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	-234.626409908 Hartree
Dipole Moment	0.2359 Debye
Server	batch (377169)
CPU time	9.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.488799
2	C	-0.083902
3	C	-0.128973
4	C	-0.128973
5	C	-0.083902
6	C	-0.488799
7	H	0.154676
8	H	0.155038
9	H	0.152506
10	H	0.122704
11	H	0.116749
12	H	0.116749
13	H	0.122704
14	H	0.155038
15	H	0.152506
16	H	0.154676

Molecular Orbitals

Display Range		- / 110
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18277 Hartree
2	-	2	-10.18277 Hartree
3	-	2	-10.17965 Hartree
4	-	2	-10.17965 Hartree
5	-	2	-10.17935 Hartree
6	-	2	-10.17903 Hartree
7	-	2	-0.80440 Hartree
8	-	2	-0.76554 Hartree
9	-	2	-0.70773 Hartree
10	-	2	-0.64604 Hartree
11	-	2	-0.57785 Hartree
12	-	2	-0.51988 Hartree
13	-	2	-0.46979 Hartree
14	-	2	-0.43746 Hartree
15	-	2	-0.40872 Hartree
16	-	2	-0.40597 Hartree
17	-	2	-0.39961 Hartree
18	-	2	-0.39063 Hartree
19	-	2	-0.36645 Hartree
20	-	2	-0.34157 Hartree
21	-	2	-0.33578 Hartree
22	-	2	-0.28857 Hartree
23	-	2	-0.21054 Hartree
24	-	0	-0.01001 Hartree
25	-	0	0.08820 Hartree
26	-	0	0.11525 Hartree
27	-	0	0.11967 Hartree
28	-	0	0.12286 Hartree
29	-	0	0.14841 Hartree
30	-	0	0.15441 Hartree
31	-	0	0.17369 Hartree
32	-	0	0.17653 Hartree
33	-	0	0.17826 Hartree
34	-	0	0.19612 Hartree
35	-	0	0.21069 Hartree
36	-	0	0.25525 Hartree
37	-	0	0.27824 Hartree
38	-	0	0.36544 Hartree
39	-	0	0.37030 Hartree
40	-	0	0.46141 Hartree
41	-	0	0.48429 Hartree
42	-	0	0.51356 Hartree
43	-	0	0.53856 Hartree
44	-	0	0.54936 Hartree
45	-	0	0.57382 Hartree
46	-	0	0.59103 Hartree
47	-	0	0.60625 Hartree
48	-	0	0.62073 Hartree
49	-	0	0.63854 Hartree
50	-	0	0.67377 Hartree
51	-	0	0.67739 Hartree
52	-	0	0.71564 Hartree
53	-	0	0.72705 Hartree
54	-	0	0.74407 Hartree
55	-	0	0.77339 Hartree
56	-	0	0.78097 Hartree
57	-	0	0.84495 Hartree
58	-	0	0.87295 Hartree
59	-	0	0.87997 Hartree
60	-	0	0.88965 Hartree
61	-	0	0.90386 Hartree
62	-	0	0.90875 Hartree
63	-	0	0.91860 Hartree
64	-	0	0.92725 Hartree
65	-	0	0.95287 Hartree
66	-	0	0.96114 Hartree
67	-	0	0.98573 Hartree
68	-	0	1.00009 Hartree
69	-	0	1.12537 Hartree
70	-	0	1.19641 Hartree
71	-	0	1.23501 Hartree
72	-	0	1.26382 Hartree
73	-	0	1.30862 Hartree
74	-	0	1.39494 Hartree
75	-	0	1.42948 Hartree
76	-	0	1.45028 Hartree
77	-	0	1.55129 Hartree
78	-	0	1.60904 Hartree
79	-	0	1.66231 Hartree
80	-	0	1.76942 Hartree
81	-	0	1.79970 Hartree
82	-	0	1.80409 Hartree
83	-	0	1.89543 Hartree
84	-	0	1.92716 Hartree
85	-	0	1.94242 Hartree
86	-	0	1.98006 Hartree
87	-	0	1.99407 Hartree
88	-	0	2.12068 Hartree
89	-	0	2.12370 Hartree
90	-	0	2.18246 Hartree
91	-	0	2.20537 Hartree
92	-	0	2.28785 Hartree
93	-	0	2.28879 Hartree
94	-	0	2.31352 Hartree
95	-	0	2.36058 Hartree
96	-	0	2.40949 Hartree
97	-	0	2.44152 Hartree
98	-	0	2.44280 Hartree
99	-	0	2.53669 Hartree
100	-	0	2.69971 Hartree
101	-	0	2.71813 Hartree
102	-	0	2.81891 Hartree
103	-	0	2.93459 Hartree
104	-	0	3.11834 Hartree
105	-	0	4.09763 Hartree
106	-	0	4.14251 Hartree
107	-	0	4.18508 Hartree
108	-	0	4.31180 Hartree
109	-	0	4.38316 Hartree
110	-	0	4.51060 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.70478
2	C	-0.19424
3	C	-0.25672
4	C	-0.25672
5	C	-0.19424
6	C	-0.70478
7	H	0.23956
8	H	0.24059
9	H	0.23362
10	H	0.21829
11	H	0.22369
12	H	0.22369
13	H	0.21829
14	H	0.24059
15	H	0.23362
16	H	0.23956

Natural Atomic Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994516	-10.179618522 Hartree
2	C1 Val(2s)	1.110936361	-0.182095625 Hartree
3	C1 Ryd(3s)	0.000287823	1.315249941 Hartree
4	C1 Ryd(4s)	0.000014765	4.184814029 Hartree
5	C1 Val(2p)	1.238107016	-0.081191542 Hartree
6	C1 Ryd(3p)	0.000337235	0.632988023 Hartree
7	C1 Val(2p)	1.099339152	-0.051021098 Hartree
8	C1 Ryd(3p)	0.000669445	0.538944424 Hartree
9	C1 Val(2p)	1.248512923	-0.080636096 Hartree
10	C1 Ryd(3p)	0.002392098	0.667833448 Hartree
11	C1 Ryd(3d)	0.000864567	1.972549017 Hartree
12	C1 Ryd(3d)	0.001054828	2.045159534 Hartree
13	C1 Ryd(3d)	0.000518529	1.974554669 Hartree
14	C1 Ryd(3d)	0.000814496	2.168303009 Hartree
15	C1 Ryd(3d)	0.000939567	2.101176486 Hartree
16	C2 Cor(1s)	1.999996491	-10.182689031 Hartree
17	C2 Val(2s)	0.975087738	-0.095286621 Hartree
18	C2 Ryd(3s)	0.000910269	1.082786930 Hartree
19	C2 Ryd(4s)	0.000052499	4.148194470 Hartree
20	C2 Val(2p)	1.005852383	-0.084979242 Hartree
21	C2 Ryd(3p)	0.002032135	0.657215622 Hartree
22	C2 Val(2p)	1.050273906	0.004276193 Hartree
23	C2 Ryd(3p)	0.003105328	0.849709583 Hartree
24	C2 Val(2p)	1.150261562	-0.017819712 Hartree
25	C2 Ryd(3p)	0.003067210	0.842036619 Hartree
26	C2 Ryd(3d)	0.000495218	1.948901500 Hartree
27	C2 Ryd(3d)	0.000651578	1.954001410 Hartree
28	C2 Ryd(3d)	0.001019851	2.327219154 Hartree
29	C2 Ryd(3d)	0.000587840	2.223686552 Hartree
30	C2 Ryd(3d)	0.000850001	2.211738059 Hartree
31	C3 Cor(1s)	1.999996465	-10.179213238 Hartree
32	C3 Val(2s)	0.968738380	-0.081721211 Hartree
33	C3 Ryd(3s)	0.000884990	1.176574743 Hartree
34	C3 Ryd(4s)	0.000041504	4.050319516 Hartree
35	C3 Val(2p)	1.032985747	-0.085212517 Hartree
36	C3 Ryd(3p)	0.001151226	0.650525620 Hartree
37	C3 Val(2p)	1.072524738	0.009668487 Hartree
38	C3 Ryd(3p)	0.003532984	0.813037353 Hartree
39	C3 Val(2p)	1.168266999	-0.023817975 Hartree
40	C3 Ryd(3p)	0.005008706	0.951774481 Hartree
41	C3 Ryd(3d)	0.000570690	1.964254088 Hartree
42	C3 Ryd(3d)	0.000528405	1.936611172 Hartree
43	C3 Ryd(3d)	0.000934409	2.370172065 Hartree
44	C3 Ryd(3d)	0.000640576	2.287967537 Hartree
45	C3 Ryd(3d)	0.000917538	2.219876902 Hartree
46	C4 Cor(1s)	1.999996465	-10.179213238 Hartree
47	C4 Val(2s)	0.968738380	-0.081721211 Hartree
48	C4 Ryd(3s)	0.000884990	1.176574743 Hartree
49	C4 Ryd(4s)	0.000041504	4.050319516 Hartree
50	C4 Val(2p)	1.032985747	-0.085212517 Hartree
51	C4 Ryd(3p)	0.001151226	0.650525620 Hartree
52	C4 Val(2p)	1.072524738	0.009668487 Hartree
53	C4 Ryd(3p)	0.003532984	0.813037353 Hartree
54	C4 Val(2p)	1.168266999	-0.023817975 Hartree
55	C4 Ryd(3p)	0.005008706	0.951774481 Hartree
56	C4 Ryd(3d)	0.000570690	1.964254088 Hartree
57	C4 Ryd(3d)	0.000528405	1.936611172 Hartree
58	C4 Ryd(3d)	0.000934409	2.370172065 Hartree
59	C4 Ryd(3d)	0.000640576	2.287967537 Hartree
60	C4 Ryd(3d)	0.000917538	2.219876902 Hartree
61	C5 Cor(1s)	1.999996491	-10.182689031 Hartree
62	C5 Val(2s)	0.975087738	-0.095286621 Hartree
63	C5 Ryd(3s)	0.000910269	1.082786930 Hartree
64	C5 Ryd(4s)	0.000052499	4.148194470 Hartree
65	C5 Val(2p)	1.005852383	-0.084979242 Hartree
66	C5 Ryd(3p)	0.002032135	0.657215622 Hartree
67	C5 Val(2p)	1.050273906	0.004276193 Hartree
68	C5 Ryd(3p)	0.003105328	0.849709583 Hartree
69	C5 Val(2p)	1.150261562	-0.017819712 Hartree
70	C5 Ryd(3p)	0.003067210	0.842036619 Hartree
71	C5 Ryd(3d)	0.000495218	1.948901500 Hartree
72	C5 Ryd(3d)	0.000651578	1.954001410 Hartree
73	C5 Ryd(3d)	0.001019851	2.327219154 Hartree
74	C5 Ryd(3d)	0.000587840	2.223686552 Hartree
75	C5 Ryd(3d)	0.000850001	2.211738059 Hartree
76	C6 Cor(1s)	1.999994516	-10.179618522 Hartree
77	C6 Val(2s)	1.110936361	-0.182095625 Hartree
78	C6 Ryd(3s)	0.000287823	1.315249941 Hartree
79	C6 Ryd(4s)	0.000014765	4.184814029 Hartree
80	C6 Val(2p)	1.238107016	-0.081191542 Hartree
81	C6 Ryd(3p)	0.000337235	0.632988023 Hartree
82	C6 Val(2p)	1.099339152	-0.051021098 Hartree
83	C6 Ryd(3p)	0.000669445	0.538944424 Hartree
84	C6 Val(2p)	1.248512923	-0.080636096 Hartree
85	C6 Ryd(3p)	0.002392098	0.667833448 Hartree
86	C6 Ryd(3d)	0.000864567	1.972549017 Hartree
87	C6 Ryd(3d)	0.001054828	2.045159534 Hartree
88	C6 Ryd(3d)	0.000518529	1.974554669 Hartree
89	C6 Ryd(3d)	0.000814496	2.168303009 Hartree
90	C6 Ryd(3d)	0.000939567	2.101176486 Hartree
91	H7 Val(1s)	0.759327570	0.098176467 Hartree
92	H7 Ryd(2s)	0.001111876	0.660727681 Hartree
93	H8 Val(1s)	0.758314604	0.097296609 Hartree
94	H8 Ryd(2s)	0.001093169	0.661082781 Hartree
95	H9 Val(1s)	0.765384074	0.102123882 Hartree
96	H9 Ryd(2s)	0.000998641	0.671746888 Hartree
97	H10 Val(1s)	0.780389195	0.106941452 Hartree
98	H10 Ryd(2s)	0.001323634	0.648831703 Hartree
99	H11 Val(1s)	0.774991608	0.105505402 Hartree
100	H11 Ryd(2s)	0.001314943	0.626743732 Hartree
101	H12 Val(1s)	0.774991608	0.105505402 Hartree
102	H12 Ryd(2s)	0.001314943	0.626743732 Hartree
103	H13 Val(1s)	0.780389195	0.106941452 Hartree
104	H13 Ryd(2s)	0.001323634	0.648831703 Hartree
105	H14 Val(1s)	0.758314604	0.097296609 Hartree
106	H14 Ryd(2s)	0.001093169	0.661082781 Hartree
107	H15 Val(1s)	0.765384074	0.102123882 Hartree
108	H15 Ryd(2s)	0.000998641	0.671746888 Hartree
109	H16 Val(1s)	0.759327570	0.098176467 Hartree
110	H16 Ryd(2s)	0.001111876	0.660727681 Hartree

Natural Hybrid Orbitals

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994516	-10.179618522 Hartree
2	CR(1)C2 s(100.00%)	1.999996491	-10.182689031 Hartree
3	CR(1)C3 s(100.00%)	1.999996465	-10.179213238 Hartree
4	CR(1)C4 s(100.00%)	1.999996465	-10.179213238 Hartree
5	CR(1)C5 s(100.00%)	1.999996491	-10.182689031 Hartree
6	CR(1)C6 s(100.00%)	1.999994516	-10.179618522 Hartree
7	BD(1)C1(C2) 1s(29.08%)p2.44(70.86%)d0.00(0.06%)	1.006413040	-0.047978731 Hartree
8	BD(1)C2(C1) 2s(33.10%)p2.02(66.84%)d0.00(0.05%)	0.990118265	-0.036383880 Hartree
9	BD(1)C1(H14) 1s(23.39%)p3.27(76.52%)d0.00(0.08%)	1.230890358	-0.110236297 Hartree
10	BD(1)H14(C1) 14s(100.00%)	0.758312386	0.098292857 Hartree
11	BD(1)C1(H15) 1s(24.08%)p3.15(75.84%)d0.00(0.08%)	1.232316432	-0.108422717 Hartree
12	BD(1)H15(C1) 15s(100.00%)	0.765382995	0.102811747 Hartree
13	BD(1)C1(H16) 1s(23.46%)p3.26(76.45%)d0.00(0.08%)	1.231717627	-0.109947891 Hartree
14	BD(1)H16(C1) 16s(100.00%)	0.759325162	0.099214245 Hartree
15	BD(1)C2(C3) 2s(38.60%)p1.59(61.34%)d0.00(0.07%)	0.993312277	0.046669894 Hartree
16	BD(1)C3(C2) 3s(38.45%)p1.60(61.48%)d0.00(0.06%)	1.005295794	0.037667811 Hartree
17	BD(2)C2(C3) 2s(0.37%)p99.99(99.56%)d0.19(0.07%)	0.986794571	-0.090342909 Hartree
18	BD(2)C3(C2) 3s(0.35%)p99.99(99.59%)d0.16(0.06%)	1.024826996	-0.089065774 Hartree
19	BD(1)C2(H13) 2s(27.91%)p2.58(72.00%)d0.00(0.09%)	1.216056604	-0.096325838 Hartree
20	BD(1)H13(C2) 13s(100.00%)	0.780382805	0.108536045 Hartree
21	BD(1)C3(C4) 3s(33.88%)p1.95(66.07%)d0.00(0.06%)	0.998132136	-0.015752798 Hartree
22	BD(1)C4(C3) 4s(33.88%)p1.95(66.07%)d0.00(0.06%)	0.998132136	-0.015752798 Hartree
23	BD(1)C3(H12) 3s(27.30%)p2.66(72.61%)d0.00(0.08%)	1.219191939	-0.096504074 Hartree
24	BD(1)H12(C3) 12s(100.00%)	0.774986250	0.106945276 Hartree
25	BD(1)C4(C5) 4s(38.45%)p1.60(61.48%)d0.00(0.06%)	1.005295794	0.037667811 Hartree
26	BD(1)C5(C4) 5s(38.60%)p1.59(61.34%)d0.00(0.07%)	0.993312277	0.046669894 Hartree
27	BD(2)C4(C5) 4s(0.35%)p99.99(99.59%)d0.16(0.06%)	1.024826996	-0.089065774 Hartree
28	BD(2)C5(C4) 5s(0.37%)p99.99(99.56%)d0.19(0.07%)	0.986794571	-0.090342909 Hartree
29	BD(1)C4(H11) 4s(27.30%)p2.66(72.61%)d0.00(0.08%)	1.219191939	-0.096504074 Hartree
30	BD(1)H11(C4) 11s(100.00%)	0.774986250	0.106945276 Hartree
31	BD(1)C5(C6) 5s(33.10%)p2.02(66.84%)d0.00(0.05%)	0.990118265	-0.036383880 Hartree
32	BD(1)C6(C5) 6s(29.08%)p2.44(70.86%)d0.00(0.06%)	1.006413040	-0.047978731 Hartree
33	BD(1)C5(H10) 5s(27.91%)p2.58(72.00%)d0.00(0.09%)	1.216056604	-0.096325838 Hartree
34	BD(1)H10(C5) 10s(100.00%)	0.780382805	0.108536045 Hartree
35	BD(1)C6(H7) 6s(23.46%)p3.26(76.45%)d0.00(0.08%)	1.231717627	-0.109947891 Hartree
36	BD(1)H7(C6) 7s(100.00%)	0.759325162	0.099214245 Hartree
37	BD(1)C6(H8) 6s(23.39%)p3.27(76.52%)d0.00(0.08%)	1.230890358	-0.110236297 Hartree
38	BD(1)H8(C6) 8s(100.00%)	0.758312386	0.098292857 Hartree
39	BD(1)C6(H9) 6s(24.08%)p3.15(75.84%)d0.00(0.08%)	1.232316432	-0.108422717 Hartree
40	BD(1)H9(C6) 9s(100.00%)	0.765382995	0.102811747 Hartree
41	RY(1)C1 s(0.28%)p99.99(93.41%)d22.95(6.32%)	0.002555788	0.771025956 Hartree
42	RY(2)C1 s(0.37%)p59.58(22.18%)d99.99(77.45%)	0.000580656	1.770126327 Hartree
43	RY(3)C1 s(16.67%)p4.70(78.36%)d0.30(4.96%)	0.000264409	0.764699954 Hartree
44	RY(4)C1 s(59.44%)p0.06(3.30%)d0.63(37.26%)	0.000024857	2.832059259 Hartree
45	RY(5)C1 s(15.12%)p4.32(65.35%)d1.29(19.54%)	0.000017890	0.961224993 Hartree
46	RY(6)C1 s(52.23%)p0.36(18.77%)d0.56(29.00%)	0.000004735	1.464958692 Hartree
47	RY(7)C1 s(16.92%)p0.27(4.55%)d4.64(78.53%)	0.000002349	2.438096158 Hartree
48	RY(8)C1 s(3.59%)p0.97(3.49%)d25.85(92.92%)	0.000000124	1.972358021 Hartree
49	RY(9)C1 s(27.97%)p0.22(6.09%)d2.36(65.94%)	0.000000524	2.625123168 Hartree
50	RY(10)C1 s(7.40%)p0.65(4.82%)d11.85(87.78%)	0.000000014	1.983541328 Hartree
51	RY(1)C2 s(2.23%)p40.44(90.00%)d3.49(7.77%)	0.003897432	1.163635045 Hartree
52	RY(2)C2 s(2.48%)p37.12(92.01%)d2.22(5.51%)	0.002003189	0.778570223 Hartree
53	RY(3)C2 s(2.99%)p28.12(84.02%)d4.35(12.99%)	0.001589925	0.829158829 Hartree
54	RY(4)C2 s(34.17%)p0.14(4.71%)d1.79(61.13%)	0.000224238	1.911507184 Hartree
55	RY(5)C2 s(13.40%)p0.70(9.34%)d5.77(77.27%)	0.000141226	1.827338937 Hartree
56	RY(6)C2 s(49.29%)p0.05(2.29%)d0.98(48.42%)	0.000095377	2.712813919 Hartree
57	RY(7)C2 s(26.11%)p0.53(13.80%)d2.30(60.09%)	0.000011260	1.712104428 Hartree
58	RY(8)C2 s(0.59%)p0.09(0.05%)d99.99(99.36%)	0.000001893	1.912340975 Hartree
59	RY(9)C2 s(52.55%)p0.05(2.63%)d0.85(44.82%)	0.000000268	3.134287508 Hartree
60	RY(10)C2 s(16.23%)p0.09(1.41%)d5.07(82.36%)	0.000000994	2.246306203 Hartree
61	RY(1)C3 s(0.51%)p99.99(94.10%)d10.45(5.38%)	0.005311852	1.142898676 Hartree
62	RY(2)C3 s(2.44%)p38.11(92.81%)d1.95(4.76%)	0.002595606	0.801822142 Hartree
63	RY(3)C3 s(0.32%)p99.99(56.28%)d99.99(43.39%)	0.000891447	1.259942426 Hartree
64	RY(4)C3 s(8.37%)p3.49(29.21%)d7.45(62.42%)	0.000255448	1.762300680 Hartree
65	RY(5)C3 s(85.28%)p0.07(6.12%)d0.10(8.60%)	0.000118099	1.149245487 Hartree
66	RY(6)C3 s(8.98%)p1.43(12.84%)d8.71(78.18%)	0.000061435	2.120330364 Hartree
67	RY(7)C3 s(80.71%)p0.04(3.31%)d0.20(15.98%)	0.000038028	3.627167378 Hartree
68	RY(8)C3 s(8.19%)p0.55(4.50%)d10.67(87.32%)	0.000007035	2.478260105 Hartree
69	RY(9)C3 s(3.31%)p0.14(0.46%)d29.06(96.23%)	0.000000807	1.864610587 Hartree
70	RY(10)C3 s(1.90%)p0.33(0.62%)d51.18(97.48%)	0.000000271	2.197107251 Hartree
71	RY(1)C4 s(0.51%)p99.99(94.10%)d10.45(5.38%)	0.005311852	1.142898676 Hartree
72	RY(2)C4 s(2.44%)p38.11(92.81%)d1.95(4.76%)	0.002595606	0.801822142 Hartree
73	RY(3)C4 s(0.32%)p99.99(56.28%)d99.99(43.39%)	0.000891447	1.259942426 Hartree
74	RY(4)C4 s(8.37%)p3.49(29.21%)d7.45(62.42%)	0.000255448	1.762300680 Hartree
75	RY(5)C4 s(85.28%)p0.07(6.12%)d0.10(8.60%)	0.000118099	1.149245487 Hartree
76	RY(6)C4 s(8.98%)p1.43(12.84%)d8.71(78.18%)	0.000061435	2.120330365 Hartree
77	RY(7)C4 s(80.71%)p0.04(3.31%)d0.20(15.98%)	0.000038028	3.627167378 Hartree
78	RY(8)C4 s(8.19%)p0.55(4.50%)d10.67(87.32%)	0.000007035	2.478260106 Hartree
79	RY(9)C4 s(3.31%)p0.14(0.46%)d29.06(96.23%)	0.000000807	1.864610588 Hartree
80	RY(10)C4 s(1.90%)p0.33(0.62%)d51.18(97.48%)	0.000000271	2.197107250 Hartree
81	RY(1)C5 s(2.23%)p40.44(90.00%)d3.49(7.77%)	0.003897432	1.163635045 Hartree
82	RY(2)C5 s(2.48%)p37.12(92.01%)d2.22(5.51%)	0.002003189	0.778570223 Hartree
83	RY(3)C5 s(2.99%)p28.12(84.02%)d4.35(12.99%)	0.001589925	0.829158829 Hartree
84	RY(4)C5 s(34.17%)p0.14(4.71%)d1.79(61.13%)	0.000224238	1.911507184 Hartree
85	RY(5)C5 s(13.40%)p0.70(9.34%)d5.77(77.27%)	0.000141226	1.827338937 Hartree
86	RY(6)C5 s(49.29%)p0.05(2.29%)d0.98(48.42%)	0.000095377	2.712813919 Hartree
87	RY(7)C5 s(26.11%)p0.53(13.80%)d2.30(60.09%)	0.000011260	1.712104427 Hartree
88	RY(8)C5 s(0.59%)p0.09(0.05%)d99.99(99.36%)	0.000001893	1.912340976 Hartree
89	RY(9)C5 s(52.55%)p0.05(2.63%)d0.85(44.82%)	0.000000268	3.134287513 Hartree
90	RY(10)C5 s(16.23%)p0.09(1.41%)d5.07(82.36%)	0.000000994	2.246306198 Hartree
91	RY(1)C6 s(0.28%)p99.99(93.41%)d22.95(6.32%)	0.002555788	0.771025956 Hartree
92	RY(2)C6 s(0.37%)p59.58(22.18%)d99.99(77.45%)	0.000580656	1.770126327 Hartree
93	RY(3)C6 s(16.67%)p4.70(78.36%)d0.30(4.96%)	0.000264409	0.764699954 Hartree
94	RY(4)C6 s(59.44%)p0.06(3.30%)d0.63(37.26%)	0.000024857	2.832059259 Hartree
95	RY(5)C6 s(15.12%)p4.32(65.35%)d1.29(19.54%)	0.000017890	0.961224993 Hartree
96	RY(6)C6 s(52.23%)p0.36(18.77%)d0.56(29.00%)	0.000004735	1.464958691 Hartree
97	RY(7)C6 s(16.92%)p0.27(4.55%)d4.64(78.53%)	0.000002349	2.438096157 Hartree
98	RY(8)C6 s(3.59%)p0.97(3.49%)d25.85(92.92%)	0.000000124	1.972358027 Hartree
99	RY(9)C6 s(27.97%)p0.22(6.09%)d2.36(65.94%)	0.000000524	2.625123160 Hartree
100	RY(10)C6 s(7.40%)p0.65(4.82%)d11.85(87.78%)	0.000000014	1.983541331 Hartree
101	RY(1)H7 s(100.00%)	0.001114284	0.659689903 Hartree
102	RY(1)H8 s(100.00%)	0.001095387	0.660086533 Hartree
103	RY(1)H9 s(100.00%)	0.000999720	0.671059024 Hartree
104	RY(1)H10 s(100.00%)	0.001330024	0.647237111 Hartree
105	RY(1)H11 s(100.00%)	0.001320301	0.625303858 Hartree
106	RY(1)H12 s(100.00%)	0.001320301	0.625303858 Hartree
107	RY(1)H13 s(100.00%)	0.001330024	0.647237111 Hartree
108	RY(1)H14 s(100.00%)	0.001095387	0.660086533 Hartree
109	RY(1)H15 s(100.00%)	0.000999720	0.671059024 Hartree
110	RY(1)H16 s(100.00%)	0.001114284	0.659689903 Hartree

Natural Bond Orbitals

Display Range		- / 110
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	111	1.999994516	-10.179618522 Hartree
2	CR(1)C2	112	1.999996491	-10.182689031 Hartree
3	CR(1)C3	113	1.999996465	-10.179213238 Hartree
4	CR(1)C4	114	1.999996465	-10.179213238 Hartree
5	CR(1)C5	115	1.999996491	-10.182689031 Hartree
6	CR(1)C6	116	1.999994516	-10.179618522 Hartree
7	BD(1)C1-C2	117, 118	1.987971238	-0.528431886 Hartree
8	BD(1)C1-H14	119, 120	1.978956591	-0.461064685 Hartree
9	BD(1)C1-H15	121, 122	1.990806665	-0.463046479 Hartree
10	BD(1)C1-H16	123, 124	1.980587308	-0.460962893 Hartree
11	BD(1)C2-C3	125, 126	1.985258284	-0.594302395 Hartree
12	BD(2)C2-C3	127, 128	1.924228934	-0.252988436 Hartree
13	BD(1)C2-H13	129, 130	1.978936617	-0.468680826 Hartree
14	BD(1)C3-C4	131, 132	1.979407952	-0.541492902 Hartree
15	BD(1)C3-H12	133, 134	1.977262983	-0.465070413 Hartree
16	BD(1)C4-C5	135, 136	1.985258284	-0.594302395 Hartree
17	BD(2)C4-C5	137, 138	1.924228934	-0.252988436 Hartree
18	BD(1)C4-H11	139, 140	1.977262983	-0.465070413 Hartree
19	BD(1)C5-C6	141, 142	1.987971238	-0.528431886 Hartree
20	BD(1)C5-H10	143, 144	1.978936617	-0.468680826 Hartree
21	BD(1)C6-H7	145, 146	1.980587308	-0.460962893 Hartree
22	BD(1)C6-H8	147, 148	1.978956591	-0.461064685 Hartree
23	BD(1)C6-H9	149, 150	1.990806665	-0.463046479 Hartree
24	BD*(1)C1-C2		0.008560067	0.444069276 Hartree
25	BD*(1)C1-H14		0.010246153	0.449121246 Hartree
26	BD*(1)C1-H15		0.006892762	0.457435509 Hartree
27	BD*(1)C1-H16		0.010455481	0.450229246 Hartree
28	BD*(1)C2-C3		0.013349787	0.678640100 Hartree
29	BD*(2)C2-C3		0.087392633	0.073579753 Hartree
30	BD*(1)C2-H13		0.017502792	0.480891032 Hartree
31	BD*(1)C3-C4		0.016856320	0.509987307 Hartree
32	BD*(1)C3-H12		0.016915206	0.475511616 Hartree
33	BD*(1)C4-C5		0.013349787	0.678640100 Hartree
34	BD*(2)C4-C5		0.087392633	0.073579753 Hartree
35	BD*(1)C4-H11		0.016915206	0.475511616 Hartree
36	BD*(1)C5-C6		0.008560067	0.444069276 Hartree
37	BD*(1)C5-H10		0.017502792	0.480891032 Hartree
38	BD*(1)C6-H7		0.010455481	0.450229246 Hartree
39	BD*(1)C6-H8		0.010246153	0.449121246 Hartree
40	BD*(1)C6-H9		0.006892762	0.457435509 Hartree
41	RY(1)C1	151	0.002555788	0.771025956 Hartree
42	RY(2)C1	152	0.000580656	1.770126327 Hartree
43	RY(3)C1	153	0.000264409	0.764699954 Hartree
44	RY(4)C1	154	0.000024857	2.832059259 Hartree
45	RY(5)C1	155	0.000017890	0.961224993 Hartree
46	RY(6)C1	156	0.000004735	1.464958692 Hartree
47	RY(7)C1	157	0.000002349	2.438096158 Hartree
48	RY(8)C1	158	0.000000124	1.972358021 Hartree
49	RY(9)C1	159	0.000000524	2.625123168 Hartree
50	RY(10)C1	160	0.000000014	1.983541328 Hartree
51	RY(1)C2	161	0.003897432	1.163635045 Hartree
52	RY(2)C2	162	0.002003189	0.778570223 Hartree
53	RY(3)C2	163	0.001589925	0.829158829 Hartree
54	RY(4)C2	164	0.000224238	1.911507184 Hartree
55	RY(5)C2	165	0.000141226	1.827338937 Hartree
56	RY(6)C2	166	0.000095377	2.712813919 Hartree
57	RY(7)C2	167	0.000011260	1.712104428 Hartree
58	RY(8)C2	168	0.000001893	1.912340975 Hartree
59	RY(9)C2	169	0.000000268	3.134287508 Hartree
60	RY(10)C2	170	0.000000994	2.246306203 Hartree
61	RY(1)C3	171	0.005311852	1.142898676 Hartree
62	RY(2)C3	172	0.002595606	0.801822142 Hartree
63	RY(3)C3	173	0.000891447	1.259942426 Hartree
64	RY(4)C3	174	0.000255448	1.762300680 Hartree
65	RY(5)C3	175	0.000118099	1.149245487 Hartree
66	RY(6)C3	176	0.000061435	2.120330364 Hartree
67	RY(7)C3	177	0.000038028	3.627167378 Hartree
68	RY(8)C3	178	0.000007035	2.478260105 Hartree
69	RY(9)C3	179	0.000000807	1.864610587 Hartree
70	RY(10)C3	180	0.000000271	2.197107251 Hartree
71	RY(1)C4	181	0.005311852	1.142898676 Hartree
72	RY(2)C4	182	0.002595606	0.801822142 Hartree
73	RY(3)C4	183	0.000891447	1.259942426 Hartree
74	RY(4)C4	184	0.000255448	1.762300680 Hartree
75	RY(5)C4	185	0.000118099	1.149245487 Hartree
76	RY(6)C4	186	0.000061435	2.120330365 Hartree
77	RY(7)C4	187	0.000038028	3.627167378 Hartree
78	RY(8)C4	188	0.000007035	2.478260106 Hartree
79	RY(9)C4	189	0.000000807	1.864610588 Hartree
80	RY(10)C4	190	0.000000271	2.197107250 Hartree
81	RY(1)C5	191	0.003897432	1.163635045 Hartree
82	RY(2)C5	192	0.002003189	0.778570223 Hartree
83	RY(3)C5	193	0.001589925	0.829158829 Hartree
84	RY(4)C5	194	0.000224238	1.911507184 Hartree
85	RY(5)C5	195	0.000141226	1.827338937 Hartree
86	RY(6)C5	196	0.000095377	2.712813919 Hartree
87	RY(7)C5	197	0.000011260	1.712104427 Hartree
88	RY(8)C5	198	0.000001893	1.912340976 Hartree
89	RY(9)C5	199	0.000000268	3.134287513 Hartree
90	RY(10)C5	200	0.000000994	2.246306198 Hartree
91	RY(1)C6	201	0.002555788	0.771025956 Hartree
92	RY(2)C6	202	0.000580656	1.770126327 Hartree
93	RY(3)C6	203	0.000264409	0.764699954 Hartree
94	RY(4)C6	204	0.000024857	2.832059259 Hartree
95	RY(5)C6	205	0.000017890	0.961224993 Hartree
96	RY(6)C6	206	0.000004735	1.464958691 Hartree
97	RY(7)C6	207	0.000002349	2.438096157 Hartree
98	RY(8)C6	208	0.000000124	1.972358027 Hartree
99	RY(9)C6	209	0.000000524	2.625123160 Hartree
100	RY(10)C6	210	0.000000014	1.983541331 Hartree
101	RY(1)H7	211	0.001114284	0.659689903 Hartree
102	RY(1)H8	212	0.001095387	0.660086533 Hartree
103	RY(1)H9	213	0.000999720	0.671059024 Hartree
104	RY(1)H10	214	0.001330024	0.647237111 Hartree
105	RY(1)H11	215	0.001320301	0.625303858 Hartree
106	RY(1)H12	216	0.001320301	0.625303858 Hartree
107	RY(1)H13	217	0.001330024	0.647237111 Hartree
108	RY(1)H14	218	0.001095387	0.660086533 Hartree
109	RY(1)H15	219	0.000999720	0.671059024 Hartree
110	RY(1)H16	220	0.001114284	0.659689903 Hartree

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