WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H14
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-237.084759049 Hartree
Dipole Moment	0.0867 Debye
Server	batch (116094)
CPU time	26.1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.441792
2	C	-0.253031
3	C	-0.238504
4	C	-0.065081
5	C	-0.441895
6	H	0.138204
7	H	0.138542
8	H	0.137747
9	C	-0.444542
10	H	0.138818
11	H	0.136928
12	H	0.144240
13	H	0.118618
14	H	0.123436
15	H	0.121971
16	H	0.134713
17	H	0.128844
18	H	0.140763
19	H	0.141220
20	H	0.140801

Molecular Orbitals

Display Range		- / 118
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18308 Hartree
2	-	2	-10.17578 Hartree
3	-	2	-10.17246 Hartree
4	-	2	-10.17016 Hartree
5	-	2	-10.16811 Hartree
6	-	2	-10.16810 Hartree
7	-	2	-0.80550 Hartree
8	-	2	-0.75519 Hartree
9	-	2	-0.67623 Hartree
10	-	2	-0.66928 Hartree
11	-	2	-0.58797 Hartree
12	-	2	-0.55159 Hartree
13	-	2	-0.46603 Hartree
14	-	2	-0.43951 Hartree
15	-	2	-0.43382 Hartree
16	-	2	-0.41203 Hartree
17	-	2	-0.39199 Hartree
18	-	2	-0.37764 Hartree
19	-	2	-0.37399 Hartree
20	-	2	-0.35934 Hartree
21	-	2	-0.34333 Hartree
22	-	2	-0.32925 Hartree
23	-	2	-0.31443 Hartree
24	-	2	-0.31138 Hartree
25	-	2	-0.30444 Hartree
26	-	0	0.08741 Hartree
27	-	0	0.11080 Hartree
28	-	0	0.12372 Hartree
29	-	0	0.13037 Hartree
30	-	0	0.14993 Hartree
31	-	0	0.15866 Hartree
32	-	0	0.16475 Hartree
33	-	0	0.16978 Hartree
34	-	0	0.17941 Hartree
35	-	0	0.18662 Hartree
36	-	0	0.19452 Hartree
37	-	0	0.19900 Hartree
38	-	0	0.21725 Hartree
39	-	0	0.22056 Hartree
40	-	0	0.23742 Hartree
41	-	0	0.25188 Hartree
42	-	0	0.26765 Hartree
43	-	0	0.27448 Hartree
44	-	0	0.28683 Hartree
45	-	0	0.49571 Hartree
46	-	0	0.51293 Hartree
47	-	0	0.52153 Hartree
48	-	0	0.52451 Hartree
49	-	0	0.53658 Hartree
50	-	0	0.56104 Hartree
51	-	0	0.58360 Hartree
52	-	0	0.63040 Hartree
53	-	0	0.65726 Hartree
54	-	0	0.67816 Hartree
55	-	0	0.69167 Hartree
56	-	0	0.71866 Hartree
57	-	0	0.72986 Hartree
58	-	0	0.74486 Hartree
59	-	0	0.80750 Hartree
60	-	0	0.81559 Hartree
61	-	0	0.85669 Hartree
62	-	0	0.86923 Hartree
63	-	0	0.88636 Hartree
64	-	0	0.89955 Hartree
65	-	0	0.90312 Hartree
66	-	0	0.90745 Hartree
67	-	0	0.91672 Hartree
68	-	0	0.92243 Hartree
69	-	0	0.94286 Hartree
70	-	0	0.95317 Hartree
71	-	0	0.96872 Hartree
72	-	0	0.97029 Hartree
73	-	0	0.97269 Hartree
74	-	0	0.99829 Hartree
75	-	0	1.01123 Hartree
76	-	0	1.03442 Hartree
77	-	0	1.10312 Hartree
78	-	0	1.27653 Hartree
79	-	0	1.40885 Hartree
80	-	0	1.43316 Hartree
81	-	0	1.44483 Hartree
82	-	0	1.46322 Hartree
83	-	0	1.54725 Hartree
84	-	0	1.61235 Hartree
85	-	0	1.69315 Hartree
86	-	0	1.73434 Hartree
87	-	0	1.79058 Hartree
88	-	0	1.83987 Hartree
89	-	0	1.84504 Hartree
90	-	0	1.91005 Hartree
91	-	0	1.93413 Hartree
92	-	0	1.96619 Hartree
93	-	0	1.98393 Hartree
94	-	0	2.00318 Hartree
95	-	0	2.02056 Hartree
96	-	0	2.04078 Hartree
97	-	0	2.10140 Hartree
98	-	0	2.13971 Hartree
99	-	0	2.21122 Hartree
100	-	0	2.24158 Hartree
101	-	0	2.24920 Hartree
102	-	0	2.26298 Hartree
103	-	0	2.33368 Hartree
104	-	0	2.35729 Hartree
105	-	0	2.37876 Hartree
106	-	0	2.44821 Hartree
107	-	0	2.51805 Hartree
108	-	0	2.53292 Hartree
109	-	0	2.59275 Hartree
110	-	0	2.68786 Hartree
111	-	0	2.76858 Hartree
112	-	0	2.80163 Hartree
113	-	0	4.12369 Hartree
114	-	0	4.21504 Hartree
115	-	0	4.29133 Hartree
116	-	0	4.33820 Hartree
117	-	0	4.46884 Hartree
118	-	0	4.59380 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67261
2	C	-0.45493
3	C	-0.45657
4	C	-0.25127
5	C	-0.67170
6	H	0.23031
7	H	0.22941
8	H	0.22331
9	C	-0.67670
10	H	0.23074
11	H	0.22276
12	H	0.23008
13	H	0.23289
14	H	0.22807
15	H	0.22316
16	H	0.22687
17	H	0.22565
18	H	0.23195
19	H	0.22450
20	H	0.22409

Natural Atomic Orbitals

Display Range		- / 118
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997216	-10.170142210 Hartree
2	C1 Val(2s)	1.106150462	-0.176319019 Hartree
3	C1 Ryd(3s)	0.000286654	1.285294936 Hartree
4	C1 Ryd(4s)	0.000027855	4.251732917 Hartree
5	C1 Val(2p)	1.120189990	-0.050513994 Hartree
6	C1 Ryd(3p)	0.001259420	0.622756609 Hartree
7	C1 Val(2p)	1.215096057	-0.066938926 Hartree
8	C1 Ryd(3p)	0.001305742	0.661665606 Hartree
9	C1 Val(2p)	1.223036352	-0.068438045 Hartree
10	C1 Ryd(3p)	0.001080710	0.653200619 Hartree
11	C1 Ryd(3d)	0.000905708	2.097283686 Hartree
12	C1 Ryd(3d)	0.000384668	1.943594252 Hartree
13	C1 Ryd(3d)	0.000522623	1.936773972 Hartree
14	C1 Ryd(3d)	0.000887364	2.075297753 Hartree
15	C1 Ryd(3d)	0.001478051	2.191591387 Hartree
16	C2 Cor(1s)	1.999997156	-10.175751032 Hartree
17	C2 Val(2s)	1.038480104	-0.151240748 Hartree
18	C2 Ryd(3s)	0.000717426	1.395443716 Hartree
19	C2 Ryd(4s)	0.000040057	4.335380682 Hartree
20	C2 Val(2p)	1.033022109	-0.033041449 Hartree
21	C2 Ryd(3p)	0.001541025	0.708249283 Hartree
22	C2 Val(2p)	1.168207390	-0.055766591 Hartree
23	C2 Ryd(3p)	0.001415903	0.695099284 Hartree
24	C2 Val(2p)	1.205212993	-0.063562251 Hartree
25	C2 Ryd(3p)	0.002224913	0.769524444 Hartree
26	C2 Ryd(3d)	0.000605188	2.161060263 Hartree
27	C2 Ryd(3d)	0.000370232	2.000442325 Hartree
28	C2 Ryd(3d)	0.000497849	1.974086155 Hartree
29	C2 Ryd(3d)	0.001059078	2.141266998 Hartree
30	C2 Ryd(3d)	0.001539206	2.219817319 Hartree
31	C3 Cor(1s)	1.999997239	-10.172440618 Hartree
32	C3 Val(2s)	1.033779390	-0.145240693 Hartree
33	C3 Ryd(3s)	0.000993967	1.442533955 Hartree
34	C3 Ryd(4s)	0.000041181	4.313449644 Hartree
35	C3 Val(2p)	1.035836817	-0.031325966 Hartree
36	C3 Ryd(3p)	0.002383865	0.765775537 Hartree
37	C3 Val(2p)	1.171892865	-0.058640664 Hartree
38	C3 Ryd(3p)	0.002639953	0.791469125 Hartree
39	C3 Val(2p)	1.202276350	-0.063770112 Hartree
40	C3 Ryd(3p)	0.002585621	0.818841555 Hartree
41	C3 Ryd(3d)	0.000650246	2.150121827 Hartree
42	C3 Ryd(3d)	0.000389365	2.030397690 Hartree
43	C3 Ryd(3d)	0.000405197	1.964337010 Hartree
44	C3 Ryd(3d)	0.001090586	2.166460801 Hartree
45	C3 Ryd(3d)	0.001606432	2.222189120 Hartree
46	C4 Cor(1s)	1.999997004	-10.183048177 Hartree
47	C4 Val(2s)	0.978587309	-0.132163506 Hartree
48	C4 Ryd(3s)	0.000708524	1.528104767 Hartree
49	C4 Ryd(4s)	0.000048970	4.391466104 Hartree
50	C4 Val(2p)	1.035111911	-0.034140036 Hartree
51	C4 Ryd(3p)	0.001546386	0.744021705 Hartree
52	C4 Val(2p)	1.036072204	-0.035098512 Hartree
53	C4 Ryd(3p)	0.001863769	0.749634443 Hartree
54	C4 Val(2p)	1.190572912	-0.061402688 Hartree
55	C4 Ryd(3p)	0.002832643	0.863264512 Hartree
56	C4 Ryd(3d)	0.000795937	2.231124601 Hartree
57	C4 Ryd(3d)	0.000390416	2.025581558 Hartree
58	C4 Ryd(3d)	0.000407531	2.031774238 Hartree
59	C4 Ryd(3d)	0.000723873	2.173611586 Hartree
60	C4 Ryd(3d)	0.001606673	2.242133551 Hartree
61	C5 Cor(1s)	1.999997195	-10.168085979 Hartree
62	C5 Val(2s)	1.101842040	-0.172232641 Hartree
63	C5 Ryd(3s)	0.000395019	1.378647067 Hartree
64	C5 Ryd(4s)	0.000024690	4.188522962 Hartree
65	C5 Val(2p)	1.162470377	-0.057917734 Hartree
66	C5 Ryd(3p)	0.001642476	0.670022677 Hartree
67	C5 Val(2p)	1.169930237	-0.059484085 Hartree
68	C5 Ryd(3p)	0.001771397	0.668914858 Hartree
69	C5 Val(2p)	1.228080621	-0.069935518 Hartree
70	C5 Ryd(3p)	0.001303153	0.674078836 Hartree
71	C5 Ryd(3d)	0.000709304	2.121553274 Hartree
72	C5 Ryd(3d)	0.000472493	1.957382571 Hartree
73	C5 Ryd(3d)	0.000524561	1.961666953 Hartree
74	C5 Ryd(3d)	0.001095716	2.065824082 Hartree
75	C5 Ryd(3d)	0.001436464	2.184837549 Hartree
76	H6 Val(1s)	0.768792615	0.107156051 Hartree
77	H6 Ryd(2s)	0.000898301	0.674651251 Hartree
78	H7 Val(1s)	0.769728053	0.106892214 Hartree
79	H7 Ryd(2s)	0.000857487	0.679205685 Hartree
80	H8 Val(1s)	0.775466126	0.101863691 Hartree
81	H8 Ryd(2s)	0.001227047	0.684253257 Hartree
82	C9 Cor(1s)	1.999997194	-10.168077255 Hartree
83	C9 Val(2s)	1.101347203	-0.171874828 Hartree
84	C9 Ryd(3s)	0.000449692	1.359866690 Hartree
85	C9 Ryd(4s)	0.000024027	4.188022456 Hartree
86	C9 Val(2p)	1.230217420	-0.070455262 Hartree
87	C9 Ryd(3p)	0.002044511	0.735650023 Hartree
88	C9 Val(2p)	1.118524180	-0.049547680 Hartree
89	C9 Ryd(3p)	0.001447278	0.617486439 Hartree
90	C9 Val(2p)	1.217193466	-0.068201402 Hartree
91	C9 Ryd(3p)	0.001213804	0.663374769 Hartree
92	C9 Ryd(3d)	0.001110996	2.103022739 Hartree
93	C9 Ryd(3d)	0.000454250	1.930279498 Hartree
94	C9 Ryd(3d)	0.000388846	1.968917312 Hartree
95	C9 Ryd(3d)	0.000744383	2.086275809 Hartree
96	C9 Ryd(3d)	0.001546719	2.196026093 Hartree
97	H10 Val(1s)	0.768375688	0.106736262 Hartree
98	H10 Ryd(2s)	0.000881729	0.676539404 Hartree
99	H11 Val(1s)	0.775969780	0.100936353 Hartree
100	H11 Ryd(2s)	0.001270698	0.684462166 Hartree
101	H12 Val(1s)	0.769223698	0.109833260 Hartree
102	H12 Ryd(2s)	0.000700785	0.712678144 Hartree
103	H13 Val(1s)	0.764915663	0.112046030 Hartree
104	H13 Ryd(2s)	0.002194936	0.685729424 Hartree
105	H14 Val(1s)	0.770289705	0.105912660 Hartree
106	H14 Ryd(2s)	0.001641298	0.702274794 Hartree
107	H15 Val(1s)	0.774925726	0.102292983 Hartree
108	H15 Ryd(2s)	0.001917537	0.698520559 Hartree
109	H16 Val(1s)	0.771713022	0.109708282 Hartree
110	H16 Ryd(2s)	0.001419389	0.719658738 Hartree
111	H17 Val(1s)	0.772685672	0.105916215 Hartree
112	H17 Ryd(2s)	0.001664555	0.684570027 Hartree
113	H18 Val(1s)	0.767259812	0.108424011 Hartree
114	H18 Ryd(2s)	0.000791161	0.661053838 Hartree
115	H19 Val(1s)	0.774445664	0.103826274 Hartree
116	H19 Ryd(2s)	0.001058598	0.674894252 Hartree
117	H20 Val(1s)	0.774842925	0.103662568 Hartree
118	H20 Ryd(2s)	0.001067984	0.676229449 Hartree

Natural Hybrid Orbitals

Display Range		- / 118
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997216	-10.170142210 Hartree
2	CR(1)C2 s(100.00%)	1.999997156	-10.175751032 Hartree
3	CR(1)C3 s(100.00%)	1.999997239	-10.172440618 Hartree
4	CR(1)C4 s(100.00%)	1.999997004	-10.183048177 Hartree
5	CR(1)C5 s(100.00%)	1.999997195	-10.168085979 Hartree
6	CR(1)C9 s(100.00%)	1.999997194	-10.168077255 Hartree
7	BD(1)C1(C2) 1s(28.84%)p2.47(71.11%)d0.00(0.05%)	0.991379059	-0.047751456 Hartree
8	BD(1)C2(C1) 2s(27.20%)p2.67(72.75%)d0.00(0.05%)	1.004612367	-0.050677718 Hartree
9	BD(1)C1(H18) 1s(23.90%)p3.18(76.02%)d0.00(0.09%)	1.228374181	-0.098668977 Hartree
10	BD(1)H18(C1) 18s(100.00%)	0.767259708	0.108639395 Hartree
11	BD(1)C1(H19) 1s(23.62%)p3.23(76.29%)d0.00(0.09%)	1.224769497	-0.099420357 Hartree
12	BD(1)H19(C1) 19s(100.00%)	0.774444346	0.104587889 Hartree
13	BD(1)C1(H20) 1s(23.63%)p3.23(76.28%)d0.00(0.09%)	1.224558702	-0.099533679 Hartree
14	BD(1)H20(C1) 20s(100.00%)	0.774841535	0.104444073 Hartree
15	BD(1)C2(C3) 2s(27.61%)p2.62(72.34%)d0.00(0.05%)	0.996857031	-0.044542666 Hartree
16	BD(1)C3(C2) 3s(27.67%)p2.61(72.28%)d0.00(0.05%)	1.002452011	-0.045880172 Hartree
17	BD(1)C2(H16) 2s(22.74%)p3.39(77.17%)d0.00(0.09%)	1.223998828	-0.095244823 Hartree
18	BD(1)H16(C2) 16s(100.00%)	0.771709052	0.111040504 Hartree
19	BD(1)C2(H17) 2s(22.48%)p3.45(77.43%)d0.00(0.09%)	1.223557141	-0.096207630 Hartree
20	BD(1)H17(C2) 17s(100.00%)	0.772679636	0.107549590 Hartree
21	BD(1)C3(C4) 3s(28.10%)p2.56(71.85%)d0.00(0.05%)	0.997824539	-0.044691319 Hartree
22	BD(1)C4(C3) 4s(26.54%)p2.77(73.41%)d0.00(0.05%)	1.001642356	-0.047345915 Hartree
23	BD(1)C3(H14) 3s(22.20%)p3.50(77.71%)d0.00(0.09%)	1.224660804	-0.095199183 Hartree
24	BD(1)H14(C3) 14s(100.00%)	0.770284646	0.107401678 Hartree
25	BD(1)C3(H15) 3s(22.05%)p3.53(77.85%)d0.00(0.09%)	1.222739638	-0.097422912 Hartree
26	BD(1)H15(C3) 15s(100.00%)	0.774916608	0.104278653 Hartree
27	BD(1)C4(C5) 4s(25.96%)p2.85(73.99%)d0.00(0.05%)	1.008382082	-0.052694307 Hartree
28	BD(1)C5(C4) 5s(29.18%)p2.43(70.77%)d0.00(0.05%)	0.988256878	-0.046901097 Hartree
29	BD(1)C4(C9) 4s(25.93%)p2.85(74.02%)d0.00(0.05%)	1.006667317	-0.053689740 Hartree
30	BD(1)C9(C4) 9s(29.06%)p2.44(70.88%)d0.00(0.05%)	0.993413877	-0.048443890 Hartree
31	BD(1)C4(H13) 4s(21.60%)p3.63(78.31%)d0.00(0.09%)	1.227085574	-0.094646498 Hartree
32	BD(1)H13(C4) 13s(100.00%)	0.764902782	0.114453055 Hartree
33	BD(1)C5(H6) 5s(23.73%)p3.21(76.19%)d0.00(0.09%)	1.227571610	-0.098673673 Hartree
34	BD(1)H6(C5) 6s(100.00%)	0.768792291	0.107534685 Hartree
35	BD(1)C5(H7) 5s(23.71%)p3.21(76.20%)d0.00(0.09%)	1.226804469	-0.098477662 Hartree
36	BD(1)H7(C5) 7s(100.00%)	0.769727731	0.107269598 Hartree
37	BD(1)C5(H8) 5s(23.35%)p3.28(76.56%)d0.00(0.09%)	1.224445158	-0.100037565 Hartree
38	BD(1)H8(C5) 8s(100.00%)	0.775463866	0.102857235 Hartree
39	BD(1)C9(H10) 9s(23.66%)p3.22(76.25%)d0.00(0.09%)	1.227612318	-0.098404697 Hartree
40	BD(1)H10(C9) 10s(100.00%)	0.768375368	0.107112595 Hartree
41	BD(1)C9(H11) 9s(23.29%)p3.29(76.62%)d0.00(0.09%)	1.223851175	-0.100230783 Hartree
42	BD(1)H11(C9) 11s(100.00%)	0.775967411	0.101951670 Hartree
43	BD(1)C9(H12) 9s(23.94%)p3.17(75.97%)d0.00(0.09%)	1.227142906	-0.097542332 Hartree
44	BD(1)H12(C9) 12s(100.00%)	0.769223582	0.110060587 Hartree
45	RY(1)C1 s(1.92%)p44.68(85.79%)d6.40(12.29%)	0.001981064	0.942936801 Hartree
46	RY(2)C1 s(0.00%)p1.00(79.57%)d0.26(20.43%)	0.001303971	0.992617837 Hartree
47	RY(3)C1 s(84.58%)p0.02(1.89%)d0.16(13.53%)	0.000146412	1.740202919 Hartree
48	RY(4)C1 s(7.17%)p12.82(91.91%)d0.13(0.92%)	0.000084531	0.690056690 Hartree
49	RY(5)C1 s(0.10%)p39.15(3.82%)d99.99(96.09%)	0.000007744	1.817525059 Hartree
50	RY(6)C1 s(12.83%)p0.83(10.70%)d5.96(76.47%)	0.000004270	1.795830995 Hartree
51	RY(7)C1 s(11.85%)p0.40(4.79%)d7.04(83.36%)	0.000000266	2.293080226 Hartree
52	RY(8)C1 s(56.69%)p0.11(6.24%)d0.65(37.07%)	0.000001263	3.105533927 Hartree
53	RY(9)C1 s(17.89%)p0.01(0.16%)d4.58(81.95%)	0.000000091	2.355638462 Hartree
54	RY(10)C1 s(6.97%)p2.22(15.44%)d11.13(77.59%)	0.000000606	1.968933305 Hartree
55	RY(1)C2 s(0.14%)p99.99(87.01%)d94.90(12.85%)	0.002790774	1.087993528 Hartree
56	RY(2)C2 s(9.58%)p8.45(80.96%)d0.99(9.47%)	0.001821896	0.961785006 Hartree
57	RY(3)C2 s(5.89%)p12.03(70.80%)d3.96(23.31%)	0.000858007	1.054304144 Hartree
58	RY(4)C2 s(0.02%)p2.04(0.03%)d99.99(99.95%)	0.000202665	1.881561940 Hartree
59	RY(5)C2 s(34.61%)p0.17(5.72%)d1.72(59.67%)	0.000143371	2.366745466 Hartree
60	RY(6)C2 s(10.14%)p1.93(19.53%)d6.94(70.33%)	0.000059391	1.826620469 Hartree
61	RY(7)C2 s(56.20%)p0.29(16.42%)d0.49(27.38%)	0.000026061	1.487372716 Hartree
62	RY(8)C2 s(71.69%)p0.09(6.30%)d0.31(22.01%)	0.000004327	3.590563486 Hartree
63	RY(9)C2 s(3.51%)p1.56(5.47%)d25.93(91.02%)	0.000000611	2.044392392 Hartree
64	RY(10)C2 s(8.21%)p0.98(8.06%)d10.19(83.73%)	0.000001003	2.082093122 Hartree
65	RY(1)C3 s(0.15%)p99.99(91.36%)d57.15(8.50%)	0.003833419	1.098784153 Hartree
66	RY(2)C3 s(0.15%)p99.99(93.68%)d39.86(6.17%)	0.002407486	0.902406712 Hartree
67	RY(3)C3 s(19.66%)p3.34(65.65%)d0.75(14.69%)	0.001967694	1.074057544 Hartree
68	RY(4)C3 s(70.72%)p0.14(9.77%)d0.28(19.50%)	0.000397512	1.680442336 Hartree
69	RY(5)C3 s(5.58%)p0.02(0.11%)d16.90(94.31%)	0.000189763	1.996336430 Hartree
70	RY(6)C3 s(12.25%)p1.81(22.12%)d5.36(65.62%)	0.000072868	1.825479197 Hartree
71	RY(7)C3 s(1.18%)p5.47(6.45%)d78.39(92.37%)	0.000013451	2.141574325 Hartree
72	RY(8)C3 s(36.58%)p0.04(1.38%)d1.70(62.04%)	0.000009022	2.659659827 Hartree
73	RY(9)C3 s(10.81%)p0.36(3.91%)d7.89(85.28%)	0.000002512	2.278930693 Hartree
74	RY(10)C3 s(42.89%)p0.14(5.87%)d1.19(51.24%)	0.000001114	2.992121197 Hartree
75	RY(1)C4 s(6.69%)p12.30(82.30%)d1.65(11.01%)	0.003239641	1.160460710 Hartree
76	RY(2)C4 s(0.11%)p99.99(90.08%)d88.39(9.81%)	0.001882892	0.964363932 Hartree
77	RY(3)C4 s(0.16%)p99.99(89.96%)d60.99(9.88%)	0.001301327	0.903591623 Hartree
78	RY(4)C4 s(0.54%)p5.91(3.20%)d99.99(96.26%)	0.000354779	2.011475747 Hartree
79	RY(5)C4 s(0.25%)p10.71(2.63%)d99.99(97.12%)	0.000303271	1.973349249 Hartree
80	RY(6)C4 s(14.82%)p0.16(2.40%)d5.59(82.78%)	0.000155007	2.220561382 Hartree
81	RY(7)C4 s(52.83%)p0.04(1.86%)d0.86(45.31%)	0.000136725	2.454654298 Hartree
82	RY(8)C4 s(4.85%)p1.87(9.09%)d17.73(86.06%)	0.000085988	2.090718602 Hartree
83	RY(9)C4 s(63.31%)p0.21(13.05%)d0.37(23.64%)	0.000029565	1.886263127 Hartree
84	RY(10)C4 s(56.41%)p0.10(5.69%)d0.67(37.89%)	0.000002533	3.300850113 Hartree
85	RY(1)C5 s(0.51%)p99.99(88.70%)d21.01(10.79%)	0.002381308	0.926080711 Hartree
86	RY(2)C5 s(4.78%)p17.21(82.31%)d2.70(12.91%)	0.001793944	0.963647810 Hartree
87	RY(3)C5 s(72.72%)p0.23(16.75%)d0.14(10.52%)	0.000349721	1.426184701 Hartree
88	RY(4)C5 s(16.91%)p4.77(80.67%)d0.14(2.42%)	0.000067806	0.927843979 Hartree
89	RY(5)C5 s(1.34%)p3.37(4.51%)d70.19(94.14%)	0.000012679	1.821701590 Hartree
90	RY(6)C5 s(0.69%)p4.32(2.99%)d99.99(96.32%)	0.000010006	1.835666144 Hartree
91	RY(7)C5 s(6.38%)p0.52(3.29%)d14.16(90.33%)	0.000003107	2.139983946 Hartree
92	RY(8)C5 s(18.35%)p0.54(9.87%)d3.91(71.78%)	0.000001195	2.246649767 Hartree
93	RY(9)C5 s(55.02%)p0.08(4.63%)d0.73(40.36%)	0.000000176	3.146516745 Hartree
94	RY(10)C5 s(23.33%)p0.28(6.55%)d3.00(70.11%)	0.000000490	2.421695454 Hartree
95	RY(1)H6 s(100.00%)	0.000898625	0.674272618 Hartree
96	RY(1)H7 s(100.00%)	0.000857809	0.678828301 Hartree
97	RY(1)H8 s(100.00%)	0.001229307	0.683259713 Hartree
98	RY(1)C9 s(0.05%)p99.99(88.96%)d99.99(10.99%)	0.002220188	0.928551921 Hartree
99	RY(2)C9 s(7.48%)p10.90(81.59%)d1.46(10.93%)	0.001944748	0.949299557 Hartree
100	RY(3)C9 s(65.69%)p0.34(22.09%)d0.19(12.21%)	0.000391410	1.359595313 Hartree
101	RY(4)C9 s(21.71%)p3.51(76.20%)d0.10(2.09%)	0.000092102	0.931762606 Hartree
102	RY(5)C9 s(0.99%)p10.74(10.61%)d89.50(88.40%)	0.000017541	1.820928838 Hartree
103	RY(6)C9 s(2.04%)p0.51(1.05%)d47.47(96.91%)	0.000010384	1.933499369 Hartree
104	RY(7)C9 s(1.00%)p3.64(3.64%)d95.33(95.36%)	0.000004989	1.933441005 Hartree
105	RY(8)C9 s(4.37%)p0.62(2.71%)d21.29(92.92%)	0.000003874	2.098356923 Hartree
106	RY(9)C9 s(93.55%)p0.03(3.10%)d0.04(3.35%)	0.000000483	3.842544162 Hartree
107	RY(10)C9 s(3.15%)p3.27(10.33%)d27.44(86.52%)	0.000000779	2.035484664 Hartree
108	RY(1)H10 s(100.00%)	0.000882049	0.676163071 Hartree
109	RY(1)H11 s(100.00%)	0.001273067	0.683446849 Hartree
110	RY(1)H12 s(100.00%)	0.000700901	0.712450818 Hartree
111	RY(1)H13 s(100.00%)	0.002207817	0.683322398 Hartree
112	RY(1)H14 s(100.00%)	0.001646356	0.700785776 Hartree
113	RY(1)H15 s(100.00%)	0.001926655	0.696534889 Hartree
114	RY(1)H16 s(100.00%)	0.001423359	0.718326517 Hartree
115	RY(1)H17 s(100.00%)	0.001670591	0.682936652 Hartree
116	RY(1)H18 s(100.00%)	0.000791266	0.660838454 Hartree
117	RY(1)H19 s(100.00%)	0.001059916	0.674132637 Hartree
118	RY(1)H20 s(100.00%)	0.001069374	0.675447944 Hartree

Natural Bond Orbitals

Display Range		- / 118
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	119	1.999997216	-10.170142210 Hartree
2	CR(1)C2	120	1.999997156	-10.175751032 Hartree
3	CR(1)C3	121	1.999997239	-10.172440618 Hartree
4	CR(1)C4	122	1.999997004	-10.183048177 Hartree
5	CR(1)C5	123	1.999997195	-10.168085979 Hartree
6	CR(1)C9	124	1.999997194	-10.168077255 Hartree
7	BD(1)C1-C2	125, 126	1.990168856	-0.500119371 Hartree
8	BD(1)C1-H18	127, 128	1.990689068	-0.454626452 Hartree
9	BD(1)C1-H19	129, 130	1.991229647	-0.454147047 Hartree
10	BD(1)C1-H20	131, 132	1.991306505	-0.454135178 Hartree
11	BD(1)C2-C3	133, 134	1.985544915	-0.496011998 Hartree
12	BD(1)C2-H16	135, 136	1.981334615	-0.448154219 Hartree
13	BD(1)C2-H17	137, 138	1.981627577	-0.446817310 Hartree
14	BD(1)C3-C4	139, 140	1.979117284	-0.491552003 Hartree
15	BD(1)C3-H14	141, 142	1.981378418	-0.444385008 Hartree
16	BD(1)C3-H15	143, 144	1.981531716	-0.444901678 Hartree
17	BD(1)C4-C5	145, 146	1.984050348	-0.495161626 Hartree
18	BD(1)C4-C9	147, 148	1.984566710	-0.495548656 Hartree
19	BD(1)C4-H13	149, 150	1.971286138	-0.441055723 Hartree
20	BD(1)C5-H6	151, 152	1.990745611	-0.453717934 Hartree
21	BD(1)C5-H7	153, 154	1.990547579	-0.453719204 Hartree
22	BD(1)C5-H8	155, 156	1.991070967	-0.452969391 Hartree
23	BD(1)C9-H10	157, 158	1.990262567	-0.453416927 Hartree
24	BD(1)C9-H11	159, 160	1.991007455	-0.452980600 Hartree
25	BD(1)C9-H12	161, 162	1.990295480	-0.454973399 Hartree
26	BD*(1)C1-C2		0.005822570	0.401690196 Hartree
27	BD*(1)C1-H18		0.004944820	0.464596870 Hartree
28	BD*(1)C1-H19		0.007984196	0.459314579 Hartree
29	BD*(1)C1-H20		0.008093732	0.459045571 Hartree
30	BD*(1)C2-C3		0.013764127	0.405589159 Hartree
31	BD*(1)C2-H16		0.014373265	0.463949899 Hartree
32	BD*(1)C2-H17		0.014609200	0.458159270 Hartree
33	BD*(1)C3-C4		0.020349611	0.399514770 Hartree
34	BD*(1)C3-H14		0.013567032	0.456587504 Hartree
35	BD*(1)C3-H15		0.016124530	0.451757418 Hartree
36	BD*(1)C4-C5		0.012588612	0.395566223 Hartree
37	BD*(1)C4-C9		0.015514485	0.393415026 Hartree
38	BD*(1)C4-H13		0.020702218	0.460862280 Hartree
39	BD*(1)C5-H6		0.005618290	0.462578945 Hartree
40	BD*(1)C5-H7		0.005984620	0.462511140 Hartree
41	BD*(1)C5-H8		0.008838056	0.455789062 Hartree
42	BD*(1)C9-H10		0.005725119	0.462124825 Hartree
43	BD*(1)C9-H11		0.008811131	0.454701488 Hartree
44	BD*(1)C9-H12		0.006071008	0.467491654 Hartree
45	RY(1)C1	163	0.001981064	0.942936801 Hartree
46	RY(2)C1	164	0.001303971	0.992617837 Hartree
47	RY(3)C1	165	0.000146412	1.740202919 Hartree
48	RY(4)C1	166	0.000084531	0.690056690 Hartree
49	RY(5)C1	167	0.000007744	1.817525059 Hartree
50	RY(6)C1	168	0.000004270	1.795830995 Hartree
51	RY(7)C1	169	0.000000266	2.293080226 Hartree
52	RY(8)C1	170	0.000001263	3.105533927 Hartree
53	RY(9)C1	171	0.000000091	2.355638462 Hartree
54	RY(10)C1	172	0.000000606	1.968933305 Hartree
55	RY(1)C2	173	0.002790774	1.087993528 Hartree
56	RY(2)C2	174	0.001821896	0.961785006 Hartree
57	RY(3)C2	175	0.000858007	1.054304144 Hartree
58	RY(4)C2	176	0.000202665	1.881561940 Hartree
59	RY(5)C2	177	0.000143371	2.366745466 Hartree
60	RY(6)C2	178	0.000059391	1.826620469 Hartree
61	RY(7)C2	179	0.000026061	1.487372716 Hartree
62	RY(8)C2	180	0.000004327	3.590563486 Hartree
63	RY(9)C2	181	0.000000611	2.044392392 Hartree
64	RY(10)C2	182	0.000001003	2.082093122 Hartree
65	RY(1)C3	183	0.003833419	1.098784153 Hartree
66	RY(2)C3	184	0.002407486	0.902406712 Hartree
67	RY(3)C3	185	0.001967694	1.074057544 Hartree
68	RY(4)C3	186	0.000397512	1.680442336 Hartree
69	RY(5)C3	187	0.000189763	1.996336430 Hartree
70	RY(6)C3	188	0.000072868	1.825479197 Hartree
71	RY(7)C3	189	0.000013451	2.141574325 Hartree
72	RY(8)C3	190	0.000009022	2.659659827 Hartree
73	RY(9)C3	191	0.000002512	2.278930693 Hartree
74	RY(10)C3	192	0.000001114	2.992121197 Hartree
75	RY(1)C4	193	0.003239641	1.160460710 Hartree
76	RY(2)C4	194	0.001882892	0.964363932 Hartree
77	RY(3)C4	195	0.001301327	0.903591623 Hartree
78	RY(4)C4	196	0.000354779	2.011475747 Hartree
79	RY(5)C4	197	0.000303271	1.973349249 Hartree
80	RY(6)C4	198	0.000155007	2.220561382 Hartree
81	RY(7)C4	199	0.000136725	2.454654298 Hartree
82	RY(8)C4	200	0.000085988	2.090718602 Hartree
83	RY(9)C4	201	0.000029565	1.886263127 Hartree
84	RY(10)C4	202	0.000002533	3.300850113 Hartree
85	RY(1)C5	203	0.002381308	0.926080711 Hartree
86	RY(2)C5	204	0.001793944	0.963647810 Hartree
87	RY(3)C5	205	0.000349721	1.426184701 Hartree
88	RY(4)C5	206	0.000067806	0.927843979 Hartree
89	RY(5)C5	207	0.000012679	1.821701590 Hartree
90	RY(6)C5	208	0.000010006	1.835666144 Hartree
91	RY(7)C5	209	0.000003107	2.139983946 Hartree
92	RY(8)C5	210	0.000001195	2.246649767 Hartree
93	RY(9)C5	211	0.000000176	3.146516745 Hartree
94	RY(10)C5	212	0.000000490	2.421695454 Hartree
95	RY(1)H6	213	0.000898625	0.674272618 Hartree
96	RY(1)H7	214	0.000857809	0.678828301 Hartree
97	RY(1)H8	215	0.001229307	0.683259713 Hartree
98	RY(1)C9	216	0.002220188	0.928551921 Hartree
99	RY(2)C9	217	0.001944748	0.949299557 Hartree
100	RY(3)C9	218	0.000391410	1.359595313 Hartree
101	RY(4)C9	219	0.000092102	0.931762606 Hartree
102	RY(5)C9	220	0.000017541	1.820928838 Hartree
103	RY(6)C9	221	0.000010384	1.933499369 Hartree
104	RY(7)C9	222	0.000004989	1.933441005 Hartree
105	RY(8)C9	223	0.000003874	2.098356923 Hartree
106	RY(9)C9	224	0.000000483	3.842544162 Hartree
107	RY(10)C9	225	0.000000779	2.035484664 Hartree
108	RY(1)H10	226	0.000882049	0.676163071 Hartree
109	RY(1)H11	227	0.001273067	0.683446849 Hartree
110	RY(1)H12	228	0.000700901	0.712450818 Hartree
111	RY(1)H13	229	0.002207817	0.683322398 Hartree
112	RY(1)H14	230	0.001646356	0.700785776 Hartree
113	RY(1)H15	231	0.001926655	0.696534889 Hartree
114	RY(1)H16	232	0.001423359	0.718326517 Hartree
115	RY(1)H17	233	0.001670591	0.682936652 Hartree
116	RY(1)H18	234	0.000791266	0.660838454 Hartree
117	RY(1)H19	235	0.001059916	0.674132637 Hartree
118	RY(1)H20	236	0.001069374	0.675447944 Hartree

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