WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C7H16
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-276.399231066 Hartree
Dipole Moment	0.0543 Debye
Server	batch (116124)
CPU time	10.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	12.0449426	0.40177603801
b	0.7190934	0.02398637393
c	0.6991001	0.02331946923

Atom	Symbol	Charge
1	C	-0.441158
2	C	-0.246495
3	C	-0.245596
4	C	-0.252089
5	C	-0.245596
6	C	-0.246495
7	C	-0.441158
8	H	0.140860
9	H	0.140786
10	H	0.140786
11	H	0.129502
12	H	0.129502
13	H	0.125864
14	H	0.125864
15	H	0.126128
16	H	0.126128
17	H	0.125864
18	H	0.125864
19	H	0.129502
20	H	0.129502
21	H	0.140860
22	H	0.140786
23	H	0.140786

Display Range		- / 137
Orbital	Symmetry	Occupancy	Energy	Actions
1	B2	2	-10.17579 Hartree
2	A1	2	-10.17579 Hartree
3	A1	2	-10.17372 Hartree
4	B2	2	-10.17352 Hartree
5	A1	2	-10.17341 Hartree
6	B2	2	-10.16982 Hartree
7	A1	2	-10.16982 Hartree
8	A1	2	-0.80181 Hartree
9	B2	2	-0.77262 Hartree
10	A1	2	-0.72624 Hartree
11	B2	2	-0.66747 Hartree
12	A1	2	-0.60665 Hartree
13	A1	2	-0.57069 Hartree
14	B2	2	-0.57011 Hartree
15	B1	2	-0.47582 Hartree
16	A2	2	-0.44990 Hartree
17	A1	2	-0.42701 Hartree
18	B2	2	-0.41923 Hartree
19	B1	2	-0.41196 Hartree
20	B2	2	-0.39553 Hartree
21	A2	2	-0.37063 Hartree
22	A1	2	-0.36454 Hartree
23	A1	2	-0.35436 Hartree
24	B1	2	-0.33723 Hartree
25	B2	2	-0.33115 Hartree
26	A2	2	-0.31973 Hartree
27	A1	2	-0.31860 Hartree
28	B1	2	-0.31637 Hartree
29	B2	2	-0.29940 Hartree
30	A1	0	0.09196 Hartree
31	B2	0	0.10163 Hartree
32	B1	0	0.11969 Hartree
33	A1	0	0.12262 Hartree
34	A1	0	0.12991 Hartree
35	A2	0	0.15285 Hartree
36	B2	0	0.15494 Hartree
37	B2	0	0.17002 Hartree
38	A1	0	0.17310 Hartree
39	B1	0	0.18738 Hartree
40	B2	0	0.18919 Hartree
41	A2	0	0.19524 Hartree
42	A1	0	0.19606 Hartree
43	B1	0	0.20205 Hartree
44	B1	0	0.20702 Hartree
45	A2	0	0.21098 Hartree
46	A1	0	0.22510 Hartree
47	A1	0	0.24236 Hartree
48	B2	0	0.24465 Hartree
49	B2	0	0.27806 Hartree
50	A1	0	0.29763 Hartree
51	B2	0	0.29854 Hartree
52	A1	0	0.48884 Hartree
53	B2	0	0.49250 Hartree
54	A1	0	0.51257 Hartree
55	A2	0	0.55295 Hartree
56	B2	0	0.55654 Hartree
57	B1	0	0.55808 Hartree
58	B1	0	0.56883 Hartree
59	A1	0	0.59588 Hartree
60	A2	0	0.61338 Hartree
61	B2	0	0.61871 Hartree
62	A1	0	0.64763 Hartree
63	B2	0	0.67381 Hartree
64	B1	0	0.70257 Hartree
65	A1	0	0.70428 Hartree
66	A1	0	0.73706 Hartree
67	B2	0	0.75097 Hartree
68	A2	0	0.79982 Hartree
69	B2	0	0.81930 Hartree
70	B1	0	0.82389 Hartree
71	B1	0	0.84586 Hartree
72	A1	0	0.85485 Hartree
73	A2	0	0.87783 Hartree
74	A1	0	0.88861 Hartree
75	B2	0	0.89828 Hartree
76	B1	0	0.91115 Hartree
77	A1	0	0.91472 Hartree
78	A2	0	0.94038 Hartree
79	A1	0	0.94061 Hartree
80	B1	0	0.94438 Hartree
81	B2	0	0.95343 Hartree
82	A1	0	0.95452 Hartree
83	B2	0	0.96347 Hartree
84	A2	0	0.98363 Hartree
85	B2	0	0.98424 Hartree
86	A1	0	0.99041 Hartree
87	A1	0	1.00195 Hartree
88	B2	0	1.04518 Hartree
89	B1	0	1.19272 Hartree
90	B2	0	1.27292 Hartree
91	A1	0	1.38014 Hartree
92	A2	0	1.39943 Hartree
93	B2	0	1.44568 Hartree
94	A1	0	1.45563 Hartree
95	A1	0	1.48453 Hartree
96	B2	0	1.50923 Hartree
97	A1	0	1.59664 Hartree
98	B2	0	1.60355 Hartree
99	B1	0	1.72813 Hartree
100	B2	0	1.73383 Hartree
101	A2	0	1.84572 Hartree
102	A1	0	1.88292 Hartree
103	B2	0	1.90224 Hartree
104	B1	0	1.91408 Hartree
105	A1	0	1.92798 Hartree
106	A1	0	1.94378 Hartree
107	B2	0	1.97039 Hartree
108	A2	0	1.97501 Hartree
109	A1	0	1.97592 Hartree
110	B2	0	2.02833 Hartree
111	A1	0	2.03137 Hartree
112	B1	0	2.04181 Hartree
113	B2	0	2.11331 Hartree
114	A2	0	2.11892 Hartree
115	B1	0	2.22131 Hartree
116	A1	0	2.26108 Hartree
117	B1	0	2.26883 Hartree
118	A2	0	2.28999 Hartree
119	B2	0	2.33633 Hartree
120	A2	0	2.34641 Hartree
121	B1	0	2.37967 Hartree
122	B1	0	2.42789 Hartree
123	A2	0	2.44146 Hartree
124	A1	0	2.46174 Hartree
125	B2	0	2.56802 Hartree
126	A1	0	2.60243 Hartree
127	A1	0	2.64324 Hartree
128	B2	0	2.68249 Hartree
129	A1	0	2.80616 Hartree
130	B2	0	2.84327 Hartree
131	A1	0	4.11389 Hartree
132	B2	0	4.17265 Hartree
133	A1	0	4.25713 Hartree
134	B2	0	4.33707 Hartree
135	A1	0	4.39838 Hartree
136	B2	0	4.47562 Hartree
137	A1	0	4.57739 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.67365
2	C	-0.45378
3	C	-0.45276
4	C	-0.45071
5	C	-0.45276
6	C	-0.45378
7	C	-0.67365
8	H	0.23202
9	H	0.22422
10	H	0.22422
11	H	0.22613
12	H	0.22613
13	H	0.22416
14	H	0.22416
15	H	0.22450
16	H	0.22450
17	H	0.22416
18	H	0.22416
19	H	0.22613
20	H	0.22613
21	H	0.23202
22	H	0.22422
23	H	0.22422

Display Range		- / 137
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997212	-10.169801267 Hartree
2	C1 Val(2s)	1.106205348	-0.176119383 Hartree
3	C1 Ryd(3s)	0.000276121	1.280603207 Hartree
4	C1 Ryd(4s)	0.000027621	4.255136670 Hartree
5	C1 Val(2p)	1.236056982	-0.070677145 Hartree
6	C1 Ryd(3p)	0.001032470	0.656825124 Hartree
7	C1 Val(2p)	1.133820782	-0.052587969 Hartree
8	C1 Ryd(3p)	0.001363572	0.635047536 Hartree
9	C1 Val(2p)	1.189444313	-0.061798199 Hartree
10	C1 Ryd(3p)	0.001185639	0.641786884 Hartree
11	C1 Ryd(3d)	0.000089721	1.822050242 Hartree
12	C1 Ryd(3d)	0.001621939	2.186567463 Hartree
13	C1 Ryd(3d)	0.001114628	2.217708195 Hartree
14	C1 Ryd(3d)	0.001322316	2.206609004 Hartree
15	C1 Ryd(3d)	0.000095177	1.807589752 Hartree
16	C2 Cor(1s)	1.999997167	-10.175759438 Hartree
17	C2 Val(2s)	1.040255096	-0.152432577 Hartree
18	C2 Ryd(3s)	0.000738372	1.393148835 Hartree
19	C2 Ryd(4s)	0.000041505	4.334344961 Hartree
20	C2 Val(2p)	1.233660727	-0.068216610 Hartree
21	C2 Ryd(3p)	0.002701388	0.813058151 Hartree
22	C2 Val(2p)	1.029204942	-0.031570540 Hartree
23	C2 Ryd(3p)	0.001469313	0.689693837 Hartree
24	C2 Val(2p)	1.140602958	-0.051511976 Hartree
25	C2 Ryd(3p)	0.000986223	0.654568431 Hartree
26	C2 Ryd(3d)	0.000200305	1.880815511 Hartree
27	C2 Ryd(3d)	0.001788314	2.205258176 Hartree
28	C2 Ryd(3d)	0.000767311	2.279658912 Hartree
29	C2 Ryd(3d)	0.001194688	2.248015149 Hartree
30	C2 Ryd(3d)	0.000169273	1.872122878 Hartree
31	C3 Cor(1s)	1.999997234	-10.173497913 Hartree
32	C3 Val(2s)	1.036130077	-0.147165095 Hartree
33	C3 Ryd(3s)	0.000861342	1.426676153 Hartree
34	C3 Ryd(4s)	0.000042560	4.326440599 Hartree
35	C3 Val(2p)	1.232943920	-0.068999353 Hartree
36	C3 Ryd(3p)	0.002849109	0.858753578 Hartree
37	C3 Val(2p)	1.031263533	-0.030556630 Hartree
38	C3 Ryd(3p)	0.002160549	0.759125212 Hartree
39	C3 Val(2p)	1.141141354	-0.050600350 Hartree
40	C3 Ryd(3p)	0.001245376	0.686662316 Hartree
41	C3 Ryd(3d)	0.000196547	1.892405637 Hartree
42	C3 Ryd(3d)	0.001809456	2.205008437 Hartree
43	C3 Ryd(3d)	0.000776058	2.288750543 Hartree
44	C3 Ryd(3d)	0.001171424	2.266573219 Hartree
45	C3 Ryd(3d)	0.000175246	1.877193682 Hartree
46	C4 Cor(1s)	1.999997218	-10.173580936 Hartree
47	C4 Val(2s)	1.034095622	-0.145958583 Hartree
48	C4 Ryd(3s)	0.000816758	1.445944479 Hartree
49	C4 Ryd(4s)	0.000041106	4.330867215 Hartree
50	C4 Val(2p)	1.233128334	-0.069222496 Hartree
51	C4 Ryd(3p)	0.002945260	0.869269772 Hartree
52	C4 Val(2p)	1.031039242	-0.029712506 Hartree
53	C4 Ryd(3p)	0.002022641	0.766996678 Hartree
54	C4 Val(2p)	1.141245720	-0.050498995 Hartree
55	C4 Ryd(3p)	0.001274450	0.690762924 Hartree
56	C4 Ryd(3d)	0.000197372	1.895838309 Hartree
57	C4 Ryd(3d)	0.001804513	2.205474599 Hartree
58	C4 Ryd(3d)	0.000759369	2.295851030 Hartree
59	C4 Ryd(3d)	0.001168046	2.273481879 Hartree
60	C4 Ryd(3d)	0.000176522	1.878623120 Hartree
61	C5 Cor(1s)	1.999997234	-10.173497913 Hartree
62	C5 Val(2s)	1.036130077	-0.147165095 Hartree
63	C5 Ryd(3s)	0.000861342	1.426676153 Hartree
64	C5 Ryd(4s)	0.000042560	4.326440600 Hartree
65	C5 Val(2p)	1.232943920	-0.068999353 Hartree
66	C5 Ryd(3p)	0.002849109	0.858753578 Hartree
67	C5 Val(2p)	1.031263533	-0.030556630 Hartree
68	C5 Ryd(3p)	0.002160549	0.759125212 Hartree
69	C5 Val(2p)	1.141141354	-0.050600350 Hartree
70	C5 Ryd(3p)	0.001245376	0.686662316 Hartree
71	C5 Ryd(3d)	0.000196547	1.892405637 Hartree
72	C5 Ryd(3d)	0.001809456	2.205008437 Hartree
73	C5 Ryd(3d)	0.000776058	2.288750543 Hartree
74	C5 Ryd(3d)	0.001171424	2.266573219 Hartree
75	C5 Ryd(3d)	0.000175246	1.877193682 Hartree
76	C6 Cor(1s)	1.999997167	-10.175759438 Hartree
77	C6 Val(2s)	1.040255096	-0.152432577 Hartree
78	C6 Ryd(3s)	0.000738372	1.393148835 Hartree
79	C6 Ryd(4s)	0.000041505	4.334344961 Hartree
80	C6 Val(2p)	1.233660727	-0.068216610 Hartree
81	C6 Ryd(3p)	0.002701388	0.813058151 Hartree
82	C6 Val(2p)	1.029204942	-0.031570540 Hartree
83	C6 Ryd(3p)	0.001469313	0.689693837 Hartree
84	C6 Val(2p)	1.140602958	-0.051511976 Hartree
85	C6 Ryd(3p)	0.000986223	0.654568431 Hartree
86	C6 Ryd(3d)	0.000200305	1.880815511 Hartree
87	C6 Ryd(3d)	0.001788314	2.205258176 Hartree
88	C6 Ryd(3d)	0.000767311	2.279658912 Hartree
89	C6 Ryd(3d)	0.001194688	2.248015149 Hartree
90	C6 Ryd(3d)	0.000169273	1.872122878 Hartree
91	C7 Cor(1s)	1.999997212	-10.169801267 Hartree
92	C7 Val(2s)	1.106205348	-0.176119383 Hartree
93	C7 Ryd(3s)	0.000276121	1.280603207 Hartree
94	C7 Ryd(4s)	0.000027621	4.255136670 Hartree
95	C7 Val(2p)	1.236056982	-0.070677145 Hartree
96	C7 Ryd(3p)	0.001032470	0.656825124 Hartree
97	C7 Val(2p)	1.133820782	-0.052587969 Hartree
98	C7 Ryd(3p)	0.001363572	0.635047536 Hartree
99	C7 Val(2p)	1.189444313	-0.061798199 Hartree
100	C7 Ryd(3p)	0.001185639	0.641786884 Hartree
101	C7 Ryd(3d)	0.000089721	1.822050242 Hartree
102	C7 Ryd(3d)	0.001621939	2.186567463 Hartree
103	C7 Ryd(3d)	0.001114628	2.217708195 Hartree
104	C7 Ryd(3d)	0.001322316	2.206609004 Hartree
105	C7 Ryd(3d)	0.000095177	1.807589752 Hartree
106	H8 Val(1s)	0.767185741	0.108534297 Hartree
107	H8 Ryd(2s)	0.000795090	0.662326632 Hartree
108	H9 Val(1s)	0.774715792	0.103920033 Hartree
109	H9 Ryd(2s)	0.001063929	0.675604193 Hartree
110	H10 Val(1s)	0.774715792	0.103920033 Hartree
111	H10 Ryd(2s)	0.001063929	0.675604193 Hartree
112	H11 Val(1s)	0.772240268	0.107047376 Hartree
113	H11 Ryd(2s)	0.001627941	0.682772530 Hartree
114	H12 Val(1s)	0.772240268	0.107047376 Hartree
115	H12 Ryd(2s)	0.001627941	0.682772530 Hartree
116	H13 Val(1s)	0.774088698	0.104530917 Hartree
117	H13 Ryd(2s)	0.001747531	0.693706021 Hartree
118	H14 Val(1s)	0.774088698	0.104530917 Hartree
119	H14 Ryd(2s)	0.001747531	0.693706021 Hartree
120	H15 Val(1s)	0.773770396	0.104562297 Hartree
121	H15 Ryd(2s)	0.001729163	0.695344454 Hartree
122	H16 Val(1s)	0.773770396	0.104562297 Hartree
123	H16 Ryd(2s)	0.001729163	0.695344454 Hartree
124	H17 Val(1s)	0.774088698	0.104530917 Hartree
125	H17 Ryd(2s)	0.001747531	0.693706021 Hartree
126	H18 Val(1s)	0.774088698	0.104530917 Hartree
127	H18 Ryd(2s)	0.001747531	0.693706021 Hartree
128	H19 Val(1s)	0.772240268	0.107047376 Hartree
129	H19 Ryd(2s)	0.001627941	0.682772530 Hartree
130	H20 Val(1s)	0.772240268	0.107047376 Hartree
131	H20 Ryd(2s)	0.001627941	0.682772530 Hartree
132	H21 Val(1s)	0.767185741	0.108534297 Hartree
133	H21 Ryd(2s)	0.000795090	0.662326632 Hartree
134	H22 Val(1s)	0.774715792	0.103920033 Hartree
135	H22 Ryd(2s)	0.001063929	0.675604193 Hartree
136	H23 Val(1s)	0.774715792	0.103920033 Hartree
137	H23 Ryd(2s)	0.001063929	0.675604193 Hartree

Display Range		- / 137
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997212	-10.169801267 Hartree
2	CR(1)C2 s(100.00%)	1.999997167	-10.175759438 Hartree
3	CR(1)C3 s(100.00%)	1.999997234	-10.173497913 Hartree
4	CR(1)C4 s(100.00%)	1.999997218	-10.173580936 Hartree
5	CR(1)C5 s(100.00%)	1.999997234	-10.173497913 Hartree
6	CR(1)C6 s(100.00%)	1.999997167	-10.175759438 Hartree
7	CR(1)C7 s(100.00%)	1.999997212	-10.169801267 Hartree
8	BD(1)C1(C2) 1s(28.86%)p2.46(71.09%)d0.00(0.05%)	0.992797905	-0.047476217 Hartree
9	BD(1)C2(C1) 2s(27.27%)p2.67(72.68%)d0.00(0.05%)	1.003963029	-0.050342679 Hartree
10	BD(1)C1(H21) 1s(23.90%)p3.18(76.01%)d0.00(0.09%)	1.228392415	-0.098471807 Hartree
11	BD(1)H21(C1) 21s(100.00%)	0.767185641	0.108745104 Hartree
12	BD(1)C1(H22) 1s(23.61%)p3.23(76.30%)d0.00(0.09%)	1.224502620	-0.099125511 Hartree
13	BD(1)H22(C1) 22s(100.00%)	0.774714476	0.104681424 Hartree
14	BD(1)C1(H23) 1s(23.61%)p3.23(76.30%)d0.00(0.09%)	1.224502620	-0.099125511 Hartree
15	BD(1)H23(C1) 23s(100.00%)	0.774714476	0.104681424 Hartree
16	BD(1)C2(C3) 2s(27.67%)p2.61(72.28%)d0.00(0.05%)	0.995986201	-0.044662562 Hartree
17	BD(1)C3(C2) 3s(27.69%)p2.61(72.26%)d0.00(0.05%)	1.002270350	-0.045532430 Hartree
18	BD(1)C2(H19) 2s(22.55%)p3.43(77.36%)d0.00(0.09%)	1.223974984	-0.095748113 Hartree
19	BD(1)H19(C2) 19s(100.00%)	0.772234496	0.108647960 Hartree
20	BD(1)C2(H20) 2s(22.55%)p3.43(77.36%)d0.00(0.09%)	1.223974984	-0.095748113 Hartree
21	BD(1)H20(C2) 20s(100.00%)	0.772234496	0.108647960 Hartree
22	BD(1)C3(C4) 3s(27.73%)p2.60(72.22%)d0.00(0.05%)	0.997107112	-0.042521978 Hartree
23	BD(1)C4(C3) 4s(27.73%)p2.60(72.22%)d0.00(0.05%)	0.998509746	-0.042917400 Hartree
24	BD(1)C3(H17) 3s(22.30%)p3.48(77.60%)d0.00(0.09%)	1.222940451	-0.096394899 Hartree
25	BD(1)H17(C3) 17s(100.00%)	0.774081306	0.106328828 Hartree
26	BD(1)C3(H18) 3s(22.30%)p3.48(77.60%)d0.00(0.09%)	1.222940451	-0.096394899 Hartree
27	BD(1)H18(C3) 18s(100.00%)	0.774081306	0.106328828 Hartree
28	BD(1)C4(C5) 4s(27.73%)p2.60(72.22%)d0.00(0.05%)	0.998509746	-0.042917400 Hartree
29	BD(1)C5(C4) 5s(27.73%)p2.60(72.22%)d0.00(0.05%)	0.997107112	-0.042521978 Hartree
30	BD(1)C4(H15) 4s(22.29%)p3.48(77.62%)d0.00(0.09%)	1.223132316	-0.096574802 Hartree
31	BD(1)H15(C4) 15s(100.00%)	0.773763109	0.106347946 Hartree
32	BD(1)C4(H16) 4s(22.29%)p3.48(77.62%)d0.00(0.09%)	1.223132316	-0.096574802 Hartree
33	BD(1)H16(C4) 16s(100.00%)	0.773763109	0.106347946 Hartree
34	BD(1)C5(C6) 5s(27.69%)p2.61(72.26%)d0.00(0.05%)	1.002270350	-0.045532430 Hartree
35	BD(1)C6(C5) 6s(27.67%)p2.61(72.28%)d0.00(0.05%)	0.995986201	-0.044662562 Hartree
36	BD(1)C5(H13) 5s(22.30%)p3.48(77.60%)d0.00(0.09%)	1.222940451	-0.096394899 Hartree
37	BD(1)H13(C5) 13s(100.00%)	0.774081306	0.106328828 Hartree
38	BD(1)C5(H14) 5s(22.30%)p3.48(77.60%)d0.00(0.09%)	1.222940451	-0.096394899 Hartree
39	BD(1)H14(C5) 14s(100.00%)	0.774081306	0.106328828 Hartree
40	BD(1)C6(C7) 6s(27.27%)p2.67(72.68%)d0.00(0.05%)	1.003963029	-0.050342679 Hartree
41	BD(1)C7(C6) 7s(28.86%)p2.46(71.09%)d0.00(0.05%)	0.992797905	-0.047476217 Hartree
42	BD(1)C6(H11) 6s(22.55%)p3.43(77.36%)d0.00(0.09%)	1.223974984	-0.095748113 Hartree
43	BD(1)H11(C6) 11s(100.00%)	0.772234496	0.108647960 Hartree
44	BD(1)C6(H12) 6s(22.55%)p3.43(77.36%)d0.00(0.09%)	1.223974984	-0.095748113 Hartree
45	BD(1)H12(C6) 12s(100.00%)	0.772234496	0.108647960 Hartree
46	BD(1)C7(H8) 7s(23.90%)p3.18(76.01%)d0.00(0.09%)	1.228392415	-0.098471807 Hartree
47	BD(1)H8(C7) 8s(100.00%)	0.767185641	0.108745104 Hartree
48	BD(1)C7(H9) 7s(23.61%)p3.23(76.30%)d0.00(0.09%)	1.224502620	-0.099125511 Hartree
49	BD(1)H9(C7) 9s(100.00%)	0.774714476	0.104681424 Hartree
50	BD(1)C7(H10) 7s(23.61%)p3.23(76.30%)d0.00(0.09%)	1.224502620	-0.099125511 Hartree
51	BD(1)H10(C7) 10s(100.00%)	0.774714476	0.104681424 Hartree
52	RY(1)C1 s(1.80%)p47.69(85.86%)d6.86(12.34%)	0.001958399	0.940255158 Hartree
53	RY(2)C1 s(0.00%)p1.00(79.26%)d0.26(20.74%)	0.001273376	0.996709852 Hartree
54	RY(3)C1 s(77.34%)p0.10(8.08%)d0.19(14.57%)	0.000137831	1.740477738 Hartree
55	RY(4)C1 s(11.91%)p7.26(86.46%)d0.14(1.63%)	0.000077059	0.690114360 Hartree
56	RY(5)C1 s(0.00%)p1.00(5.95%)d15.80(94.05%)	0.000008860	1.790851025 Hartree
57	RY(6)C1 s(13.59%)p0.77(10.44%)d5.59(75.97%)	0.000003731	1.779734118 Hartree
58	RY(7)C1 s(26.12%)p0.00(0.09%)d2.83(73.79%)	0.000000049	2.507958911 Hartree
59	RY(8)C1 s(0.00%)p1.00(14.90%)d5.71(85.10%)	0.000000516	1.872878098 Hartree
60	RY(9)C1 s(2.38%)p1.66(3.95%)d39.37(93.67%)	0.000000169	2.132454589 Hartree
61	RY(10)C1 s(66.87%)p0.08(5.30%)d0.42(27.83%)	0.000001077	3.241506578 Hartree
62	RY(1)C2 s(0.00%)p1.00(87.09%)d0.15(12.91%)	0.002794297	1.083081684 Hartree
63	RY(2)C2 s(9.72%)p8.10(78.75%)d1.19(11.53%)	0.001846337	0.991732169 Hartree
64	RY(3)C2 s(5.67%)p12.59(71.45%)d4.03(22.88%)	0.000819710	1.049064883 Hartree
65	RY(4)C2 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000200403	1.880287809 Hartree
66	RY(5)C2 s(37.85%)p0.16(5.95%)d1.48(56.20%)	0.000136492	2.418567870 Hartree
67	RY(6)C2 s(11.81%)p1.63(19.30%)d5.84(68.90%)	0.000051716	1.855377204 Hartree
68	RY(7)C2 s(57.64%)p0.32(18.21%)d0.42(24.15%)	0.000028582	1.479449021 Hartree
69	RY(8)C2 s(42.09%)p0.15(6.26%)d1.23(51.65%)	0.000002464	2.882241674 Hartree
70	RY(9)C2 s(0.00%)p1.00(13.02%)d6.68(86.98%)	0.000001136	1.931191591 Hartree
71	RY(10)C2 s(35.18%)p0.01(0.27%)d1.83(64.54%)	0.000000079	2.782460700 Hartree
72	RY(1)C3 s(0.00%)p1.00(87.89%)d0.14(12.11%)	0.003043869	1.111669744 Hartree
73	RY(2)C3 s(1.54%)p60.12(92.78%)d3.68(5.67%)	0.002273943	0.890415181 Hartree
74	RY(3)C3 s(19.90%)p3.27(64.99%)d0.76(15.11%)	0.001760842	1.077762990 Hartree
75	RY(4)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000196572	1.892326126 Hartree
76	RY(5)C3 s(34.86%)p0.03(1.00%)d1.84(64.14%)	0.000168463	2.383874155 Hartree
77	RY(6)C3 s(57.74%)p0.55(31.48%)d0.19(10.78%)	0.000046168	1.225639780 Hartree
78	RY(7)C3 s(2.31%)p2.34(5.40%)d39.97(92.29%)	0.000011546	2.175892186 Hartree
79	RY(8)C3 s(49.87%)p0.09(4.29%)d0.92(45.85%)	0.000005389	3.087306982 Hartree
80	RY(9)C3 s(0.00%)p1.00(12.23%)d7.17(87.77%)	0.000001244	1.947548112 Hartree
81	RY(10)C3 s(33.75%)p0.01(0.26%)d1.96(66.00%)	0.000000151	2.778676898 Hartree
82	RY(1)C4 s(0.00%)p1.00(88.32%)d0.13(11.68%)	0.003142797	1.113772147 Hartree
83	RY(2)C4 s(0.00%)p1.00(94.50%)d0.06(5.50%)	0.002109085	0.893659779 Hartree
84	RY(3)C4 s(18.00%)p3.67(66.13%)d0.88(15.87%)	0.001741145	1.068402526 Hartree
85	RY(4)C4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000197372	1.895838309 Hartree
86	RY(5)C4 s(36.57%)p0.03(1.23%)d1.70(62.20%)	0.000164051	2.390522546 Hartree
87	RY(6)C4 s(60.15%)p0.47(28.54%)d0.19(11.32%)	0.000059202	1.260353760 Hartree
88	RY(7)C4 s(0.00%)p1.00(5.57%)d16.96(94.43%)	0.000010547	2.165054725 Hartree
89	RY(8)C4 s(53.18%)p0.08(4.08%)d0.80(42.75%)	0.000004980	3.160503742 Hartree
90	RY(9)C4 s(0.00%)p1.00(11.81%)d7.47(88.19%)	0.000001573	1.956366073 Hartree
91	RY(10)C4 s(32.06%)p0.00(0.16%)d2.11(67.78%)	0.000000077	2.732228221 Hartree
92	RY(1)C5 s(0.00%)p1.00(87.89%)d0.14(12.11%)	0.003043869	1.111669744 Hartree
93	RY(2)C5 s(1.54%)p60.12(92.78%)d3.68(5.67%)	0.002273943	0.890415181 Hartree
94	RY(3)C5 s(19.90%)p3.27(64.99%)d0.76(15.11%)	0.001760842	1.077762990 Hartree
95	RY(4)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000196572	1.892326126 Hartree
96	RY(5)C5 s(34.86%)p0.03(1.00%)d1.84(64.14%)	0.000168463	2.383874155 Hartree
97	RY(6)C5 s(57.74%)p0.55(31.48%)d0.19(10.78%)	0.000046168	1.225639780 Hartree
98	RY(7)C5 s(2.31%)p2.34(5.40%)d39.97(92.29%)	0.000011546	2.175892186 Hartree
99	RY(8)C5 s(49.87%)p0.09(4.29%)d0.92(45.85%)	0.000005389	3.087306983 Hartree
100	RY(9)C5 s(0.00%)p1.00(12.23%)d7.17(87.77%)	0.000001244	1.947548112 Hartree
101	RY(10)C5 s(33.75%)p0.01(0.26%)d1.96(66.00%)	0.000000151	2.778676897 Hartree
102	RY(1)C6 s(0.00%)p1.00(87.09%)d0.15(12.91%)	0.002794297	1.083081684 Hartree
103	RY(2)C6 s(9.72%)p8.10(78.75%)d1.19(11.53%)	0.001846337	0.991732169 Hartree
104	RY(3)C6 s(5.67%)p12.59(71.45%)d4.03(22.88%)	0.000819710	1.049064883 Hartree
105	RY(4)C6 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000200403	1.880287809 Hartree
106	RY(5)C6 s(37.85%)p0.16(5.95%)d1.48(56.20%)	0.000136492	2.418567871 Hartree
107	RY(6)C6 s(11.81%)p1.63(19.30%)d5.84(68.90%)	0.000051716	1.855377204 Hartree
108	RY(7)C6 s(57.64%)p0.32(18.21%)d0.42(24.15%)	0.000028582	1.479449021 Hartree
109	RY(8)C6 s(42.09%)p0.15(6.26%)d1.23(51.65%)	0.000002464	2.882241672 Hartree
110	RY(9)C6 s(0.00%)p1.00(13.02%)d6.68(86.98%)	0.000001136	1.931191591 Hartree
111	RY(10)C6 s(35.18%)p0.01(0.27%)d1.83(64.54%)	0.000000079	2.782460702 Hartree
112	RY(1)C7 s(1.80%)p47.69(85.86%)d6.86(12.34%)	0.001958399	0.940255158 Hartree
113	RY(2)C7 s(0.00%)p1.00(79.26%)d0.26(20.74%)	0.001273376	0.996709852 Hartree
114	RY(3)C7 s(77.34%)p0.10(8.08%)d0.19(14.57%)	0.000137831	1.740477738 Hartree
115	RY(4)C7 s(11.91%)p7.26(86.46%)d0.14(1.63%)	0.000077059	0.690114360 Hartree
116	RY(5)C7 s(0.00%)p1.00(5.95%)d15.80(94.05%)	0.000008860	1.790851025 Hartree
117	RY(6)C7 s(13.59%)p0.77(10.44%)d5.59(75.97%)	0.000003731	1.779734118 Hartree
118	RY(7)C7 s(26.12%)p0.00(0.09%)d2.83(73.79%)	0.000000049	2.507958917 Hartree
119	RY(8)C7 s(0.00%)p1.00(14.90%)d5.71(85.10%)	0.000000516	1.872878098 Hartree
120	RY(9)C7 s(2.38%)p1.66(3.95%)d39.37(93.67%)	0.000000169	2.132454587 Hartree
121	RY(10)C7 s(66.87%)p0.08(5.30%)d0.42(27.83%)	0.000001077	3.241506574 Hartree
122	RY(1)H8 s(100.00%)	0.000795190	0.662115826 Hartree
123	RY(1)H9 s(100.00%)	0.001065246	0.674842803 Hartree
124	RY(1)H10 s(100.00%)	0.001065246	0.674842803 Hartree
125	RY(1)H11 s(100.00%)	0.001633713	0.681171947 Hartree
126	RY(1)H12 s(100.00%)	0.001633713	0.681171947 Hartree
127	RY(1)H13 s(100.00%)	0.001754923	0.691908110 Hartree
128	RY(1)H14 s(100.00%)	0.001754923	0.691908110 Hartree
129	RY(1)H15 s(100.00%)	0.001736449	0.693558805 Hartree
130	RY(1)H16 s(100.00%)	0.001736449	0.693558805 Hartree
131	RY(1)H17 s(100.00%)	0.001754923	0.691908110 Hartree
132	RY(1)H18 s(100.00%)	0.001754923	0.691908110 Hartree
133	RY(1)H19 s(100.00%)	0.001633713	0.681171947 Hartree
134	RY(1)H20 s(100.00%)	0.001633713	0.681171947 Hartree
135	RY(1)H21 s(100.00%)	0.000795190	0.662115826 Hartree
136	RY(1)H22 s(100.00%)	0.001065246	0.674842803 Hartree
137	RY(1)H23 s(100.00%)	0.001065246	0.674842803 Hartree

Display Range		- / 137
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	2097	1.999997212	-10.169801267 Hartree
2	CR(1)C2	2098	1.999997167	-10.175759438 Hartree
3	CR(1)C3	2099	1.999997234	-10.173497913 Hartree
4	CR(1)C4	2100	1.999997218	-10.173580936 Hartree
5	CR(1)C5	2101	1.999997234	-10.173497913 Hartree
6	CR(1)C6	2102	1.999997167	-10.175759438 Hartree
7	CR(1)C7	2103	1.999997212	-10.169801267 Hartree
8	BD(1)C1-C2	2104, 2105	1.990684190	-0.500531854 Hartree
9	BD(1)C1-H21	2106, 2107	1.990629831	-0.454390633 Hartree
10	BD(1)C1-H22	2108, 2109	1.991223725	-0.453916335 Hartree
11	BD(1)C1-H23	2110, 2111	1.991223725	-0.453916335 Hartree
12	BD(1)C2-C3	2112, 2113	1.985284691	-0.496225537 Hartree
13	BD(1)C2-H19	2114, 2115	1.981675845	-0.446770274 Hartree
14	BD(1)C2-H20	2116, 2117	1.981675845	-0.446770274 Hartree
15	BD(1)C3-C4	2118, 2119	1.984452504	-0.495711012 Hartree
16	BD(1)C3-H17	2120, 2121	1.981503002	-0.445508468 Hartree
17	BD(1)C3-H18	2122, 2123	1.981503002	-0.445508468 Hartree
18	BD(1)C4-C5	2124, 2125	1.984452504	-0.495711012 Hartree
19	BD(1)C4-H15	2126, 2127	1.981393048	-0.445446889 Hartree
20	BD(1)C4-H16	2128, 2129	1.981393048	-0.445446889 Hartree
21	BD(1)C5-C6	2130, 2131	1.985284691	-0.496225537 Hartree
22	BD(1)C5-H13	2132, 2133	1.981503002	-0.445508468 Hartree
23	BD(1)C5-H14	2134, 2135	1.981503002	-0.445508468 Hartree
24	BD(1)C6-C7	2136, 2137	1.990684190	-0.500531854 Hartree
25	BD(1)C6-H11	2138, 2139	1.981675845	-0.446770274 Hartree
26	BD(1)C6-H12	2140, 2141	1.981675845	-0.446770274 Hartree
27	BD(1)C7-H8	2142, 2143	1.990629831	-0.454390633 Hartree
28	BD(1)C7-H9	2144, 2145	1.991223725	-0.453916335 Hartree
29	BD(1)C7-H10	2146, 2147	1.991223725	-0.453916335 Hartree
30	BD*(1)C1-C2		0.006076744	0.402712958 Hartree
31	BD*(1)C1-H21		0.004948226	0.464663930 Hartree
32	BD*(1)C1-H22		0.007993371	0.459472247 Hartree
33	BD*(1)C1-H23		0.007993371	0.459472247 Hartree
34	BD*(1)C2-C3		0.012971861	0.406030545 Hartree
35	BD*(1)C2-H19		0.014533635	0.459670121 Hartree
36	BD*(1)C2-H20		0.014533635	0.459670121 Hartree
37	BD*(1)C3-C4		0.011164354	0.410271634 Hartree
38	BD*(1)C3-H17		0.015518755	0.455442397 Hartree
39	BD*(1)C3-H18		0.015518755	0.455442397 Hartree
40	BD*(1)C4-C5		0.011164354	0.410271634 Hartree
41	BD*(1)C4-H15		0.015502378	0.455220033 Hartree
42	BD*(1)C4-H16		0.015502378	0.455220033 Hartree
43	BD*(1)C5-C6		0.012971861	0.406030545 Hartree
44	BD*(1)C5-H13		0.015518755	0.455442397 Hartree
45	BD*(1)C5-H14		0.015518755	0.455442397 Hartree
46	BD*(1)C6-C7		0.006076744	0.402712958 Hartree
47	BD*(1)C6-H11		0.014533635	0.459670121 Hartree
48	BD*(1)C6-H12		0.014533635	0.459670121 Hartree
49	BD*(1)C7-H8		0.004948226	0.464663930 Hartree
50	BD*(1)C7-H9		0.007993371	0.459472247 Hartree
51	BD*(1)C7-H10		0.007993371	0.459472247 Hartree
52	RY(1)C1	2148	0.001958399	0.940255158 Hartree
53	RY(2)C1	2149	0.001273376	0.996709852 Hartree
54	RY(3)C1	2150	0.000137831	1.740477738 Hartree
55	RY(4)C1	2151	0.000077059	0.690114360 Hartree
56	RY(5)C1	2152	0.000008860	1.790851025 Hartree
57	RY(6)C1	2153	0.000003731	1.779734118 Hartree
58	RY(7)C1	2154	0.000000049	2.507958911 Hartree
59	RY(8)C1	2155	0.000000516	1.872878098 Hartree
60	RY(9)C1	2156	0.000000169	2.132454589 Hartree
61	RY(10)C1	2157	0.000001077	3.241506578 Hartree
62	RY(1)C2	2158	0.002794297	1.083081684 Hartree
63	RY(2)C2	2159	0.001846337	0.991732169 Hartree
64	RY(3)C2	2160	0.000819710	1.049064883 Hartree
65	RY(4)C2	2161	0.000200403	1.880287809 Hartree
66	RY(5)C2	2162	0.000136492	2.418567870 Hartree
67	RY(6)C2	2163	0.000051716	1.855377204 Hartree
68	RY(7)C2	2164	0.000028582	1.479449021 Hartree
69	RY(8)C2	2165	0.000002464	2.882241674 Hartree
70	RY(9)C2	2166	0.000001136	1.931191591 Hartree
71	RY(10)C2	2167	0.000000079	2.782460700 Hartree
72	RY(1)C3	2168	0.003043869	1.111669744 Hartree
73	RY(2)C3	2169	0.002273943	0.890415181 Hartree
74	RY(3)C3	2170	0.001760842	1.077762990 Hartree
75	RY(4)C3	2171	0.000196572	1.892326126 Hartree
76	RY(5)C3	2172	0.000168463	2.383874155 Hartree
77	RY(6)C3	2173	0.000046168	1.225639780 Hartree
78	RY(7)C3	2174	0.000011546	2.175892186 Hartree
79	RY(8)C3	2175	0.000005389	3.087306982 Hartree
80	RY(9)C3	2176	0.000001244	1.947548112 Hartree
81	RY(10)C3	2177	0.000000151	2.778676898 Hartree
82	RY(1)C4	2178	0.003142797	1.113772147 Hartree
83	RY(2)C4	2179	0.002109085	0.893659779 Hartree
84	RY(3)C4	2180	0.001741145	1.068402526 Hartree
85	RY(4)C4	2181	0.000197372	1.895838309 Hartree
86	RY(5)C4	2182	0.000164051	2.390522546 Hartree
87	RY(6)C4	2183	0.000059202	1.260353760 Hartree
88	RY(7)C4	2184	0.000010547	2.165054725 Hartree
89	RY(8)C4	2185	0.000004980	3.160503742 Hartree
90	RY(9)C4	2186	0.000001573	1.956366073 Hartree
91	RY(10)C4	2187	0.000000077	2.732228221 Hartree
92	RY(1)C5	2188	0.003043869	1.111669744 Hartree
93	RY(2)C5	2189	0.002273943	0.890415181 Hartree
94	RY(3)C5	2190	0.001760842	1.077762990 Hartree
95	RY(4)C5	2191	0.000196572	1.892326126 Hartree
96	RY(5)C5	2192	0.000168463	2.383874155 Hartree
97	RY(6)C5	2193	0.000046168	1.225639780 Hartree
98	RY(7)C5	2194	0.000011546	2.175892186 Hartree
99	RY(8)C5	2195	0.000005389	3.087306983 Hartree
100	RY(9)C5	2196	0.000001244	1.947548112 Hartree
101	RY(10)C5	2197	0.000000151	2.778676897 Hartree
102	RY(1)C6	2198	0.002794297	1.083081684 Hartree
103	RY(2)C6	2199	0.001846337	0.991732169 Hartree
104	RY(3)C6	2200	0.000819710	1.049064883 Hartree
105	RY(4)C6	2201	0.000200403	1.880287809 Hartree
106	RY(5)C6	2202	0.000136492	2.418567871 Hartree
107	RY(6)C6	2203	0.000051716	1.855377204 Hartree
108	RY(7)C6	2204	0.000028582	1.479449021 Hartree
109	RY(8)C6	2205	0.000002464	2.882241672 Hartree
110	RY(9)C6	2206	0.000001136	1.931191591 Hartree
111	RY(10)C6	2207	0.000000079	2.782460702 Hartree
112	RY(1)C7	2208	0.001958399	0.940255158 Hartree
113	RY(2)C7	2209	0.001273376	0.996709852 Hartree
114	RY(3)C7	2210	0.000137831	1.740477738 Hartree
115	RY(4)C7	2211	0.000077059	0.690114360 Hartree
116	RY(5)C7	2212	0.000008860	1.790851025 Hartree
117	RY(6)C7	2213	0.000003731	1.779734118 Hartree
118	RY(7)C7	2214	0.000000049	2.507958917 Hartree
119	RY(8)C7	2215	0.000000516	1.872878098 Hartree
120	RY(9)C7	2216	0.000000169	2.132454587 Hartree
121	RY(10)C7	2217	0.000001077	3.241506574 Hartree
122	RY(1)H8	2218	0.000795190	0.662115826 Hartree
123	RY(1)H9	2219	0.001065246	0.674842803 Hartree
124	RY(1)H10	2220	0.001065246	0.674842803 Hartree
125	RY(1)H11	2221	0.001633713	0.681171947 Hartree
126	RY(1)H12	2222	0.001633713	0.681171947 Hartree
127	RY(1)H13	2223	0.001754923	0.691908110 Hartree
128	RY(1)H14	2224	0.001754923	0.691908110 Hartree
129	RY(1)H15	2225	0.001736449	0.693558805 Hartree
130	RY(1)H16	2226	0.001736449	0.693558805 Hartree
131	RY(1)H17	2227	0.001754923	0.691908110 Hartree
132	RY(1)H18	2228	0.001754923	0.691908110 Hartree
133	RY(1)H19	2229	0.001633713	0.681171947 Hartree
134	RY(1)H20	2230	0.001633713	0.681171947 Hartree
135	RY(1)H21	2231	0.000795190	0.662115826 Hartree
136	RY(1)H22	2232	0.001065246	0.674842803 Hartree
137	RY(1)H23	2233	0.001065246	0.674842803 Hartree

Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce