WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C7H7(1+)
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-270.638610808 Hartree
Dipole Moment	2.5562 Debye
Server	default (2753884)
CPU time	22.1 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 119
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-10.48018 Hartree
2	A1	2	-10.43532 Hartree
3	A1	2	-10.41295 Hartree
4	B2	2	-10.41201 Hartree
5	A1	2	-10.41200 Hartree
6	B2	2	-10.39348 Hartree
7	A1	2	-10.39347 Hartree
8	A1	2	-1.05275 Hartree
9	A1	2	-0.97047 Hartree
10	B2	2	-0.93857 Hartree
11	A1	2	-0.88534 Hartree
12	B2	2	-0.80357 Hartree
13	A1	2	-0.78173 Hartree
14	A1	2	-0.70534 Hartree
15	B2	2	-0.67277 Hartree
16	A1	2	-0.65678 Hartree
17	B2	2	-0.62340 Hartree
18	A1	2	-0.61746 Hartree
19	B2	2	-0.61135 Hartree
20	B1	2	-0.56471 Hartree
21	A1	2	-0.54693 Hartree
22	B2	2	-0.54104 Hartree
23	B1	2	-0.47451 Hartree
24	A2	2	-0.44378 Hartree
25	B1	0	-0.33594 Hartree
26	A2	0	-0.20071 Hartree
27	B1	0	-0.18512 Hartree
28	A1	0	-0.08296 Hartree
29	A1	0	-0.06659 Hartree
30	B1	0	-0.04534 Hartree
31	B2	0	-0.04335 Hartree
32	A1	0	-0.01754 Hartree
33	B2	0	-0.00459 Hartree
34	B2	0	0.01173 Hartree
35	A1	0	0.01288 Hartree
36	A1	0	0.03328 Hartree
37	B2	0	0.10577 Hartree
38	A1	0	0.11396 Hartree
39	A1	0	0.12469 Hartree
40	B2	0	0.13724 Hartree
41	B2	0	0.26254 Hartree
42	A1	0	0.29406 Hartree
43	B1	0	0.31867 Hartree
44	A1	0	0.32844 Hartree
45	B2	0	0.35125 Hartree
46	A1	0	0.35657 Hartree
47	B1	0	0.35857 Hartree
48	B2	0	0.39206 Hartree
49	A1	0	0.40076 Hartree
50	A1	0	0.40923 Hartree
51	A2	0	0.41334 Hartree
52	A1	0	0.42343 Hartree
53	B2	0	0.42994 Hartree
54	B1	0	0.44391 Hartree
55	A2	0	0.47516 Hartree
56	B1	0	0.50228 Hartree
57	B1	0	0.57216 Hartree
58	B2	0	0.61887 Hartree
59	A1	0	0.63738 Hartree
60	A1	0	0.65820 Hartree
61	B2	0	0.66300 Hartree
62	A1	0	0.68954 Hartree
63	B2	0	0.69502 Hartree
64	A1	0	0.72705 Hartree
65	B2	0	0.74098 Hartree
66	A1	0	0.74754 Hartree
67	A1	0	0.78932 Hartree
68	B2	0	0.79295 Hartree
69	B2	0	0.85513 Hartree
70	A1	0	0.89769 Hartree
71	B2	0	0.93801 Hartree
72	A1	0	0.96051 Hartree
73	A1	0	1.03063 Hartree
74	A2	0	1.04714 Hartree
75	B1	0	1.12055 Hartree
76	B2	0	1.13145 Hartree
77	B1	0	1.23875 Hartree
78	A1	0	1.24192 Hartree
79	B2	0	1.24970 Hartree
80	A2	0	1.25793 Hartree
81	B1	0	1.28368 Hartree
82	A2	0	1.30604 Hartree
83	A2	0	1.42438 Hartree
84	A1	0	1.51997 Hartree
85	A1	0	1.54799 Hartree
86	B2	0	1.57856 Hartree
87	A1	0	1.67148 Hartree
88	B1	0	1.69238 Hartree
89	A1	0	1.70529 Hartree
90	B2	0	1.75726 Hartree
91	B2	0	1.77208 Hartree
92	A1	0	1.80290 Hartree
93	A1	0	1.84935 Hartree
94	B2	0	1.90469 Hartree
95	A2	0	1.92233 Hartree
96	A1	0	1.92589 Hartree
97	B1	0	1.98096 Hartree
98	B2	0	2.06961 Hartree
99	A2	0	2.07031 Hartree
100	B1	0	2.07469 Hartree
101	A1	0	2.10465 Hartree
102	B1	0	2.12856 Hartree
103	A1	0	2.34730 Hartree
104	B2	0	2.36174 Hartree
105	A2	0	2.39371 Hartree
106	A1	0	2.46435 Hartree
107	B2	0	2.49481 Hartree
108	A1	0	2.50230 Hartree
109	B2	0	2.54600 Hartree
110	A1	0	2.62870 Hartree
111	B2	0	2.81160 Hartree
112	A1	0	3.11984 Hartree
113	A1	0	3.79169 Hartree
114	A1	0	3.86485 Hartree
115	B2	0	3.90631 Hartree
116	A1	0	3.94981 Hartree
117	B2	0	4.12063 Hartree
118	A1	0	4.16282 Hartree
119	A1	0	4.45518 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.07576
2	C	-0.22449
3	C	-0.12002
4	C	-0.14351
5	C	-0.12002
6	C	-0.22449
7	H	0.28428
8	H	0.27511
9	C	-0.00482
10	H	0.25621
11	H	0.25621
12	H	0.27511
13	H	0.28428
14	H	0.28191

Natural Atomic Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999146228	-10.273093049 Hartree
2	C1 Val(2S)	1.009735665	-0.403466559 Hartree
3	C1 Ryd(3S)	0.000472394	0.945531648 Hartree
4	C1 Ryd(4S)	0.000030857	3.874421545 Hartree
5	C1 Val(2p)	0.793173454	-0.295512391 Hartree
6	C1 Ryd(3p)	0.000149767	0.439303959 Hartree
7	C1 Val(2p)	1.043425517	-0.231454295 Hartree
8	C1 Ryd(3p)	0.003922353	0.514380016 Hartree
9	C1 Val(2p)	1.217345477	-0.254447144 Hartree
10	C1 Ryd(3p)	0.005310208	0.923271965 Hartree
11	C1 Ryd(3d)	0.000539221	1.717963395 Hartree
12	C1 Ryd(3d)	0.000399972	1.580859309 Hartree
13	C1 Ryd(3d)	0.000704155	2.161965392 Hartree
14	C1 Ryd(3d)	0.000433271	2.152934670 Hartree
15	C1 Ryd(3d)	0.000972538	2.025006828 Hartree
16	C2 Cor(1S)	1.999176448	-10.257026788 Hartree
17	C2 Val(2S)	0.998584065	-0.390967350 Hartree
18	C2 Ryd(3S)	0.000578623	0.956663693 Hartree
19	C2 Ryd(4S)	0.000024121	3.877859946 Hartree
20	C2 Val(2p)	0.955219168	-0.293680234 Hartree
21	C2 Ryd(3p)	0.000360113	0.444748314 Hartree
22	C2 Val(2p)	1.177097355	-0.247127328 Hartree
23	C2 Ryd(3p)	0.005569979	0.826363224 Hartree
24	C2 Val(2p)	1.080356430	-0.234604105 Hartree
25	C2 Ryd(3p)	0.004817654	0.620297555 Hartree
26	C2 Ryd(3d)	0.000400745	1.627426965 Hartree
27	C2 Ryd(3d)	0.000328737	1.696235983 Hartree
28	C2 Ryd(3d)	0.000824784	2.147607147 Hartree
29	C2 Ryd(3d)	0.000584275	2.043599953 Hartree
30	C2 Ryd(3d)	0.000571456	2.180667740 Hartree
31	C3 Cor(1S)	1.999063771	-10.268693559 Hartree
32	C3 Val(2S)	0.987763595	-0.394315438 Hartree
33	C3 Ryd(3S)	0.000530151	0.962330169 Hartree
34	C3 Ryd(4S)	0.000035451	3.877237789 Hartree
35	C3 Val(2p)	0.867357951	-0.302485535 Hartree
36	C3 Ryd(3p)	0.000470872	0.434926503 Hartree
37	C3 Val(2p)	1.157141367	-0.253041609 Hartree
38	C3 Ryd(3p)	0.004604452	0.816672187 Hartree
39	C3 Val(2p)	1.095978280	-0.246684351 Hartree
40	C3 Ryd(3p)	0.004212301	0.640570098 Hartree
41	C3 Ryd(3d)	0.000306746	1.624193299 Hartree
42	C3 Ryd(3d)	0.000513442	1.680714944 Hartree
43	C3 Ryd(3d)	0.000936202	2.139560058 Hartree
44	C3 Ryd(3d)	0.000585038	2.060332811 Hartree
45	C3 Ryd(3d)	0.000516776	2.191285900 Hartree
46	C4 Cor(1S)	1.999018468	-10.298469048 Hartree
47	C4 Val(2S)	0.937931391	-0.405845349 Hartree
48	C4 Ryd(3S)	0.000362537	0.792714240 Hartree
49	C4 Ryd(4S)	0.000052371	4.000573533 Hartree
50	C4 Val(2p)	1.019693663	-0.322701116 Hartree
51	C4 Ryd(3p)	0.000220624	0.479835967 Hartree
52	C4 Val(2p)	1.103995524	-0.276287746 Hartree
53	C4 Ryd(3p)	0.005571163	0.830271411 Hartree
54	C4 Val(2p)	1.069020192	-0.292657963 Hartree
55	C4 Ryd(3p)	0.004716283	0.925020037 Hartree
56	C4 Ryd(3d)	0.000699350	1.696484332 Hartree
57	C4 Ryd(3d)	0.000208449	1.642516484 Hartree
58	C4 Ryd(3d)	0.000807882	2.231762803 Hartree
59	C4 Ryd(3d)	0.000470874	2.130345111 Hartree
60	C4 Ryd(3d)	0.000743797	2.079683084 Hartree
61	C5 Cor(1S)	1.999063771	-10.268693559 Hartree
62	C5 Val(2S)	0.987763595	-0.394315438 Hartree
63	C5 Ryd(3S)	0.000530151	0.962330169 Hartree
64	C5 Ryd(4S)	0.000035451	3.877237789 Hartree
65	C5 Val(2p)	0.867357951	-0.302485535 Hartree
66	C5 Ryd(3p)	0.000470872	0.434926503 Hartree
67	C5 Val(2p)	1.157141367	-0.253041609 Hartree
68	C5 Ryd(3p)	0.004604452	0.816672187 Hartree
69	C5 Val(2p)	1.095978280	-0.246684351 Hartree
70	C5 Ryd(3p)	0.004212301	0.640570098 Hartree
71	C5 Ryd(3d)	0.000306746	1.624193299 Hartree
72	C5 Ryd(3d)	0.000513442	1.680714944 Hartree
73	C5 Ryd(3d)	0.000936202	2.139560058 Hartree
74	C5 Ryd(3d)	0.000585038	2.060332811 Hartree
75	C5 Ryd(3d)	0.000516776	2.191285900 Hartree
76	C6 Cor(1S)	1.999176448	-10.257026788 Hartree
77	C6 Val(2S)	0.998584065	-0.390967350 Hartree
78	C6 Ryd(3S)	0.000578623	0.956663693 Hartree
79	C6 Ryd(4S)	0.000024121	3.877859946 Hartree
80	C6 Val(2p)	0.955219168	-0.293680234 Hartree
81	C6 Ryd(3p)	0.000360113	0.444748314 Hartree
82	C6 Val(2p)	1.177097355	-0.247127328 Hartree
83	C6 Ryd(3p)	0.005569979	0.826363224 Hartree
84	C6 Val(2p)	1.080356430	-0.234604105 Hartree
85	C6 Ryd(3p)	0.004817654	0.620297555 Hartree
86	C6 Ryd(3d)	0.000400745	1.627426965 Hartree
87	C6 Ryd(3d)	0.000328737	1.696235983 Hartree
88	C6 Ryd(3d)	0.000824784	2.147607147 Hartree
89	C6 Ryd(3d)	0.000584275	2.043599953 Hartree
90	C6 Ryd(3d)	0.000571456	2.180667740 Hartree
91	H7 Val(1S)	0.715155756	-0.052881171 Hartree
92	H7 Ryd(2S)	0.000562190	0.406437839 Hartree
93	H8 Val(1S)	0.724148528	-0.076753248 Hartree
94	H8 Ryd(2S)	0.000744411	0.398393655 Hartree
95	C9 Cor(1S)	1.999438808	-10.366046558 Hartree
96	C9 Val(2S)	1.173106384	-0.539759724 Hartree
97	C9 Ryd(3S)	0.000127958	0.731191182 Hartree
98	C9 Ryd(4S)	0.000008035	3.845005586 Hartree
99	C9 Val(2p)	0.534055201	-0.347403149 Hartree
100	C9 Ryd(3p)	0.000597925	0.360875136 Hartree
101	C9 Val(2p)	1.239172302	-0.293495712 Hartree
102	C9 Ryd(3p)	0.002826097	0.727662825 Hartree
103	C9 Val(2p)	1.051058328	-0.275754790 Hartree
104	C9 Ryd(3p)	0.001522658	0.342582839 Hartree
105	C9 Ryd(3d)	0.000014173	1.421361796 Hartree
106	C9 Ryd(3d)	0.000332654	1.577632754 Hartree
107	C9 Ryd(3d)	0.001231441	1.983959328 Hartree
108	C9 Ryd(3d)	0.000803046	1.801828420 Hartree
109	C9 Ryd(3d)	0.000522496	1.971838247 Hartree
110	H10 Val(1S)	0.743309836	-0.118628812 Hartree
111	H10 Ryd(2S)	0.000478681	0.399294181 Hartree
112	H11 Val(1S)	0.743309836	-0.118628812 Hartree
113	H11 Ryd(2S)	0.000478681	0.399294181 Hartree
114	H12 Val(1S)	0.724148528	-0.076753248 Hartree
115	H12 Ryd(2S)	0.000744411	0.398393655 Hartree
116	H13 Val(1S)	0.715155756	-0.052881171 Hartree
117	H13 Ryd(2S)	0.000562190	0.406437839 Hartree
118	H14 Val(1S)	0.717495835	-0.060747740 Hartree
119	H14 Ryd(2S)	0.000593523	0.399106725 Hartree

Natural Hybrid Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(34.35%)p1.91(65.60%)d0.00(0.05%)	0.999854035	-0.264902959 Hartree
2	BD(1)C2(C1) 2s(34.08%)p1.93(65.87%)d0.00(0.05%)	0.998292979	-0.263931639 Hartree
3	BD(1)C1(C6) 1s(34.35%)p1.91(65.60%)d0.00(0.05%)	0.999854035	-0.264902959 Hartree
4	BD(1)C6(C1) 6s(34.08%)p1.93(65.87%)d0.00(0.05%)	0.998292979	-0.263931639 Hartree
5	BD(1)C1(H14) 1s(31.26%)p2.20(68.69%)d0.00(0.05%)	1.275283003	-0.342385063 Hartree
6	BD(1)H14(C1) 14s(100.00%)	0.717493794	-0.059839055 Hartree
7	BD(1)C2(C3) 2s(34.10%)p1.93(65.85%)d0.00(0.04%)	0.984910828	-0.256881503 Hartree
8	BD(1)C3(C2) 3s(34.99%)p1.86(64.97%)d0.00(0.04%)	1.009793112	-0.269225012 Hartree
9	BD(2)C2(C3) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.955727092	-0.293783237 Hartree
10	BD(2)C3(C2) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.867631346	-0.302173807 Hartree
11	BD(1)C2(H13) 2s(31.78%)p2.15(68.17%)d0.00(0.05%)	1.277515803	-0.334255994 Hartree
12	BD(1)H13(C2) 13s(100.00%)	0.715154080	-0.052053821 Hartree
13	BD(1)C3(C4) 3s(33.90%)p1.95(66.05%)d0.00(0.05%)	0.967434890	-0.261243333 Hartree
14	BD(1)C4(C3) 4s(35.44%)p1.82(64.52%)d0.00(0.04%)	1.035015962	-0.303259145 Hartree
15	BD(1)C3(H12) 3s(31.07%)p2.22(68.88%)d0.00(0.05%)	1.267656758	-0.347095497 Hartree
16	BD(1)H12(C3) 12s(100.00%)	0.724146349	-0.075825556 Hartree
17	BD(1)C4(C5) 4s(35.44%)p1.82(64.52%)d0.00(0.04%)	1.035015962	-0.303259145 Hartree
18	BD(1)C5(C4) 5s(33.90%)p1.95(66.05%)d0.00(0.05%)	0.967434890	-0.261243333 Hartree
19	BD(1)C4(C9) 4s(29.08%)p2.44(70.88%)d0.00(0.04%)	1.042650008	-0.360388703 Hartree
20	BD(1)C9(C4) 9s(34.02%)p1.94(65.94%)d0.00(0.05%)	0.963281510	-0.324354129 Hartree
21	BD(2)C4(C9) 4s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.019750303	-0.323495147 Hartree
22	BD(2)C9(C4) 9s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.534776828	-0.348007114 Hartree
23	BD(1)C5(C6) 5s(34.99%)p1.86(64.97%)d0.00(0.04%)	1.009793112	-0.269225012 Hartree
24	BD(1)C6(C5) 6s(34.10%)p1.93(65.85%)d0.00(0.04%)	0.984910828	-0.256881503 Hartree
25	BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.867631346	-0.302173807 Hartree
26	BD(2)C6(C5) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.955727092	-0.293783237 Hartree
27	BD(1)C5(H8) 5s(31.07%)p2.22(68.88%)d0.00(0.05%)	1.267656758	-0.347095497 Hartree
28	BD(1)H8(C5) 8s(100.00%)	0.724146349	-0.075825556 Hartree
29	BD(1)C6(H7) 6s(31.78%)p2.15(68.17%)d0.00(0.05%)	1.277515803	-0.334255994 Hartree
30	BD(1)H7(C6) 7s(100.00%)	0.715154080	-0.052053821 Hartree
31	BD(1)C9(H10) 9s(32.96%)p2.03(66.97%)d0.00(0.08%)	1.251942620	-0.383927194 Hartree
32	BD(1)H10(C9) 10s(100.00%)	0.743309488	-0.118250074 Hartree
33	BD(1)C9(H11) 9s(32.96%)p2.03(66.97%)d0.00(0.08%)	1.251942620	-0.383927194 Hartree
34	BD(1)H11(C9) 11s(100.00%)	0.743309488	-0.118250074 Hartree
35	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999148450	-10.273468560 Hartree
36	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999178584	-10.257347646 Hartree
37	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999066451	-10.269143018 Hartree
38	CR(1)C4 s(100.00%)	1.999018997	-10.298790837 Hartree
39	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999066451	-10.269143018 Hartree
40	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999178584	-10.257347646 Hartree
41	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999439635	-10.366120973 Hartree
42	LP*(1)C1 s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.793605546	-0.295337971 Hartree
43	RY*(1)C1 s(0.39%)p99.99(91.30%)d21.60(8.32%)	0.004581272	1.082175278 Hartree
44	RY*(2)C1 s(0.00%)p1.00(98.37%)d0.02(1.63%)	0.002453685	0.538122931 Hartree
45	RY*(3)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000539221	1.717963395 Hartree
46	RY*(4)C1 s(88.11%)p0.00(0.10%)d0.13(11.79%)	0.000164691	0.923772777 Hartree
47	RY*(5)C1 s(0.00%)p1.00(81.86%)d0.22(18.14%)	0.000117647	0.610415127 Hartree
48	RY*(6)C1 s(0.00%)p1.00(1.69%)d58.14(98.31%)	0.000104365	2.124987992 Hartree
49	RY*(7)C1 s(66.31%)p0.00(0.23%)d0.50(33.45%)	0.000040049	3.376800351 Hartree
50	RY*(8)C1 s(4.33%)p1.62(7.02%)d20.49(88.65%)	0.000012106	1.870675415 Hartree
51	RY*(9)C1 s(40.91%)p0.03(1.40%)d1.41(57.70%)	0.000002969	2.664175813 Hartree
52	RY*(10)C1 s(0.00%)p1.00(18.19%)d4.50(81.81%)	0.000000000	1.409573720 Hartree
53	RY*(1)C2 s(0.38%)p99.99(93.03%)d17.52(6.59%)	0.005092639	1.059364105 Hartree
54	RY*(2)C2 s(0.03%)p99.99(98.53%)d48.98(1.44%)	0.002855404	0.539954438 Hartree
55	RY*(3)C2 s(0.00%)p1.00(13.23%)d6.56(86.77%)	0.000321376	1.546742148 Hartree
56	RY*(4)C2 s(0.00%)p1.00(75.96%)d0.32(24.04%)	0.000260294	0.723507516 Hartree
57	RY*(5)C2 s(94.23%)p0.00(0.05%)d0.06(5.72%)	0.000193567	0.923962291 Hartree
58	RY*(6)C2 s(1.33%)p1.10(1.45%)d73.36(97.22%)	0.000086911	2.119578534 Hartree
59	RY*(7)C2 s(48.62%)p0.02(1.03%)d1.04(50.35%)	0.000042382	3.123491446 Hartree
60	RY*(8)C2 s(1.26%)p3.80(4.81%)d74.25(93.93%)	0.000011437	1.892086420 Hartree
61	RY*(9)C2 s(0.00%)p1.00(10.86%)d8.21(89.14%)	-0.000000000	1.498264600 Hartree
62	RY*(10)C2 s(54.19%)p0.02(1.20%)d0.82(44.62%)	0.000004658	2.977313235 Hartree
63	RY*(1)C3 s(0.01%)p99.99(92.72%)d99.99(7.26%)	0.004676453	1.061480858 Hartree
64	RY*(2)C3 s(0.28%)p99.99(96.97%)d9.88(2.75%)	0.002397666	0.575084408 Hartree
65	RY*(3)C3 s(0.00%)p1.00(42.69%)d1.34(57.31%)	0.000774373	1.166919699 Hartree
66	RY*(4)C3 s(0.00%)p1.00(45.06%)d1.22(54.94%)	0.000243292	1.086055944 Hartree
67	RY*(5)C3 s(95.01%)p0.01(0.51%)d0.05(4.48%)	0.000198439	0.869239123 Hartree
68	RY*(6)C3 s(1.47%)p2.07(3.03%)d65.18(95.51%)	0.000084024	2.136182025 Hartree
69	RY*(7)C3 s(69.28%)p0.00(0.25%)d0.44(30.48%)	0.000037168	3.436052346 Hartree
70	RY*(8)C3 s(6.82%)p0.80(5.46%)d12.86(87.72%)	0.000013759	2.072401181 Hartree
71	RY*(9)C3 s(27.18%)p0.04(1.17%)d2.64(71.66%)	0.000008665	2.521520972 Hartree
72	RY*(10)C3 s(0.00%)p1.00(12.30%)d7.13(87.70%)	-0.000000000	1.486547375 Hartree
73	RY*(1)C4 s(0.00%)p1.00(96.17%)d0.04(3.83%)	0.005437526	0.913393860 Hartree
74	RY*(2)C4 s(2.48%)p36.13(89.61%)d3.19(7.91%)	0.005035935	1.067205498 Hartree
75	RY*(3)C4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000699350	1.696484332 Hartree
76	RY*(4)C4 s(0.00%)p1.00(44.52%)d1.25(55.48%)	0.000372434	1.117144897 Hartree
77	RY*(5)C4 s(93.78%)p0.01(1.34%)d0.05(4.88%)	0.000226747	0.794244492 Hartree
78	RY*(6)C4 s(0.00%)p1.00(3.88%)d24.77(96.12%)	0.000148973	2.142010185 Hartree
79	RY*(7)C4 s(9.64%)p0.85(8.23%)d8.52(82.13%)	0.000081138	2.162055588 Hartree
80	RY*(8)C4 s(65.90%)p0.01(0.81%)d0.51(33.28%)	0.000054256	3.357063292 Hartree
81	RY*(9)C4 s(28.24%)p0.00(0.04%)d2.54(71.72%)	0.000004979	2.546835029 Hartree
82	RY*(10)C4 s(0.00%)p1.00(55.48%)d0.80(44.52%)	-0.000000000	1.006001585 Hartree
83	RY*(1)C5 s(0.01%)p99.99(92.72%)d99.99(7.26%)	0.004676453	1.061480858 Hartree
84	RY*(2)C5 s(0.28%)p99.99(96.97%)d9.88(2.75%)	0.002397666	0.575084408 Hartree
85	RY*(3)C5 s(0.00%)p1.00(42.69%)d1.34(57.31%)	0.000774373	1.166919699 Hartree
86	RY*(4)C5 s(0.00%)p1.00(45.06%)d1.22(54.94%)	0.000243292	1.086055944 Hartree
87	RY*(5)C5 s(95.01%)p0.01(0.51%)d0.05(4.48%)	0.000198439	0.869239123 Hartree
88	RY*(6)C5 s(1.47%)p2.07(3.03%)d65.18(95.51%)	0.000084024	2.136182025 Hartree
89	RY*(7)C5 s(69.28%)p0.00(0.25%)d0.44(30.48%)	0.000037168	3.436052347 Hartree
90	RY*(8)C5 s(6.82%)p0.80(5.46%)d12.86(87.72%)	0.000013759	2.072401181 Hartree
91	RY*(9)C5 s(27.18%)p0.04(1.17%)d2.64(71.66%)	0.000008665	2.521520971 Hartree
92	RY*(10)C5 s(0.00%)p1.00(12.30%)d7.13(87.70%)	-0.000000000	1.486547375 Hartree
93	RY*(1)C6 s(0.38%)p99.99(93.03%)d17.52(6.59%)	0.005092639	1.059364105 Hartree
94	RY*(2)C6 s(0.03%)p99.99(98.53%)d48.98(1.44%)	0.002855404	0.539954438 Hartree
95	RY*(3)C6 s(0.00%)p1.00(13.23%)d6.56(86.77%)	0.000321376	1.546742148 Hartree
96	RY*(4)C6 s(0.00%)p1.00(75.96%)d0.32(24.04%)	0.000260294	0.723507516 Hartree
97	RY*(5)C6 s(94.23%)p0.00(0.05%)d0.06(5.72%)	0.000193567	0.923962291 Hartree
98	RY*(6)C6 s(1.33%)p1.10(1.45%)d73.36(97.22%)	0.000086911	2.119578534 Hartree
99	RY*(7)C6 s(48.62%)p0.02(1.03%)d1.04(50.35%)	0.000042382	3.123491444 Hartree
100	RY*(8)C6 s(1.26%)p3.80(4.81%)d74.25(93.93%)	0.000011437	1.892086420 Hartree
101	RY*(9)C6 s(0.00%)p1.00(10.86%)d8.21(89.14%)	0.000000000	1.498264600 Hartree
102	RY*(10)C6 s(54.19%)p0.02(1.20%)d0.82(44.62%)	0.000004658	2.977313236 Hartree
103	RY*(1)H7 s(100.00%)	0.000563866	0.405610489 Hartree
104	RY*(1)H8 s(100.00%)	0.000746589	0.397465964 Hartree
105	RY*(1)C9 s(0.00%)p1.00(92.77%)d0.08(7.23%)	0.002818485	0.874718282 Hartree
106	RY*(2)C9 s(21.68%)p3.60(77.96%)d0.02(0.36%)	0.000320979	0.423684975 Hartree
107	RY*(3)C9 s(0.00%)p1.00(94.59%)d0.06(5.41%)	0.000208951	0.413093973 Hartree
108	RY*(4)C9 s(60.65%)p0.25(15.17%)d0.40(24.17%)	0.000045637	1.049723967 Hartree
109	RY*(5)C9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000014173	1.421361796 Hartree
110	RY*(6)C9 s(4.99%)p0.33(1.64%)d18.72(93.37%)	0.000019899	1.963125997 Hartree
111	RY*(7)C9 s(0.00%)p1.00(5.48%)d17.26(94.52%)	-0.000000000	1.526017882 Hartree
112	RY*(8)C9 s(0.00%)p1.00(7.31%)d12.68(92.69%)	0.000002407	1.831979539 Hartree
113	RY*(9)C9 s(22.27%)p0.18(4.09%)d3.31(73.64%)	0.000002756	1.645085875 Hartree
114	RY*(10)C9 s(90.48%)p0.01(1.18%)d0.09(8.34%)	0.000001004	3.599022499 Hartree
115	RY*(1)H10 s(100.00%)	0.000479029	0.398915443 Hartree
116	RY*(1)H11 s(100.00%)	0.000479029	0.398915443 Hartree
117	RY*(1)H12 s(100.00%)	0.000746589	0.397465964 Hartree
118	RY*(1)H13 s(100.00%)	0.000563866	0.405610489 Hartree
119	RY*(1)H14 s(100.00%)	0.000595564	0.398198040 Hartree

Natural Bond Orbitals

Display Range		- / 119
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	3269, 3270	1.985527067	-0.873123113 Hartree
2	BD(1)C1-C6	3271, 3272	1.985527067	-0.873123113 Hartree
3	BD(1)C1-H14	3273, 3274	1.983493838	-0.709869855 Hartree
4	BD(1)C2-C3	3275, 3276	1.982604653	-0.870562008 Hartree
5	BD(2)C2-C3	3277, 3278	1.636078961	-0.433106659 Hartree
6	BD(1)C2-H13	3279, 3280	1.983380304	-0.699183225 Hartree
7	BD(1)C3-C4	3281, 3282	1.982604552	-0.896685928 Hartree
8	BD(1)C3-H12	3283, 3284	1.982341811	-0.714939363 Hartree
9	BD(1)C4-C5	3285, 3286	1.982604552	-0.896685928 Hartree
10	BD(1)C4-C9	3287, 3288	1.989357560	-0.844975615 Hartree
11	BD(2)C4-C9	3289, 3290	1.509726777	-0.437375639 Hartree
12	BD(1)C5-C6	3291, 3292	1.982604653	-0.870562008 Hartree
13	BD(2)C5-C6	3293, 3294	1.636078961	-0.433106659 Hartree
14	BD(1)C5-H8	3295, 3296	1.982341811	-0.714939363 Hartree
15	BD(1)C6-H7	3297, 3298	1.983380304	-0.699183225 Hartree
16	BD(1)C9-H10	3299, 3300	1.993532951	-0.766280281 Hartree
17	BD(1)C9-H11	3301, 3302	1.993532952	-0.766280281 Hartree
18	CR(1)C1	3303	1.999148450	-10.273468560 Hartree
19	CR(1)C2	3304	1.999178584	-10.257347646 Hartree
20	CR(1)C3	3305	1.999066451	-10.269143018 Hartree
21	CR(1)C4	3306	1.999018997	-10.298790837 Hartree
22	CR(1)C5	3307	1.999066451	-10.269143018 Hartree
23	CR(1)C6	3308	1.999178584	-10.257347646 Hartree
24	CR(1)C9	3309	1.999439635	-10.366120973 Hartree
25	LP*(1)C1	3310	0.793605546	-0.295337971 Hartree
26	RY*(1)C1	3311	0.004581272	1.082175278 Hartree
27	RY*(2)C1	3312	0.002453685	0.538122931 Hartree
28	RY*(3)C1	3313	0.000539221	1.717963395 Hartree
29	RY*(4)C1	3314	0.000164691	0.923772777 Hartree
30	RY*(5)C1	3315	0.000117647	0.610415127 Hartree
31	RY*(6)C1	3316	0.000104365	2.124987992 Hartree
32	RY*(7)C1	3317	0.000040049	3.376800351 Hartree
33	RY*(8)C1	3318	0.000012106	1.870675415 Hartree
34	RY*(9)C1	3319	0.000002969	2.664175813 Hartree
35	RY*(10)C1	3320	0.000000000	1.409573720 Hartree
36	RY*(1)C2	3321	0.005092639	1.059364105 Hartree
37	RY*(2)C2	3322	0.002855404	0.539954438 Hartree
38	RY*(3)C2	3323	0.000321376	1.546742148 Hartree
39	RY*(4)C2	3324	0.000260294	0.723507516 Hartree
40	RY*(5)C2	3325	0.000193567	0.923962291 Hartree
41	RY*(6)C2	3326	0.000086911	2.119578534 Hartree
42	RY*(7)C2	3327	0.000042382	3.123491446 Hartree
43	RY*(8)C2	3328	0.000011437	1.892086420 Hartree
44	RY*(9)C2	3329	-0.000000000	1.498264600 Hartree
45	RY*(10)C2	3330	0.000004658	2.977313235 Hartree
46	RY*(1)C3	3331	0.004676453	1.061480858 Hartree
47	RY*(2)C3	3332	0.002397666	0.575084408 Hartree
48	RY*(3)C3	3333	0.000774373	1.166919699 Hartree
49	RY*(4)C3	3334	0.000243292	1.086055944 Hartree
50	RY*(5)C3	3335	0.000198439	0.869239123 Hartree
51	RY*(6)C3	3336	0.000084024	2.136182025 Hartree
52	RY*(7)C3	3337	0.000037168	3.436052346 Hartree
53	RY*(8)C3	3338	0.000013759	2.072401181 Hartree
54	RY*(9)C3	3339	0.000008665	2.521520972 Hartree
55	RY*(10)C3	3340	-0.000000000	1.486547375 Hartree
56	RY*(1)C4	3341	0.005437526	0.913393860 Hartree
57	RY*(2)C4	3342	0.005035935	1.067205498 Hartree
58	RY*(3)C4	3343	0.000699350	1.696484332 Hartree
59	RY*(4)C4	3344	0.000372434	1.117144897 Hartree
60	RY*(5)C4	3345	0.000226747	0.794244492 Hartree
61	RY*(6)C4	3346	0.000148973	2.142010185 Hartree
62	RY*(7)C4	3347	0.000081138	2.162055588 Hartree
63	RY*(8)C4	3348	0.000054256	3.357063292 Hartree
64	RY*(9)C4	3349	0.000004979	2.546835029 Hartree
65	RY*(10)C4	3350	-0.000000000	1.006001585 Hartree
66	RY*(1)C5	3351	0.004676453	1.061480858 Hartree
67	RY*(2)C5	3352	0.002397666	0.575084408 Hartree
68	RY*(3)C5	3353	0.000774373	1.166919699 Hartree
69	RY*(4)C5	3354	0.000243292	1.086055944 Hartree
70	RY*(5)C5	3355	0.000198439	0.869239123 Hartree
71	RY*(6)C5	3356	0.000084024	2.136182025 Hartree
72	RY*(7)C5	3357	0.000037168	3.436052347 Hartree
73	RY*(8)C5	3358	0.000013759	2.072401181 Hartree
74	RY*(9)C5	3359	0.000008665	2.521520971 Hartree
75	RY*(10)C5	3360	-0.000000000	1.486547375 Hartree
76	RY*(1)C6	3361	0.005092639	1.059364105 Hartree
77	RY*(2)C6	3362	0.002855404	0.539954438 Hartree
78	RY*(3)C6	3363	0.000321376	1.546742148 Hartree
79	RY*(4)C6	3364	0.000260294	0.723507516 Hartree
80	RY*(5)C6	3365	0.000193567	0.923962291 Hartree
81	RY*(6)C6	3366	0.000086911	2.119578534 Hartree
82	RY*(7)C6	3367	0.000042382	3.123491444 Hartree
83	RY*(8)C6	3368	0.000011437	1.892086420 Hartree
84	RY*(9)C6	3369	-0.000000000	1.498264600 Hartree
85	RY*(10)C6	3370	0.000004658	2.977313236 Hartree
86	RY*(1)H7	3371	0.000563866	0.405610489 Hartree
87	RY*(1)H8	3372	0.000746589	0.397465964 Hartree
88	RY*(1)C9	3373	0.002818485	0.874718282 Hartree
89	RY*(2)C9	3374	0.000320979	0.423684975 Hartree
90	RY*(3)C9	3375	0.000208951	0.413093973 Hartree
91	RY*(4)C9	3376	0.000045637	1.049723967 Hartree
92	RY*(5)C9	3377	0.000014173	1.421361796 Hartree
93	RY*(6)C9	3378	0.000019899	1.963125997 Hartree
94	RY*(7)C9	3379	-0.000000000	1.526017882 Hartree
95	RY*(8)C9	3380	0.000002407	1.831979539 Hartree
96	RY*(9)C9	3381	0.000002756	1.645085875 Hartree
97	RY*(10)C9	3382	0.000001004	3.599022499 Hartree
98	RY*(1)H10	3383	0.000479029	0.398915443 Hartree
99	RY*(1)H11	3384	0.000479029	0.398915443 Hartree
100	RY*(1)H12	3385	0.000746589	0.397465964 Hartree
101	RY*(1)H13	3386	0.000563866	0.405610489 Hartree
102	RY*(1)H14	3387	0.000595564	0.398198040 Hartree
103	BD*(1)C1-C2		0.012619946	0.344288515 Hartree
104	BD*(1)C1-C6		0.012619946	0.344288515 Hartree
105	BD*(1)C1-H14		0.009282960	0.307645736 Hartree
106	BD*(1)C2-C3		0.012099285	0.344455494 Hartree
107	BD*(2)C2-C3		0.187279478	-0.162850385 Hartree
108	BD*(1)C2-H13		0.009289579	0.312873410 Hartree
109	BD*(1)C3-C4		0.019846299	0.332183450 Hartree
110	BD*(1)C3-H12		0.009461296	0.292018310 Hartree
111	BD*(1)C4-C5		0.019846299	0.332183450 Hartree
112	BD*(1)C4-C9		0.016573956	0.160232784 Hartree
113	BD*(2)C4-C9		0.044800355	-0.234126621 Hartree
114	BD*(1)C5-C6		0.012099285	0.344455494 Hartree
115	BD*(2)C5-C6		0.187279478	-0.162850385 Hartree
116	BD*(1)C5-H8		0.009461296	0.292018310 Hartree
117	BD*(1)C6-H7		0.009289579	0.312873410 Hartree
118	BD*(1)C9-H10		0.001719157	0.264103013 Hartree
119	BD*(1)C9-H11		0.001719157	0.264103013 Hartree

Quote