WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H14
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-237.083213479 Hartree
Dipole Moment	0.0565 Debye
Server	batch (116095)
CPU time	15.4 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.448422
2	C	-0.246079
3	C	-0.056905
4	C	-0.246079
5	C	-0.448422
6	H	0.141348
7	H	0.145471
8	H	0.140344
9	H	0.127232
10	H	0.126080
11	C	-0.453029
12	H	0.144033
13	H	0.136381
14	H	0.144033
15	H	0.113540
16	H	0.127232
17	H	0.126080
18	H	0.141348
19	H	0.140344
20	H	0.145471

Molecular Orbitals

Display Range		- / 118
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18102 Hartree
2	-	2	-10.17449 Hartree
3	-	2	-10.17448 Hartree
4	-	2	-10.16972 Hartree
5	-	2	-10.16972 Hartree
6	-	2	-10.16739 Hartree
7	-	2	-0.80680 Hartree
8	-	2	-0.74380 Hartree
9	-	2	-0.70358 Hartree
10	-	2	-0.64769 Hartree
11	-	2	-0.59322 Hartree
12	-	2	-0.54921 Hartree
13	-	2	-0.46156 Hartree
14	-	2	-0.44908 Hartree
15	-	2	-0.42618 Hartree
16	-	2	-0.41165 Hartree
17	-	2	-0.39179 Hartree
18	-	2	-0.38417 Hartree
19	-	2	-0.36969 Hartree
20	-	2	-0.35829 Hartree
21	-	2	-0.34586 Hartree
22	-	2	-0.33100 Hartree
23	-	2	-0.31365 Hartree
24	-	2	-0.30830 Hartree
25	-	2	-0.30318 Hartree
26	-	0	0.08560 Hartree
27	-	0	0.11929 Hartree
28	-	0	0.12224 Hartree
29	-	0	0.12826 Hartree
30	-	0	0.15253 Hartree
31	-	0	0.15412 Hartree
32	-	0	0.16413 Hartree
33	-	0	0.17399 Hartree
34	-	0	0.17494 Hartree
35	-	0	0.18250 Hartree
36	-	0	0.18600 Hartree
37	-	0	0.20303 Hartree
38	-	0	0.22695 Hartree
39	-	0	0.23245 Hartree
40	-	0	0.24649 Hartree
41	-	0	0.25184 Hartree
42	-	0	0.25376 Hartree
43	-	0	0.28414 Hartree
44	-	0	0.29276 Hartree
45	-	0	0.49413 Hartree
46	-	0	0.51207 Hartree
47	-	0	0.51226 Hartree
48	-	0	0.52959 Hartree
49	-	0	0.53306 Hartree
50	-	0	0.59014 Hartree
51	-	0	0.59019 Hartree
52	-	0	0.62995 Hartree
53	-	0	0.64105 Hartree
54	-	0	0.65350 Hartree
55	-	0	0.68248 Hartree
56	-	0	0.69817 Hartree
57	-	0	0.74355 Hartree
58	-	0	0.78907 Hartree
59	-	0	0.80816 Hartree
60	-	0	0.84718 Hartree
61	-	0	0.84823 Hartree
62	-	0	0.87261 Hartree
63	-	0	0.89025 Hartree
64	-	0	0.90160 Hartree
65	-	0	0.90174 Hartree
66	-	0	0.91058 Hartree
67	-	0	0.91877 Hartree
68	-	0	0.93280 Hartree
69	-	0	0.95124 Hartree
70	-	0	0.95301 Hartree
71	-	0	0.97254 Hartree
72	-	0	0.97676 Hartree
73	-	0	0.99252 Hartree
74	-	0	0.99719 Hartree
75	-	0	1.01083 Hartree
76	-	0	1.03573 Hartree
77	-	0	1.08014 Hartree
78	-	0	1.29084 Hartree
79	-	0	1.34087 Hartree
80	-	0	1.41056 Hartree
81	-	0	1.43191 Hartree
82	-	0	1.53796 Hartree
83	-	0	1.57772 Hartree
84	-	0	1.61541 Hartree
85	-	0	1.68140 Hartree
86	-	0	1.74169 Hartree
87	-	0	1.74887 Hartree
88	-	0	1.83546 Hartree
89	-	0	1.88181 Hartree
90	-	0	1.90318 Hartree
91	-	0	1.95185 Hartree
92	-	0	1.95925 Hartree
93	-	0	1.98696 Hartree
94	-	0	1.99973 Hartree
95	-	0	2.01602 Hartree
96	-	0	2.02534 Hartree
97	-	0	2.09903 Hartree
98	-	0	2.12497 Hartree
99	-	0	2.20157 Hartree
100	-	0	2.28001 Hartree
101	-	0	2.28909 Hartree
102	-	0	2.31099 Hartree
103	-	0	2.31900 Hartree
104	-	0	2.34502 Hartree
105	-	0	2.35938 Hartree
106	-	0	2.42921 Hartree
107	-	0	2.51585 Hartree
108	-	0	2.52724 Hartree
109	-	0	2.59631 Hartree
110	-	0	2.68603 Hartree
111	-	0	2.77384 Hartree
112	-	0	2.79597 Hartree
113	-	0	4.11750 Hartree
114	-	0	4.21440 Hartree
115	-	0	4.27087 Hartree
116	-	0	4.41087 Hartree
117	-	0	4.42400 Hartree
118	-	0	4.60024 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67459
2	C	-0.45486
3	C	-0.25270
4	C	-0.45486
5	C	-0.67459
6	H	0.23373
7	H	0.22439
8	H	0.22407
9	H	0.22977
10	H	0.22558
11	C	-0.67898
12	H	0.23087
13	H	0.22300
14	H	0.23087
15	H	0.23078
16	H	0.22977
17	H	0.22558
18	H	0.23373
19	H	0.22407
20	H	0.22439

Natural Atomic Orbitals

Display Range		- / 118
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997218	-10.169700805 Hartree
2	C1 Val(2s)	1.103876938	-0.174802257 Hartree
3	C1 Ryd(3s)	0.000266050	1.284517468 Hartree
4	C1 Ryd(4s)	0.000026892	4.255331257 Hartree
5	C1 Val(2p)	1.236185233	-0.070548584 Hartree
6	C1 Ryd(3p)	0.001036330	0.665864306 Hartree
7	C1 Val(2p)	1.198353230	-0.063764704 Hartree
8	C1 Ryd(3p)	0.001272428	0.652087285 Hartree
9	C1 Val(2p)	1.128085128	-0.051395842 Hartree
10	C1 Ryd(3p)	0.001308668	0.632168509 Hartree
11	C1 Ryd(3d)	0.001419443	2.146545112 Hartree
12	C1 Ryd(3d)	0.000292691	1.877494738 Hartree
13	C1 Ryd(3d)	0.001060319	2.195050315 Hartree
14	C1 Ryd(3d)	0.000468229	1.928769025 Hartree
15	C1 Ryd(3d)	0.000942542	2.111692253 Hartree
16	C2 Cor(1s)	1.999997162	-10.174455623 Hartree
17	C2 Val(2s)	1.036625012	-0.149631211 Hartree
18	C2 Ryd(3s)	0.000867476	1.432276918 Hartree
19	C2 Ryd(4s)	0.000039925	4.323267665 Hartree
20	C2 Val(2p)	1.232337581	-0.069442708 Hartree
21	C2 Ryd(3p)	0.003656689	0.862028575 Hartree
22	C2 Val(2p)	1.142830782	-0.053503747 Hartree
23	C2 Ryd(3p)	0.001188954	0.679692960 Hartree
24	C2 Val(2p)	1.031540482	-0.031023220 Hartree
25	C2 Ryd(3p)	0.001650346	0.708767339 Hartree
26	C2 Ryd(3d)	0.001615564	2.182969290 Hartree
27	C2 Ryd(3d)	0.000253641	1.918260553 Hartree
28	C2 Ryd(3d)	0.000751340	2.255306553 Hartree
29	C2 Ryd(3d)	0.000396372	1.956263785 Hartree
30	C2 Ryd(3d)	0.001110167	2.197497938 Hartree
31	C3 Cor(1s)	1.999997080	-10.180990833 Hartree
32	C3 Val(2s)	0.977463126	-0.129283489 Hartree
33	C3 Ryd(3s)	0.000853947	1.540501947 Hartree
34	C3 Ryd(4s)	0.000047860	4.371876664 Hartree
35	C3 Val(2p)	1.105055385	-0.046587265 Hartree
36	C3 Ryd(3p)	0.002307744	0.839846877 Hartree
37	C3 Val(2p)	1.120970697	-0.047088670 Hartree
38	C3 Ryd(3p)	0.002598638	0.822271825 Hartree
39	C3 Val(2p)	1.037220084	-0.035467642 Hartree
40	C3 Ryd(3p)	0.002245668	0.805767199 Hartree
41	C3 Ryd(3d)	0.001407398	2.215867289 Hartree
42	C3 Ryd(3d)	0.000342324	1.963911573 Hartree
43	C3 Ryd(3d)	0.000821365	2.273916271 Hartree
44	C3 Ryd(3d)	0.000409225	2.043961827 Hartree
45	C3 Ryd(3d)	0.000954942	2.224964425 Hartree
46	C4 Cor(1s)	1.999997162	-10.174455623 Hartree
47	C4 Val(2s)	1.036625012	-0.149631211 Hartree
48	C4 Ryd(3s)	0.000867476	1.432276918 Hartree
49	C4 Ryd(4s)	0.000039925	4.323267665 Hartree
50	C4 Val(2p)	1.232337581	-0.069442708 Hartree
51	C4 Ryd(3p)	0.003656689	0.862028575 Hartree
52	C4 Val(2p)	1.142830782	-0.053503747 Hartree
53	C4 Ryd(3p)	0.001188954	0.679692960 Hartree
54	C4 Val(2p)	1.031540482	-0.031023220 Hartree
55	C4 Ryd(3p)	0.001650346	0.708767339 Hartree
56	C4 Ryd(3d)	0.001615564	2.182969290 Hartree
57	C4 Ryd(3d)	0.000253641	1.918260553 Hartree
58	C4 Ryd(3d)	0.000751340	2.255306553 Hartree
59	C4 Ryd(3d)	0.000396372	1.956263785 Hartree
60	C4 Ryd(3d)	0.001110167	2.197497938 Hartree
61	C5 Cor(1s)	1.999997218	-10.169700805 Hartree
62	C5 Val(2s)	1.103876938	-0.174802257 Hartree
63	C5 Ryd(3s)	0.000266050	1.284517468 Hartree
64	C5 Ryd(4s)	0.000026892	4.255331255 Hartree
65	C5 Val(2p)	1.236185233	-0.070548584 Hartree
66	C5 Ryd(3p)	0.001036330	0.665864306 Hartree
67	C5 Val(2p)	1.198353230	-0.063764704 Hartree
68	C5 Ryd(3p)	0.001272428	0.652087285 Hartree
69	C5 Val(2p)	1.128085128	-0.051395842 Hartree
70	C5 Ryd(3p)	0.001308668	0.632168509 Hartree
71	C5 Ryd(3d)	0.001419443	2.146545112 Hartree
72	C5 Ryd(3d)	0.000292691	1.877494738 Hartree
73	C5 Ryd(3d)	0.001060319	2.195050315 Hartree
74	C5 Ryd(3d)	0.000468229	1.928769025 Hartree
75	C5 Ryd(3d)	0.000942542	2.111692253 Hartree
76	H6 Val(1s)	0.765473927	0.108429672 Hartree
77	H6 Ryd(2s)	0.000791182	0.663443135 Hartree
78	H7 Val(1s)	0.774764171	0.106603732 Hartree
79	H7 Ryd(2s)	0.000844375	0.710940944 Hartree
80	H8 Val(1s)	0.774840254	0.103086556 Hartree
81	H8 Ryd(2s)	0.001093239	0.677464264 Hartree
82	H9 Val(1s)	0.768756413	0.108743030 Hartree
83	H9 Ryd(2s)	0.001478186	0.695688714 Hartree
84	H10 Val(1s)	0.772631933	0.105107271 Hartree
85	H10 Ryd(2s)	0.001786772	0.689598436 Hartree
86	C11 Cor(1s)	1.999997180	-10.167363811 Hartree
87	C11 Val(2s)	1.098941287	-0.170119901 Hartree
88	C11 Ryd(3s)	0.000460156	1.366085139 Hartree
89	C11 Ryd(4s)	0.000023728	4.195745420 Hartree
90	C11 Val(2p)	1.111915961	-0.048766415 Hartree
91	C11 Ryd(3p)	0.000798311	0.573271633 Hartree
92	C11 Val(2p)	1.218073873	-0.066788428 Hartree
93	C11 Ryd(3p)	0.001898304	0.709818306 Hartree
94	C11 Val(2p)	1.240507975	-0.071706373 Hartree
95	C11 Ryd(3p)	0.002109510	0.747153340 Hartree
96	C11 Ryd(3d)	0.001197183	2.182172794 Hartree
97	C11 Ryd(3d)	0.000199025	1.859082208 Hartree
98	C11 Ryd(3d)	0.001492045	2.183899854 Hartree
99	C11 Ryd(3d)	0.000415422	1.979623433 Hartree
100	C11 Ryd(3d)	0.000951823	2.095387819 Hartree
101	H12 Val(1s)	0.768403936	0.110236135 Hartree
102	H12 Ryd(2s)	0.000729769	0.715123976 Hartree
103	H13 Val(1s)	0.775707738	0.100653145 Hartree
104	H13 Ryd(2s)	0.001296094	0.687281720 Hartree
105	H14 Val(1s)	0.768403936	0.110236135 Hartree
106	H14 Ryd(2s)	0.000729769	0.715123976 Hartree
107	H15 Val(1s)	0.766886978	0.109309257 Hartree
108	H15 Ryd(2s)	0.002337949	0.696548573 Hartree
109	H16 Val(1s)	0.768756413	0.108743030 Hartree
110	H16 Ryd(2s)	0.001478186	0.695688714 Hartree
111	H17 Val(1s)	0.772631933	0.105107271 Hartree
112	H17 Ryd(2s)	0.001786772	0.689598436 Hartree
113	H18 Val(1s)	0.765473927	0.108429672 Hartree
114	H18 Ryd(2s)	0.000791182	0.663443135 Hartree
115	H19 Val(1s)	0.774840254	0.103086556 Hartree
116	H19 Ryd(2s)	0.001093239	0.677464264 Hartree
117	H20 Val(1s)	0.774764171	0.106603732 Hartree
118	H20 Ryd(2s)	0.000844375	0.710940944 Hartree

Natural Hybrid Orbitals

Display Range		- / 118
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997218	-10.169700805 Hartree
2	CR(1)C2 s(100.00%)	1.999997162	-10.174455623 Hartree
3	CR(1)C3 s(100.00%)	1.999997080	-10.180990833 Hartree
4	CR(1)C4 s(100.00%)	1.999997162	-10.174455623 Hartree
5	CR(1)C5 s(100.00%)	1.999997218	-10.169700805 Hartree
6	CR(1)C11 s(100.00%)	1.999997180	-10.167363811 Hartree
7	BD(1)C1(C2) 1s(28.82%)p2.47(71.12%)d0.00(0.05%)	0.993182104	-0.047126129 Hartree
8	BD(1)C2(C1) 2s(27.26%)p2.67(72.69%)d0.00(0.05%)	1.004595403	-0.050773831 Hartree
9	BD(1)C1(H18) 1s(23.76%)p3.20(76.15%)d0.00(0.09%)	1.229150555	-0.098523809 Hartree
10	BD(1)H18(C1) 18s(100.00%)	0.765473863	0.108598568 Hartree
11	BD(1)C1(H19) 1s(23.54%)p3.24(76.37%)d0.00(0.09%)	1.224384612	-0.099579554 Hartree
12	BD(1)H19(C1) 19s(100.00%)	0.774838833	0.103876000 Hartree
13	BD(1)C1(H20) 1s(23.86%)p3.19(76.05%)d0.00(0.09%)	1.224429146	-0.098553418 Hartree
14	BD(1)H20(C1) 20s(100.00%)	0.774763464	0.107163125 Hartree
15	BD(1)C2(C3) 2s(28.04%)p2.56(71.91%)d0.00(0.05%)	0.993672604	-0.045524768 Hartree
16	BD(1)C3(C2) 3s(26.40%)p2.79(73.55%)d0.00(0.05%)	1.006107978	-0.048202570 Hartree
17	BD(1)C2(H16) 2s(22.43%)p3.45(77.48%)d0.00(0.09%)	1.225202885	-0.094343006 Hartree
18	BD(1)H16(C2) 16s(100.00%)	0.768752823	0.110005979 Hartree
19	BD(1)C2(H17) 2s(22.28%)p3.49(77.63%)d0.00(0.09%)	1.224252780	-0.096753355 Hartree
20	BD(1)H17(C2) 17s(100.00%)	0.772624689	0.106891846 Hartree
21	BD(1)C3(C4) 3s(26.40%)p2.79(73.55%)d0.00(0.05%)	1.006107978	-0.048202570 Hartree
22	BD(1)C4(C3) 4s(28.04%)p2.56(71.91%)d0.00(0.05%)	0.993672604	-0.045524768 Hartree
23	BD(1)C3(C11) 3s(25.85%)p2.87(74.11%)d0.00(0.05%)	1.005432471	-0.052592305 Hartree
24	BD(1)C11(C3) 11s(28.96%)p2.45(70.99%)d0.00(0.05%)	0.995117902	-0.048044425 Hartree
25	BD(1)C3(H15) 3s(21.39%)p3.67(78.52%)d0.00(0.09%)	1.226318512	-0.095353800 Hartree
26	BD(1)H15(C3) 15s(100.00%)	0.766871684	0.111910645 Hartree
27	BD(1)C4(C5) 4s(27.26%)p2.67(72.69%)d0.00(0.05%)	1.004595403	-0.050773831 Hartree
28	BD(1)C5(C4) 5s(28.82%)p2.47(71.12%)d0.00(0.05%)	0.993182104	-0.047126129 Hartree
29	BD(1)C4(H9) 4s(22.43%)p3.45(77.48%)d0.00(0.09%)	1.225202885	-0.094343006 Hartree
30	BD(1)H9(C4) 9s(100.00%)	0.768752823	0.110005979 Hartree
31	BD(1)C4(H10) 4s(22.28%)p3.49(77.63%)d0.00(0.09%)	1.224252780	-0.096753355 Hartree
32	BD(1)H10(C4) 10s(100.00%)	0.772624689	0.106891846 Hartree
33	BD(1)C5(H6) 5s(23.76%)p3.20(76.15%)d0.00(0.09%)	1.229150555	-0.098523809 Hartree
34	BD(1)H6(C5) 6s(100.00%)	0.765473863	0.108598568 Hartree
35	BD(1)C5(H7) 5s(23.86%)p3.19(76.05%)d0.00(0.09%)	1.224429146	-0.098553418 Hartree
36	BD(1)H7(C5) 7s(100.00%)	0.774763464	0.107163125 Hartree
37	BD(1)C5(H8) 5s(23.54%)p3.24(76.37%)d0.00(0.09%)	1.224384612	-0.099579554 Hartree
38	BD(1)H8(C5) 8s(100.00%)	0.774838833	0.103876000 Hartree
39	BD(1)C11(H12) 11s(23.89%)p3.18(76.02%)d0.00(0.09%)	1.227522192	-0.096859313 Hartree
40	BD(1)H12(C11) 12s(100.00%)	0.768403827	0.110456923 Hartree
41	BD(1)C11(H13) 11s(23.22%)p3.30(76.69%)d0.00(0.09%)	1.224045035	-0.100292649 Hartree
42	BD(1)H13(C11) 13s(100.00%)	0.775705341	0.101674250 Hartree
43	BD(1)C11(H14) 11s(23.89%)p3.18(76.02%)d0.00(0.09%)	1.227522192	-0.096859313 Hartree
44	BD(1)H14(C11) 14s(100.00%)	0.768403827	0.110456923 Hartree
45	RY(1)C1 s(1.87%)p46.54(87.15%)d5.86(10.97%)	0.001902524	0.922062840 Hartree
46	RY(2)C1 s(0.02%)p99.99(78.55%)d99.99(21.43%)	0.001271732	1.012293325 Hartree
47	RY(3)C1 s(78.23%)p0.00(0.38%)d0.27(21.38%)	0.000142220	1.789158859 Hartree
48	RY(4)C1 s(3.54%)p27.00(95.49%)d0.27(0.97%)	0.000108527	0.670881471 Hartree
49	RY(5)C1 s(13.24%)p0.86(11.39%)d5.69(75.36%)	0.000008720	1.769387272 Hartree
50	RY(6)C1 s(1.07%)p2.81(3.00%)d89.60(95.93%)	0.000007739	1.937698211 Hartree
51	RY(7)C1 s(13.65%)p0.19(2.58%)d6.14(83.77%)	0.000003893	2.018959135 Hartree
52	RY(8)C1 s(33.28%)p0.37(12.45%)d1.63(54.27%)	0.000001253	2.571470201 Hartree
53	RY(9)C1 s(16.01%)p0.04(0.62%)d5.21(83.37%)	0.000000092	2.320540907 Hartree
54	RY(10)C1 s(39.09%)p0.22(8.68%)d1.34(52.23%)	0.000001003	2.720339567 Hartree
55	RY(1)C2 s(0.36%)p99.99(91.02%)d23.65(8.61%)	0.003653849	1.063102974 Hartree
56	RY(2)C2 s(7.77%)p10.40(80.79%)d1.47(11.44%)	0.002011205	0.996094123 Hartree
57	RY(3)C2 s(1.37%)p51.99(71.37%)d19.85(27.25%)	0.000812754	1.101528371 Hartree
58	RY(4)C2 s(76.10%)p0.07(5.48%)d0.24(18.42%)	0.000362921	1.662132387 Hartree
59	RY(5)C2 s(11.72%)p0.03(0.34%)d7.50(87.94%)	0.000191513	1.965258660 Hartree
60	RY(6)C2 s(21.65%)p0.78(16.95%)d2.84(61.40%)	0.000052313	2.194875148 Hartree
61	RY(7)C2 s(0.26%)p81.40(20.96%)d99.99(78.79%)	0.000046825	1.844147899 Hartree
62	RY(8)C2 s(15.43%)p0.06(0.99%)d5.42(83.58%)	0.000007704	2.204567476 Hartree
63	RY(9)C2 s(36.57%)p0.13(4.58%)d1.61(58.85%)	0.000000493	2.805423313 Hartree
64	RY(10)C2 s(28.75%)p0.27(7.81%)d2.21(63.44%)	0.000001082	2.662995298 Hartree
65	RY(1)C3 s(10.02%)p7.93(79.47%)d1.05(10.50%)	0.003467790	1.189614616 Hartree
66	RY(2)C3 s(0.00%)p1.00(92.64%)d0.08(7.36%)	0.002415292	0.963271500 Hartree
67	RY(3)C3 s(0.71%)p99.99(91.66%)d10.72(7.63%)	0.001782652	0.933017023 Hartree
68	RY(4)C3 s(2.09%)p2.04(4.27%)d44.82(93.64%)	0.000335300	1.973132701 Hartree
69	RY(5)C3 s(0.00%)p1.00(1.19%)d82.93(98.81%)	0.000322634	1.999474780 Hartree
70	RY(6)C3 s(43.42%)p0.01(0.56%)d1.29(56.02%)	0.000198587	2.316832701 Hartree
71	RY(7)C3 s(24.69%)p0.16(3.88%)d2.89(71.43%)	0.000126246	2.320890993 Hartree
72	RY(8)C3 s(0.00%)p1.00(6.23%)d15.05(93.77%)	0.000057977	2.078398706 Hartree
73	RY(9)C3 s(68.78%)p0.18(12.47%)d0.27(18.74%)	0.000022666	2.127310473 Hartree
74	RY(10)C3 s(50.25%)p0.16(7.88%)d0.83(41.86%)	0.000002320	3.186866584 Hartree
75	RY(1)C4 s(0.36%)p99.99(91.02%)d23.65(8.61%)	0.003653849	1.063102974 Hartree
76	RY(2)C4 s(7.77%)p10.40(80.79%)d1.47(11.44%)	0.002011205	0.996094123 Hartree
77	RY(3)C4 s(1.37%)p51.99(71.37%)d19.85(27.25%)	0.000812754	1.101528371 Hartree
78	RY(4)C4 s(76.10%)p0.07(5.48%)d0.24(18.42%)	0.000362921	1.662132387 Hartree
79	RY(5)C4 s(11.72%)p0.03(0.34%)d7.50(87.94%)	0.000191513	1.965258660 Hartree
80	RY(6)C4 s(21.65%)p0.78(16.95%)d2.84(61.40%)	0.000052313	2.194875147 Hartree
81	RY(7)C4 s(0.26%)p81.40(20.96%)d99.99(78.79%)	0.000046825	1.844147899 Hartree
82	RY(8)C4 s(15.43%)p0.06(0.99%)d5.42(83.58%)	0.000007704	2.204567475 Hartree
83	RY(9)C4 s(36.57%)p0.13(4.58%)d1.61(58.85%)	0.000000493	2.805423333 Hartree
84	RY(10)C4 s(28.75%)p0.27(7.81%)d2.21(63.44%)	0.000001082	2.662995279 Hartree
85	RY(1)C5 s(1.87%)p46.54(87.15%)d5.86(10.97%)	0.001902524	0.922062840 Hartree
86	RY(2)C5 s(0.02%)p99.99(78.55%)d99.99(21.43%)	0.001271732	1.012293325 Hartree
87	RY(3)C5 s(78.23%)p0.00(0.38%)d0.27(21.38%)	0.000142220	1.789158859 Hartree
88	RY(4)C5 s(3.54%)p27.00(95.49%)d0.27(0.97%)	0.000108527	0.670881471 Hartree
89	RY(5)C5 s(13.24%)p0.86(11.39%)d5.69(75.36%)	0.000008720	1.769387272 Hartree
90	RY(6)C5 s(1.07%)p2.81(3.00%)d89.60(95.93%)	0.000007739	1.937698211 Hartree
91	RY(7)C5 s(13.65%)p0.19(2.58%)d6.14(83.77%)	0.000003893	2.018959135 Hartree
92	RY(8)C5 s(33.28%)p0.37(12.45%)d1.63(54.27%)	0.000001253	2.571470225 Hartree
93	RY(9)C5 s(16.01%)p0.04(0.62%)d5.21(83.37%)	0.000000092	2.320540903 Hartree
94	RY(10)C5 s(39.09%)p0.22(8.68%)d1.34(52.23%)	0.000001003	2.720339545 Hartree
95	RY(1)H6 s(100.00%)	0.000791246	0.663274239 Hartree
96	RY(1)H7 s(100.00%)	0.000845082	0.710381551 Hartree
97	RY(1)H8 s(100.00%)	0.001094660	0.676674820 Hartree
98	RY(1)H9 s(100.00%)	0.001481776	0.694425765 Hartree
99	RY(1)H10 s(100.00%)	0.001794016	0.687813862 Hartree
100	RY(1)C11 s(0.00%)p1.00(89.84%)d0.11(10.16%)	0.002203397	0.919304353 Hartree
101	RY(2)C11 s(7.67%)p10.69(81.93%)d1.36(10.40%)	0.002015503	0.946379418 Hartree
102	RY(3)C11 s(63.20%)p0.39(24.92%)d0.19(11.88%)	0.000403066	1.330835851 Hartree
103	RY(4)C11 s(24.53%)p3.04(74.54%)d0.04(0.92%)	0.000103950	0.920034655 Hartree
104	RY(5)C11 s(0.00%)p1.00(10.04%)d8.96(89.96%)	0.000024060	1.900425250 Hartree
105	RY(6)C11 s(9.56%)p0.38(3.61%)d9.08(86.83%)	0.000012726	1.996485123 Hartree
106	RY(7)C11 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000005450	1.965772061 Hartree
107	RY(8)C11 s(4.71%)p1.08(5.10%)d19.13(90.18%)	0.000005482	1.997914398 Hartree
108	RY(9)C11 s(0.48%)p15.57(7.44%)d99.99(92.08%)	0.000003136	2.034190041 Hartree
109	RY(10)C11 s(89.89%)p0.03(2.60%)d0.08(7.50%)	0.000000512	3.865573379 Hartree
110	RY(1)H12 s(100.00%)	0.000729879	0.714903188 Hartree
111	RY(1)H13 s(100.00%)	0.001298491	0.686260616 Hartree
112	RY(1)H14 s(100.00%)	0.000729879	0.714903188 Hartree
113	RY(1)H15 s(100.00%)	0.002353244	0.693947185 Hartree
114	RY(1)H16 s(100.00%)	0.001481776	0.694425765 Hartree
115	RY(1)H17 s(100.00%)	0.001794016	0.687813862 Hartree
116	RY(1)H18 s(100.00%)	0.000791246	0.663274239 Hartree
117	RY(1)H19 s(100.00%)	0.001094660	0.676674820 Hartree
118	RY(1)H20 s(100.00%)	0.000845082	0.710381551 Hartree

Natural Bond Orbitals

Display Range		- / 118
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	237	1.999997218	-10.169700805 Hartree
2	CR(1)C2	238	1.999997162	-10.174455623 Hartree
3	CR(1)C3	239	1.999997080	-10.180990833 Hartree
4	CR(1)C4	240	1.999997162	-10.174455623 Hartree
5	CR(1)C5	241	1.999997218	-10.169700805 Hartree
6	CR(1)C11	242	1.999997180	-10.167363811 Hartree
7	BD(1)C1-C2	243, 244	1.991095675	-0.500107420 Hartree
8	BD(1)C1-H18	245, 246	1.989897329	-0.453869385 Hartree
9	BD(1)C1-H19	247, 248	1.991147750	-0.453822820 Hartree
10	BD(1)C1-H20	249, 250	1.991081882	-0.455341070 Hartree
11	BD(1)C2-C3	251, 252	1.979367101	-0.490111539 Hartree
12	BD(1)C2-H16	253, 254	1.981362987	-0.445383397 Hartree
13	BD(1)C2-H17	255, 256	1.981694877	-0.445844467 Hartree
14	BD(1)C3-C4	257, 258	1.979367101	-0.490111539 Hartree
15	BD(1)C3-C11	259, 260	1.984551708	-0.494528969 Hartree
16	BD(1)C3-H15	261, 262	1.971521710	-0.439779060 Hartree
17	BD(1)C4-C5	263, 264	1.991095675	-0.500107420 Hartree
18	BD(1)C4-H9	265, 266	1.981362987	-0.445383397 Hartree
19	BD(1)C4-H10	267, 268	1.981694877	-0.445844467 Hartree
20	BD(1)C5-H6	269, 270	1.989897329	-0.453869385 Hartree
21	BD(1)C5-H7	271, 272	1.991081882	-0.455341070 Hartree
22	BD(1)C5-H8	273, 274	1.991147750	-0.453822820 Hartree
23	BD(1)C11-H12	275, 276	1.989901740	-0.454193530 Hartree
24	BD(1)C11-H13	277, 278	1.990844636	-0.452327854 Hartree
25	BD(1)C11-H14	279, 280	1.989901740	-0.454193530 Hartree
26	BD*(1)C1-C2		0.006681831	0.402207461 Hartree
27	BD*(1)C1-H18		0.004727089	0.463944144 Hartree
28	BD*(1)C1-H19		0.008075695	0.458119266 Hartree
29	BD*(1)C1-H20		0.008110729	0.463950777 Hartree
30	BD*(1)C2-C3		0.020413482	0.396384201 Hartree
31	BD*(1)C2-H16		0.012592721	0.461046369 Hartree
32	BD*(1)C2-H17		0.015182591	0.455982958 Hartree
33	BD*(1)C3-C4		0.020413482	0.396384201 Hartree
34	BD*(1)C3-C11		0.015998665	0.393892239 Hartree
35	BD*(1)C3-H15		0.021668486	0.456335906 Hartree
36	BD*(1)C4-C5		0.006681831	0.402207461 Hartree
37	BD*(1)C4-H9		0.012592721	0.461046369 Hartree
38	BD*(1)C4-H10		0.015182591	0.455982958 Hartree
39	BD*(1)C5-H6		0.004727089	0.463944144 Hartree
40	BD*(1)C5-H7		0.008110729	0.463950777 Hartree
41	BD*(1)C5-H8		0.008075695	0.458119266 Hartree
42	BD*(1)C11-H12		0.006024279	0.467791139 Hartree
43	BD*(1)C11-H13		0.008905740	0.453709455 Hartree
44	BD*(1)C11-H14		0.006024279	0.467791139 Hartree
45	RY(1)C1	281	0.001902524	0.922062840 Hartree
46	RY(2)C1	282	0.001271732	1.012293325 Hartree
47	RY(3)C1	283	0.000142220	1.789158859 Hartree
48	RY(4)C1	284	0.000108527	0.670881471 Hartree
49	RY(5)C1	285	0.000008720	1.769387272 Hartree
50	RY(6)C1	286	0.000007739	1.937698211 Hartree
51	RY(7)C1	287	0.000003893	2.018959135 Hartree
52	RY(8)C1	288	0.000001253	2.571470201 Hartree
53	RY(9)C1	289	0.000000092	2.320540907 Hartree
54	RY(10)C1	290	0.000001003	2.720339567 Hartree
55	RY(1)C2	291	0.003653849	1.063102974 Hartree
56	RY(2)C2	292	0.002011205	0.996094123 Hartree
57	RY(3)C2	293	0.000812754	1.101528371 Hartree
58	RY(4)C2	294	0.000362921	1.662132387 Hartree
59	RY(5)C2	295	0.000191513	1.965258660 Hartree
60	RY(6)C2	296	0.000052313	2.194875148 Hartree
61	RY(7)C2	297	0.000046825	1.844147899 Hartree
62	RY(8)C2	298	0.000007704	2.204567476 Hartree
63	RY(9)C2	299	0.000000493	2.805423313 Hartree
64	RY(10)C2	300	0.000001082	2.662995298 Hartree
65	RY(1)C3	301	0.003467790	1.189614616 Hartree
66	RY(2)C3	302	0.002415292	0.963271500 Hartree
67	RY(3)C3	303	0.001782652	0.933017023 Hartree
68	RY(4)C3	304	0.000335300	1.973132701 Hartree
69	RY(5)C3	305	0.000322634	1.999474780 Hartree
70	RY(6)C3	306	0.000198587	2.316832701 Hartree
71	RY(7)C3	307	0.000126246	2.320890993 Hartree
72	RY(8)C3	308	0.000057977	2.078398706 Hartree
73	RY(9)C3	309	0.000022666	2.127310473 Hartree
74	RY(10)C3	310	0.000002320	3.186866584 Hartree
75	RY(1)C4	311	0.003653849	1.063102974 Hartree
76	RY(2)C4	312	0.002011205	0.996094123 Hartree
77	RY(3)C4	313	0.000812754	1.101528371 Hartree
78	RY(4)C4	314	0.000362921	1.662132387 Hartree
79	RY(5)C4	315	0.000191513	1.965258660 Hartree
80	RY(6)C4	316	0.000052313	2.194875147 Hartree
81	RY(7)C4	317	0.000046825	1.844147899 Hartree
82	RY(8)C4	318	0.000007704	2.204567475 Hartree
83	RY(9)C4	319	0.000000493	2.805423333 Hartree
84	RY(10)C4	320	0.000001082	2.662995279 Hartree
85	RY(1)C5	321	0.001902524	0.922062840 Hartree
86	RY(2)C5	322	0.001271732	1.012293325 Hartree
87	RY(3)C5	323	0.000142220	1.789158859 Hartree
88	RY(4)C5	324	0.000108527	0.670881471 Hartree
89	RY(5)C5	325	0.000008720	1.769387272 Hartree
90	RY(6)C5	326	0.000007739	1.937698211 Hartree
91	RY(7)C5	327	0.000003893	2.018959135 Hartree
92	RY(8)C5	328	0.000001253	2.571470225 Hartree
93	RY(9)C5	329	0.000000092	2.320540903 Hartree
94	RY(10)C5	330	0.000001003	2.720339545 Hartree
95	RY(1)H6	331	0.000791246	0.663274239 Hartree
96	RY(1)H7	332	0.000845082	0.710381551 Hartree
97	RY(1)H8	333	0.001094660	0.676674820 Hartree
98	RY(1)H9	334	0.001481776	0.694425765 Hartree
99	RY(1)H10	335	0.001794016	0.687813862 Hartree
100	RY(1)C11	336	0.002203397	0.919304353 Hartree
101	RY(2)C11	337	0.002015503	0.946379418 Hartree
102	RY(3)C11	338	0.000403066	1.330835851 Hartree
103	RY(4)C11	339	0.000103950	0.920034655 Hartree
104	RY(5)C11	340	0.000024060	1.900425250 Hartree
105	RY(6)C11	341	0.000012726	1.996485123 Hartree
106	RY(7)C11	342	0.000005450	1.965772061 Hartree
107	RY(8)C11	343	0.000005482	1.997914398 Hartree
108	RY(9)C11	344	0.000003136	2.034190041 Hartree
109	RY(10)C11	345	0.000000512	3.865573379 Hartree
110	RY(1)H12	346	0.000729879	0.714903188 Hartree
111	RY(1)H13	347	0.001298491	0.686260616 Hartree
112	RY(1)H14	348	0.000729879	0.714903188 Hartree
113	RY(1)H15	349	0.002353244	0.693947185 Hartree
114	RY(1)H16	350	0.001481776	0.694425765 Hartree
115	RY(1)H17	351	0.001794016	0.687813862 Hartree
116	RY(1)H18	352	0.000791246	0.663274239 Hartree
117	RY(1)H19	353	0.001094660	0.676674820 Hartree
118	RY(1)H20	354	0.000845082	0.710381551 Hartree

Quote