WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H10
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-234.56189269 Hartree
Dipole Moment	1.5026 Debye
Server	batch (126886)
CPU time	43.8 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.281099
2	C	-0.119368
3	C	-0.119368
4	C	-0.281099
5	C	-0.271426
6	C	-0.271426
7	H	0.139321
8	H	0.141906
9	H	0.141906
10	H	0.139321
11	H	0.133849
12	H	0.143539
13	H	0.113279
14	H	0.113279
15	H	0.133849
16	H	0.143539

Molecular Orbitals

Display Range		- / 110
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.19459 Hartree
2	-	2	-10.19459 Hartree
3	-	2	-10.19098 Hartree
4	-	2	-10.19080 Hartree
5	-	2	-10.17329 Hartree
6	-	2	-10.17253 Hartree
7	-	2	-0.83786 Hartree
8	-	2	-0.73803 Hartree
9	-	2	-0.72677 Hartree
10	-	2	-0.60649 Hartree
11	-	2	-0.57884 Hartree
12	-	2	-0.55073 Hartree
13	-	2	-0.45066 Hartree
14	-	2	-0.44607 Hartree
15	-	2	-0.43727 Hartree
16	-	2	-0.42652 Hartree
17	-	2	-0.36836 Hartree
18	-	2	-0.35660 Hartree
19	-	2	-0.34135 Hartree
20	-	2	-0.33892 Hartree
21	-	2	-0.33483 Hartree
22	-	2	-0.32327 Hartree
23	-	2	-0.19798 Hartree
24	-	0	-0.02544 Hartree
25	-	0	0.09817 Hartree
26	-	0	0.10383 Hartree
27	-	0	0.12820 Hartree
28	-	0	0.14770 Hartree
29	-	0	0.15399 Hartree
30	-	0	0.17274 Hartree
31	-	0	0.17482 Hartree
32	-	0	0.18042 Hartree
33	-	0	0.18993 Hartree
34	-	0	0.19534 Hartree
35	-	0	0.21716 Hartree
36	-	0	0.22012 Hartree
37	-	0	0.26057 Hartree
38	-	0	0.27010 Hartree
39	-	0	0.31896 Hartree
40	-	0	0.37512 Hartree
41	-	0	0.51497 Hartree
42	-	0	0.51845 Hartree
43	-	0	0.53111 Hartree
44	-	0	0.55503 Hartree
45	-	0	0.56872 Hartree
46	-	0	0.58488 Hartree
47	-	0	0.60273 Hartree
48	-	0	0.61536 Hartree
49	-	0	0.62082 Hartree
50	-	0	0.66027 Hartree
51	-	0	0.67717 Hartree
52	-	0	0.68383 Hartree
53	-	0	0.75480 Hartree
54	-	0	0.76894 Hartree
55	-	0	0.80908 Hartree
56	-	0	0.81925 Hartree
57	-	0	0.84631 Hartree
58	-	0	0.86309 Hartree
59	-	0	0.87919 Hartree
60	-	0	0.88628 Hartree
61	-	0	0.90917 Hartree
62	-	0	0.91185 Hartree
63	-	0	0.92729 Hartree
64	-	0	0.93436 Hartree
65	-	0	0.95484 Hartree
66	-	0	0.96344 Hartree
67	-	0	1.04450 Hartree
68	-	0	1.05290 Hartree
69	-	0	1.07622 Hartree
70	-	0	1.27919 Hartree
71	-	0	1.33670 Hartree
72	-	0	1.37469 Hartree
73	-	0	1.40623 Hartree
74	-	0	1.42195 Hartree
75	-	0	1.57492 Hartree
76	-	0	1.64971 Hartree
77	-	0	1.67154 Hartree
78	-	0	1.71897 Hartree
79	-	0	1.73169 Hartree
80	-	0	1.83899 Hartree
81	-	0	1.85608 Hartree
82	-	0	1.92829 Hartree
83	-	0	1.95691 Hartree
84	-	0	1.97305 Hartree
85	-	0	2.00178 Hartree
86	-	0	2.02417 Hartree
87	-	0	2.03944 Hartree
88	-	0	2.05416 Hartree
89	-	0	2.12923 Hartree
90	-	0	2.17893 Hartree
91	-	0	2.22282 Hartree
92	-	0	2.25240 Hartree
93	-	0	2.30924 Hartree
94	-	0	2.32258 Hartree
95	-	0	2.36424 Hartree
96	-	0	2.38627 Hartree
97	-	0	2.42458 Hartree
98	-	0	2.45950 Hartree
99	-	0	2.61024 Hartree
100	-	0	2.65280 Hartree
101	-	0	2.68392 Hartree
102	-	0	2.74128 Hartree
103	-	0	2.76773 Hartree
104	-	0	2.83505 Hartree
105	-	0	4.12602 Hartree
106	-	0	4.23737 Hartree
107	-	0	4.28419 Hartree
108	-	0	4.50625 Hartree
109	-	0	4.54774 Hartree
110	-	0	4.56286 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.47099
2	C	-0.22259
3	C	-0.22259
4	C	-0.47099
5	C	-0.46273
6	C	-0.46273
7	H	0.23024
8	H	0.24870
9	H	0.24870
10	H	0.23024
11	H	0.23671
12	H	0.23742
13	H	0.20324
14	H	0.20324
15	H	0.23671
16	H	0.23742

Natural Atomic Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996995	-10.194563076 Hartree
2	C1 Val(2s)	1.066346215	-0.171144663 Hartree
3	C1 Ryd(3s)	0.000473161	1.462955920 Hartree
4	C1 Ryd(4s)	0.000029819	4.255440202 Hartree
5	C1 Val(2p)	1.216382992	-0.076556449 Hartree
6	C1 Ryd(3p)	0.002508866	0.780154498 Hartree
7	C1 Val(2p)	1.174319482	-0.067905918 Hartree
8	C1 Ryd(3p)	0.003143268	0.748898046 Hartree
9	C1 Val(2p)	1.001450535	-0.056512792 Hartree
10	C1 Ryd(3p)	0.001823305	0.617772349 Hartree
11	C1 Ryd(3d)	0.000643137	2.050019454 Hartree
12	C1 Ryd(3d)	0.000360072	1.967315781 Hartree
13	C1 Ryd(3d)	0.000707784	2.148058996 Hartree
14	C1 Ryd(3d)	0.001587436	2.183210478 Hartree
15	C1 Ryd(3d)	0.001215506	2.081753647 Hartree
16	C2 Cor(1s)	1.999997211	-10.172888252 Hartree
17	C2 Val(2s)	1.014555314	-0.115993759 Hartree
18	C2 Ryd(3s)	0.000945518	1.349171276 Hartree
19	C2 Ryd(4s)	0.000058387	4.386791313 Hartree
20	C2 Val(2p)	1.153159742	-0.028606852 Hartree
21	C2 Ryd(3p)	0.003100589	0.825900261 Hartree
22	C2 Val(2p)	1.064150833	-0.010586313 Hartree
23	C2 Ryd(3p)	0.003478744	0.662822406 Hartree
24	C2 Val(2p)	0.972199910	-0.064955742 Hartree
25	C2 Ryd(3p)	0.006614238	0.696629838 Hartree
26	C2 Ryd(3d)	0.000630703	2.194896707 Hartree
27	C2 Ryd(3d)	0.000515711	1.989030453 Hartree
28	C2 Ryd(3d)	0.001058890	2.145449161 Hartree
29	C2 Ryd(3d)	0.001253701	2.256820794 Hartree
30	C2 Ryd(3d)	0.000872987	2.101195990 Hartree
31	C3 Cor(1s)	1.999997211	-10.172888252 Hartree
32	C3 Val(2s)	1.014555314	-0.115993759 Hartree
33	C3 Ryd(3s)	0.000945518	1.349171276 Hartree
34	C3 Ryd(4s)	0.000058387	4.386791313 Hartree
35	C3 Val(2p)	1.153159742	-0.028606852 Hartree
36	C3 Ryd(3p)	0.003100589	0.825900261 Hartree
37	C3 Val(2p)	1.064150833	-0.010586313 Hartree
38	C3 Ryd(3p)	0.003478744	0.662822406 Hartree
39	C3 Val(2p)	0.972199910	-0.064955742 Hartree
40	C3 Ryd(3p)	0.006614238	0.696629838 Hartree
41	C3 Ryd(3d)	0.000630703	2.194896707 Hartree
42	C3 Ryd(3d)	0.000515711	1.989030453 Hartree
43	C3 Ryd(3d)	0.001058890	2.145449161 Hartree
44	C3 Ryd(3d)	0.001253701	2.256820794 Hartree
45	C3 Ryd(3d)	0.000872987	2.101195990 Hartree
46	C4 Cor(1s)	1.999996995	-10.194563076 Hartree
47	C4 Val(2s)	1.066346215	-0.171144663 Hartree
48	C4 Ryd(3s)	0.000473161	1.462955919 Hartree
49	C4 Ryd(4s)	0.000029819	4.255440205 Hartree
50	C4 Val(2p)	1.216382992	-0.076556449 Hartree
51	C4 Ryd(3p)	0.002508866	0.780154498 Hartree
52	C4 Val(2p)	1.174319482	-0.067905918 Hartree
53	C4 Ryd(3p)	0.003143268	0.748898046 Hartree
54	C4 Val(2p)	1.001450535	-0.056512792 Hartree
55	C4 Ryd(3p)	0.001823305	0.617772349 Hartree
56	C4 Ryd(3d)	0.000643137	2.050019454 Hartree
57	C4 Ryd(3d)	0.000360072	1.967315781 Hartree
58	C4 Ryd(3d)	0.000707784	2.148058996 Hartree
59	C4 Ryd(3d)	0.001587436	2.183210478 Hartree
60	C4 Ryd(3d)	0.001215506	2.081753647 Hartree
61	C5 Cor(1s)	1.999997127	-10.190861841 Hartree
62	C5 Val(2s)	1.068362888	-0.181850695 Hartree
63	C5 Ryd(3s)	0.000808353	1.521537531 Hartree
64	C5 Ryd(4s)	0.000022537	4.211068607 Hartree
65	C5 Val(2p)	1.222762983	-0.080002013 Hartree
66	C5 Ryd(3p)	0.002136642	0.783344601 Hartree
67	C5 Val(2p)	1.053249355	-0.052385461 Hartree
68	C5 Ryd(3p)	0.001315223	0.658795580 Hartree
69	C5 Val(2p)	1.107776468	-0.067333758 Hartree
70	C5 Ryd(3p)	0.002178607	0.726753217 Hartree
71	C5 Ryd(3d)	0.000440808	1.944481814 Hartree
72	C5 Ryd(3d)	0.000667832	2.009830858 Hartree
73	C5 Ryd(3d)	0.000741299	2.080542059 Hartree
74	C5 Ryd(3d)	0.001285946	2.209481381 Hartree
75	C5 Ryd(3d)	0.000981181	2.118927221 Hartree
76	C6 Cor(1s)	1.999997127	-10.190861841 Hartree
77	C6 Val(2s)	1.068362888	-0.181850695 Hartree
78	C6 Ryd(3s)	0.000808353	1.521537531 Hartree
79	C6 Ryd(4s)	0.000022537	4.211068612 Hartree
80	C6 Val(2p)	1.222762983	-0.080002013 Hartree
81	C6 Ryd(3p)	0.002136642	0.783344601 Hartree
82	C6 Val(2p)	1.053249355	-0.052385461 Hartree
83	C6 Ryd(3p)	0.001315223	0.658795580 Hartree
84	C6 Val(2p)	1.107776468	-0.067333758 Hartree
85	C6 Ryd(3p)	0.002178607	0.726753217 Hartree
86	C6 Ryd(3d)	0.000440808	1.944481814 Hartree
87	C6 Ryd(3d)	0.000667832	2.009830858 Hartree
88	C6 Ryd(3d)	0.000741299	2.080542059 Hartree
89	C6 Ryd(3d)	0.001285946	2.209481381 Hartree
90	C6 Ryd(3d)	0.000981181	2.118927221 Hartree
91	H7 Val(1s)	0.767887810	0.101336891 Hartree
92	H7 Ryd(2s)	0.001876653	0.673221177 Hartree
93	H8 Val(1s)	0.750044248	0.107858631 Hartree
94	H8 Ryd(2s)	0.001250935	0.651029664 Hartree
95	H9 Val(1s)	0.750044248	0.107858631 Hartree
96	H9 Ryd(2s)	0.001250935	0.651029664 Hartree
97	H10 Val(1s)	0.767887810	0.101336891 Hartree
98	H10 Ryd(2s)	0.001876653	0.673221177 Hartree
99	H11 Val(1s)	0.761618898	0.112347882 Hartree
100	H11 Ryd(2s)	0.001674494	0.645366987 Hartree
101	H12 Val(1s)	0.760935651	0.104135444 Hartree
102	H12 Ryd(2s)	0.001642119	0.668892249 Hartree
103	H13 Val(1s)	0.795075906	0.096362048 Hartree
104	H13 Ryd(2s)	0.001684988	0.694021097 Hartree
105	H14 Val(1s)	0.795075906	0.096362048 Hartree
106	H14 Ryd(2s)	0.001684988	0.694021097 Hartree
107	H15 Val(1s)	0.761618898	0.112347882 Hartree
108	H15 Ryd(2s)	0.001674494	0.645366987 Hartree
109	H16 Val(1s)	0.760935651	0.104135444 Hartree
110	H16 Ryd(2s)	0.001642119	0.668892249 Hartree

Natural Hybrid Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996995	-10.194563076 Hartree
2	CR(1)C2 s(100.00%)	1.999997211	-10.172888252 Hartree
3	CR(1)C3 s(100.00%)	1.999997211	-10.172888252 Hartree
4	CR(1)C4 s(100.00%)	1.999996995	-10.194563076 Hartree
5	CR(1)C5 s(100.00%)	1.999997127	-10.190861841 Hartree
6	CR(1)C6 s(100.00%)	1.999997127	-10.190861841 Hartree
7	BD(1)C1(C2) 1s(26.34%)p2.79(73.60%)d0.00(0.06%)	1.000636713	-0.059550713 Hartree
8	BD(1)C2(C1) 2s(34.47%)p1.90(65.46%)d0.00(0.07%)	0.997413568	-0.042835699 Hartree
9	BD(1)C1(C6) 1s(25.25%)p2.96(74.70%)d0.00(0.06%)	0.982370964	-0.074325282 Hartree
10	BD(1)C6(C1) 6s(25.87%)p2.86(74.08%)d0.00(0.05%)	0.992939157	-0.080766466 Hartree
11	BD(1)C1(H15) 1s(24.64%)p3.05(75.27%)d0.00(0.09%)	1.244672157	-0.111059166 Hartree
12	BD(1)H15(C1) 15s(100.00%)	0.761607851	0.114571637 Hartree
13	BD(1)C1(H16) 1s(23.67%)p3.22(76.25%)d0.00(0.09%)	1.236497055	-0.112379933 Hartree
14	BD(1)H16(C1) 16s(100.00%)	0.760928023	0.105986956 Hartree
15	BD(1)C2(C3) 2s(38.46%)p1.60(61.47%)d0.00(0.08%)	1.000670166	0.014533537 Hartree
16	BD(1)C3(C2) 3s(38.46%)p1.60(61.47%)d0.00(0.08%)	1.000670166	0.014533537 Hartree
17	BD(2)C2(C3) 2s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.014728431	-0.086157245 Hartree
18	BD(2)C3(C2) 3s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.014728431	-0.086157245 Hartree
19	BD(1)C2(H14) 2s(26.99%)p2.70(72.91%)d0.00(0.10%)	1.200881327	-0.089572435 Hartree
20	BD(1)H14(C2) 14s(100.00%)	0.795059735	0.098935327 Hartree
21	BD(1)C3(C4) 3s(34.47%)p1.90(65.46%)d0.00(0.07%)	0.997413568	-0.042835699 Hartree
22	BD(1)C4(C3) 4s(26.34%)p2.79(73.60%)d0.00(0.06%)	1.000636713	-0.059550713 Hartree
23	BD(1)C3(H13) 3s(26.99%)p2.70(72.91%)d0.00(0.10%)	1.200881327	-0.089572435 Hartree
24	BD(1)H13(C3) 13s(100.00%)	0.795059735	0.098935327 Hartree
25	BD(1)C4(C5) 4s(25.25%)p2.96(74.70%)d0.00(0.06%)	0.982370964	-0.074325282 Hartree
26	BD(1)C5(C4) 5s(25.87%)p2.86(74.08%)d0.00(0.05%)	0.992939157	-0.080766466 Hartree
27	BD(1)C4(H11) 4s(24.64%)p3.05(75.27%)d0.00(0.09%)	1.244672157	-0.111059166 Hartree
28	BD(1)H11(C4) 11s(100.00%)	0.761607851	0.114571637 Hartree
29	BD(1)C4(H12) 4s(23.67%)p3.22(76.25%)d0.00(0.09%)	1.236497055	-0.112379933 Hartree
30	BD(1)H12(C4) 12s(100.00%)	0.760928023	0.105986956 Hartree
31	BD(1)C5(C6) 5s(27.87%)p2.59(72.08%)d0.00(0.05%)	1.001217712	-0.069232801 Hartree
32	BD(1)C6(C5) 6s(27.87%)p2.59(72.08%)d0.00(0.05%)	1.001217712	-0.069232801 Hartree
33	BD(1)C5(H9) 5s(23.28%)p3.29(76.63%)d0.00(0.09%)	1.233422663	-0.108068182 Hartree
34	BD(1)H9(C5) 9s(100.00%)	0.750041842	0.108909009 Hartree
35	BD(1)C5(H10) 5s(22.93%)p3.36(76.98%)d0.00(0.09%)	1.229518425	-0.108878705 Hartree
36	BD(1)H10(C5) 10s(100.00%)	0.767882012	0.102951657 Hartree
37	BD(1)C6(H7) 6s(22.93%)p3.36(76.98%)d0.00(0.09%)	1.229518425	-0.108878705 Hartree
38	BD(1)H7(C6) 7s(100.00%)	0.767882012	0.102951657 Hartree
39	BD(1)C6(H8) 6s(23.28%)p3.29(76.63%)d0.00(0.09%)	1.233422663	-0.108068182 Hartree
40	BD(1)H8(C6) 8s(100.00%)	0.750041842	0.108909009 Hartree
41	RY(1)C1 s(2.71%)p31.96(86.73%)d3.89(10.55%)	0.003776199	1.153909859 Hartree
42	RY(2)C1 s(1.24%)p57.48(71.47%)d21.94(27.28%)	0.001996293	0.994854339 Hartree
43	RY(3)C1 s(11.05%)p5.38(59.45%)d2.67(29.50%)	0.000401101	1.102812408 Hartree
44	RY(4)C1 s(59.65%)p0.27(16.26%)d0.40(24.09%)	0.000365169	1.628064106 Hartree
45	RY(5)C1 s(4.67%)p0.39(1.81%)d20.02(93.52%)	0.000151430	1.815777289 Hartree
46	RY(6)C1 s(15.63%)p0.55(8.56%)d4.85(75.82%)	0.000081093	2.288319253 Hartree
47	RY(7)C1 s(7.20%)p5.42(39.03%)d7.46(53.76%)	0.000028672	1.490488772 Hartree
48	RY(8)C1 s(21.24%)p0.18(3.81%)d3.53(74.95%)	0.000010969	2.212660542 Hartree
49	RY(9)C1 s(16.87%)p0.39(6.57%)d4.54(76.56%)	0.000002651	2.359101673 Hartree
50	RY(10)C1 s(59.83%)p0.11(6.49%)d0.56(33.68%)	0.000001110	3.234786401 Hartree
51	RY(1)C2 s(2.79%)p32.19(89.89%)d2.62(7.32%)	0.005121905	1.039981269 Hartree
52	RY(2)C2 s(0.96%)p99.85(95.64%)d3.55(3.40%)	0.001962063	0.709360884 Hartree
53	RY(3)C2 s(0.44%)p99.99(76.74%)d51.86(22.82%)	0.001035161	1.058502569 Hartree
54	RY(4)C2 s(88.99%)p0.03(2.66%)d0.09(8.35%)	0.000438291	1.519966132 Hartree
55	RY(5)C2 s(1.44%)p3.49(5.02%)d65.01(93.54%)	0.000224772	1.958677327 Hartree
56	RY(6)C2 s(3.29%)p2.58(8.48%)d26.82(88.23%)	0.000062952	2.054436831 Hartree
57	RY(7)C2 s(24.99%)p0.43(10.67%)d2.57(64.34%)	0.000044594	2.588421980 Hartree
58	RY(8)C2 s(12.93%)p0.40(5.12%)d6.34(81.94%)	0.000010347	2.143896450 Hartree
59	RY(9)C2 s(61.59%)p0.06(3.45%)d0.57(34.96%)	0.000000394	3.495277963 Hartree
60	RY(10)C2 s(2.66%)p0.96(2.56%)d35.64(94.78%)	0.000001294	2.024075970 Hartree
61	RY(1)C3 s(2.79%)p32.19(89.89%)d2.62(7.32%)	0.005121905	1.039981269 Hartree
62	RY(2)C3 s(0.96%)p99.85(95.64%)d3.55(3.40%)	0.001962063	0.709360884 Hartree
63	RY(3)C3 s(0.44%)p99.99(76.74%)d51.86(22.82%)	0.001035161	1.058502569 Hartree
64	RY(4)C3 s(88.99%)p0.03(2.66%)d0.09(8.35%)	0.000438291	1.519966133 Hartree
65	RY(5)C3 s(1.44%)p3.49(5.02%)d65.01(93.54%)	0.000224772	1.958677327 Hartree
66	RY(6)C3 s(3.29%)p2.58(8.48%)d26.82(88.23%)	0.000062952	2.054436832 Hartree
67	RY(7)C3 s(24.99%)p0.43(10.67%)d2.57(64.34%)	0.000044594	2.588421979 Hartree
68	RY(8)C3 s(12.93%)p0.40(5.12%)d6.34(81.94%)	0.000010347	2.143896448 Hartree
69	RY(9)C3 s(61.59%)p0.06(3.45%)d0.57(34.96%)	0.000000394	3.495277964 Hartree
70	RY(10)C3 s(2.66%)p0.96(2.56%)d35.64(94.78%)	0.000001294	2.024075971 Hartree
71	RY(1)C4 s(2.71%)p31.96(86.73%)d3.89(10.55%)	0.003776199	1.153909859 Hartree
72	RY(2)C4 s(1.24%)p57.48(71.47%)d21.94(27.28%)	0.001996293	0.994854339 Hartree
73	RY(3)C4 s(11.05%)p5.38(59.45%)d2.67(29.50%)	0.000401101	1.102812408 Hartree
74	RY(4)C4 s(59.65%)p0.27(16.26%)d0.40(24.09%)	0.000365169	1.628064106 Hartree
75	RY(5)C4 s(4.67%)p0.39(1.81%)d20.02(93.52%)	0.000151430	1.815777289 Hartree
76	RY(6)C4 s(15.63%)p0.55(8.56%)d4.85(75.82%)	0.000081093	2.288319252 Hartree
77	RY(7)C4 s(7.20%)p5.42(39.03%)d7.46(53.76%)	0.000028672	1.490488773 Hartree
78	RY(8)C4 s(21.24%)p0.18(3.81%)d3.53(74.95%)	0.000010969	2.212660539 Hartree
79	RY(9)C4 s(16.87%)p0.39(6.57%)d4.54(76.56%)	0.000002651	2.359101676 Hartree
80	RY(10)C4 s(59.83%)p0.11(6.49%)d0.56(33.68%)	0.000001110	3.234786404 Hartree
81	RY(1)C5 s(3.80%)p22.99(87.27%)d2.35(8.94%)	0.002818971	1.093492525 Hartree
82	RY(2)C5 s(0.33%)p99.99(73.55%)d79.64(26.12%)	0.001175919	1.057754897 Hartree
83	RY(3)C5 s(40.01%)p1.25(50.17%)d0.25(9.82%)	0.000725671	1.124717169 Hartree
84	RY(4)C5 s(47.60%)p0.90(42.64%)d0.21(9.76%)	0.000519942	1.297147185 Hartree
85	RY(5)C5 s(7.94%)p0.24(1.90%)d11.36(90.17%)	0.000199837	1.992136157 Hartree
86	RY(6)C5 s(0.60%)p13.77(8.21%)d99.99(91.19%)	0.000132023	1.947258734 Hartree
87	RY(7)C5 s(7.15%)p1.46(10.43%)d11.52(82.41%)	0.000038974	2.083436886 Hartree
88	RY(8)C5 s(0.33%)p10.15(3.34%)d99.99(96.34%)	0.000016643	1.910372581 Hartree
89	RY(9)C5 s(29.88%)p0.56(16.60%)d1.79(53.53%)	0.000001605	2.433820150 Hartree
90	RY(10)C5 s(62.43%)p0.10(6.13%)d0.50(31.43%)	0.000002578	3.310000812 Hartree
91	RY(1)C6 s(3.80%)p22.99(87.27%)d2.35(8.94%)	0.002818971	1.093492524 Hartree
92	RY(2)C6 s(0.33%)p99.99(73.55%)d79.64(26.12%)	0.001175919	1.057754897 Hartree
93	RY(3)C6 s(40.01%)p1.25(50.17%)d0.25(9.82%)	0.000725671	1.124717169 Hartree
94	RY(4)C6 s(47.60%)p0.90(42.64%)d0.21(9.76%)	0.000519942	1.297147185 Hartree
95	RY(5)C6 s(7.94%)p0.24(1.90%)d11.36(90.17%)	0.000199837	1.992136158 Hartree
96	RY(6)C6 s(0.60%)p13.77(8.21%)d99.99(91.19%)	0.000132023	1.947258734 Hartree
97	RY(7)C6 s(7.15%)p1.46(10.43%)d11.52(82.41%)	0.000038974	2.083436886 Hartree
98	RY(8)C6 s(0.33%)p10.15(3.34%)d99.99(96.34%)	0.000016643	1.910372580 Hartree
99	RY(9)C6 s(29.88%)p0.56(16.60%)d1.79(53.53%)	0.000001605	2.433820171 Hartree
100	RY(10)C6 s(62.43%)p0.10(6.13%)d0.50(31.43%)	0.000002578	3.310000796 Hartree
101	RY(1)H7 s(100.00%)	0.001882451	0.671606411 Hartree
102	RY(1)H8 s(100.00%)	0.001253342	0.649979286 Hartree
103	RY(1)H9 s(100.00%)	0.001253342	0.649979286 Hartree
104	RY(1)H10 s(100.00%)	0.001882451	0.671606411 Hartree
105	RY(1)H11 s(100.00%)	0.001685541	0.643143231 Hartree
106	RY(1)H12 s(100.00%)	0.001649747	0.667040737 Hartree
107	RY(1)H13 s(100.00%)	0.001701158	0.691447818 Hartree
108	RY(1)H14 s(100.00%)	0.001701158	0.691447818 Hartree
109	RY(1)H15 s(100.00%)	0.001685541	0.643143231 Hartree
110	RY(1)H16 s(100.00%)	0.001649747	0.667040737 Hartree

Natural Bond Orbitals

Display Range		- / 110
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	482	1.999996995	-10.194563076 Hartree
2	CR(1)C2	483	1.999997211	-10.172888252 Hartree
3	CR(1)C3	484	1.999997211	-10.172888252 Hartree
4	CR(1)C4	485	1.999996995	-10.194563076 Hartree
5	CR(1)C5	486	1.999997127	-10.190861841 Hartree
6	CR(1)C6	487	1.999997127	-10.190861841 Hartree
7	BD(1)C1-C2	488, 489	1.982310914	-0.510138161 Hartree
8	BD(1)C1-C6	490, 491	1.951783450	-0.478675215 Hartree
9	BD(1)C1-H15	492, 493	1.988531451	-0.464184418 Hartree
10	BD(1)C1-H16	494, 495	1.983109881	-0.464213064 Hartree
11	BD(1)C2-C3	496, 497	1.988884363	-0.567636496 Hartree
12	BD(2)C2-C3	498, 499	1.927085317	-0.247154663 Hartree
13	BD(1)C2-H14	500, 501	1.975544298	-0.458926030 Hartree
14	BD(1)C3-C4	502, 503	1.982310914	-0.510138161 Hartree
15	BD(1)C3-H13	504, 505	1.975544298	-0.458926030 Hartree
16	BD(1)C4-C5	506, 507	1.951783450	-0.478675215 Hartree
17	BD(1)C4-H11	508, 509	1.988531451	-0.464184418 Hartree
18	BD(1)C4-H12	510, 511	1.983109881	-0.464213064 Hartree
19	BD(1)C5-C6	512, 513	1.990807818	-0.504609735 Hartree
20	BD(1)C5-H9	514, 515	1.973464563	-0.460918448 Hartree
21	BD(1)C5-H10	516, 517	1.985184346	-0.459727831 Hartree
22	BD(1)C6-H7	518, 519	1.985184346	-0.459727831 Hartree
23	BD(1)C6-H8	520, 521	1.973464563	-0.460918448 Hartree
24	BD*(1)C1-C2		0.015739367	0.407751749 Hartree
25	BD*(1)C1-C6		0.023526670	0.323583467 Hartree
26	BD*(1)C1-H15		0.017748558	0.467696889 Hartree
27	BD*(1)C1-H16		0.014315197	0.457820087 Hartree
28	BD*(1)C2-C3		0.012455969	0.596703570 Hartree
29	BD*(2)C2-C3		0.102371546	0.074840174 Hartree
30	BD*(1)C2-H14		0.020396765	0.468288922 Hartree
31	BD*(1)C3-C4		0.015739367	0.407751749 Hartree
32	BD*(1)C3-H13		0.020396765	0.468288922 Hartree
33	BD*(1)C4-C5		0.023526670	0.323583467 Hartree
34	BD*(1)C4-H11		0.017748558	0.467696889 Hartree
35	BD*(1)C4-H12		0.014315197	0.457820087 Hartree
36	BD*(1)C5-C6		0.011627606	0.366144133 Hartree
37	BD*(1)C5-H9		0.009999942	0.461759275 Hartree
38	BD*(1)C5-H10		0.012216091	0.453800782 Hartree
39	BD*(1)C6-H7		0.012216091	0.453800782 Hartree
40	BD*(1)C6-H8		0.009999942	0.461759275 Hartree
41	RY(1)C1	522	0.003776199	1.153909859 Hartree
42	RY(2)C1	523	0.001996293	0.994854339 Hartree
43	RY(3)C1	524	0.000401101	1.102812408 Hartree
44	RY(4)C1	525	0.000365169	1.628064106 Hartree
45	RY(5)C1	526	0.000151430	1.815777289 Hartree
46	RY(6)C1	527	0.000081093	2.288319253 Hartree
47	RY(7)C1	528	0.000028672	1.490488772 Hartree
48	RY(8)C1	529	0.000010969	2.212660542 Hartree
49	RY(9)C1	530	0.000002651	2.359101673 Hartree
50	RY(10)C1	531	0.000001110	3.234786401 Hartree
51	RY(1)C2	532	0.005121905	1.039981269 Hartree
52	RY(2)C2	533	0.001962063	0.709360884 Hartree
53	RY(3)C2	534	0.001035161	1.058502569 Hartree
54	RY(4)C2	535	0.000438291	1.519966132 Hartree
55	RY(5)C2	536	0.000224772	1.958677327 Hartree
56	RY(6)C2	537	0.000062952	2.054436831 Hartree
57	RY(7)C2	538	0.000044594	2.588421980 Hartree
58	RY(8)C2	539	0.000010347	2.143896450 Hartree
59	RY(9)C2	540	0.000000394	3.495277963 Hartree
60	RY(10)C2	541	0.000001294	2.024075970 Hartree
61	RY(1)C3	542	0.005121905	1.039981269 Hartree
62	RY(2)C3	543	0.001962063	0.709360884 Hartree
63	RY(3)C3	544	0.001035161	1.058502569 Hartree
64	RY(4)C3	545	0.000438291	1.519966133 Hartree
65	RY(5)C3	546	0.000224772	1.958677327 Hartree
66	RY(6)C3	547	0.000062952	2.054436832 Hartree
67	RY(7)C3	548	0.000044594	2.588421979 Hartree
68	RY(8)C3	549	0.000010347	2.143896448 Hartree
69	RY(9)C3	550	0.000000394	3.495277964 Hartree
70	RY(10)C3	551	0.000001294	2.024075971 Hartree
71	RY(1)C4	552	0.003776199	1.153909859 Hartree
72	RY(2)C4	553	0.001996293	0.994854339 Hartree
73	RY(3)C4	554	0.000401101	1.102812408 Hartree
74	RY(4)C4	555	0.000365169	1.628064106 Hartree
75	RY(5)C4	556	0.000151430	1.815777289 Hartree
76	RY(6)C4	557	0.000081093	2.288319252 Hartree
77	RY(7)C4	558	0.000028672	1.490488773 Hartree
78	RY(8)C4	559	0.000010969	2.212660539 Hartree
79	RY(9)C4	560	0.000002651	2.359101676 Hartree
80	RY(10)C4	561	0.000001110	3.234786404 Hartree
81	RY(1)C5	562	0.002818971	1.093492525 Hartree
82	RY(2)C5	563	0.001175919	1.057754897 Hartree
83	RY(3)C5	564	0.000725671	1.124717169 Hartree
84	RY(4)C5	565	0.000519942	1.297147185 Hartree
85	RY(5)C5	566	0.000199837	1.992136157 Hartree
86	RY(6)C5	567	0.000132023	1.947258734 Hartree
87	RY(7)C5	568	0.000038974	2.083436886 Hartree
88	RY(8)C5	569	0.000016643	1.910372581 Hartree
89	RY(9)C5	570	0.000001605	2.433820150 Hartree
90	RY(10)C5	571	0.000002578	3.310000812 Hartree
91	RY(1)C6	572	0.002818971	1.093492524 Hartree
92	RY(2)C6	573	0.001175919	1.057754897 Hartree
93	RY(3)C6	574	0.000725671	1.124717169 Hartree
94	RY(4)C6	575	0.000519942	1.297147185 Hartree
95	RY(5)C6	576	0.000199837	1.992136158 Hartree
96	RY(6)C6	577	0.000132023	1.947258734 Hartree
97	RY(7)C6	578	0.000038974	2.083436886 Hartree
98	RY(8)C6	579	0.000016643	1.910372580 Hartree
99	RY(9)C6	580	0.000001605	2.433820171 Hartree
100	RY(10)C6	581	0.000002578	3.310000796 Hartree
101	RY(1)H7	582	0.001882451	0.671606411 Hartree
102	RY(1)H8	583	0.001253342	0.649979286 Hartree
103	RY(1)H9	584	0.001253342	0.649979286 Hartree
104	RY(1)H10	585	0.001882451	0.671606411 Hartree
105	RY(1)H11	586	0.001685541	0.643143231 Hartree
106	RY(1)H12	587	0.001649747	0.667040737 Hartree
107	RY(1)H13	588	0.001701158	0.691447818 Hartree
108	RY(1)H14	589	0.001701158	0.691447818 Hartree
109	RY(1)H15	590	0.001685541	0.643143231 Hartree
110	RY(1)H16	591	0.001649747	0.667040737 Hartree

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