.00%)	1.999994038	-	-10.479028047 Hartree
6	CR(1)C6 s(100.00%)	1.999996061	-	-10.417770844 Hartree
7	CR(1)N8 s(100.00%)	1.999999498	-	-14.735090321 Hartree
8	CR(1)N9 s(100.00%)	1.999995761	-	-14.697461666 Hartree
9	LP(1)N9 s(67.53%)p0.48(32.42%)d0.00(0.05%)	1.975697381	-	-0.736625572 Hartree
10	BD(1)C1(C2) 1s(34.87%)p1.87(65.06%)d0.00(0.07%)	1.002806204	-	-0.203898571 Hartree
11	BD(1)C2(C1) 2s(34.96%)p1.86(64.97%)d0.00(0.07%)	0.993738872	-	-0.200563711 Hartree
12	BD(1)C1(C6) 1s(34.60%)p1.89(65.32%)d0.00(0.07%)	0.972900783	-	-0.193727606 Hartree
13	BD(1)C6(C1) 6s(36.40%)p1.75(63.54%)d0.00(0.06%)	1.014502800	-	-0.210555402 Hartree
14	BD(2)C1(C6) 1s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.949848348	-	-0.292763707 Hartree
15	BD(2)C6(C1) 6s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.925590287	-	-0.312104493 Hartree
16	BD(1)C1(H13) 1s(30.47%)p2.28(69.47%)d0.00(0.07%)	1.278189357	-	-0.309832224 Hartree
17	BD(1)H13(C1) 13s(100.00%)	0.711402341	-	-0.037744754 Hartree
18	BD(1)C2(C3) 2s(34.96%)p1.86(64.97%)d0.00(0.07%)	0.993738872	-	-0.200563711 Hartree
19	BD(1)C3(C2) 3s(34.87%)p1.87(65.06%)d0.00(0.07%)	1.002806204	-	-0.203898571 Hartree
20	BD(2)C2(C3) 2s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.853681784	-	-0.290499595 Hartree
21	BD(2)C3(C2) 3s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.949855710	-	-0.293205602 Hartree
22	BD(1)C2(H12) 2s(30.01%)p2.33(69.92%)d0.00(0.07%)	1.275769707	-	-0.308720588 Hartree
23	BD(1)H12(C2) 12s(100.00%)	0.716416186	-	-0.039286127 Hartree
24	BD(1)C3(C4) 3s(34.60%)p1.89(65.32%)d0.00(0.07%)	0.972900783	-	-0.193727606 Hartree
25	BD(1)C4(C3) 4s(36.40%)p1.75(63.54%)d0.00(0.06%)	1.014502800	-	-0.210555402 Hartree
26	BD(1)C3(H11) 3s(30.47%)p2.28(69.47%)d0.00(0.07%)	1.278189357	-	-0.309832224 Hartree
27	BD(1)H11(C3) 11s(100.00%)	0.711402341	-	-0.037744754 Hartree
28	BD(1)C4(C5) 4s(32.30%)p2.09(67.62%)d0.00(0.08%)	0.934629339	-	-0.217899167 Hartree
29	BD(1)C5(C4) 5s(38.14%)p1.62(61.82%)d0.00(0.04%)	1.049015443	-	-0.276547306 Hartree
30	BD(2)C4(C5) 4s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.925261994	-	-0.309994172 Hartree
31	BD(2)C5(C4) 5s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.159995270	-	-0.356326480 Hartree
32	BD(1)C4(H10) 4s(31.24%)p2.20(68.69%)d0.00(0.07%)	1.278346092	-	-0.337170407 Hartree
33	BD(1)H10(C4) 10s(100.00%)	0.712433496	-	-0.066438047 Hartree
34	BD(1)C5(C6) 5s(38.14%)p1.62(61.82%)d0.00(0.04%)	1.049015443	-	-0.276547306 Hartree
35	BD(1)C6(C5) 6s(32.30%)p2.09(67.62%)d0.00(0.08%)	0.934629339	-	-0.217899167 Hartree
36	BD(1)C5(N8) 5s(23.63%)p3.23(76.23%)d0.01(0.15%)	0.720749400	-	-0.228724808 Hartree
37	BD(1)N8(C5) 8s(54.20%)p0.84(45.75%)d0.00(0.05%)	1.312081980	-	-0.611316005 Hartree
38	BD(1)C6(H7) 6s(31.24%)p2.20(68.69%)d0.00(0.07%)	1.278346092	-	-0.337170407 Hartree
39	BD(1)H7(C6) 7s(100.00%)	0.712433496	-	-0.066438047 Hartree
40	BD(1)N8(N9) 8s(45.97%)p1.17(53.93%)d0.00(0.10%)	1.117208046	-	-0.464622173 Hartree
41	BD(1)N9(N8) 9s(32.84%)p2.03(66.81%)d0.01(0.36%)	0.888960104	-	-0.246280290 Hartree
42	BD(2)N8(N9) 8s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.207537678	-	-0.519117632 Hartree
43	BD(2)N9(N8) 9s(0.00%)p1.00(99.44%)d0.01(0.56%)	0.823666155	-	-0.420152713 Hartree
44	BD(3)N8(N9) 8s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.220433355	-	-0.515213837 Hartree
45	BD(3)N9(N8) 9s(0.00%)p1.00(99.48%)d0.01(0.52%)	0.999388629	-	-0.428991016 Hartree
46	RY(1)C1 s(0.33%)p99.99(92.87%)d20.45(6.79%)	0.005001973	-	1.082178691 Hartree
47	RY(2)C1 s(0.07%)p99.99(98.97%)d13.96(0.96%)	0.002372002	-	0.540625282 Hartree
48	RY(3)C1 s(0.00%)p1.00(24.36%)d3.10(75.64%)	0.000484871	-	1.424273753 Hartree
49	RY(4)C1 s(0.00%)p1.00(64.27%)d0.56(35.73%)	0.000265898	-	0.859106709 Hartree
50	RY(5)C1 s(47.26%)p0.02(0.87%)d1.10(51.86%)	0.000163111	-	1.519142619 Hartree
51	RY(6)C1 s(51.91%)p0.01(0.47%)d0.92(47.62%)	0.000068760	-	1.479597621 Hartree
52	RY(7)C1 s(93.84%)p0.00(0.25%)d0.06(5.91%)	0.000038304	-	3.935206067 Hartree
53	RY(8)C1 s(2.54%)p2.04(5.18%)d36.35(92.28%)	0.000002500	-	1.996963590 Hartree
54	RY(9)C1 s(4.10%)p0.37(1.53%)d22.99(94.37%)	0.000000613	-	2.177763516 Hartree
55	RY(10)C1 s(0.00%)p1.00(11.43%)d7.75(88.57%)	0.000000050	-	1.501834538 Hartree
56	RY(1)C2 s(0.34%)p99.99(92.12%)d22.35(7.54%)	0.004699669	-	1.092453149 Hartree
57	RY(2)C2 s(0.00%)p1.00(98.91%)d0.01(1.09%)	0.002134144	-	0.551126251 Hartree
58	RY(3)C2 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000597332	-	1.741778750 Hartree
59	RY(4)C2 s(0.00%)p1.00(87.23%)d0.15(12.77%)	0.000212204	-	0.553879739 Hartree
60	RY(5)C2 s(0.00%)p1.00(1.17%)d84.66(98.83%)	0.000134284	-	2.140889526 Hartree
61	RY(6)C2 s(94.26%)p0.00(0.13%)d0.06(5.62%)	0.000078385	-	1.043046944 Hartree
62	RY(7)C2 s(94.43%)p0.01(0.53%)d0.05(5.04%)	0.000031548	-	3.692024341 Hartree
63	RY(8)C2 s(3.07%)p1.74(5.35%)d29.88(91.59%)	0.000002802	-	1.991312921 Hartree
64	RY(9)C2 s(0.00%)p1.00(12.67%)d6.89(87.33%)	0.000000096	-	1.482409511 Hartree
65	RY(10)C2 s(7.98%)p0.24(1.95%)d11.29(90.08%)	0.000000393	-	2.209852650 Hartree
66	RY(1)C3 s(0.33%)p99.99(92.87%)d20.45(6.79%)	0.005001973	-	1.082178691 Hartree
67	RY(2)C3 s(0.07%)p99.99(98.97%)d13.96(0.96%)	0.002372002	-	0.540625282 Hartree
68	RY(3)C3 s(0.00%)p1.00(15.73%)d5.36(84.27%)	0.000463243	-	1.541066130 Hartree
69	RY(4)C3 s(0.00%)p1.00(72.89%)d0.37(27.11%)	0.000280163	-	0.742790907 Hartree
70	RY(5)C3 s(47.26%)p0.02(0.87%)d1.10(51.86%)	0.000163111	-	1.519142619 Hartree
71	RY(6)C3 s(51.91%)p0.01(0.47%)d0.92(47.62%)	0.000068760	-	1.479597622 Hartree
72	RY(7)C3 s(93.84%)p0.00(0.25%)d0.06(5.91%)	0.000038304	-	3.935206066 Hartree
73	RY(8)C3 s(2.54%)p2.04(5.18%)d36.35(92.28%)	0.000002500	-	1.996963589 Hartree
74	RY(9)C3 s(4.10%)p0.37(1.53%)d22.99(94.37%)	0.000000613	-	2.177763516 Hartree
75	RY(10)C3 s(0.00%)p1.00(11.43%)d7.75(88.57%)	0.000000050	-	1.501799859 Hartree
76	RY(1)C4 s(0.48%)p99.99(93.64%)d12.34(5.88%)	0.004025490	-	1.020340294 Hartree
77	RY(2)C4 s(1.78%)p53.80(95.70%)d1.42(2.52%)	0.002187597	-	0.559011951 Hartree
78	RY(3)C4 s(0.00%)p1.00(57.04%)d0.75(42.96%)	0.001397093	-	0.967534286 Hartree
79	RY(4)C4 s(0.00%)p1.00(36.21%)d1.76(63.79%)	0.000302015	-	1.208647913 Hartree
80	RY(5)C4 s(94.12%)p0.03(2.38%)d0.04(3.50%)	0.000189945	-	0.916054304 Hartree
81	RY(6)C4 s(6.35%)p0.84(5.34%)d13.90(88.31%)	0.000098355	-	2.092320450 Hartree
82	RY(7)C4 s(71.00%)p0.02(1.39%)d0.39(27.61%)	0.000044051	-	3.355055973 Hartree
83	RY(8)C4 s(19.86%)p0.08(1.65%)d3.95(78.48%)	0.000020180	-	2.514848677 Hartree
84	RY(9)C4 s(6.47%)p0.01(0.05%)d14.46(93.48%)	0.000000787	-	2.176441996 Hartree
85	RY(10)C4 s(0.00%)p1.00(6.82%)d13.66(93.18%)	0.000000341	-	1.553170258 Hartree
86	RY(1)C5 s(4.72%)p17.85(84.20%)d2.35(11.09%)	0.005131741	-	1.008303886 Hartree
87	RY(2)C5 s(0.00%)p1.00(83.12%)d0.20(16.88%)	0.002952087	-	1.100478436 Hartree
88	RY(3)C5 s(0.00%)p1.00(90.51%)d0.10(9.49%)	0.002045942	-	0.571964472 Hartree
89	RY(4)C5 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.001100894	-	1.705033236 Hartree
90	RY(5)C5 s(93.85%)p0.05(5.04%)d0.01(1.11%)	0.000359867	-	0.662855064 Hartree
91	RY(6)C5 s(0.00%)p1.00(9.44%)d9.59(90.56%)	0.000336868	-	1.634382260 Hartree
92	RY(7)C5 s(0.00%)p1.00(16.89%)d4.92(83.11%)	0.000165793	-	1.961308364 Hartree
93	RY(8)C5 s(99.69%)p0.00(0.13%)d0.00(0.18%)	0.000127780	-	3.860623756 Hartree
94	RY(9)C5 s(0.36%)p28.60(10.40%)d99.99(89.24%)	0.000031680	-	2.153160524 Hartree
95	RY(10)C5 s(1.47%)p0.24(0.35%)d66.71(98.18%)	0.000004700	-	2.168359085 Hartree
96	RY(1)C6 s(0.48%)p99.99(93.64%)d12.34(5.88%)	0.004025490	-	1.020340294 Hartree
97	RY(2)C6 s(1.78%)p53.80(95.70%)d1.42(2.52%)	0.002187597	-	0.559011951 Hartree
98	RY(3)C6 s(0.00%)p1.00(55.79%)d0.79(44.21%)	0.001047624	-	0.986670567 Hartree
99	RY(4)C6 s(0.00%)p1.00(37.43%)d1.67(62.57%)	0.000323192	-	1.191789337 Hartree
100	RY(5)C6 s(94.12%)p0.03(2.38%)d0.04(3.50%)	0.000189945	-	0.916054304 Hartree
101	RY(6)C6 s(6.35%)p0.84(5.34%)d13.90(88.31%)	0.000098355	-	2.092320449 Hartree
102	RY(7)C6 s(71.00%)p0.02(1.39%)d0.39(27.61%)	0.000044051	-	3.355055973 Hartree
103	RY(8)C6 s(19.86%)p0.08(1.65%)d3.95(78.48%)	0.000020180	-	2.514848677 Hartree
104	RY(9)C6 s(6.47%)p0.01(0.05%)d14.46(93.48%)	0.000000787	-	2.176441996 Hartree
105	RY(10)C6 s(0.00%)p1.00(6.83%)d13.64(93.17%)	0.000000340	-	1.553002875 Hartree
106	RY(1)H7 s(100.00%)	0.000562719	-	0.384800358 Hartree
107	RY(1)N8 s(24.71%)p3.05(75.25%)d0.00(0.05%)	0.010978562	-	0.749919595 Hartree
108	RY(2)N8 s(0.00%)p1.00(85.60%)d0.17(14.40%)	0.005137586	-	0.783878628 Hartree
109	RY(3)N8 s(0.00%)p1.00(0.40%)d99.99(99.60%)	0.003234061	-	1.881972780 Hartree
110	RY(4)N8 s(76.89%)p0.27(20.78%)d0.03(2.33%)	0.000613096	-	1.324985044 Hartree
111	RY(5)N8 s(0.00%)p1.00(99.76%)d0.00(0.24%)	0.000170399	-	0.529063190 Hartree
112	RY(6)N8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000033684	-	1.417844764 Hartree
113	RY(7)N8 s(67.83%)p0.05(3.11%)d0.43(29.05%)	0.000033616	-	3.510168872 Hartree
114	RY(8)N8 s(0.00%)p1.00(14.54%)d5.88(85.46%)	0.000016902	-	1.821010403 Hartree
115	RY(9)N8 s(23.82%)p0.05(1.07%)d3.15(75.11%)	0.000006935	-	2.093001637 Hartree
116	RY(10)N8 s(6.58%)p0.02(0.11%)d14.18(93.31%)	0.000003345	-	2.182004383 Hartree
117	RY(1)N9 s(0.00%)p1.00(95.85%)d0.04(4.15%)	0.003647868	-	0.512528232 Hartree
118	RY(2)N9 s(72.12%)p0.36(25.97%)d0.03(1.91%)	0.001748230	-	1.245288547 Hartree
119	RY(3)N9 s(0.00%)p1.00(93.11%)d0.07(6.89%)	0.000415076	-	0.537253437 Hartree
120	RY(4)N9 s(92.99%)p0.04(4.10%)d0.03(2.92%)	0.000011511	-	2.386715310 Hartree
121	RY(5)N9 s(31.73%)p1.85(58.83%)d0.30(9.45%)	0.000003573	-	1.168218477 Hartree
122	RY(6)N9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000348	-	1.468329656 Hartree
123	RY(7)N9 s(0.00%)p1.00(4.67%)d20.40(95.33%)	0.000000045	-	1.798270552 Hartree
124	RY(8)N9 s(0.00%)p1.00(7.45%)d12.42(92.55%)	0.000000091	-	1.828124489 Hartree
125	RY(9)N9 s(0.98%)p10.54(10.31%)d90.66(88.71%)	0.000000020	-	1.594932213 Hartree
126	RY(10)N9 s(1.82%)p0.86(1.57%)d53.00(96.61%)	0.000001018	-	2.051730505 Hartree
127	RY(1)H10 s(100.00%)	0.000562719	-	0.384800358 Hartree
128	RY(1)H11 s(100.00%)	0.000528102	-	0.412288266 Hartree
129	RY(1)H12 s(100.00%)	0.000580566	-	0.413771202 Hartree
130	RY(1)H13 s(100.00%)	0.000528102	-	0.412288266 Hartree

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy	Actions
1	CR(1)C1	1	1.999996145	-	-10.391614128 Hartree
2	CR(1)C2	2	1.999996225	-	-10.399285238 Hartree
3	CR(1)C3	3	1.999996145	-	-10.391614128 Hartree
4	CR(1)C4	4	1.999996061	-	-10.417770844 Hartree
5	CR(1)C5	5	1.999994038	-	-10.479028047 Hartree
6	CR(1)C6	6	1.999996061	-	-10.417770844 Hartree
7	CR(1)N8	7	1.999999498	-	-14.735090321 Hartree
8	CR(1)N9	8	1.999995761	-	-14.697461666 Hartree
9	LP(1)N9	9	1.975697381	-	-0.736625572 Hartree
10	BD(1)C1-C2	10, 11	1.983404912	-	-0.781772396 Hartree
11	BD(1)C1-C6	12, 13	1.975693796	-	-0.794826392 Hartree
12	BD(2)C1-C6	14, 15	1.637477169	-	-0.445868647 Hartree
13	BD(1)C1-H13	16, 17	1.978869626	-	-0.666805772 Hartree
14	BD(1)C2-C3	18, 19	1.983404912	-	-0.781772396 Hartree
15	BD(2)C2-C3	20, 21	1.539405202	-	-0.430615902 Hartree
16	BD(1)C2-H12	22, 23	1.982102982	-	-0.667542896 Hartree
17	BD(1)C3-C4	24, 25	1.975693796	-	-0.794826392 Hartree
18	BD(1)C3-H11	26, 27	1.978869626	-	-0.666805772 Hartree
19	BD(1)C4-C5	28, 29	1.961730317	-	-0.819325080 Hartree
20	BD(2)C4-C5	30, 31	1.618212896	-	-0.471281799 Hartree
21	BD(1)C4-H10	32, 33	1.980749909	-	-0.695258533 Hartree
22	BD(1)C5-C6	34, 35	1.961730317	-	-0.819325080 Hartree
23	BD(1)C5-N8	36, 37	1.991635742	-	-1.044374677 Hartree
24	BD(1)C6-H7	38, 39	1.980749909	-	-0.695258533 Hartree
25	BD(1)N8-N9	40, 41	1.997811893	-	-1.293569980 Hartree
26	BD(2)N8-N9	42, 43	1.991200845	-	-0.711928990 Hartree
27	BD(3)N8-N9	44, 45	1.983350001	-	-0.709460223 Hartree
28	BD*(1)C1-C2		0.013140164	-	0.377310114 Hartree
29	BD*(1)C1-C6		0.011709786	-	0.390543385 Hartree
30	BD*(2)C1-C6		0.237961466	β	-0.158999553 Hartree
31	BD*(1)C1-H13		0.010722072	β	0.319228795 Hartree
32	BD*(1)C2-C3		0.013140164	β	0.377310114 Hartree
33	BD*(2)C2-C3		0.264132292	β	-0.153089295 Hartree
34	BD*(1)C2-H12		0.010082911	β	0.319536181 Hartree
35	BD*(1)C3-C4		0.011709786	β	0.390543385 Hartree
36	BD*(1)C3-H11		0.010722072	β	0.319228795 Hartree
37	BD*(1)C4-C5		0.021914464	β	0.324878607 Hartree
38	BD*(2)C4-C5		0.467044368	β	-0.195038854 Hartree
39	BD*(1)C4-H10		0.010029679	β	0.291650079 Hartree
40	BD*(1)C5-C6		0.021914464	β	0.324878607 Hartree
41	BD*(1)C5-N8		0.041195638	β	0.204333864 Hartree
42	BD*(1)C6-H7		0.010029679	β	0.291650079 Hartree
43	BD*(1)N8-N9		0.008356257	β	0.582667517 Hartree
44	BD*(2)N8-N9		0.040002988	β	-0.227341355 Hartree
45	BD*(3)N8-N9		0.236471983	β	-0.234744630 Hartree
46	RY(1)C1	46	0.005001973	β	1.082178691 Hartree
47	RY(2)C1	47	0.002372002	β	0.540625282 Hartree
48	RY(3)C1	48	0.000484871	β	1.424273753 Hartree
49	RY(4)C1	49	0.000265898	β	0.859106709 Hartree
50	RY(5)C1	50	0.000163111	β	1.519142619 Hartree
51	RY(6)C1	51	0.000068760	β	1.479597621 Hartree
52	RY(7)C1	52	0.000038304	β	3.935206067 Hartree
53	RY(8)C1	53	0.000002500	β	1.996963590 Hartree
54	RY(9)C1	54	0.000000613	β	2.177763516 Hartree
55	RY(10)C1	55	0.000000050	β	1.501834538 Hartree
56	RY(1)C2	56	0.004699669	β	1.092453149 Hartree
57	RY(2)C2	57	0.002134144	β	0.551126251 Hartree
58	RY(3)C2	58	0.000597332	β	1.741778750 Hartree
59	RY(4)C2	59	0.000212204	β	0.553879739 Hartree
60	RY(5)C2	60	0.000134284	β	2.140889526 Hartree
61	RY(6)C2	61	0.000078385	β	1.043046944 Hartree
62	RY(7)C2	62	0.000031548	β	3.692024341 Hartree
63	RY(8)C2	63	0.000002802	β	1.991312921 Hartree
64	RY(9)C2	64	0.000000096	β	1.482409511 Hartree
65	RY(10)C2	65	0.000000393	β	2.209852650 Hartree
66	RY(1)C3	66	0.005001973	β	1.082178691 Hartree
67	RY(2)C3	67	0.002372002	β	0.540625282 Hartree
68	RY(3)C3	68	0.000463243	β	1.541066130 Hartree
69	RY(4)C3	69	0.000280163	β	0.742790907 Hartree
70	RY(5)C3	70	0.000163111	β	1.519142619 Hartree
71	RY(6)C3	71	0.000068760	β	1.479597622 Hartree
72	RY(7)C3	72	0.000038304	β	3.935206066 Hartree
73	RY(8)C3	73	0.000002500	β	1.996963589 Hartree
74	RY(9)C3	74	0.000000613	β	2.177763516 Hartree
75	RY(10)C3	75	0.000000050	β	1.501799859 Hartree
76	RY(1)C4	76	0.004025490	β	1.020340294 Hartree
77	RY(2)C4	77	0.002187597	β	0.559011951 Hartree
78	RY(3)C4	78	0.001397093	β	0.967534286 Hartree
79	RY(4)C4	79	0.000302015	β	1.208647913 Hartree
80	RY(5)C4	80	0.000189945	β	0.916054304 Hartree
81	RY(6)C4	81	0.000098355	β	2.092320450 Hartree
82	RY(7)C4	82	0.000044051	β	3.355055973 Hartree
83	RY(8)C4	83	0.000020180	β	2.514848677 Hartree
84	RY(9)C4	84	0.000000787	β	2.176441996 Hartree
85	RY(10)C4	85	0.000000341	β	1.553170258 Hartree
86	RY(1)C5	86	0.005131741	β	1.008303886 Hartree
87	RY(2)C5	87	0.002952087	β	1.100478436 Hartree
88	RY(3)C5	88	0.002045942	β	0.571964472 Hartree
89	RY(4)C5	89	0.001100894	β	1.705033236 Hartree
90	RY(5)C5	90	0.000359867	β	0.662855064 Hartree
91	RY(6)C5	91	0.000336868	β	1.634382260 Hartree
92	RY(7)C5	92	0.000165793	β	1.961308364 Hartree
93	RY(8)C5	93	0.000127780	β	3.860623756 Hartree
94	RY(9)C5	94	0.000031680	β	2.153160524 Hartree
95	RY(10)C5	95	0.000004700	β	2.168359085 Hartree
96	RY(1)C6	96	0.004025490	β	1.020340294 Hartree
97	RY(2)C6	97	0.002187597	β	0.559011951 Hartree
98	RY(3)C6	98	0.001047624	β	0.986670567 Hartree
99	RY(4)C6	99	0.000323192	β	1.191789337 Hartree
100	RY(5)C6	100	0.000189945	β	0.916054304 Hartree
101	RY(6)C6	101	0.000098355	β	2.092320449 Hartree
102	RY(7)C6	102	0.000044051	β	3.355055973 Hartree
103	RY(8)C6	103	0.000020180	β	2.514848677 Hartree
104	RY(9)C6	104	0.000000787	β	2.176441996 Hartree
105	RY(10)C6	105	0.000000340	β	1.553002875 Hartree
106	RY(1)H7	106	0.000562719	β	0.384800358 Hartree
107	RY(1)N8	107	0.010978562	β	0.749919595 Hartree
108	RY(2)N8	108	0.005137586	β	0.783878628 Hartree
109	RY(3)N8	109	0.003234061	β	1.881972780 Hartree
110	RY(4)N8	110	0.000613096	β	1.324985044 Hartree
111	RY(5)N8	111	0.000170399	β	0.529063190 Hartree
112	RY(6)N8	112	0.000033684	β	1.417844764 Hartree
113	RY(7)N8	113	0.000033616	β	3.510168872 Hartree
114	RY(8)N8	114	0.000016902	β	1.821010403 Hartree
115	RY(9)N8	115	0.000006935	β	2.093001637 Hartree
116	RY(10)N8	116	0.000003345	β	2.182004383 Hartree
117	RY(1)N9	117	0.003647868	β	0.512528232 Hartree
118	RY(2)N9	118	0.001748230	β	1.245288547 Hartree
119	RY(3)N9	119	0.000415076	β	0.537253437 Hartree
120	RY(4)N9	120	0.000011511	β	2.386715310 Hartree
121	RY(5)N9	121	0.000003573	β	1.168218477 Hartree
122	RY(6)N9	122	0.000000348	β	1.468329656 Hartree
123	RY(7)N9	123	0.000000045	β	1.798270552 Hartree
124	RY(8)N9	124	0.000000091	β	1.828124489 Hartree
125	RY(9)N9	125	0.000000020	β	1.594932213 Hartree
126	RY(10)N9	126	0.000001018	β	2.051730505 Hartree
127	RY(1)H10	127	0.000562719	β	0.384800358 Hartree
128	RY(1)H11	128	0.000528102	β	0.412288266 Hartree
129	RY(1)H12	129	0.000580566	β	0.413771202 Hartree
130	RY(1)H13	130	0.000528102	β	0.412288266 Hartree

DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE