WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C7H7(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-270.678567717 Hartree
Dipole Moment	0.0003 Debye
Server	batch (342973)
CPU time	22.1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.087388
2	C	-0.087468
3	C	-0.087516
4	C	-0.087483
5	C	-0.087512
6	C	-0.087336
7	C	-0.087686
8	H	0.230320
9	H	0.230364
10	H	0.230361
11	H	0.230325
12	H	0.230292
13	H	0.230393
14	H	0.230332

Molecular Orbitals

Display Range		- / 119
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.42052 Hartree
2	-	2	-10.42032 Hartree
3	-	2	-10.42032 Hartree
4	-	2	-10.41988 Hartree
5	-	2	-10.41985 Hartree
6	-	2	-10.41950 Hartree
7	-	2	-10.41950 Hartree
8	-	2	-1.05849 Hartree
9	-	2	-0.98841 Hartree
10	-	2	-0.98835 Hartree
11	-	2	-0.86772 Hartree
12	-	2	-0.86770 Hartree
13	-	2	-0.73366 Hartree
14	-	2	-0.73365 Hartree
15	-	2	-0.72722 Hartree
16	-	2	-0.65302 Hartree
17	-	2	-0.65292 Hartree
18	-	2	-0.59688 Hartree
19	-	2	-0.59684 Hartree
20	-	2	-0.57341 Hartree
21	-	2	-0.55276 Hartree
22	-	2	-0.55271 Hartree
23	-	2	-0.49125 Hartree
24	-	2	-0.49121 Hartree
25	-	0	-0.28178 Hartree
26	-	0	-0.28170 Hartree
27	-	0	-0.10494 Hartree
28	-	0	-0.08384 Hartree
29	-	0	-0.08383 Hartree
30	-	0	-0.05366 Hartree
31	-	0	-0.05366 Hartree
32	-	0	0.01231 Hartree
33	-	0	0.01235 Hartree
34	-	0	0.02844 Hartree
35	-	0	0.02846 Hartree
36	-	0	0.05819 Hartree
37	-	0	0.05846 Hartree
38	-	0	0.17867 Hartree
39	-	0	0.17870 Hartree
40	-	0	0.18788 Hartree
41	-	0	0.18794 Hartree
42	-	0	0.24895 Hartree
43	-	0	0.30296 Hartree
44	-	0	0.36193 Hartree
45	-	0	0.36196 Hartree
46	-	0	0.38788 Hartree
47	-	0	0.38793 Hartree
48	-	0	0.40614 Hartree
49	-	0	0.40632 Hartree
50	-	0	0.42016 Hartree
51	-	0	0.43132 Hartree
52	-	0	0.43141 Hartree
53	-	0	0.43409 Hartree
54	-	0	0.45515 Hartree
55	-	0	0.45518 Hartree
56	-	0	0.53388 Hartree
57	-	0	0.53389 Hartree
58	-	0	0.65718 Hartree
59	-	0	0.65719 Hartree
60	-	0	0.66920 Hartree
61	-	0	0.66921 Hartree
62	-	0	0.69387 Hartree
63	-	0	0.69395 Hartree
64	-	0	0.70131 Hartree
65	-	0	0.77525 Hartree
66	-	0	0.77533 Hartree
67	-	0	0.82037 Hartree
68	-	0	0.83668 Hartree
69	-	0	0.83684 Hartree
70	-	0	0.84202 Hartree
71	-	0	0.84205 Hartree
72	-	0	1.00176 Hartree
73	-	0	1.00179 Hartree
74	-	0	1.08761 Hartree
75	-	0	1.08762 Hartree
76	-	0	1.19285 Hartree
77	-	0	1.19544 Hartree
78	-	0	1.19561 Hartree
79	-	0	1.27068 Hartree
80	-	0	1.27082 Hartree
81	-	0	1.33925 Hartree
82	-	0	1.33929 Hartree
83	-	0	1.46726 Hartree
84	-	0	1.46743 Hartree
85	-	0	1.54534 Hartree
86	-	0	1.55674 Hartree
87	-	0	1.55674 Hartree
88	-	0	1.67740 Hartree
89	-	0	1.72790 Hartree
90	-	0	1.72790 Hartree
91	-	0	1.83882 Hartree
92	-	0	1.83926 Hartree
93	-	0	1.86799 Hartree
94	-	0	1.86833 Hartree
95	-	0	1.89344 Hartree
96	-	0	1.89368 Hartree
97	-	0	1.98997 Hartree
98	-	0	1.99000 Hartree
99	-	0	2.18257 Hartree
100	-	0	2.18283 Hartree
101	-	0	2.21477 Hartree
102	-	0	2.21536 Hartree
103	-	0	2.35750 Hartree
104	-	0	2.35754 Hartree
105	-	0	2.40329 Hartree
106	-	0	2.40333 Hartree
107	-	0	2.50861 Hartree
108	-	0	2.54384 Hartree
109	-	0	2.54391 Hartree
110	-	0	2.82464 Hartree
111	-	0	3.03778 Hartree
112	-	0	3.03792 Hartree
113	-	0	3.81814 Hartree
114	-	0	3.89620 Hartree
115	-	0	3.89625 Hartree
116	-	0	4.03661 Hartree
117	-	0	4.03675 Hartree
118	-	0	4.39698 Hartree
119	-	0	4.39700 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.14095
2	C	-0.14100
3	C	-0.14080
4	C	-0.14119
5	C	-0.14072
6	C	-0.14112
7	C	-0.14093
8	H	0.28380
9	H	0.28384
10	H	0.28381
11	H	0.28382
12	H	0.28378
13	H	0.28384
14	H	0.28381

Natural Atomic Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999125433	-10.276018024 Hartree
2	C1 Val(2S)	0.987967185	-0.400076695 Hartree
3	C1 Ryd(3S)	0.000801328	1.003971977 Hartree
4	C1 Ryd(4S)	0.000036366	3.752655545 Hartree
5	C1 Val(2p)	1.160352355	-0.259809971 Hartree
6	C1 Ryd(3p)	0.005446983	0.767638194 Hartree
7	C1 Val(2p)	1.123181838	-0.252200544 Hartree
8	C1 Ryd(3p)	0.004847109	0.687677682 Hartree
9	C1 Val(2p)	0.856315717	-0.311004746 Hartree
10	C1 Ryd(3p)	0.000147049	0.428780414 Hartree
11	C1 Ryd(3d)	0.000901591	2.214336656 Hartree
12	C1 Ryd(3d)	0.000331467	1.626507175 Hartree
13	C1 Ryd(3d)	0.000342891	1.668584310 Hartree
14	C1 Ryd(3d)	0.000710748	2.147020404 Hartree
15	C1 Ryd(3d)	0.000442581	2.026331284 Hartree
16	C2 Cor(1S)	1.999125109	-10.276000443 Hartree
17	C2 Val(2S)	0.988003526	-0.400066357 Hartree
18	C2 Ryd(3S)	0.000800665	1.004050999 Hartree
19	C2 Ryd(4S)	0.000036367	3.752511581 Hartree
20	C2 Val(2p)	1.217717468	-0.271443199 Hartree
21	C2 Ryd(3p)	0.006362966	0.891313357 Hartree
22	C2 Val(2p)	1.065785428	-0.240575272 Hartree
23	C2 Ryd(3p)	0.003932714	0.563660982 Hartree
24	C2 Val(2p)	0.856355088	-0.311006042 Hartree
25	C2 Ryd(3p)	0.000147227	0.428742693 Hartree
26	C2 Ryd(3d)	0.000740745	2.157579794 Hartree
27	C2 Ryd(3d)	0.000316338	1.562608083 Hartree
28	C2 Ryd(3d)	0.000358264	1.732543768 Hartree
29	C2 Ryd(3d)	0.000871786	2.203699067 Hartree
30	C2 Ryd(3d)	0.000442487	2.026481604 Hartree
31	C3 Cor(1S)	1.999125788	-10.276059752 Hartree
32	C3 Val(2S)	0.987996187	-0.400132230 Hartree
33	C3 Ryd(3S)	0.000801152	1.003714059 Hartree
34	C3 Ryd(4S)	0.000036387	3.752918218 Hartree
35	C3 Val(2p)	1.089206706	-0.245293410 Hartree
36	C3 Ryd(3p)	0.004301872	0.614685912 Hartree
37	C3 Val(2p)	1.194283260	-0.266715324 Hartree
38	C3 Ryd(3p)	0.005992192	0.840781682 Hartree
39	C3 Val(2p)	0.856178223	-0.311012434 Hartree
40	C3 Ryd(3p)	0.000146863	0.428784702 Hartree
41	C3 Ryd(3d)	0.000830419	2.189007828 Hartree
42	C3 Ryd(3d)	0.000352075	1.706446769 Hartree
43	C3 Ryd(3d)	0.000322069	1.588532654 Hartree
44	C3 Ryd(3d)	0.000782096	2.172267721 Hartree
45	C3 Ryd(3d)	0.000442709	2.026143568 Hartree
46	C4 Cor(1S)	1.999125320	-10.275986166 Hartree
47	C4 Val(2S)	0.987939669	-0.400050296 Hartree
48	C4 Ryd(3S)	0.000802035	1.003885752 Hartree
49	C4 Ryd(4S)	0.000036384	3.752725691 Hartree
50	C4 Val(2p)	1.089174729	-0.245314509 Hartree
51	C4 Ryd(3p)	0.004304822	0.614096221 Hartree
52	C4 Val(2p)	1.194415851	-0.266701569 Hartree
53	C4 Ryd(3p)	0.005989790	0.841242983 Hartree
54	C4 Val(2p)	0.856522481	-0.311003881 Hartree
55	C4 Ryd(3p)	0.000147149	0.428787305 Hartree
56	C4 Ryd(3d)	0.000829046	2.188972673 Hartree
57	C4 Ryd(3d)	0.000351646	1.706456101 Hartree
58	C4 Ryd(3d)	0.000322404	1.588683257 Hartree
59	C4 Ryd(3d)	0.000783185	2.172500125 Hartree
60	C4 Ryd(3d)	0.000442588	2.026375576 Hartree
61	C5 Cor(1S)	1.999125454	-10.276050861 Hartree
62	C5 Val(2S)	0.988006120	-0.400104892 Hartree
63	C5 Ryd(3S)	0.000800371	1.004110405 Hartree
64	C5 Ryd(4S)	0.000036362	3.752499499 Hartree
65	C5 Val(2p)	1.217719938	-0.271461574 Hartree
66	C5 Ryd(3p)	0.006367032	0.891288674 Hartree
67	C5 Val(2p)	1.065743914	-0.240545624 Hartree
68	C5 Ryd(3p)	0.003928375	0.563921975 Hartree
69	C5 Val(2p)	0.856115124	-0.311012167 Hartree
70	C5 Ryd(3p)	0.000146981	0.428746721 Hartree
71	C5 Ryd(3d)	0.000740871	2.157475613 Hartree
72	C5 Ryd(3d)	0.000316196	1.562528578 Hartree
73	C5 Ryd(3d)	0.000358521	1.732524319 Hartree
74	C5 Ryd(3d)	0.000871707	2.203765517 Hartree
75	C5 Ryd(3d)	0.000442608	2.026306432 Hartree
76	C6 Cor(1S)	1.999125067	-10.275971600 Hartree
77	C6 Val(2S)	0.987930807	-0.400017285 Hartree
78	C6 Ryd(3S)	0.000801667	1.004201666 Hartree
79	C6 Ryd(4S)	0.000036361	3.752404695 Hartree
80	C6 Val(2p)	1.160603799	-0.259810717 Hartree
81	C6 Ryd(3p)	0.005447789	0.768287708 Hartree
82	C6 Val(2p)	1.122981866	-0.252199694 Hartree
83	C6 Ryd(3p)	0.004847194	0.686907431 Hartree
84	C6 Val(2p)	0.856466079	-0.310998596 Hartree
85	C6 Ryd(3p)	0.000147200	0.428771121 Hartree
86	C6 Ryd(3d)	0.000900740	2.214241196 Hartree
87	C6 Ryd(3d)	0.000332273	1.626704847 Hartree
88	C6 Ryd(3d)	0.000342258	1.668503675 Hartree
89	C6 Ryd(3d)	0.000711433	2.147241696 Hartree
90	C6 Ryd(3d)	0.000442481	2.026504303 Hartree
91	C7 Cor(1S)	1.999125695	-10.276040623 Hartree
92	C7 Val(2S)	0.987948517	-0.400094718 Hartree
93	C7 Ryd(3S)	0.000801303	1.004059957 Hartree
94	C7 Ryd(4S)	0.000036379	3.752610810 Hartree
95	C7 Val(2p)	1.057442347	-0.238831681 Hartree
96	C7 Ryd(3p)	0.003791423	0.546112848 Hartree
97	C7 Val(2p)	1.226111563	-0.273182738 Hartree
98	C7 Ryd(3p)	0.006502670	0.909398671 Hartree
99	C7 Val(2p)	0.856297290	-0.311011061 Hartree
100	C7 Ryd(3p)	0.000146973	0.428795462 Hartree
101	C7 Ryd(3d)	0.000700374	2.143201746 Hartree
102	C7 Ryd(3d)	0.000360879	1.741975330 Hartree
103	C7 Ryd(3d)	0.000313273	1.553060309 Hartree
104	C7 Ryd(3d)	0.000912069	2.218214641 Hartree
105	C7 Ryd(3d)	0.000442742	2.026199508 Hartree
106	H8 Val(1S)	0.715381252	-0.073085467 Hartree
107	H8 Ryd(2S)	0.000816462	0.410835710 Hartree
108	H9 Val(1S)	0.715343099	-0.073021892 Hartree
109	H9 Ryd(2S)	0.000815654	0.410685593 Hartree
110	H10 Val(1S)	0.715373331	-0.073070192 Hartree
111	H10 Ryd(2S)	0.000815147	0.410693504 Hartree
112	H11 Val(1S)	0.715364477	-0.073038494 Hartree
113	H11 Ryd(2S)	0.000816194	0.410759899 Hartree
114	H12 Val(1S)	0.715406700	-0.073090606 Hartree
115	H12 Ryd(2S)	0.000816141	0.410807173 Hartree
116	H13 Val(1S)	0.715346282	-0.073020667 Hartree
117	H13 Ryd(2S)	0.000814860	0.410613555 Hartree
118	H14 Val(1S)	0.715372513	-0.073053264 Hartree
119	H14 Ryd(2S)	0.000815886	0.410740612 Hartree

Natural Hybrid Orbitals

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(35.55%)p1.81(64.40%)d0.00(0.04%)	1.001521158	-0.274349652 Hartree
2	BD(1)C2(C1) 2s(35.54%)p1.81(64.41%)d0.00(0.04%)	1.001467148	-0.274294687 Hartree
3	BD(1)C1(C7) 1s(35.53%)p1.81(64.43%)d0.00(0.04%)	1.001460533	-0.274465302 Hartree
4	BD(1)C7(C1) 7s(35.54%)p1.81(64.42%)d0.00(0.04%)	1.001512597	-0.274519502 Hartree
5	BD(1)C1(H14) 1s(28.92%)p2.46(71.02%)d0.00(0.05%)	1.272485263	-0.344918967 Hartree
6	BD(1)H14(C1) 14s(100.00%)	0.715370356	-0.072102288 Hartree
7	BD(1)C2(C3) 2s(35.52%)p1.81(64.43%)d0.00(0.04%)	1.001485363	-0.274454370 Hartree
8	BD(1)C3(C2) 3s(35.53%)p1.81(64.42%)d0.00(0.04%)	1.001494186	-0.274496289 Hartree
9	BD(1)C2(H13) 2s(28.94%)p2.45(71.01%)d0.00(0.05%)	1.272522535	-0.344976514 Hartree
10	BD(1)H13(C2) 13s(100.00%)	0.715344126	-0.072069866 Hartree
11	BD(1)C3(C4) 3s(35.56%)p1.81(64.40%)d0.00(0.04%)	1.001506524	-0.274408393 Hartree
12	BD(1)C4(C3) 4s(35.54%)p1.81(64.42%)d0.00(0.04%)	1.001478722	-0.274366260 Hartree
13	BD(1)C3(H12) 3s(28.92%)p2.46(71.03%)d0.00(0.05%)	1.272448637	-0.344888548 Hartree
14	BD(1)H12(C3) 12s(100.00%)	0.715404545	-0.072140184 Hartree
15	BD(1)C4(C5) 4s(35.54%)p1.81(64.41%)d0.00(0.04%)	1.001533690	-0.274445150 Hartree
16	BD(1)C5(C4) 5s(35.53%)p1.81(64.42%)d0.00(0.04%)	1.001446524	-0.274376916 Hartree
17	BD(1)C4(H11) 4s(28.92%)p2.46(71.02%)d0.00(0.05%)	1.272483039	-0.344898632 Hartree
18	BD(1)H11(C4) 11s(100.00%)	0.715362319	-0.072087430 Hartree
19	BD(1)C5(C6) 5s(35.54%)p1.81(64.41%)d0.00(0.04%)	1.001496845	-0.274430048 Hartree
20	BD(1)C6(C5) 6s(35.53%)p1.81(64.43%)d0.00(0.04%)	1.001479512	-0.274399886 Hartree
21	BD(1)C5(H10) 5s(28.93%)p2.45(71.02%)d0.00(0.05%)	1.272492801	-0.344952890 Hartree
22	BD(1)H10(C5) 10s(100.00%)	0.715371176	-0.072119708 Hartree
23	BD(1)C6(C7) 6s(35.55%)p1.81(64.41%)d0.00(0.04%)	1.001491429	-0.274327939 Hartree
24	BD(1)C7(C6) 7s(35.56%)p1.81(64.40%)d0.00(0.04%)	1.001489539	-0.274358614 Hartree
25	BD(1)C6(H9) 6s(28.93%)p2.45(71.01%)d0.00(0.05%)	1.272512951	-0.344940209 Hartree
26	BD(1)H9(C6) 9s(100.00%)	0.715340941	-0.072070590 Hartree
27	BD(1)C7(H8) 7s(28.91%)p2.46(71.03%)d0.00(0.05%)	1.272463749	-0.344883864 Hartree
28	BD(1)H8(C7) 8s(100.00%)	0.715379094	-0.072134293 Hartree
29	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999127744	-10.276462265 Hartree
30	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999127428	-10.276444992 Hartree
31	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999128093	-10.276503647 Hartree
32	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999127631	-10.276430810 Hartree
33	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999127766	-10.276494819 Hartree
34	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999127384	-10.276416241 Hartree
35	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999128000	-10.276484753 Hartree
36	LP*(1)C1 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.856635645	-0.310783016 Hartree
37	LP(1)C2 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.856675787	-0.310786398 Hartree
38	LP*(1)C3 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.856497632	-0.310791237 Hartree
39	LP(1)C4 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.856842455	-0.310784245 Hartree
40	LP*(1)C5 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.856435220	-0.310790428 Hartree
41	LP(1)C6 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.856786498	-0.310777306 Hartree
42	LP*(1)C7 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.856616597	-0.310788129 Hartree
43	RY*(1)C1 s(0.01%)p99.99(94.98%)d99.99(5.01%)	0.006025516	1.012120467 Hartree
44	RY*(2)C1 s(0.00%)p1.00(98.69%)d0.01(1.31%)	0.002714400	0.564359369 Hartree
45	RY*(3)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000360634	1.741926538 Hartree
46	RY*(4)C1 s(97.84%)p0.00(0.20%)d0.02(1.96%)	0.000214334	0.860487550 Hartree
47	RY*(5)C1 s(0.03%)p43.09(1.36%)d99.99(98.61%)	0.000175876	2.112777307 Hartree
48	RY*(6)C1 s(0.00%)p1.00(89.12%)d0.12(10.88%)	0.000140845	0.523200330 Hartree
49	RY*(7)C1 s(38.13%)p0.04(1.64%)d1.58(60.23%)	0.000066677	3.061285021 Hartree
50	RY*(8)C1 s(63.62%)p0.02(1.22%)d0.55(35.16%)	0.000013464	3.096235290 Hartree
51	RY*(9)C1 s(0.00%)p1.00(10.91%)d8.16(89.09%)	0.000000000	1.458523299 Hartree
52	RY*(10)C1 s(0.36%)p5.65(2.06%)d99.99(97.58%)	0.000008552	1.874457688 Hartree
53	RY*(1)C2 s(0.02%)p99.99(94.97%)d99.99(5.01%)	0.006022412	1.012165172 Hartree
54	RY*(2)C2 s(0.00%)p1.00(98.69%)d0.01(1.31%)	0.002715675	0.564000412 Hartree
55	RY*(3)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000360348	1.741862091 Hartree
56	RY*(4)C2 s(97.85%)p0.00(0.20%)d0.02(1.94%)	0.000214183	0.860663611 Hartree
57	RY*(5)C2 s(0.03%)p50.87(1.36%)d99.99(98.62%)	0.000175781	2.113070061 Hartree
58	RY*(6)C2 s(0.00%)p1.00(89.13%)d0.12(10.87%)	0.000140782	0.523063910 Hartree
59	RY*(7)C2 s(38.14%)p0.04(1.64%)d1.58(60.22%)	0.000066693	3.061048154 Hartree
60	RY*(8)C2 s(59.45%)p0.03(2.01%)d0.65(38.54%)	0.000013195	2.988489390 Hartree
61	RY*(9)C2 s(0.00%)p1.00(10.90%)d8.17(89.10%)	0.000000000	1.458748899 Hartree
62	RY*(10)C2 s(4.50%)p0.28(1.27%)d20.92(94.22%)	0.000008849	1.981945875 Hartree
63	RY*(1)C3 s(0.01%)p99.99(94.98%)d99.99(5.00%)	0.006028880	1.011971674 Hartree
64	RY*(2)C3 s(0.00%)p1.00(98.69%)d0.01(1.31%)	0.002713283	0.564613196 Hartree
65	RY*(3)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000360904	1.741918505 Hartree
66	RY*(4)C3 s(97.85%)p0.00(0.20%)d0.02(1.95%)	0.000214425	0.859460829 Hartree
67	RY*(5)C3 s(0.00%)p1.00(1.36%)d72.52(98.64%)	0.000176063	2.112975955 Hartree
68	RY*(6)C3 s(0.00%)p1.00(89.10%)d0.12(10.90%)	0.000140693	0.523428816 Hartree
69	RY*(7)C3 s(38.12%)p0.04(1.63%)d1.58(60.25%)	0.000066687	3.061217177 Hartree
70	RY*(8)C3 s(63.65%)p0.02(1.22%)d0.55(35.13%)	0.000013451	3.097023307 Hartree
71	RY*(9)C3 s(0.00%)p1.00(10.93%)d8.15(89.07%)	0.000000000	1.458195607 Hartree
72	RY*(10)C3 s(0.36%)p5.66(2.06%)d99.99(97.58%)	0.000008539	1.874353011 Hartree
73	RY*(1)C4 s(0.02%)p99.99(94.98%)d99.99(5.00%)	0.006026278	1.012078755 Hartree
74	RY*(2)C4 s(0.00%)p1.00(98.69%)d0.01(1.31%)	0.002714890	0.564401633 Hartree
75	RY*(3)C4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000360397	1.741970652 Hartree
76	RY*(4)C4 s(97.87%)p0.00(0.20%)d0.02(1.93%)	0.000214468	0.860253945 Hartree
77	RY*(5)C4 s(0.00%)p1.00(1.36%)d72.50(98.64%)	0.000175991	2.113149569 Hartree
78	RY*(6)C4 s(0.00%)p1.00(89.12%)d0.12(10.88%)	0.000140830	0.523202981 Hartree
79	RY*(7)C4 s(38.17%)p0.04(1.63%)d1.58(60.20%)	0.000066694	3.062142942 Hartree
80	RY*(8)C4 s(63.57%)p0.02(1.22%)d0.55(35.20%)	0.000013459	3.095390109 Hartree
81	RY*(9)C4 s(0.00%)p1.00(10.91%)d8.16(89.09%)	0.000000000	1.458533394 Hartree
82	RY*(10)C4 s(0.37%)p5.60(2.05%)d99.99(97.58%)	0.000008556	1.874470381 Hartree
83	RY*(1)C5 s(0.01%)p99.99(94.98%)d99.99(5.01%)	0.006025989	1.012103934 Hartree
84	RY*(2)C5 s(0.00%)p1.00(98.69%)d0.01(1.31%)	0.002714086	0.564274521 Hartree
85	RY*(3)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000360858	1.741874687 Hartree
86	RY*(4)C5 s(97.87%)p0.00(0.20%)d0.02(1.93%)	0.000214172	0.859915708 Hartree
87	RY*(5)C5 s(0.00%)p1.00(1.36%)d72.59(98.64%)	0.000175861	2.113207764 Hartree
88	RY*(6)C5 s(0.00%)p1.00(89.11%)d0.12(10.89%)	0.000140744	0.523257447 Hartree
89	RY*(7)C5 s(38.10%)p0.04(1.64%)d1.58(60.27%)	0.000066688	3.060447583 Hartree
90	RY*(8)C5 s(59.50%)p0.03(2.01%)d0.65(38.49%)	0.000013192	2.989517524 Hartree
91	RY*(9)C5 s(0.00%)p1.00(10.92%)d8.16(89.08%)	0.000000000	1.458445744 Hartree
92	RY*(10)C5 s(4.52%)p0.28(1.28%)d20.86(94.21%)	0.000008826	1.981992802 Hartree
93	RY*(1)C6 s(0.02%)p99.99(94.98%)d99.99(5.01%)	0.006023679	1.012228157 Hartree
94	RY*(2)C6 s(0.00%)p1.00(98.69%)d0.01(1.31%)	0.002715472	0.564155085 Hartree
95	RY*(3)C6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000360400	1.741953391 Hartree
96	RY*(4)C6 s(97.89%)p0.00(0.20%)d0.02(1.91%)	0.000214265	0.860665153 Hartree
97	RY*(5)C6 s(0.00%)p1.00(1.36%)d72.57(98.64%)	0.000175793	2.113334883 Hartree
98	RY*(6)C6 s(0.00%)p1.00(89.14%)d0.12(10.86%)	0.000140913	0.523046533 Hartree
99	RY*(7)C6 s(38.15%)p0.04(1.64%)d1.58(60.21%)	0.000066679	3.061632577 Hartree
100	RY*(8)C6 s(63.57%)p0.02(1.22%)d0.55(35.20%)	0.000013476	3.095263171 Hartree
101	RY*(9)C6 s(0.00%)p1.00(10.90%)d8.18(89.10%)	0.000000000	1.458758428 Hartree
102	RY*(10)C6 s(0.37%)p5.63(2.06%)d99.99(97.58%)	0.000008563	1.874594647 Hartree
103	RY*(1)C7 s(0.01%)p99.99(94.99%)d99.99(5.00%)	0.006028770	1.011966170 Hartree
104	RY*(2)C7 s(0.00%)p1.00(98.69%)d0.01(1.31%)	0.002713151	0.564659489 Hartree
105	RY*(3)C7 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000360878	1.741975202 Hartree
106	RY*(4)C7 s(97.83%)p0.00(0.20%)d0.02(1.96%)	0.000214482	0.860097911 Hartree
107	RY*(5)C7 s(0.02%)p59.60(1.36%)d99.99(98.62%)	0.000176103	2.112690037 Hartree
108	RY*(6)C7 s(0.00%)p1.00(89.11%)d0.12(10.89%)	0.000140941	0.523297147 Hartree
109	RY*(7)C7 s(38.11%)p0.04(1.63%)d1.58(60.26%)	0.000066706	3.061338403 Hartree
110	RY*(8)C7 s(53.18%)p0.05(2.49%)d0.83(44.34%)	0.000012697	2.852481747 Hartree
111	RY*(9)C7 s(0.00%)p1.00(10.92%)d8.16(89.08%)	0.000000000	1.458335820 Hartree
112	RY*(10)C7 s(10.83%)p0.07(0.79%)d8.16(88.38%)	0.000009287	2.118661400 Hartree
113	RY*(1)H8 s(100.00%)	0.000818620	0.409884536 Hartree
114	RY*(1)H9 s(100.00%)	0.000817812	0.409734290 Hartree
115	RY*(1)H10 s(100.00%)	0.000817302	0.409743020 Hartree
116	RY*(1)H11 s(100.00%)	0.000818352	0.409808835 Hartree
117	RY*(1)H12 s(100.00%)	0.000818295	0.409856750 Hartree
118	RY*(1)H13 s(100.00%)	0.000817016	0.409662754 Hartree
119	RY*(1)H14 s(100.00%)	0.000818043	0.409789636 Hartree

Natural Bond Orbitals

Display Range		- / 119
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.984939386	-0.914478672 Hartree
2	BD(1)C1-C7	3, 4	1.984920944	-0.914120318 Hartree
3	BD(1)C1-H14	5, 6	1.977928191	-0.711168412 Hartree
4	BD(1)C2-C3	7, 8	1.984924558	-0.914118962 Hartree
5	BD(1)C2-H13	9, 10	1.977939054	-0.711250706 Hartree
6	BD(1)C3-C4	11, 12	1.984937820	-0.914370304 Hartree
7	BD(1)C3-H12	13, 14	1.977933240	-0.711126489 Hartree
8	BD(1)C4-C5	15, 16	1.984929122	-0.914287043 Hartree
9	BD(1)C4-H11	17, 18	1.977916461	-0.711151001 Hartree
10	BD(1)C5-C6	19, 20	1.984923281	-0.914253585 Hartree
11	BD(1)C5-H10	21, 22	1.977941136	-0.711198727 Hartree
12	BD(1)C6-C7	23, 24	1.984934522	-0.914466620 Hartree
13	BD(1)C6-H9	25, 26	1.977920032	-0.711199329 Hartree
14	BD(1)C7-H8	27, 28	1.977919282	-0.711105060 Hartree
15	CR(1)C1	29	1.999127744	-10.276462265 Hartree
16	CR(1)C2	30	1.999127428	-10.276444992 Hartree
17	CR(1)C3	31	1.999128093	-10.276503647 Hartree
18	CR(1)C4	32	1.999127631	-10.276430810 Hartree
19	CR(1)C5	33	1.999127766	-10.276494819 Hartree
20	CR(1)C6	34	1.999127384	-10.276416241 Hartree
21	CR(1)C7	35	1.999128000	-10.276484753 Hartree
22	LP*(1)C1	36	0.856635645	-0.310783016 Hartree
23	LP(1)C2	37	0.856675787	-0.310786398 Hartree
24	LP*(1)C3	38	0.856497632	-0.310791237 Hartree
25	LP(1)C4	39	0.856842455	-0.310784245 Hartree
26	LP*(1)C5	40	0.856435220	-0.310790428 Hartree
27	LP(1)C6	41	0.856786498	-0.310777306 Hartree
28	LP*(1)C7	42	0.856616597	-0.310788129 Hartree
29	RY*(1)C1	43	0.006025516	1.012120467 Hartree
30	RY*(2)C1	44	0.002714400	0.564359369 Hartree
31	RY*(3)C1	45	0.000360634	1.741926538 Hartree
32	RY*(4)C1	46	0.000214334	0.860487550 Hartree
33	RY*(5)C1	47	0.000175876	2.112777307 Hartree
34	RY*(6)C1	48	0.000140845	0.523200330 Hartree
35	RY*(7)C1	49	0.000066677	3.061285021 Hartree
36	RY*(8)C1	50	0.000013464	3.096235290 Hartree
37	RY*(9)C1	51	0.000000000	1.458523299 Hartree
38	RY*(10)C1	52	0.000008552	1.874457688 Hartree
39	RY*(1)C2	53	0.006022412	1.012165172 Hartree
40	RY*(2)C2	54	0.002715675	0.564000412 Hartree
41	RY*(3)C2	55	0.000360348	1.741862091 Hartree
42	RY*(4)C2	56	0.000214183	0.860663611 Hartree
43	RY*(5)C2	57	0.000175781	2.113070061 Hartree
44	RY*(6)C2	58	0.000140782	0.523063910 Hartree
45	RY*(7)C2	59	0.000066693	3.061048154 Hartree
46	RY*(8)C2	60	0.000013195	2.988489390 Hartree
47	RY*(9)C2	61	0.000000000	1.458748899 Hartree
48	RY*(10)C2	62	0.000008849	1.981945875 Hartree
49	RY*(1)C3	63	0.006028880	1.011971674 Hartree
50	RY*(2)C3	64	0.002713283	0.564613196 Hartree
51	RY*(3)C3	65	0.000360904	1.741918505 Hartree
52	RY*(4)C3	66	0.000214425	0.859460829 Hartree
53	RY*(5)C3	67	0.000176063	2.112975955 Hartree
54	RY*(6)C3	68	0.000140693	0.523428816 Hartree
55	RY*(7)C3	69	0.000066687	3.061217177 Hartree
56	RY*(8)C3	70	0.000013451	3.097023307 Hartree
57	RY*(9)C3	71	0.000000000	1.458195607 Hartree
58	RY*(10)C3	72	0.000008539	1.874353011 Hartree
59	RY*(1)C4	73	0.006026278	1.012078755 Hartree
60	RY*(2)C4	74	0.002714890	0.564401633 Hartree
61	RY*(3)C4	75	0.000360397	1.741970652 Hartree
62	RY*(4)C4	76	0.000214468	0.860253945 Hartree
63	RY*(5)C4	77	0.000175991	2.113149569 Hartree
64	RY*(6)C4	78	0.000140830	0.523202981 Hartree
65	RY*(7)C4	79	0.000066694	3.062142942 Hartree
66	RY*(8)C4	80	0.000013459	3.095390109 Hartree
67	RY*(9)C4	81	0.000000000	1.458533394 Hartree
68	RY*(10)C4	82	0.000008556	1.874470381 Hartree
69	RY*(1)C5	83	0.006025989	1.012103934 Hartree
70	RY*(2)C5	84	0.002714086	0.564274521 Hartree
71	RY*(3)C5	85	0.000360858	1.741874687 Hartree
72	RY*(4)C5	86	0.000214172	0.859915708 Hartree
73	RY*(5)C5	87	0.000175861	2.113207764 Hartree
74	RY*(6)C5	88	0.000140744	0.523257447 Hartree
75	RY*(7)C5	89	0.000066688	3.060447583 Hartree
76	RY*(8)C5	90	0.000013192	2.989517524 Hartree
77	RY*(9)C5	91	0.000000000	1.458445744 Hartree
78	RY*(10)C5	92	0.000008826	1.981992802 Hartree
79	RY*(1)C6	93	0.006023679	1.012228157 Hartree
80	RY*(2)C6	94	0.002715472	0.564155085 Hartree
81	RY*(3)C6	95	0.000360400	1.741953391 Hartree
82	RY*(4)C6	96	0.000214265	0.860665153 Hartree
83	RY*(5)C6	97	0.000175793	2.113334883 Hartree
84	RY*(6)C6	98	0.000140913	0.523046533 Hartree
85	RY*(7)C6	99	0.000066679	3.061632577 Hartree
86	RY*(8)C6	100	0.000013476	3.095263171 Hartree
87	RY*(9)C6	101	0.000000000	1.458758428 Hartree
88	RY*(10)C6	102	0.000008563	1.874594647 Hartree
89	RY*(1)C7	103	0.006028770	1.011966170 Hartree
90	RY*(2)C7	104	0.002713151	0.564659489 Hartree
91	RY*(3)C7	105	0.000360878	1.741975202 Hartree
92	RY*(4)C7	106	0.000214482	0.860097911 Hartree
93	RY*(5)C7	107	0.000176103	2.112690037 Hartree
94	RY*(6)C7	108	0.000140941	0.523297147 Hartree
95	RY*(7)C7	109	0.000066706	3.061338403 Hartree
96	RY*(8)C7	110	0.000012697	2.852481747 Hartree
97	RY*(9)C7	111	0.000000000	1.458335820 Hartree
98	RY*(10)C7	112	0.000009287	2.118661400 Hartree
99	RY*(1)H8	113	0.000818620	0.409884536 Hartree
100	RY*(1)H9	114	0.000817812	0.409734290 Hartree
101	RY*(1)H10	115	0.000817302	0.409743020 Hartree
102	RY*(1)H11	116	0.000818352	0.409808835 Hartree
103	RY*(1)H12	117	0.000818295	0.409856750 Hartree
104	RY*(1)H13	118	0.000817016	0.409662754 Hartree
105	RY*(1)H14	119	0.000818043	0.409789636 Hartree
106	BD*(1)C1-C2		0.018048919	0.365834334 Hartree
107	BD*(1)C1-C7		0.018052185	0.365135514 Hartree
108	BD*(1)C1-H14		0.009927428	0.294147157 Hartree
109	BD*(1)C2-C3		0.018054991	0.365168303 Hartree
110	BD*(1)C2-H13		0.009927607	0.294204326 Hartree
111	BD*(1)C3-C4		0.018047425	0.365595652 Hartree
112	BD*(1)C3-H12		0.009919943	0.294097757 Hartree
113	BD*(1)C4-C5		0.018051091	0.365464977 Hartree
114	BD*(1)C4-H11		0.009928898	0.294164939 Hartree
115	BD*(1)C5-C6		0.018053075	0.365423652 Hartree
116	BD*(1)C5-H10		0.009922842	0.294126130 Hartree
117	BD*(1)C6-C7		0.018046446	0.365780067 Hartree
118	BD*(1)C6-H9		0.009933860	0.294188530 Hartree
119	BD*(1)C7-H8		0.009923561	0.294086903 Hartree

Quote