WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C7H10
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-272.720169434 Hartree
Dipole Moment	0.3652 Debye
Server	default (2770085)
CPU time	47.9 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 125
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18808 Hartree
2	-	2	-10.18646 Hartree
3	-	2	-10.17945 Hartree
4	-	2	-10.17941 Hartree
5	-	2	-10.17247 Hartree
6	-	2	-10.17113 Hartree
7	-	2	-10.16606 Hartree
8	-	2	-0.84476 Hartree
9	-	2	-0.76400 Hartree
10	-	2	-0.73369 Hartree
11	-	2	-0.67659 Hartree
12	-	2	-0.60404 Hartree
13	-	2	-0.58441 Hartree
14	-	2	-0.48848 Hartree
15	-	2	-0.45307 Hartree
16	-	2	-0.44704 Hartree
17	-	2	-0.43917 Hartree
18	-	2	-0.40517 Hartree
19	-	2	-0.39226 Hartree
20	-	2	-0.38152 Hartree
21	-	2	-0.36982 Hartree
22	-	2	-0.35969 Hartree
23	-	2	-0.31771 Hartree
24	-	2	-0.31632 Hartree
25	-	2	-0.30106 Hartree
26	-	2	-0.18946 Hartree
27	-	0	-0.01939 Hartree
28	-	0	0.08821 Hartree
29	-	0	0.10855 Hartree
30	-	0	0.11710 Hartree
31	-	0	0.12801 Hartree
32	-	0	0.13324 Hartree
33	-	0	0.14547 Hartree
34	-	0	0.16684 Hartree
35	-	0	0.17930 Hartree
36	-	0	0.19324 Hartree
37	-	0	0.19965 Hartree
38	-	0	0.22550 Hartree
39	-	0	0.23027 Hartree
40	-	0	0.24862 Hartree
41	-	0	0.28631 Hartree
42	-	0	0.30993 Hartree
43	-	0	0.38375 Hartree
44	-	0	0.44571 Hartree
45	-	0	0.48832 Hartree
46	-	0	0.51929 Hartree
47	-	0	0.52980 Hartree
48	-	0	0.55783 Hartree
49	-	0	0.56360 Hartree
50	-	0	0.57537 Hartree
51	-	0	0.60688 Hartree
52	-	0	0.62157 Hartree
53	-	0	0.62662 Hartree
54	-	0	0.65055 Hartree
55	-	0	0.67187 Hartree
56	-	0	0.68344 Hartree
57	-	0	0.69179 Hartree
58	-	0	0.69898 Hartree
59	-	0	0.74312 Hartree
60	-	0	0.76147 Hartree
61	-	0	0.76324 Hartree
62	-	0	0.77579 Hartree
63	-	0	0.84227 Hartree
64	-	0	0.85264 Hartree
65	-	0	0.85720 Hartree
66	-	0	0.86374 Hartree
67	-	0	0.87302 Hartree
68	-	0	0.89619 Hartree
69	-	0	0.90956 Hartree
70	-	0	0.91905 Hartree
71	-	0	0.93081 Hartree
72	-	0	0.94503 Hartree
73	-	0	0.95692 Hartree
74	-	0	0.97385 Hartree
75	-	0	1.06241 Hartree
76	-	0	1.13518 Hartree
77	-	0	1.18694 Hartree
78	-	0	1.19453 Hartree
79	-	0	1.23048 Hartree
80	-	0	1.27190 Hartree
81	-	0	1.34324 Hartree
82	-	0	1.39656 Hartree
83	-	0	1.44453 Hartree
84	-	0	1.49127 Hartree
85	-	0	1.49244 Hartree
86	-	0	1.53024 Hartree
87	-	0	1.69579 Hartree
88	-	0	1.75096 Hartree
89	-	0	1.83311 Hartree
90	-	0	1.84338 Hartree
91	-	0	1.86960 Hartree
92	-	0	1.88815 Hartree
93	-	0	1.90306 Hartree
94	-	0	1.91196 Hartree
95	-	0	1.95369 Hartree
96	-	0	2.01597 Hartree
97	-	0	2.02526 Hartree
98	-	0	2.04964 Hartree
99	-	0	2.15957 Hartree
100	-	0	2.18474 Hartree
101	-	0	2.19509 Hartree
102	-	0	2.19973 Hartree
103	-	0	2.20760 Hartree
104	-	0	2.29483 Hartree
105	-	0	2.33120 Hartree
106	-	0	2.34966 Hartree
107	-	0	2.39107 Hartree
108	-	0	2.39490 Hartree
109	-	0	2.46617 Hartree
110	-	0	2.50843 Hartree
111	-	0	2.60845 Hartree
112	-	0	2.67143 Hartree
113	-	0	2.70318 Hartree
114	-	0	2.71347 Hartree
115	-	0	2.76393 Hartree
116	-	0	2.81806 Hartree
117	-	0	3.08281 Hartree
118	-	0	3.33505 Hartree
119	-	0	4.11593 Hartree
120	-	0	4.15992 Hartree
121	-	0	4.18499 Hartree
122	-	0	4.25408 Hartree
123	-	0	4.36353 Hartree
124	-	0	4.46281 Hartree
125	-	0	4.72434 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67742
2	C	-0.08761
3	C	-0.27161
4	C	-0.16299
5	C	-0.49777
6	C	-0.49364
7	C	-0.17003
8	H	0.21853
9	H	0.24507
10	H	0.24507
11	H	0.24631
12	H	0.24631
13	H	0.22414
14	H	0.22882
15	H	0.23670
16	H	0.23505
17	H	0.23505

Natural Atomic Orbitals

Display Range		- / 125
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999406884	-10.050744087 Hartree
2	C1 Val(2S)	1.104381387	-0.251483446 Hartree
3	C1 Ryd(3S)	0.000216210	1.313281178 Hartree
4	C1 Ryd(4S)	0.000008670	4.208898028 Hartree
5	C1 Val(2p)	1.249195658	-0.083175656 Hartree
6	C1 Ryd(3p)	0.002918303	0.702931285 Hartree
7	C1 Val(2p)	1.080912291	-0.059866352 Hartree
8	C1 Ryd(3p)	0.000994654	0.539691175 Hartree
9	C1 Val(2p)	1.235796819	-0.081888242 Hartree
10	C1 Ryd(3p)	0.000254705	0.640028777 Hartree
11	C1 Ryd(3d)	0.000602515	2.126471097 Hartree
12	C1 Ryd(3d)	0.000812184	2.038680775 Hartree
13	C1 Ryd(3d)	0.000597173	1.927396222 Hartree
14	C1 Ryd(3d)	0.000717779	2.212846452 Hartree
15	C1 Ryd(3d)	0.000609312	2.114219295 Hartree
16	C2 Cor(1S)	1.998827439	-10.004267040 Hartree
17	C2 Val(2S)	0.858594161	-0.087342027 Hartree
18	C2 Ryd(3S)	0.000555842	1.107513625 Hartree
19	C2 Ryd(4S)	0.000076397	4.129077550 Hartree
20	C2 Val(2p)	1.121433011	-0.022372217 Hartree
21	C2 Ryd(3p)	0.004669564	0.916538019 Hartree
22	C2 Val(2p)	1.077371916	-0.029926278 Hartree
23	C2 Ryd(3p)	0.004855569	1.201474985 Hartree
24	C2 Val(2p)	1.016175180	-0.073091045 Hartree
25	C2 Ryd(3p)	0.001885536	0.706390426 Hartree
26	C2 Ryd(3d)	0.000795692	2.536332114 Hartree
27	C2 Ryd(3d)	0.000735659	2.001772732 Hartree
28	C2 Ryd(3d)	0.000671863	1.934562685 Hartree
29	C2 Ryd(3d)	0.000645201	2.512749929 Hartree
30	C2 Ryd(3d)	0.000319196	2.361633774 Hartree
31	C3 Cor(1S)	1.998818152	-9.999383444 Hartree
32	C3 Val(2S)	0.922863215	-0.109879023 Hartree
33	C3 Ryd(3S)	0.000955324	1.280525938 Hartree
34	C3 Ryd(4S)	0.000065490	3.949260610 Hartree
35	C3 Val(2p)	1.164037514	-0.029921402 Hartree
36	C3 Ryd(3p)	0.004929269	1.030899243 Hartree
37	C3 Val(2p)	1.141360075	-0.031245350 Hartree
38	C3 Ryd(3p)	0.004788579	0.898177441 Hartree
39	C3 Val(2p)	1.029554276	-0.083756242 Hartree
40	C3 Ryd(3p)	0.001270949	0.642362143 Hartree
41	C3 Ryd(3d)	0.000858927	2.468023840 Hartree
42	C3 Ryd(3d)	0.000456313	1.899243520 Hartree
43	C3 Ryd(3d)	0.000609827	1.958526656 Hartree
44	C3 Ryd(3d)	0.000636415	2.498972013 Hartree
45	C3 Ryd(3d)	0.000408501	2.341575664 Hartree
46	C4 Cor(1S)	1.999086850	-10.034964407 Hartree
47	C4 Val(2S)	0.961328197	-0.161821772 Hartree
48	C4 Ryd(3S)	0.000871532	1.133025005 Hartree
49	C4 Ryd(4S)	0.000046862	4.126532256 Hartree
50	C4 Val(2p)	1.134799836	-0.036588412 Hartree
51	C4 Ryd(3p)	0.004684789	1.058820790 Hartree
52	C4 Val(2p)	1.074729039	-0.010462719 Hartree
53	C4 Ryd(3p)	0.003664444	0.701761971 Hartree
54	C4 Val(2p)	0.978780219	-0.089665245 Hartree
55	C4 Ryd(3p)	0.002031898	0.631610440 Hartree
56	C4 Ryd(3d)	0.000815821	2.359010723 Hartree
57	C4 Ryd(3d)	0.000125779	1.852352899 Hartree
58	C4 Ryd(3d)	0.000833362	1.969667986 Hartree
59	C4 Ryd(3d)	0.000757844	2.386406049 Hartree
60	C4 Ryd(3d)	0.000429728	2.243898086 Hartree
61	C5 Cor(1S)	1.999294002	-10.052400800 Hartree
62	C5 Val(2S)	1.039807922	-0.234957595 Hartree
63	C5 Ryd(3S)	0.000607051	1.445656121 Hartree
64	C5 Ryd(4S)	0.000017738	4.296234152 Hartree
65	C5 Val(2p)	1.044698135	-0.063581350 Hartree
66	C5 Ryd(3p)	0.002340166	0.648480575 Hartree
67	C5 Val(2p)	1.161198231	-0.076089785 Hartree
68	C5 Ryd(3p)	0.002145700	0.623215628 Hartree
69	C5 Val(2p)	1.241682902	-0.084387675 Hartree
70	C5 Ryd(3p)	0.002441786	0.820755178 Hartree
71	C5 Ryd(3d)	0.000731224	2.300302662 Hartree
72	C5 Ryd(3d)	0.000383676	1.860609610 Hartree
73	C5 Ryd(3d)	0.001259285	2.185575742 Hartree
74	C5 Ryd(3d)	0.000530831	2.072334082 Hartree
75	C5 Ryd(3d)	0.000629919	2.145778796 Hartree
76	C6 Cor(1S)	1.999301004	-10.050864527 Hartree
77	C6 Val(2S)	1.038089873	-0.232568999 Hartree
78	C6 Ryd(3S)	0.000650632	1.449835775 Hartree
79	C6 Ryd(4S)	0.000017044	4.300143244 Hartree
80	C6 Val(2p)	1.125132010	-0.071368884 Hartree
81	C6 Ryd(3p)	0.002617445	0.650220109 Hartree
82	C6 Val(2p)	1.078231774	-0.063839179 Hartree
83	C6 Ryd(3p)	0.002062287	0.628515824 Hartree
84	C6 Val(2p)	1.241455372	-0.082581329 Hartree
85	C6 Ryd(3p)	0.002539785	0.819555511 Hartree
86	C6 Ryd(3d)	0.000551444	2.138383974 Hartree
87	C6 Ryd(3d)	0.001099888	2.121064877 Hartree
88	C6 Ryd(3d)	0.000557569	1.930042001 Hartree
89	C6 Ryd(3d)	0.000703819	2.239599511 Hartree
90	C6 Ryd(3d)	0.000626899	2.146765474 Hartree
91	C7 Cor(1S)	1.999004734	-10.025285076 Hartree
92	C7 Val(2S)	0.951069520	-0.148176171 Hartree
93	C7 Ryd(3S)	0.000660830	1.167447742 Hartree
94	C7 Ryd(4S)	0.000057611	4.116463158 Hartree
95	C7 Val(2p)	1.153343168	-0.022147811 Hartree
96	C7 Ryd(3p)	0.003334254	0.893094233 Hartree
97	C7 Val(2p)	1.050364095	-0.016070430 Hartree
98	C7 Ryd(3p)	0.003416981	0.916406827 Hartree
99	C7 Val(2p)	1.003703347	-0.086493538 Hartree
100	C7 Ryd(3p)	0.002105423	0.638174627 Hartree
101	C7 Ryd(3d)	0.000860068	2.392256074 Hartree
102	C7 Ryd(3d)	0.000542592	1.892339495 Hartree
103	C7 Ryd(3d)	0.000403902	1.948722216 Hartree
104	C7 Ryd(3d)	0.000737002	2.393688581 Hartree
105	C7 Ryd(3d)	0.000425329	2.258235018 Hartree
106	H8 Val(1S)	0.780276335	0.087351649 Hartree
107	H8 Ryd(2S)	0.001189867	0.624307948 Hartree
108	H9 Val(1S)	0.753605531	0.080682427 Hartree
109	H9 Ryd(2S)	0.001320871	0.666543395 Hartree
110	H10 Val(1S)	0.753605531	0.080682427 Hartree
111	H10 Ryd(2S)	0.001320871	0.666543395 Hartree
112	H11 Val(1S)	0.752421937	0.079349112 Hartree
113	H11 Ryd(2S)	0.001269482	0.663712709 Hartree
114	H12 Val(1S)	0.752421937	0.079349112 Hartree
115	H12 Ryd(2S)	0.001269482	0.663712709 Hartree
116	H13 Val(1S)	0.774835884	0.086909685 Hartree
117	H13 Ryd(2S)	0.001024706	0.606629282 Hartree
118	H14 Val(1S)	0.769763637	0.086126246 Hartree
119	H14 Ryd(2S)	0.001411899	0.601372971 Hartree
120	H15 Val(1S)	0.762542898	0.080674782 Hartree
121	H15 Ryd(2S)	0.000755247	0.670596983 Hartree
122	H16 Val(1S)	0.763688904	0.075624344 Hartree
123	H16 Ryd(2S)	0.001258002	0.668930682 Hartree
124	H17 Val(1S)	0.763688904	0.075624344 Hartree
125	H17 Ryd(2S)	0.001258002	0.668930682 Hartree

Natural Hybrid Orbitals

Display Range		- / 125
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(29.11%)p2.43(70.84%)d0.00(0.05%)	0.982593759	-0.073868236 Hartree
2	BD(1)C2(C1) 2s(29.54%)p2.38(70.44%)d0.00(0.03%)	1.015675350	-0.084619003 Hartree
3	BD(1)C1(H15) 1s(24.57%)p3.07(75.38%)d0.00(0.06%)	1.234016415	-0.130807818 Hartree
4	BD(1)H15(C1) 15s(100.00%)	0.762542761	0.080912095 Hartree
5	BD(1)C1(H16) 1s(23.15%)p3.32(76.78%)d0.00(0.06%)	1.228666514	-0.127979642 Hartree
6	BD(1)H16(C1) 16s(100.00%)	0.763685888	0.076748033 Hartree
7	BD(1)C1(H17) 1s(23.15%)p3.32(76.78%)d0.00(0.06%)	1.228666514	-0.127979642 Hartree
8	BD(1)H17(C1) 17s(100.00%)	0.763685888	0.076748033 Hartree
9	BD(1)C2(C3) 2s(34.82%)p1.87(65.13%)d0.00(0.04%)	1.010392941	-0.019117804 Hartree
10	BD(1)C3(C2) 3s(36.36%)p1.75(63.59%)d0.00(0.05%)	0.988395672	-0.005673840 Hartree
11	BD(1)C2(C7) 2s(35.62%)p1.81(64.36%)d0.00(0.03%)	1.033052888	-0.027153981 Hartree
12	BD(1)C7(C2) 7s(38.80%)p1.58(61.16%)d0.00(0.04%)	0.965722911	0.014024207 Hartree
13	BD(2)C2(C7) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.016529481	-0.073896260 Hartree
14	BD(2)C7(C2) 7s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.004402736	-0.086494967 Hartree
15	BD(1)C3(C4) 3s(36.83%)p1.71(63.14%)d0.00(0.03%)	1.019986635	-0.023563768 Hartree
16	BD(1)C4(C3) 4s(38.55%)p1.59(61.41%)d0.00(0.04%)	0.975815807	0.003959028 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.030042802	-0.084526437 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.979566450	-0.090110410 Hartree
19	BD(1)C3(H14) 3s(26.81%)p2.73(73.14%)d0.00(0.05%)	1.223798671	-0.121454624 Hartree
20	BD(1)H14(C3) 14s(100.00%)	0.769758796	0.087425649 Hartree
21	BD(1)C4(C5) 4s(32.88%)p2.04(67.08%)d0.00(0.04%)	0.979505197	-0.072649473 Hartree
22	BD(1)C5(C4) 5s(27.23%)p2.67(72.73%)d0.00(0.05%)	1.020579675	-0.087650215 Hartree
23	BD(1)C4(H13) 4s(28.54%)p2.50(71.41%)d0.00(0.06%)	1.219549963	-0.121462765 Hartree
24	BD(1)H13(C4) 13s(100.00%)	0.774833443	0.087872284 Hartree
25	BD(1)C5(C6) 5s(27.74%)p2.60(72.22%)d0.00(0.04%)	1.001123649	-0.094601368 Hartree
26	BD(1)C6(C5) 6s(27.67%)p2.61(72.29%)d0.00(0.04%)	0.997920377	-0.093530535 Hartree
27	BD(1)C5(H11) 5s(22.53%)p3.44(77.41%)d0.00(0.06%)	1.234832364	-0.129574436 Hartree
28	BD(1)H11(C5) 11s(100.00%)	0.752418419	0.080577780 Hartree
29	BD(1)C5(H12) 5s(22.53%)p3.44(77.41%)d0.00(0.06%)	1.234832364	-0.129574436 Hartree
30	BD(1)H12(C5) 12s(100.00%)	0.752418419	0.080577780 Hartree
31	BD(1)C6(C7) 6s(27.45%)p2.64(72.50%)d0.00(0.05%)	1.019831054	-0.084346836 Hartree
32	BD(1)C7(C6) 7s(32.82%)p2.05(67.14%)d0.00(0.04%)	0.977979257	-0.067798206 Hartree
33	BD(1)C6(H9) 6s(22.45%)p3.45(77.49%)d0.00(0.06%)	1.234565378	-0.127371958 Hartree
34	BD(1)H9(C6) 9s(100.00%)	0.753601717	0.081961286 Hartree
35	BD(1)C6(H10) 6s(22.45%)p3.45(77.49%)d0.00(0.06%)	1.234565378	-0.127371958 Hartree
36	BD(1)H10(C6) 10s(100.00%)	0.753601717	0.081961286 Hartree
37	BD(1)C7(H8) 7s(28.36%)p2.52(71.59%)d0.00(0.06%)	1.214290487	-0.115261106 Hartree
38	BD(1)H8(C7) 8s(100.00%)	0.780272407	0.088559107 Hartree
39	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999407759	-10.050506894 Hartree
40	CR(1)C2 s(100.00%)	1.998828745	-10.004741784 Hartree
41	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998825421	-9.999926314 Hartree
42	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999091803	-10.035238009 Hartree
43	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999294640	-10.052338054 Hartree
44	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999301589	-10.050782077 Hartree
45	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999011157	-10.025606755 Hartree
46	RY*(1)C1 s(0.02%)p99.99(91.76%)d99.99(8.22%)	0.002869133	0.842778412 Hartree
47	RY*(2)C1 s(0.00%)p1.00(35.97%)d1.78(64.03%)	0.000578168	1.573095117 Hartree
48	RY*(3)C1 s(20.22%)p3.92(79.21%)d0.03(0.57%)	0.000488651	0.694727603 Hartree
49	RY*(4)C1 s(0.00%)p1.00(56.64%)d0.77(43.36%)	0.000083879	1.217460244 Hartree
50	RY*(5)C1 s(32.22%)p0.34(10.84%)d1.77(56.94%)	0.000030039	1.775097752 Hartree
51	RY*(6)C1 s(0.02%)p99.99(8.23%)d99.99(91.74%)	0.000004751	1.988553544 Hartree
52	RY*(7)C1 s(0.00%)p1.00(7.48%)d12.37(92.52%)	0.000000115	1.810804311 Hartree
53	RY*(8)C1 s(97.46%)p0.00(0.14%)d0.02(2.40%)	0.000006141	4.188237721 Hartree
54	RY*(9)C1 s(48.82%)p0.20(9.87%)d0.85(41.31%)	0.000004968	1.592492657 Hartree
55	RY*(10)C1 s(1.26%)p0.05(0.06%)d78.60(98.68%)	0.000007741	2.125181370 Hartree
56	RY*(1)C2 s(2.25%)p40.34(90.82%)d3.08(6.93%)	0.005160873	1.302398413 Hartree
57	RY*(2)C2 s(0.01%)p1.00(96.26%)d0.04(3.73%)	0.004242192	1.006306346 Hartree
58	RY*(3)C2 s(0.00%)p1.00(78.00%)d0.28(22.00%)	0.002359261	0.989552674 Hartree
59	RY*(4)C2 s(0.00%)p1.00(2.40%)d40.58(97.60%)	0.000544576	1.940559093 Hartree
60	RY*(5)C2 s(88.21%)p0.03(2.53%)d0.10(9.26%)	0.000393908	1.191534037 Hartree
61	RY*(6)C2 s(9.36%)p0.30(2.84%)d9.38(87.80%)	0.000244529	2.353627610 Hartree
62	RY*(7)C2 s(71.49%)p0.02(1.16%)d0.38(27.35%)	0.000082678	3.811765631 Hartree
63	RY*(8)C2 s(14.04%)p0.46(6.45%)d5.67(79.52%)	0.000055672	2.540962462 Hartree
64	RY*(9)C2 s(0.00%)p1.00(19.65%)d4.09(80.35%)	0.000034920	1.713419290 Hartree
65	RY*(10)C2 s(14.67%)p0.00(0.01%)d5.81(85.31%)	0.000014213	2.550450507 Hartree
66	RY*(1)C3 s(0.25%)p99.99(92.23%)d30.15(7.52%)	0.005415224	1.298716639 Hartree
67	RY*(2)C3 s(0.15%)p99.99(97.31%)d16.51(2.53%)	0.002758954	0.798566579 Hartree
68	RY*(3)C3 s(0.00%)p1.00(65.34%)d0.53(34.66%)	0.001784855	1.099037265 Hartree
69	RY*(4)C3 s(97.48%)p0.00(0.49%)d0.02(2.04%)	0.000330626	1.174035137 Hartree
70	RY*(5)C3 s(2.60%)p0.95(2.48%)d36.48(94.92%)	0.000119113	2.411514297 Hartree
71	RY*(6)C3 s(0.00%)p1.00(24.66%)d3.06(75.34%)	0.000058868	1.645661592 Hartree
72	RY*(7)C3 s(68.00%)p0.01(0.87%)d0.46(31.13%)	0.000058886	3.510565531 Hartree
73	RY*(8)C3 s(1.40%)p4.12(5.76%)d66.45(92.84%)	0.000023834	2.505347350 Hartree
74	RY*(9)C3 s(0.00%)p1.00(10.05%)d8.95(89.95%)	0.000004842	1.756203657 Hartree
75	RY*(10)C3 s(30.12%)p0.03(0.98%)d2.29(68.90%)	0.000008426	2.748878544 Hartree
76	RY*(1)C4 s(0.07%)p99.99(91.82%)d99.99(8.11%)	0.004210489	1.215944947 Hartree
77	RY*(2)C4 s(9.38%)p9.48(88.93%)d0.18(1.70%)	0.002482324	0.745837345 Hartree
78	RY*(3)C4 s(0.00%)p1.00(84.97%)d0.18(15.03%)	0.002038326	0.824153570 Hartree
79	RY*(4)C4 s(78.12%)p0.08(5.89%)d0.20(15.98%)	0.000364578	1.255220682 Hartree
80	RY*(5)C4 s(0.00%)p1.00(9.47%)d9.56(90.53%)	0.000165954	1.826219933 Hartree
81	RY*(6)C4 s(10.86%)p0.22(2.38%)d7.99(86.77%)	0.000147260	2.232342309 Hartree
82	RY*(7)C4 s(72.02%)p0.03(2.46%)d0.35(25.52%)	0.000014784	3.603498082 Hartree
83	RY*(8)C4 s(28.77%)p0.29(8.26%)d2.19(62.96%)	0.000021758	2.635272132 Hartree
84	RY*(9)C4 s(0.82%)p0.44(0.36%)d99.99(98.83%)	0.000010979	2.302893293 Hartree
85	RY*(10)C4 s(0.00%)p1.00(5.63%)d16.76(94.37%)	0.000000529	1.803702987 Hartree
86	RY*(1)C5 s(0.02%)p99.99(88.25%)d99.99(11.73%)	0.002471300	0.787121540 Hartree
87	RY*(2)C5 s(0.00%)p1.00(87.13%)d0.15(12.87%)	0.002370365	1.068397916 Hartree
88	RY*(3)C5 s(1.95%)p47.86(93.45%)d2.35(4.59%)	0.001509465	0.719733272 Hartree
89	RY*(4)C5 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.000409195	1.926733247 Hartree
90	RY*(5)C5 s(83.40%)p0.02(1.41%)d0.18(15.19%)	0.000232981	1.629091662 Hartree
91	RY*(6)C5 s(2.03%)p1.27(2.58%)d46.90(95.39%)	0.000078575	2.242612434 Hartree
92	RY*(7)C5 s(99.49%)p0.00(0.09%)d0.00(0.42%)	0.000012162	4.212485908 Hartree
93	RY*(8)C5 s(0.00%)p1.00(12.65%)d6.91(87.35%)	0.000002762	1.868136784 Hartree
94	RY*(9)C5 s(10.88%)p1.29(14.05%)d6.90(75.07%)	0.000012145	1.798890118 Hartree
95	RY*(10)C5 s(2.22%)p0.14(0.31%)d43.98(97.47%)	0.000006925	2.128060969 Hartree
96	RY*(1)C6 s(0.08%)p99.99(89.42%)d99.99(10.50%)	0.002543573	0.779113667 Hartree
97	RY*(2)C6 s(0.00%)p1.00(88.05%)d0.14(11.95%)	0.002479357	1.056689690 Hartree
98	RY*(3)C6 s(3.24%)p28.29(91.65%)d1.58(5.11%)	0.001651292	0.736768542 Hartree
99	RY*(4)C6 s(0.00%)p1.00(0.40%)d99.99(99.60%)	0.000424653	1.921838002 Hartree
100	RY*(5)C6 s(83.29%)p0.03(2.44%)d0.17(14.27%)	0.000238865	1.603385181 Hartree
101	RY*(6)C6 s(1.03%)p2.42(2.49%)d93.77(96.48%)	0.000078230	2.246864284 Hartree
102	RY*(7)C6 s(0.00%)p1.00(11.64%)d7.59(88.36%)	0.000004113	1.888411595 Hartree
103	RY*(8)C6 s(99.71%)p0.00(0.15%)d0.00(0.15%)	0.000012294	4.227657291 Hartree
104	RY*(9)C6 s(10.54%)p1.28(13.43%)d7.22(76.03%)	0.000012696	1.807966735 Hartree
105	RY*(10)C6 s(2.10%)p0.27(0.57%)d46.27(97.33%)	0.000007997	2.137611759 Hartree
106	RY*(1)C7 s(0.03%)p99.99(90.46%)d99.99(9.52%)	0.004059325	1.263139146 Hartree
107	RY*(2)C7 s(0.00%)p1.00(87.10%)d0.15(12.90%)	0.002170160	0.802018635 Hartree
108	RY*(3)C7 s(7.01%)p12.90(90.44%)d0.36(2.55%)	0.001685638	0.775095563 Hartree
109	RY*(4)C7 s(83.27%)p0.05(4.46%)d0.15(12.27%)	0.000335671	1.222145400 Hartree
110	RY*(5)C7 s(0.00%)p1.00(9.30%)d9.76(90.70%)	0.000167137	1.853935555 Hartree
111	RY*(6)C7 s(7.65%)p0.51(3.92%)d11.55(88.43%)	0.000138572	2.240025447 Hartree
112	RY*(7)C7 s(72.70%)p0.01(1.02%)d0.36(26.28%)	0.000024197	3.763910210 Hartree
113	RY*(8)C7 s(0.00%)p1.00(3.66%)d26.29(96.34%)	0.000015231	1.823283576 Hartree
114	RY*(9)C7 s(5.21%)p1.86(9.69%)d16.33(85.10%)	0.000017211	2.150745027 Hartree
115	RY*(10)C7 s(24.16%)p0.01(0.13%)d3.13(75.71%)	0.000009165	2.705493212 Hartree
116	RY*(1)H8 s(100.00%)	0.001193795	0.623100490 Hartree
117	RY*(1)H9 s(100.00%)	0.001324685	0.665264536 Hartree
118	RY*(1)H10 s(100.00%)	0.001324685	0.665264536 Hartree
119	RY*(1)H11 s(100.00%)	0.001273000	0.662484041 Hartree
120	RY*(1)H12 s(100.00%)	0.001273000	0.662484041 Hartree
121	RY*(1)H13 s(100.00%)	0.001027146	0.605666684 Hartree
122	RY*(1)H14 s(100.00%)	0.001416740	0.600073568 Hartree
123	RY*(1)H15 s(100.00%)	0.000755384	0.670359670 Hartree
124	RY*(1)H16 s(100.00%)	0.001261019	0.667806994 Hartree
125	RY*(1)H17 s(100.00%)	0.001261019	0.667806994 Hartree

Natural Bond Orbitals

Display Range		- / 125
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	7190, 7191	1.977697528	-0.594044006 Hartree
2	BD(1)C1-H15	7192, 7193	1.992557593	-0.484834631 Hartree
3	BD(1)C1-H16	7194, 7195	1.982351369	-0.480269912 Hartree
4	BD(1)C1-H17	7196, 7197	1.982351369	-0.480269912 Hartree
5	BD(1)C2-C3	7198, 7199	1.969998760	-0.709890076 Hartree
6	BD(1)C2-C7	7200, 7201	1.974743980	-0.703628945 Hartree
7	BD(2)C2-C7	7202, 7203	1.881877575	-0.241713173 Hartree
8	BD(1)C3-C4	7204, 7205	1.979196297	-0.709280436 Hartree
9	BD(2)C3-C4	7206, 7207	1.897586896	-0.247733649 Hartree
10	BD(1)C3-H14	7208, 7209	1.974782308	-0.487467852 Hartree
11	BD(1)C4-C5	7210, 7211	1.983551058	-0.608014423 Hartree
12	BD(1)C4-H13	7212, 7213	1.982054238	-0.494968863 Hartree
13	BD(1)C5-C6	7214, 7215	1.985537151	-0.588276570 Hartree
14	BD(1)C5-H11	7216, 7217	1.972729870	-0.477679712 Hartree
15	BD(1)C5-H12	7218, 7219	1.972729870	-0.477679712 Hartree
16	BD(1)C6-C7	7220, 7221	1.982947084	-0.602682051 Hartree
17	BD(1)C6-H9	7222, 7223	1.973469113	-0.475457210 Hartree
18	BD(1)C6-H10	7224, 7225	1.973469113	-0.475457210 Hartree
19	BD(1)C7-H8	7226, 7227	1.981302010	-0.489264714 Hartree
20	CR(1)C1	7228	1.999407759	-10.050506894 Hartree
21	CR(1)C2	7229	1.998828745	-10.004741784 Hartree
22	CR(1)C3	7230	1.998825421	-9.999926314 Hartree
23	CR(1)C4	7231	1.999091803	-10.035238009 Hartree
24	CR(1)C5	7232	1.999294640	-10.052338054 Hartree
25	CR(1)C6	7233	1.999301589	-10.050782077 Hartree
26	CR(1)C7	7234	1.999011157	-10.025606755 Hartree
27	RY*(1)C1	7235	0.002869133	0.842778412 Hartree
28	RY*(2)C1	7236	0.000578168	1.573095117 Hartree
29	RY*(3)C1	7237	0.000488651	0.694727603 Hartree
30	RY*(4)C1	7238	0.000083879	1.217460244 Hartree
31	RY*(5)C1	7239	0.000030039	1.775097752 Hartree
32	RY*(6)C1	7240	0.000004751	1.988553544 Hartree
33	RY*(7)C1	7241	0.000000115	1.810804311 Hartree
34	RY*(8)C1	7242	0.000006141	4.188237721 Hartree
35	RY*(9)C1	7243	0.000004968	1.592492657 Hartree
36	RY*(10)C1	7244	0.000007741	2.125181370 Hartree
37	RY*(1)C2	7245	0.005160873	1.302398413 Hartree
38	RY*(2)C2	7246	0.004242192	1.006306346 Hartree
39	RY*(3)C2	7247	0.002359261	0.989552674 Hartree
40	RY*(4)C2	7248	0.000544576	1.940559093 Hartree
41	RY*(5)C2	7249	0.000393908	1.191534037 Hartree
42	RY*(6)C2	7250	0.000244529	2.353627610 Hartree
43	RY*(7)C2	7251	0.000082678	3.811765631 Hartree
44	RY*(8)C2	7252	0.000055672	2.540962462 Hartree
45	RY*(9)C2	7253	0.000034920	1.713419290 Hartree
46	RY*(10)C2	7254	0.000014213	2.550450507 Hartree
47	RY*(1)C3	7255	0.005415224	1.298716639 Hartree
48	RY*(2)C3	7256	0.002758954	0.798566579 Hartree
49	RY*(3)C3	7257	0.001784855	1.099037265 Hartree
50	RY*(4)C3	7258	0.000330626	1.174035137 Hartree
51	RY*(5)C3	7259	0.000119113	2.411514297 Hartree
52	RY*(6)C3	7260	0.000058868	1.645661592 Hartree
53	RY*(7)C3	7261	0.000058886	3.510565531 Hartree
54	RY*(8)C3	7262	0.000023834	2.505347350 Hartree
55	RY*(9)C3	7263	0.000004842	1.756203657 Hartree
56	RY*(10)C3	7264	0.000008426	2.748878544 Hartree
57	RY*(1)C4	7265	0.004210489	1.215944947 Hartree
58	RY*(2)C4	7266	0.002482324	0.745837345 Hartree
59	RY*(3)C4	7267	0.002038326	0.824153570 Hartree
60	RY*(4)C4	7268	0.000364578	1.255220682 Hartree
61	RY*(5)C4	7269	0.000165954	1.826219933 Hartree
62	RY*(6)C4	7270	0.000147260	2.232342309 Hartree
63	RY*(7)C4	7271	0.000014784	3.603498082 Hartree
64	RY*(8)C4	7272	0.000021758	2.635272132 Hartree
65	RY*(9)C4	7273	0.000010979	2.302893293 Hartree
66	RY*(10)C4	7274	0.000000529	1.803702987 Hartree
67	RY*(1)C5	7275	0.002471300	0.787121540 Hartree
68	RY*(2)C5	7276	0.002370365	1.068397916 Hartree
69	RY*(3)C5	7277	0.001509465	0.719733272 Hartree
70	RY*(4)C5	7278	0.000409195	1.926733247 Hartree
71	RY*(5)C5	7279	0.000232981	1.629091662 Hartree
72	RY*(6)C5	7280	0.000078575	2.242612434 Hartree
73	RY*(7)C5	7281	0.000012162	4.212485908 Hartree
74	RY*(8)C5	7282	0.000002762	1.868136784 Hartree
75	RY*(9)C5	7283	0.000012145	1.798890118 Hartree
76	RY*(10)C5	7284	0.000006925	2.128060969 Hartree
77	RY*(1)C6	7285	0.002543573	0.779113667 Hartree
78	RY*(2)C6	7286	0.002479357	1.056689690 Hartree
79	RY*(3)C6	7287	0.001651292	0.736768542 Hartree
80	RY*(4)C6	7288	0.000424653	1.921838002 Hartree
81	RY*(5)C6	7289	0.000238865	1.603385181 Hartree
82	RY*(6)C6	7290	0.000078230	2.246864284 Hartree
83	RY*(7)C6	7291	0.000004113	1.888411595 Hartree
84	RY*(8)C6	7292	0.000012294	4.227657291 Hartree
85	RY*(9)C6	7293	0.000012696	1.807966735 Hartree
86	RY*(10)C6	7294	0.000007997	2.137611759 Hartree
87	RY*(1)C7	7295	0.004059325	1.263139146 Hartree
88	RY*(2)C7	7296	0.002170160	0.802018635 Hartree
89	RY*(3)C7	7297	0.001685638	0.775095563 Hartree
90	RY*(4)C7	7298	0.000335671	1.222145400 Hartree
91	RY*(5)C7	7299	0.000167137	1.853935555 Hartree
92	RY*(6)C7	7300	0.000138572	2.240025447 Hartree
93	RY*(7)C7	7301	0.000024197	3.763910210 Hartree
94	RY*(8)C7	7302	0.000015231	1.823283576 Hartree
95	RY*(9)C7	7303	0.000017211	2.150745027 Hartree
96	RY*(10)C7	7304	0.000009165	2.705493212 Hartree
97	RY*(1)H8	7305	0.001193795	0.623100490 Hartree
98	RY*(1)H9	7306	0.001324685	0.665264536 Hartree
99	RY*(1)H10	7307	0.001324685	0.665264536 Hartree
100	RY*(1)H11	7308	0.001273000	0.662484041 Hartree
101	RY*(1)H12	7309	0.001273000	0.662484041 Hartree
102	RY*(1)H13	7310	0.001027146	0.605666684 Hartree
103	RY*(1)H14	7311	0.001416740	0.600073568 Hartree
104	RY*(1)H15	7312	0.000755384	0.670359670 Hartree
105	RY*(1)H16	7313	0.001261019	0.667806994 Hartree
106	RY*(1)H17	7314	0.001261019	0.667806994 Hartree
107	BD*(1)C1-C2		0.020571581	0.435556768 Hartree
108	BD*(1)C1-H15		0.004001582	0.434938907 Hartree
109	BD*(1)C1-H16		0.010001033	0.429038302 Hartree
110	BD*(1)C1-H17		0.010001033	0.429038302 Hartree
111	BD*(1)C2-C3		0.028789852	0.685098432 Hartree
112	BD*(1)C2-C7		0.024031819	0.690499170 Hartree
113	BD*(2)C2-C7		0.139054642	0.081321946 Hartree
114	BD*(1)C3-C4		0.016606143	0.689675696 Hartree
115	BD*(2)C3-C4		0.112022356	0.073096802 Hartree
116	BD*(1)C3-H14		0.018775159	0.453438877 Hartree
117	BD*(1)C4-C5		0.016533812	0.447714735 Hartree
118	BD*(1)C4-H13		0.012329167	0.461378381 Hartree
119	BD*(1)C5-C6		0.013506874	0.400144668 Hartree
120	BD*(1)C5-H11		0.014520913	0.428683056 Hartree
121	BD*(1)C5-H12		0.014520913	0.428683056 Hartree
122	BD*(1)C6-C7		0.014863226	0.450537009 Hartree
123	BD*(1)C6-H9		0.014697982	0.430046538 Hartree
124	BD*(1)C6-H10		0.014697982	0.430046538 Hartree
125	BD*(1)C7-H8		0.013260883	0.462562715 Hartree

Quote