WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C7H12
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-273.967994358 Hartree
Dipole Moment	0.2149 Debye
Server	batch (156164)
CPU time	81.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.262783
2	C	-0.320482
3	C	0.185729
4	C	-0.170541
5	C	-0.291125
6	C	-0.262377
7	H	0.128712
8	H	0.133990
9	H	0.140207
10	H	0.137000
11	H	0.108817
12	C	-0.512615
13	H	0.148643
14	H	0.148357
15	H	0.149874
16	H	0.140039
17	H	0.135205
18	H	0.134726
19	H	0.128624

Molecular Orbitals

Display Range		- / 129
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18003 Hartree
2	-	2	-10.17839 Hartree
3	-	2	-10.17776 Hartree
4	-	2	-10.17565 Hartree
5	-	2	-10.17509 Hartree
6	-	2	-10.17411 Hartree
7	-	2	-10.16859 Hartree
8	-	2	-0.82705 Hartree
9	-	2	-0.75739 Hartree
10	-	2	-0.73187 Hartree
11	-	2	-0.67173 Hartree
12	-	2	-0.61098 Hartree
13	-	2	-0.58060 Hartree
14	-	2	-0.49860 Hartree
15	-	2	-0.46802 Hartree
16	-	2	-0.43892 Hartree
17	-	2	-0.42207 Hartree
18	-	2	-0.42079 Hartree
19	-	2	-0.40136 Hartree
20	-	2	-0.38512 Hartree
21	-	2	-0.36666 Hartree
22	-	2	-0.36376 Hartree
23	-	2	-0.35489 Hartree
24	-	2	-0.32126 Hartree
25	-	2	-0.30907 Hartree
26	-	2	-0.29697 Hartree
27	-	2	-0.22437 Hartree
28	-	0	0.03652 Hartree
29	-	0	0.09247 Hartree
30	-	0	0.11780 Hartree
31	-	0	0.13156 Hartree
32	-	0	0.13457 Hartree
33	-	0	0.15651 Hartree
34	-	0	0.17048 Hartree
35	-	0	0.17225 Hartree
36	-	0	0.17915 Hartree
37	-	0	0.18664 Hartree
38	-	0	0.18785 Hartree
39	-	0	0.19834 Hartree
40	-	0	0.20736 Hartree
41	-	0	0.21791 Hartree
42	-	0	0.25193 Hartree
43	-	0	0.26702 Hartree
44	-	0	0.27540 Hartree
45	-	0	0.28070 Hartree
46	-	0	0.34736 Hartree
47	-	0	0.44720 Hartree
48	-	0	0.51200 Hartree
49	-	0	0.52959 Hartree
50	-	0	0.53252 Hartree
51	-	0	0.55146 Hartree
52	-	0	0.56482 Hartree
53	-	0	0.57351 Hartree
54	-	0	0.58913 Hartree
55	-	0	0.62210 Hartree
56	-	0	0.64034 Hartree
57	-	0	0.65796 Hartree
58	-	0	0.67839 Hartree
59	-	0	0.70669 Hartree
60	-	0	0.72065 Hartree
61	-	0	0.73712 Hartree
62	-	0	0.75350 Hartree
63	-	0	0.78665 Hartree
64	-	0	0.79531 Hartree
65	-	0	0.82547 Hartree
66	-	0	0.84977 Hartree
67	-	0	0.85482 Hartree
68	-	0	0.86555 Hartree
69	-	0	0.88364 Hartree
70	-	0	0.90141 Hartree
71	-	0	0.91026 Hartree
72	-	0	0.91949 Hartree
73	-	0	0.93499 Hartree
74	-	0	0.94759 Hartree
75	-	0	0.95142 Hartree
76	-	0	0.96066 Hartree
77	-	0	0.96872 Hartree
78	-	0	0.98017 Hartree
79	-	0	1.02901 Hartree
80	-	0	1.11146 Hartree
81	-	0	1.17512 Hartree
82	-	0	1.18560 Hartree
83	-	0	1.26974 Hartree
84	-	0	1.38772 Hartree
85	-	0	1.43033 Hartree
86	-	0	1.45250 Hartree
87	-	0	1.48773 Hartree
88	-	0	1.50386 Hartree
89	-	0	1.63635 Hartree
90	-	0	1.64351 Hartree
91	-	0	1.69297 Hartree
92	-	0	1.75700 Hartree
93	-	0	1.82482 Hartree
94	-	0	1.83863 Hartree
95	-	0	1.86685 Hartree
96	-	0	1.89858 Hartree
97	-	0	1.91788 Hartree
98	-	0	1.93871 Hartree
99	-	0	1.95319 Hartree
100	-	0	1.96702 Hartree
101	-	0	1.98309 Hartree
102	-	0	2.00932 Hartree
103	-	0	2.12719 Hartree
104	-	0	2.14915 Hartree
105	-	0	2.16226 Hartree
106	-	0	2.19432 Hartree
107	-	0	2.23671 Hartree
108	-	0	2.27065 Hartree
109	-	0	2.33803 Hartree
110	-	0	2.35540 Hartree
111	-	0	2.38440 Hartree
112	-	0	2.40111 Hartree
113	-	0	2.41249 Hartree
114	-	0	2.46011 Hartree
115	-	0	2.50174 Hartree
116	-	0	2.57377 Hartree
117	-	0	2.57795 Hartree
118	-	0	2.67827 Hartree
119	-	0	2.70292 Hartree
120	-	0	2.72458 Hartree
121	-	0	2.94528 Hartree
122	-	0	3.05887 Hartree
123	-	0	4.11692 Hartree
124	-	0	4.19708 Hartree
125	-	0	4.20931 Hartree
126	-	0	4.31696 Hartree
127	-	0	4.44418 Hartree
128	-	0	4.49041 Hartree
129	-	0	4.61580 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.45719
2	C	-0.48138
3	C	-0.02231
4	C	-0.22941
5	C	-0.48474
6	C	-0.45871
7	H	0.23797
8	H	0.22906
9	H	0.23768
10	H	0.24327
11	H	0.22259
12	C	-0.69049
13	H	0.23559
14	H	0.23499
15	H	0.23659
16	H	0.23793
17	H	0.24076
18	H	0.22945
19	H	0.23835

Natural Atomic Orbitals

Display Range		- / 129
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994216	-10.175587957 Hartree
2	C1 Val(2s)	1.037582500	-0.149893796 Hartree
3	C1 Ryd(3s)	0.000565876	1.447079900 Hartree
4	C1 Ryd(4s)	0.000039470	4.308363629 Hartree
5	C1 Val(2p)	1.056350874	-0.037443398 Hartree
6	C1 Ryd(3p)	0.001675833	0.659750308 Hartree
7	C1 Val(2p)	1.153400847	-0.054948401 Hartree
8	C1 Ryd(3p)	0.003328454	0.789572742 Hartree
9	C1 Val(2p)	1.198034915	-0.063797684 Hartree
10	C1 Ryd(3p)	0.002172778	0.757470838 Hartree
11	C1 Ryd(3d)	0.000873786	2.116278856 Hartree
12	C1 Ryd(3d)	0.000371522	1.984640333 Hartree
13	C1 Ryd(3d)	0.000458089	2.025952477 Hartree
14	C1 Ryd(3d)	0.000797132	2.175245219 Hartree
15	C1 Ryd(3d)	0.001540644	2.213658249 Hartree
16	C2 Cor(1s)	1.999994147	-10.178348111 Hartree
17	C2 Val(2s)	1.034876262	-0.145182892 Hartree
18	C2 Ryd(3s)	0.000580587	1.479961109 Hartree
19	C2 Ryd(4s)	0.000037799	4.323669092 Hartree
20	C2 Val(2p)	1.078870595	-0.042420815 Hartree
21	C2 Ryd(3p)	0.002371555	0.729036900 Hartree
22	C2 Val(2p)	1.127885680	-0.048671629 Hartree
23	C2 Ryd(3p)	0.001764448	0.638471164 Hartree
24	C2 Val(2p)	1.228906953	-0.073798802 Hartree
25	C2 Ryd(3p)	0.001931704	0.827455912 Hartree
26	C2 Ryd(3d)	0.000830306	2.154505325 Hartree
27	C2 Ryd(3d)	0.000610543	2.000307664 Hartree
28	C2 Ryd(3d)	0.001044649	2.065589840 Hartree
29	C2 Ryd(3d)	0.000633470	2.239186133 Hartree
30	C2 Ryd(3d)	0.001040959	2.150986948 Hartree
31	C3 Cor(1s)	1.999996670	-10.179975496 Hartree
32	C3 Val(2s)	0.892339193	-0.053910886 Hartree
33	C3 Ryd(3s)	0.000595819	1.029507674 Hartree
34	C3 Ryd(4s)	0.000060996	4.315724398 Hartree
35	C3 Val(2p)	1.048068116	0.006304375 Hartree
36	C3 Ryd(3p)	0.003210014	1.077414513 Hartree
37	C3 Val(2p)	1.072235074	0.016939789 Hartree
38	C3 Ryd(3p)	0.003158301	0.908636458 Hartree
39	C3 Val(2p)	0.996579400	-0.076142219 Hartree
40	C3 Ryd(3p)	0.002665941	0.712331032 Hartree
41	C3 Ryd(3d)	0.000875088	2.423914605 Hartree
42	C3 Ryd(3d)	0.000435432	1.936900836 Hartree
43	C3 Ryd(3d)	0.000745532	1.994757525 Hartree
44	C3 Ryd(3d)	0.000795551	2.410502335 Hartree
45	C3 Ryd(3d)	0.000552702	2.244706281 Hartree
46	C4 Cor(1s)	1.999996528	-10.168582173 Hartree
47	C4 Val(2s)	0.958841829	-0.070455431 Hartree
48	C4 Ryd(3s)	0.000683314	1.087367532 Hartree
49	C4 Ryd(4s)	0.000062746	4.207812967 Hartree
50	C4 Val(2p)	1.060346530	0.009385897 Hartree
51	C4 Ryd(3p)	0.003094438	0.904717765 Hartree
52	C4 Val(2p)	1.168220047	-0.005318077 Hartree
53	C4 Ryd(3p)	0.003197599	0.893216269 Hartree
54	C4 Val(2p)	1.029374898	-0.083536864 Hartree
55	C4 Ryd(3p)	0.001920625	0.646023384 Hartree
56	C4 Ryd(3d)	0.001136196	2.371539814 Hartree
57	C4 Ryd(3d)	0.000339543	1.940539784 Hartree
58	C4 Ryd(3d)	0.000613866	1.906942315 Hartree
59	C4 Ryd(3d)	0.000826825	2.345076912 Hartree
60	C4 Ryd(3d)	0.000754615	2.208526763 Hartree
61	C5 Cor(1s)	1.999994145	-10.177717186 Hartree
62	C5 Val(2s)	1.039969187	-0.147392466 Hartree
63	C5 Ryd(3s)	0.000550140	1.426168088 Hartree
64	C5 Ryd(4s)	0.000038238	4.345645726 Hartree
65	C5 Val(2p)	1.072341698	-0.035438236 Hartree
66	C5 Ryd(3p)	0.001534307	0.629073353 Hartree
67	C5 Val(2p)	1.136057546	-0.052368290 Hartree
68	C5 Ryd(3p)	0.002981214	0.710528266 Hartree
69	C5 Val(2p)	1.225211932	-0.070433569 Hartree
70	C5 Ryd(3p)	0.001911855	0.803009534 Hartree
71	C5 Ryd(3d)	0.000520321	2.103565012 Hartree
72	C5 Ryd(3d)	0.000711280	1.971717627 Hartree
73	C5 Ryd(3d)	0.001031378	2.119096462 Hartree
74	C5 Ryd(3d)	0.000881881	2.252264602 Hartree
75	C5 Ryd(3d)	0.001006004	2.137974959 Hartree
76	C6 Cor(1s)	1.999994251	-10.175075487 Hartree
77	C6 Val(2s)	1.038919788	-0.150267341 Hartree
78	C6 Ryd(3s)	0.000542984	1.447263525 Hartree
79	C6 Ryd(4s)	0.000039555	4.298715754 Hartree
80	C6 Val(2p)	1.186674803	-0.060512347 Hartree
81	C6 Ryd(3p)	0.003685334	0.821324210 Hartree
82	C6 Val(2p)	1.027131455	-0.032015215 Hartree
83	C6 Ryd(3p)	0.001301027	0.631663755 Hartree
84	C6 Val(2p)	1.194385879	-0.062627930 Hartree
85	C6 Ryd(3p)	0.001983268	0.745898921 Hartree
86	C6 Ryd(3d)	0.000554563	2.114650330 Hartree
87	C6 Ryd(3d)	0.000347991	1.965888294 Hartree
88	C6 Ryd(3d)	0.000469003	2.041301575 Hartree
89	C6 Ryd(3d)	0.001137335	2.167585897 Hartree
90	C6 Ryd(3d)	0.001547392	2.211858754 Hartree
91	H7 Val(1s)	0.760830121	0.115315269 Hartree
92	H7 Ryd(2s)	0.001201558	0.660241984 Hartree
93	H8 Val(1s)	0.769237749	0.108374941 Hartree
94	H8 Ryd(2s)	0.001706676	0.681099703 Hartree
95	H9 Val(1s)	0.760659788	0.104288574 Hartree
96	H9 Ryd(2s)	0.001655907	0.680603093 Hartree
97	H10 Val(1s)	0.755463106	0.110648181 Hartree
98	H10 Ryd(2s)	0.001267522	0.667690956 Hartree
99	H11 Val(1s)	0.776075522	0.114274100 Hartree
100	H11 Ryd(2s)	0.001333562	0.629036855 Hartree
101	C12 Cor(1s)	1.999994476	-10.174072292 Hartree
102	C12 Val(2s)	1.101505845	-0.171717244 Hartree
103	C12 Ryd(3s)	0.000231305	1.300881750 Hartree
104	C12 Ryd(4s)	0.000024230	4.259480353 Hartree
105	C12 Val(2p)	1.094281116	-0.044358603 Hartree
106	C12 Ryd(3p)	0.000779801	0.543768107 Hartree
107	C12 Val(2p)	1.249453404	-0.076620915 Hartree
108	C12 Ryd(3p)	0.002632309	0.699258680 Hartree
109	C12 Val(2p)	1.237182642	-0.077706562 Hartree
110	C12 Ryd(3p)	0.000205648	0.650886357 Hartree
111	C12 Ryd(3d)	0.000675825	2.090760165 Hartree
112	C12 Ryd(3d)	0.000698188	1.935100562 Hartree
113	C12 Ryd(3d)	0.001051497	2.035431841 Hartree
114	C12 Ryd(3d)	0.000889311	2.204331978 Hartree
115	C12 Ryd(3d)	0.000881437	2.110048831 Hartree
116	H13 Val(1s)	0.763136913	0.098332016 Hartree
117	H13 Ryd(2s)	0.001268388	0.675912001 Hartree
118	H14 Val(1s)	0.763736877	0.098498844 Hartree
119	H14 Ryd(2s)	0.001276940	0.678793993 Hartree
120	H15 Val(1s)	0.762460323	0.108033775 Hartree
121	H15 Ryd(2s)	0.000949325	0.676901113 Hartree
122	H16 Val(1s)	0.760301503	0.101298365 Hartree
123	H16 Ryd(2s)	0.001772827	0.686353672 Hartree
124	H17 Val(1s)	0.757746691	0.106140443 Hartree
125	H17 Ryd(2s)	0.001490268	0.679972016 Hartree
126	H18 Val(1s)	0.768864122	0.108092665 Hartree
127	H18 Ryd(2s)	0.001682589	0.681126843 Hartree
128	H19 Val(1s)	0.760409589	0.114788703 Hartree
129	H19 Ryd(2s)	0.001239331	0.659930109 Hartree

Natural Hybrid Orbitals

Display Range		- / 129
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994216	-10.175587957 Hartree
2	CR(1)C2 s(100.00%)	1.999994147	-10.178348111 Hartree
3	CR(1)C3 s(100.00%)	1.999996670	-10.179975496 Hartree
4	CR(1)C4 s(100.00%)	1.999996528	-10.168582173 Hartree
5	CR(1)C5 s(100.00%)	1.999994145	-10.177717186 Hartree
6	CR(1)C6 s(100.00%)	1.999994251	-10.175075487 Hartree
7	CR(1)C12 s(100.00%)	1.999994476	-10.174072292 Hartree
8	BD(1)C1(C2) 1s(26.87%)p2.72(73.08%)d0.00(0.05%)	0.988537409	-0.045792217 Hartree
9	BD(1)C2(C1) 2s(27.67%)p2.61(72.28%)d0.00(0.05%)	1.007758354	-0.051192810 Hartree
10	BD(1)C1(C6) 1s(27.10%)p2.69(72.85%)d0.00(0.05%)	1.001446621	-0.049259600 Hartree
11	BD(1)C6(C1) 6s(27.04%)p2.70(72.91%)d0.00(0.05%)	0.999548758	-0.048508874 Hartree
12	BD(1)C1(H18) 1s(22.55%)p3.43(77.36%)d0.00(0.09%)	1.227561002	-0.097926046 Hartree
13	BD(1)H18(C1) 18s(100.00%)	0.768857962	0.109745064 Hartree
14	BD(1)C1(H19) 1s(23.43%)p3.26(76.48%)d0.00(0.09%)	1.233183965	-0.096837779 Hartree
15	BD(1)H19(C1) 19s(100.00%)	0.760407515	0.115753490 Hartree
16	BD(1)C2(C3) 2s(27.71%)p2.61(72.23%)d0.00(0.06%)	1.004637719	-0.038759854 Hartree
17	BD(1)C3(C2) 3s(30.61%)p2.27(69.34%)d0.00(0.05%)	0.997822747	-0.032444802 Hartree
18	BD(1)C2(H16) 2s(22.02%)p3.54(77.89%)d0.00(0.09%)	1.229711542	-0.103369781 Hartree
19	BD(1)H16(C2) 16s(100.00%)	0.760292352	0.103320135 Hartree
20	BD(1)C2(H17) 2s(22.58%)p3.42(77.33%)d0.00(0.08%)	1.232692013	-0.100962332 Hartree
21	BD(1)H17(C2) 17s(100.00%)	0.757741545	0.107657150 Hartree
22	BD(1)C3(C4) 3s(38.08%)p1.62(61.86%)d0.00(0.06%)	1.014333062	0.047114537 Hartree
23	BD(1)C4(C3) 4s(39.08%)p1.56(60.84%)d0.00(0.07%)	0.985928763	0.063290613 Hartree
24	BD(2)C3(C4) 3s(0.00%)p1.00(99.92%)d0.00(0.07%)	0.996512481	-0.076973927 Hartree
25	BD(2)C4(C3) 4s(0.00%)p1.00(99.92%)d0.00(0.07%)	1.029332703	-0.084616382 Hartree
26	BD(1)C3(C12) 3s(31.23%)p2.20(68.72%)d0.00(0.05%)	1.003388442	-0.036750807 Hartree
27	BD(1)C12(C3) 12s(29.51%)p2.39(70.43%)d0.00(0.06%)	0.995260858	-0.038880963 Hartree
28	BD(1)C4(C5) 4s(32.70%)p2.06(67.24%)d0.00(0.06%)	0.987545771	-0.024463779 Hartree
29	BD(1)C5(C4) 5s(27.47%)p2.64(72.47%)d0.00(0.06%)	1.010103434	-0.038426104 Hartree
30	BD(1)C4(H11) 4s(28.15%)p2.55(71.77%)d0.00(0.08%)	1.219021015	-0.087605087 Hartree
31	BD(1)H11(C4) 11s(100.00%)	0.776070001	0.115743651 Hartree
32	BD(1)C5(C6) 5s(27.46%)p2.64(72.49%)d0.00(0.05%)	1.004643421	-0.050015966 Hartree
33	BD(1)C6(C5) 6s(26.85%)p2.72(73.10%)d0.00(0.05%)	0.992691634	-0.047053348 Hartree
34	BD(1)C5(H9) 5s(22.26%)p3.49(77.65%)d0.00(0.09%)	1.229846517	-0.101262759 Hartree
35	BD(1)H9(C5) 9s(100.00%)	0.760651596	0.106203268 Hartree
36	BD(1)C5(H10) 5s(22.79%)p3.38(77.12%)d0.00(0.08%)	1.233618929	-0.099200279 Hartree
37	BD(1)H10(C5) 10s(100.00%)	0.755460161	0.111803200 Hartree
38	BD(1)C6(H7) 6s(23.48%)p3.26(76.44%)d0.00(0.09%)	1.232896042	-0.096269013 Hartree
39	BD(1)H7(C6) 7s(100.00%)	0.760828131	0.116260834 Hartree
40	BD(1)C6(H8) 6s(22.59%)p3.42(77.32%)d0.00(0.09%)	1.227293140	-0.097374889 Hartree
41	BD(1)H8(C6) 8s(100.00%)	0.769231383	0.110054996 Hartree
42	BD(1)C12(H13) 12s(23.15%)p3.32(76.76%)d0.00(0.08%)	1.229204814	-0.105540018 Hartree
43	BD(1)H13(C12) 13s(100.00%)	0.763133591	0.099545054 Hartree
44	BD(1)C12(H14) 12s(23.19%)p3.31(76.73%)d0.00(0.08%)	1.229050133	-0.105688909 Hartree
45	BD(1)H14(C12) 14s(100.00%)	0.763733432	0.099734711 Hartree
46	BD(1)C12(H15) 12s(24.13%)p3.14(75.79%)d0.00(0.08%)	1.233390209	-0.103374064 Hartree
47	BD(1)H15(C12) 15s(100.00%)	0.762459820	0.108504857 Hartree
48	RY(1)C1 s(1.84%)p49.49(90.88%)d3.97(7.28%)	0.003778289	1.113186645 Hartree
49	RY(2)C1 s(3.71%)p19.48(72.25%)d6.48(24.04%)	0.001266469	1.033506684 Hartree
50	RY(3)C1 s(0.15%)p99.99(90.62%)d60.81(9.22%)	0.000714013	0.793634366 Hartree
51	RY(4)C1 s(78.86%)p0.08(6.08%)d0.19(15.05%)	0.000319463	1.671997074 Hartree
52	RY(5)C1 s(0.38%)p4.99(1.87%)d99.99(97.75%)	0.000201020	1.892958869 Hartree
53	RY(6)C1 s(2.67%)p2.51(6.70%)d33.97(90.64%)	0.000090466	2.148674089 Hartree
54	RY(7)C1 s(18.14%)p0.85(15.49%)d3.66(66.37%)	0.000080345	2.294232985 Hartree
55	RY(8)C1 s(8.54%)p0.43(3.64%)d10.29(87.82%)	0.000007351	2.133884870 Hartree
56	RY(9)C1 s(14.34%)p0.47(6.73%)d5.50(78.93%)	0.000005084	1.879540648 Hartree
57	RY(10)C1 s(71.42%)p0.08(5.96%)d0.32(22.62%)	0.000001223	3.500128683 Hartree
58	RY(1)C2 s(0.11%)p99.99(91.44%)d74.77(8.45%)	0.003186299	0.983768035 Hartree
59	RY(2)C2 s(5.45%)p14.06(76.62%)d3.29(17.93%)	0.001704861	1.094695092 Hartree
60	RY(3)C2 s(5.10%)p15.56(79.34%)d3.05(15.56%)	0.001004607	0.943595223 Hartree
61	RY(4)C2 s(15.77%)p0.14(2.21%)d5.20(82.02%)	0.000384522	1.915338232 Hartree
62	RY(5)C2 s(65.44%)p0.06(3.99%)d0.47(30.57%)	0.000230860	1.817703826 Hartree
63	RY(6)C2 s(6.63%)p1.86(12.33%)d12.23(81.04%)	0.000039558	2.037707530 Hartree
64	RY(7)C2 s(36.24%)p0.36(12.92%)d1.40(50.84%)	0.000019161	2.631208784 Hartree
65	RY(8)C2 s(12.02%)p0.08(0.96%)d7.24(87.01%)	0.000008910	2.274714921 Hartree
66	RY(9)C2 s(14.03%)p0.83(11.60%)d5.30(74.37%)	0.000005046	2.230914570 Hartree
67	RY(10)C2 s(39.24%)p0.23(8.84%)d1.32(51.93%)	0.000002057	2.663734513 Hartree
68	RY(1)C3 s(1.58%)p56.70(89.56%)d5.61(8.86%)	0.003629211	1.247717395 Hartree
69	RY(2)C3 s(2.72%)p31.70(86.36%)d4.01(10.92%)	0.003009251	0.936678968 Hartree
70	RY(3)C3 s(6.08%)p14.34(87.23%)d1.10(6.69%)	0.002752437	0.942535714 Hartree
71	RY(4)C3 s(13.11%)p0.06(0.77%)d6.57(86.12%)	0.000347300	2.234260797 Hartree
72	RY(5)C3 s(23.25%)p0.14(3.18%)d3.16(73.57%)	0.000222824	1.852962924 Hartree
73	RY(6)C3 s(50.35%)p0.09(4.47%)d0.90(45.18%)	0.000172589	2.225884423 Hartree
74	RY(7)C3 s(11.15%)p1.02(11.36%)d6.95(77.50%)	0.000073729	2.012111168 Hartree
75	RY(8)C3 s(6.95%)p1.89(13.11%)d11.50(79.94%)	0.000040087	1.872657324 Hartree
76	RY(9)C3 s(69.04%)p0.05(3.42%)d0.40(27.54%)	0.000010972	3.074856666 Hartree
77	RY(10)C3 s(15.84%)p0.04(0.69%)d5.27(83.46%)	0.000002025	2.646976335 Hartree
78	RY(1)C4 s(0.45%)p99.99(90.61%)d20.05(8.94%)	0.003895426	1.253041418 Hartree
79	RY(2)C4 s(2.71%)p31.38(84.99%)d4.54(12.30%)	0.001906125	0.818368837 Hartree
80	RY(3)C4 s(9.74%)p8.80(85.64%)d0.47(4.62%)	0.001288897	0.805873296 Hartree
81	RY(4)C4 s(70.47%)p0.08(5.83%)d0.34(23.70%)	0.000258842	1.475087421 Hartree
82	RY(5)C4 s(24.14%)p0.33(8.01%)d2.81(67.85%)	0.000130900	2.196241481 Hartree
83	RY(6)C4 s(0.39%)p32.36(12.62%)d99.99(86.99%)	0.000064472	1.833130789 Hartree
84	RY(7)C4 s(29.90%)p0.23(6.86%)d2.12(63.25%)	0.000021876	2.702817764 Hartree
85	RY(8)C4 s(7.48%)p0.23(1.71%)d12.14(90.81%)	0.000009960	2.093460149 Hartree
86	RY(9)C4 s(24.00%)p0.11(2.53%)d3.06(73.47%)	0.000006651	2.371902928 Hartree
87	RY(10)C4 s(30.79%)p0.05(1.43%)d2.20(67.78%)	0.000001668	2.945309581 Hartree
88	RY(1)C5 s(0.47%)p99.99(91.11%)d17.97(8.42%)	0.003095598	0.965426034 Hartree
89	RY(2)C5 s(3.51%)p22.06(77.45%)d5.42(19.04%)	0.001553338	1.054330875 Hartree
90	RY(3)C5 s(4.62%)p18.47(85.27%)d2.19(10.11%)	0.001161457	0.832446993 Hartree
91	RY(4)C5 s(6.41%)p0.33(2.12%)d14.28(91.48%)	0.000423388	1.934059035 Hartree
92	RY(5)C5 s(67.38%)p0.04(2.70%)d0.44(29.92%)	0.000212232	1.797771269 Hartree
93	RY(6)C5 s(19.62%)p0.26(5.04%)d3.84(75.34%)	0.000062866	2.439645764 Hartree
94	RY(7)C5 s(63.58%)p0.12(7.51%)d0.45(28.91%)	0.000012849	3.053529296 Hartree
95	RY(8)C5 s(6.43%)p0.14(0.87%)d14.42(92.70%)	0.000006527	2.203314047 Hartree
96	RY(9)C5 s(20.89%)p0.71(14.87%)d3.07(64.24%)	0.000005185	2.341701812 Hartree
97	RY(10)C5 s(7.10%)p1.87(13.32%)d11.20(79.58%)	0.000001239	1.860091054 Hartree
98	RY(1)C6 s(2.25%)p40.08(90.26%)d3.32(7.49%)	0.003690751	1.115274820 Hartree
99	RY(2)C6 s(3.59%)p20.09(72.07%)d6.79(24.35%)	0.001237788	1.035206753 Hartree
100	RY(3)C6 s(0.36%)p99.99(90.17%)d26.53(9.47%)	0.000666870	0.797830881 Hartree
101	RY(4)C6 s(75.54%)p0.08(5.81%)d0.25(18.65%)	0.000300403	1.705368831 Hartree
102	RY(5)C6 s(3.05%)p0.68(2.06%)d31.06(94.88%)	0.000199505	1.901961402 Hartree
103	RY(6)C6 s(10.61%)p0.89(9.49%)d7.53(79.90%)	0.000100638	2.215139108 Hartree
104	RY(7)C6 s(6.41%)p2.14(13.69%)d12.46(79.90%)	0.000080260	2.106332764 Hartree
105	RY(8)C6 s(6.51%)p0.52(3.41%)d13.85(90.09%)	0.000007390	1.919555938 Hartree
106	RY(9)C6 s(12.70%)p0.71(9.04%)d6.16(78.26%)	0.000006053	2.039664479 Hartree
107	RY(10)C6 s(79.03%)p0.05(4.23%)d0.21(16.74%)	0.000001145	3.593599328 Hartree
108	RY(1)H7 s(100.00%)	0.001203548	0.659296419 Hartree
109	RY(1)H8 s(100.00%)	0.001713043	0.679419647 Hartree
110	RY(1)H9 s(100.00%)	0.001664100	0.678688399 Hartree
111	RY(1)H10 s(100.00%)	0.001270468	0.666535937 Hartree
112	RY(1)H11 s(100.00%)	0.001339083	0.627567303 Hartree
113	RY(1)C12 s(0.01%)p99.99(92.60%)d99.99(7.39%)	0.002604015	0.821441492 Hartree
114	RY(2)C12 s(0.06%)p99.99(32.06%)d99.99(67.88%)	0.000598636	1.661898134 Hartree
115	RY(3)C12 s(39.40%)p1.48(58.24%)d0.06(2.36%)	0.000316725	0.908467315 Hartree
116	RY(4)C12 s(50.71%)p0.64(32.30%)d0.34(16.99%)	0.000031063	1.835596541 Hartree
117	RY(5)C12 s(9.68%)p4.09(39.63%)d5.24(50.69%)	0.000017694	1.541265816 Hartree
118	RY(6)C12 s(68.15%)p0.09(6.21%)d0.38(25.64%)	0.000009678	2.723902682 Hartree
119	RY(7)C12 s(5.82%)p1.34(7.78%)d14.84(86.40%)	0.000004654	2.182101289 Hartree
120	RY(8)C12 s(13.30%)p0.84(11.19%)d5.68(75.52%)	0.000002249	2.256636194 Hartree
121	RY(9)C12 s(6.26%)p2.63(16.44%)d12.35(77.30%)	0.000001073	1.773119911 Hartree
122	RY(10)C12 s(6.62%)p0.58(3.85%)d13.53(89.53%)	0.000000755	2.108599880 Hartree
123	RY(1)H13 s(100.00%)	0.001271710	0.674698963 Hartree
124	RY(1)H14 s(100.00%)	0.001280385	0.677558126 Hartree
125	RY(1)H15 s(100.00%)	0.000949827	0.676430031 Hartree
126	RY(1)H16 s(100.00%)	0.001781978	0.684331902 Hartree
127	RY(1)H17 s(100.00%)	0.001495414	0.678455310 Hartree
128	RY(1)H18 s(100.00%)	0.001688749	0.679474443 Hartree
129	RY(1)H19 s(100.00%)	0.001241405	0.658965322 Hartree

Natural Bond Orbitals

Display Range		- / 129
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994216	-10.175587957 Hartree
2	CR(1)C2	2	1.999994147	-10.178348111 Hartree
3	CR(1)C3	3	1.999996670	-10.179975496 Hartree
4	CR(1)C4	4	1.999996528	-10.168582173 Hartree
5	CR(1)C5	5	1.999994145	-10.177717186 Hartree
6	CR(1)C6	6	1.999994251	-10.175075487 Hartree
7	CR(1)C12	7	1.999994476	-10.174072292 Hartree
8	BD(1)C1-C2	8, 9	1.984197375	-0.496944291 Hartree
9	BD(1)C1-C6	10, 11	1.985665892	-0.496042909 Hartree
10	BD(1)C1-H18	12, 13	1.982103323	-0.447380234 Hartree
11	BD(1)C1-H19	14, 15	1.983146353	-0.450389581 Hartree
12	BD(1)C2-C3	16, 17	1.976732521	-0.509576287 Hartree
13	BD(1)C2-H16	18, 19	1.972232911	-0.448739303 Hartree
14	BD(1)C2-H17	20, 21	1.976531115	-0.450430671 Hartree
15	BD(1)C3-C4	22, 23	1.982071766	-0.590089686 Hartree
16	BD(2)C3-C4	24, 25	1.944214142	-0.243296027 Hartree
17	BD(1)C3-C12	26, 27	1.982767397	-0.517198904 Hartree
18	BD(1)C4-C5	28, 29	1.981727556	-0.510495419 Hartree
19	BD(1)C4-H11	30, 31	1.980084711	-0.458898807 Hartree
20	BD(1)C5-C6	32, 33	1.984333620	-0.495894243 Hartree
21	BD(1)C5-H9	34, 35	1.972281701	-0.447507860 Hartree
22	BD(1)C5-H10	36, 37	1.976154767	-0.449287732 Hartree
23	BD(1)C6-H7	38, 39	1.983169371	-0.450184122 Hartree
24	BD(1)C6-H8	40, 41	1.982173861	-0.447118284 Hartree
25	BD(1)C12-H13	42, 43	1.981748320	-0.456237922 Hartree
26	BD(1)C12-H14	44, 45	1.981933796	-0.456273394 Hartree
27	BD(1)C12-H15	46, 47	1.990534013	-0.458318815 Hartree
28	BD*(1)C1-C2		0.012098388	0.399959264 Hartree
29	BD*(1)C1-C6		0.015329486	0.398274436 Hartree
30	BD*(1)C1-H18		0.014315641	0.459199253 Hartree
31	BD*(1)C1-H19		0.010445127	0.469305292 Hartree
32	BD*(1)C2-C3		0.025727945	0.438371631 Hartree
33	BD*(1)C2-H16		0.017770982	0.448689657 Hartree
34	BD*(1)C2-H17		0.013902443	0.457125489 Hartree
35	BD*(1)C3-C4		0.018190059	0.700494836 Hartree
36	BD*(2)C3-C4		0.081631042	0.081705718 Hartree
37	BD*(1)C3-C12		0.015881902	0.441567135 Hartree
38	BD*(1)C4-C5		0.015921650	0.447605537 Hartree
39	BD*(1)C4-H11		0.015006306	0.487037372 Hartree
40	BD*(1)C5-C6		0.013001434	0.398824929 Hartree
41	BD*(1)C5-H9		0.018216412	0.452448369 Hartree
42	BD*(1)C5-H10		0.012924323	0.461890652 Hartree
43	BD*(1)C6-H7		0.010554802	0.470175943 Hartree
44	BD*(1)C6-H8		0.014350662	0.459798391 Hartree
45	BD*(1)C12-H13		0.010590085	0.450242959 Hartree
46	BD*(1)C12-H14		0.010849769	0.450319196 Hartree
47	BD*(1)C12-H15		0.005316016	0.463449608 Hartree
48	RY(1)C1	48	0.003778289	1.113186645 Hartree
49	RY(2)C1	49	0.001266469	1.033506684 Hartree
50	RY(3)C1	50	0.000714013	0.793634366 Hartree
51	RY(4)C1	51	0.000319463	1.671997074 Hartree
52	RY(5)C1	52	0.000201020	1.892958869 Hartree
53	RY(6)C1	53	0.000090466	2.148674089 Hartree
54	RY(7)C1	54	0.000080345	2.294232985 Hartree
55	RY(8)C1	55	0.000007351	2.133884870 Hartree
56	RY(9)C1	56	0.000005084	1.879540648 Hartree
57	RY(10)C1	57	0.000001223	3.500128683 Hartree
58	RY(1)C2	58	0.003186299	0.983768035 Hartree
59	RY(2)C2	59	0.001704861	1.094695092 Hartree
60	RY(3)C2	60	0.001004607	0.943595223 Hartree
61	RY(4)C2	61	0.000384522	1.915338232 Hartree
62	RY(5)C2	62	0.000230860	1.817703826 Hartree
63	RY(6)C2	63	0.000039558	2.037707530 Hartree
64	RY(7)C2	64	0.000019161	2.631208784 Hartree
65	RY(8)C2	65	0.000008910	2.274714921 Hartree
66	RY(9)C2	66	0.000005046	2.230914570 Hartree
67	RY(10)C2	67	0.000002057	2.663734513 Hartree
68	RY(1)C3	68	0.003629211	1.247717395 Hartree
69	RY(2)C3	69	0.003009251	0.936678968 Hartree
70	RY(3)C3	70	0.002752437	0.942535714 Hartree
71	RY(4)C3	71	0.000347300	2.234260797 Hartree
72	RY(5)C3	72	0.000222824	1.852962924 Hartree
73	RY(6)C3	73	0.000172589	2.225884423 Hartree
74	RY(7)C3	74	0.000073729	2.012111168 Hartree
75	RY(8)C3	75	0.000040087	1.872657324 Hartree
76	RY(9)C3	76	0.000010972	3.074856666 Hartree
77	RY(10)C3	77	0.000002025	2.646976335 Hartree
78	RY(1)C4	78	0.003895426	1.253041418 Hartree
79	RY(2)C4	79	0.001906125	0.818368837 Hartree
80	RY(3)C4	80	0.001288897	0.805873296 Hartree
81	RY(4)C4	81	0.000258842	1.475087421 Hartree
82	RY(5)C4	82	0.000130900	2.196241481 Hartree
83	RY(6)C4	83	0.000064472	1.833130789 Hartree
84	RY(7)C4	84	0.000021876	2.702817764 Hartree
85	RY(8)C4	85	0.000009960	2.093460149 Hartree
86	RY(9)C4	86	0.000006651	2.371902928 Hartree
87	RY(10)C4	87	0.000001668	2.945309581 Hartree
88	RY(1)C5	88	0.003095598	0.965426034 Hartree
89	RY(2)C5	89	0.001553338	1.054330875 Hartree
90	RY(3)C5	90	0.001161457	0.832446993 Hartree
91	RY(4)C5	91	0.000423388	1.934059035 Hartree
92	RY(5)C5	92	0.000212232	1.797771269 Hartree
93	RY(6)C5	93	0.000062866	2.439645764 Hartree
94	RY(7)C5	94	0.000012849	3.053529296 Hartree
95	RY(8)C5	95	0.000006527	2.203314047 Hartree
96	RY(9)C5	96	0.000005185	2.341701812 Hartree
97	RY(10)C5	97	0.000001239	1.860091054 Hartree
98	RY(1)C6	98	0.003690751	1.115274820 Hartree
99	RY(2)C6	99	0.001237788	1.035206753 Hartree
100	RY(3)C6	100	0.000666870	0.797830881 Hartree
101	RY(4)C6	101	0.000300403	1.705368831 Hartree
102	RY(5)C6	102	0.000199505	1.901961402 Hartree
103	RY(6)C6	103	0.000100638	2.215139108 Hartree
104	RY(7)C6	104	0.000080260	2.106332764 Hartree
105	RY(8)C6	105	0.000007390	1.919555938 Hartree
106	RY(9)C6	106	0.000006053	2.039664479 Hartree
107	RY(10)C6	107	0.000001145	3.593599328 Hartree
108	RY(1)H7	108	0.001203548	0.659296419 Hartree
109	RY(1)H8	109	0.001713043	0.679419647 Hartree
110	RY(1)H9	110	0.001664100	0.678688399 Hartree
111	RY(1)H10	111	0.001270468	0.666535937 Hartree
112	RY(1)H11	112	0.001339083	0.627567303 Hartree
113	RY(1)C12	113	0.002604015	0.821441492 Hartree
114	RY(2)C12	114	0.000598636	1.661898134 Hartree
115	RY(3)C12	115	0.000316725	0.908467315 Hartree
116	RY(4)C12	116	0.000031063	1.835596541 Hartree
117	RY(5)C12	117	0.000017694	1.541265816 Hartree
118	RY(6)C12	118	0.000009678	2.723902682 Hartree
119	RY(7)C12	119	0.000004654	2.182101289 Hartree
120	RY(8)C12	120	0.000002249	2.256636194 Hartree
121	RY(9)C12	121	0.000001073	1.773119911 Hartree
122	RY(10)C12	122	0.000000755	2.108599880 Hartree
123	RY(1)H13	123	0.001271710	0.674698963 Hartree
124	RY(1)H14	124	0.001280385	0.677558126 Hartree
125	RY(1)H15	125	0.000949827	0.676430031 Hartree
126	RY(1)H16	126	0.001781978	0.684331902 Hartree
127	RY(1)H17	127	0.001495414	0.678455310 Hartree
128	RY(1)H18	128	0.001688749	0.679474443 Hartree
129	RY(1)H19	129	0.001241405	0.658965322 Hartree

Quote