WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H6
Symmetry	D6H
Basis	6-31G(d)
RB3LYP Energy	-232.248660018 Hartree
Dipole Moment	0.0000 Debye
Server	batch (127011)
CPU time	30.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.128552
2	C	-0.128552
3	C	-0.128552
4	C	-0.128552
5	C	-0.128552
6	C	-0.128552
7	H	0.128552
8	H	0.128552
9	H	0.128552
10	H	0.128552
11	H	0.128552
12	H	0.128552

Molecular Orbitals

Display Range		- / 102
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1G	2	-10.18774 Hartree
2	E1U	2	-10.18747 Hartree
3	E1U	2	-10.18747 Hartree
4	E2G	2	-10.18692 Hartree
5	E2G	2	-10.18692 Hartree
6	B1U	2	-10.18665 Hartree
7	A1G	2	-0.84633 Hartree
8	E1U	2	-0.73983 Hartree
9	E1U	2	-0.73983 Hartree
10	E2G	2	-0.59749 Hartree
11	E2G	2	-0.59749 Hartree
12	A1G	2	-0.51855 Hartree
13	B1U	2	-0.45929 Hartree
14	B2U	2	-0.43811 Hartree
15	E1U	2	-0.41726 Hartree
16	E1U	2	-0.41726 Hartree
17	A2U	2	-0.35941 Hartree
18	E2G	2	-0.34027 Hartree
19	E2G	2	-0.34027 Hartree
20	E1G	2	-0.24629 Hartree
21	E1G	2	-0.24629 Hartree
22	E2U	0	0.00362 Hartree
23	E2U	0	0.00362 Hartree
24	A1G	0	0.09075 Hartree
25	E1U	0	0.14469 Hartree
26	E1U	0	0.14469 Hartree
27	B2G	0	0.16395 Hartree
28	E2G	0	0.18186 Hartree
29	E2G	0	0.18186 Hartree
30	B1U	0	0.19027 Hartree
31	E2G	0	0.30266 Hartree
32	E2G	0	0.30266 Hartree
33	E1U	0	0.31914 Hartree
34	E1U	0	0.31914 Hartree
35	B2U	0	0.47488 Hartree
36	A2U	0	0.52732 Hartree
37	B1U	0	0.54905 Hartree
38	A1G	0	0.55028 Hartree
39	A2G	0	0.56398 Hartree
40	A1G	0	0.59251 Hartree
41	E1G	0	0.60203 Hartree
42	E1G	0	0.60203 Hartree
43	E2G	0	0.60207 Hartree
44	E2G	0	0.60207 Hartree
45	E1U	0	0.62680 Hartree
46	E1U	0	0.62680 Hartree
47	E2U	0	0.66754 Hartree
48	E2U	0	0.66754 Hartree
49	B2G	0	0.74486 Hartree
50	E2G	0	0.84002 Hartree
51	E2G	0	0.84002 Hartree
52	B1U	0	0.84112 Hartree
53	E1U	0	0.86502 Hartree
54	E1U	0	0.86502 Hartree
55	E1U	0	0.93905 Hartree
56	E1U	0	0.93905 Hartree
57	A1G	0	0.94062 Hartree
58	A2G	0	0.95799 Hartree
59	E2G	0	1.08261 Hartree
60	E2G	0	1.08261 Hartree
61	E1U	0	1.14241 Hartree
62	E1U	0	1.14241 Hartree
63	B1U	0	1.20101 Hartree
64	B1G	0	1.26189 Hartree
65	A2U	0	1.39628 Hartree
66	E2G	0	1.43639 Hartree
67	E2G	0	1.43639 Hartree
68	E2U	0	1.48698 Hartree
69	E2U	0	1.48698 Hartree
70	E1G	0	1.51542 Hartree
71	E1G	0	1.51542 Hartree
72	A1G	0	1.75689 Hartree
73	B2U	0	1.78988 Hartree
74	A1G	0	1.85729 Hartree
75	B1U	0	1.89561 Hartree
76	E1U	0	1.97355 Hartree
77	E1U	0	1.97355 Hartree
78	E2G	0	2.06602 Hartree
79	E2G	0	2.06602 Hartree
80	E2U	0	2.15165 Hartree
81	E2U	0	2.15165 Hartree
82	E1U	0	2.15444 Hartree
83	E1U	0	2.15444 Hartree
84	E1G	0	2.30949 Hartree
85	E1G	0	2.30949 Hartree
86	B2G	0	2.32164 Hartree
87	E2G	0	2.54576 Hartree
88	E2G	0	2.54576 Hartree
89	A1U	0	2.65692 Hartree
90	E2G	0	2.70543 Hartree
91	E2G	0	2.70543 Hartree
92	E1U	0	2.72193 Hartree
93	E1U	0	2.72193 Hartree
94	B1U	0	2.76007 Hartree
95	A2G	0	3.01698 Hartree
96	B1U	0	3.41021 Hartree
97	A1G	0	4.08521 Hartree
98	E1U	0	4.11775 Hartree
99	E1U	0	4.11775 Hartree
100	E2G	0	4.33035 Hartree
101	E2G	0	4.33035 Hartree
102	B1U	0	4.66590 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.23863
2	C	-0.23846
3	C	-0.23846
4	C	-0.23863
5	C	-0.23846
6	C	-0.23846
7	H	0.23869
8	H	0.23869
9	H	0.23816
10	H	0.23869
11	H	0.23869
12	H	0.23816

Natural Atomic Orbitals

Display Range		- / 102
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997912	-10.187176007 Hartree
2	C1 Val(2s)	0.966471156	-0.087967378 Hartree
3	C1 Ryd(3s)	0.000433130	1.220163092 Hartree
4	C1 Ryd(4s)	0.000060223	4.062642866 Hartree
5	C1 Val(2p)	1.062946536	0.008337931 Hartree
6	C1 Ryd(3p)	0.003559189	0.699673363 Hartree
7	C1 Val(2p)	1.197357665	-0.040756680 Hartree
8	C1 Ryd(3p)	0.005274274	1.111399807 Hartree
9	C1 Val(2p)	0.998386940	-0.096507021 Hartree
10	C1 Ryd(3p)	0.000689686	0.626608379 Hartree
11	C1 Ryd(3d)	0.000771515	2.386135801 Hartree
12	C1 Ryd(3d)	0.000533596	1.949583263 Hartree
13	C1 Ryd(3d)	0.000331144	1.801813769 Hartree
14	C1 Ryd(3d)	0.001072232	2.356470075 Hartree
15	C1 Ryd(3d)	0.000745920	2.242551702 Hartree
16	C2 Cor(1s)	1.999997909	-10.187175987 Hartree
17	C2 Val(2s)	0.966051090	-0.087575230 Hartree
18	C2 Ryd(3s)	0.000439106	1.237157771 Hartree
19	C2 Ryd(4s)	0.000058343	4.044578810 Hartree
20	C2 Val(2p)	1.163823928	-0.028715167 Hartree
21	C2 Ryd(3p)	0.004717311	1.011934650 Hartree
22	C2 Val(2p)	1.096632092	-0.004088946 Hartree
23	C2 Ryd(3p)	0.004125738	0.804126463 Hartree
24	C2 Val(2p)	0.998456913	-0.096464720 Hartree
25	C2 Ryd(3p)	0.000707431	0.626374667 Hartree
26	C2 Ryd(3d)	0.000994847	2.363859884 Hartree
27	C2 Ryd(3d)	0.000381595	1.839353341 Hartree
28	C2 Ryd(3d)	0.000483378	1.913567718 Hartree
29	C2 Ryd(3d)	0.000843803	2.379019842 Hartree
30	C2 Ryd(3d)	0.000746259	2.242722222 Hartree
31	C3 Cor(1s)	1.999997909	-10.187175987 Hartree
32	C3 Val(2s)	0.966051090	-0.087575230 Hartree
33	C3 Ryd(3s)	0.000439106	1.237157771 Hartree
34	C3 Ryd(4s)	0.000058343	4.044578810 Hartree
35	C3 Val(2p)	1.163823928	-0.028715167 Hartree
36	C3 Ryd(3p)	0.004717311	1.011934650 Hartree
37	C3 Val(2p)	1.096632092	-0.004088946 Hartree
38	C3 Ryd(3p)	0.004125738	0.804126463 Hartree
39	C3 Val(2p)	0.998456913	-0.096464720 Hartree
40	C3 Ryd(3p)	0.000707431	0.626374667 Hartree
41	C3 Ryd(3d)	0.000994847	2.363859884 Hartree
42	C3 Ryd(3d)	0.000381595	1.839353341 Hartree
43	C3 Ryd(3d)	0.000483378	1.913567718 Hartree
44	C3 Ryd(3d)	0.000843803	2.379019842 Hartree
45	C3 Ryd(3d)	0.000746259	2.242722222 Hartree
46	C4 Cor(1s)	1.999997912	-10.187176007 Hartree
47	C4 Val(2s)	0.966471156	-0.087967378 Hartree
48	C4 Ryd(3s)	0.000433130	1.220163092 Hartree
49	C4 Ryd(4s)	0.000060223	4.062642863 Hartree
50	C4 Val(2p)	1.062946536	0.008337931 Hartree
51	C4 Ryd(3p)	0.003559189	0.699673363 Hartree
52	C4 Val(2p)	1.197357665	-0.040756680 Hartree
53	C4 Ryd(3p)	0.005274274	1.111399807 Hartree
54	C4 Val(2p)	0.998386940	-0.096507021 Hartree
55	C4 Ryd(3p)	0.000689686	0.626608379 Hartree
56	C4 Ryd(3d)	0.000771515	2.386135801 Hartree
57	C4 Ryd(3d)	0.000533596	1.949583263 Hartree
58	C4 Ryd(3d)	0.000331144	1.801813769 Hartree
59	C4 Ryd(3d)	0.001072232	2.356470075 Hartree
60	C4 Ryd(3d)	0.000745920	2.242551702 Hartree
61	C5 Cor(1s)	1.999997909	-10.187175987 Hartree
62	C5 Val(2s)	0.966051090	-0.087575230 Hartree
63	C5 Ryd(3s)	0.000439106	1.237157771 Hartree
64	C5 Ryd(4s)	0.000058343	4.044578807 Hartree
65	C5 Val(2p)	1.163823928	-0.028715167 Hartree
66	C5 Ryd(3p)	0.004717311	1.011934650 Hartree
67	C5 Val(2p)	1.096632092	-0.004088946 Hartree
68	C5 Ryd(3p)	0.004125738	0.804126463 Hartree
69	C5 Val(2p)	0.998456913	-0.096464720 Hartree
70	C5 Ryd(3p)	0.000707431	0.626374667 Hartree
71	C5 Ryd(3d)	0.000994847	2.363859884 Hartree
72	C5 Ryd(3d)	0.000381595	1.839353341 Hartree
73	C5 Ryd(3d)	0.000483378	1.913567718 Hartree
74	C5 Ryd(3d)	0.000843803	2.379019842 Hartree
75	C5 Ryd(3d)	0.000746259	2.242722222 Hartree
76	C6 Cor(1s)	1.999997909	-10.187175987 Hartree
77	C6 Val(2s)	0.966051090	-0.087575230 Hartree
78	C6 Ryd(3s)	0.000439106	1.237157771 Hartree
79	C6 Ryd(4s)	0.000058343	4.044578807 Hartree
80	C6 Val(2p)	1.163823928	-0.028715167 Hartree
81	C6 Ryd(3p)	0.004717311	1.011934650 Hartree
82	C6 Val(2p)	1.096632092	-0.004088946 Hartree
83	C6 Ryd(3p)	0.004125738	0.804126463 Hartree
84	C6 Val(2p)	0.998456913	-0.096464720 Hartree
85	C6 Ryd(3p)	0.000707431	0.626374667 Hartree
86	C6 Ryd(3d)	0.000994847	2.363859884 Hartree
87	C6 Ryd(3d)	0.000381595	1.839353341 Hartree
88	C6 Ryd(3d)	0.000483378	1.913567718 Hartree
89	C6 Ryd(3d)	0.000843803	2.379019842 Hartree
90	C6 Ryd(3d)	0.000746259	2.242722222 Hartree
91	H7 Val(1s)	0.760474944	0.107652252 Hartree
92	H7 Ryd(2s)	0.000830656	0.586425136 Hartree
93	H8 Val(1s)	0.760474944	0.107652252 Hartree
94	H8 Ryd(2s)	0.000830656	0.586425136 Hartree
95	H9 Val(1s)	0.761023491	0.106919034 Hartree
96	H9 Ryd(2s)	0.000814706	0.587383669 Hartree
97	H10 Val(1s)	0.760474944	0.107652252 Hartree
98	H10 Ryd(2s)	0.000830656	0.586425136 Hartree
99	H11 Val(1s)	0.760474944	0.107652252 Hartree
100	H11 Ryd(2s)	0.000830656	0.586425136 Hartree
101	H12 Val(1s)	0.761023491	0.106919034 Hartree
102	H12 Ryd(2s)	0.000814706	0.587383669 Hartree

Natural Hybrid Orbitals

Display Range		- / 102
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997912	-10.187176007 Hartree
2	CR(1)C2 s(100.00%)	1.999997909	-10.187175987 Hartree
3	CR(1)C3 s(100.00%)	1.999997909	-10.187175987 Hartree
4	CR(1)C4 s(100.00%)	1.999997912	-10.187176007 Hartree
5	CR(1)C5 s(100.00%)	1.999997909	-10.187175987 Hartree
6	CR(1)C6 s(100.00%)	1.999997909	-10.187175987 Hartree
7	BD(1)C1(C2) 1s(35.47%)p1.82(64.47%)d0.00(0.06%)	0.998177261	0.004633154 Hartree
8	BD(1)C2(C1) 2s(35.48%)p1.82(64.46%)d0.00(0.06%)	0.997892093	0.004846453 Hartree
9	BD(2)C1(C2) 1s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998912895	-0.097498665 Hartree
10	BD(2)C2(C1) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998997596	-0.097512070 Hartree
11	BD(1)C1(C6) 1s(35.47%)p1.82(64.47%)d0.00(0.06%)	0.998177261	0.004633154 Hartree
12	BD(1)C6(C1) 6s(35.48%)p1.82(64.46%)d0.00(0.06%)	0.997892093	0.004846453 Hartree
13	BD(1)C1(H12) 1s(28.98%)p2.45(70.94%)d0.00(0.08%)	1.235226563	-0.112087426 Hartree
14	BD(1)H12(C1) 12s(100.00%)	0.761022585	0.107503284 Hartree
15	BD(1)C2(C3) 2s(35.47%)p1.82(64.47%)d0.00(0.06%)	0.998015019	0.004728531 Hartree
16	BD(1)C3(C2) 3s(35.47%)p1.82(64.47%)d0.00(0.06%)	0.998015019	0.004728531 Hartree
17	BD(1)C2(H11) 2s(28.97%)p2.45(70.95%)d0.00(0.08%)	1.235655803	-0.112041233 Hartree
18	BD(1)H11(C2) 11s(100.00%)	0.760473950	0.108265209 Hartree
19	BD(1)C3(C4) 3s(35.48%)p1.82(64.46%)d0.00(0.06%)	0.997892093	0.004846453 Hartree
20	BD(1)C4(C3) 4s(35.47%)p1.82(64.47%)d0.00(0.06%)	0.998177261	0.004633154 Hartree
21	BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998997596	-0.097512070 Hartree
22	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998912895	-0.097498665 Hartree
23	BD(1)C3(H10) 3s(28.97%)p2.45(70.95%)d0.00(0.08%)	1.235655803	-0.112041233 Hartree
24	BD(1)H10(C3) 10s(100.00%)	0.760473950	0.108265209 Hartree
25	BD(1)C4(C5) 4s(35.47%)p1.82(64.47%)d0.00(0.06%)	0.998177261	0.004633154 Hartree
26	BD(1)C5(C4) 5s(35.48%)p1.82(64.46%)d0.00(0.06%)	0.997892093	0.004846453 Hartree
27	BD(1)C4(H9) 4s(28.98%)p2.45(70.94%)d0.00(0.08%)	1.235226563	-0.112087426 Hartree
28	BD(1)H9(C4) 9s(100.00%)	0.761022585	0.107503284 Hartree
29	BD(1)C5(C6) 5s(35.47%)p1.82(64.47%)d0.00(0.06%)	0.998015019	0.004728531 Hartree
30	BD(1)C6(C5) 6s(35.47%)p1.82(64.47%)d0.00(0.06%)	0.998015019	0.004728531 Hartree
31	BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998997981	-0.097520978 Hartree
32	BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998997981	-0.097520978 Hartree
33	BD(1)C5(H8) 5s(28.97%)p2.45(70.95%)d0.00(0.08%)	1.235655803	-0.112041233 Hartree
34	BD(1)H8(C5) 8s(100.00%)	0.760473950	0.108265209 Hartree
35	BD(1)C6(H7) 6s(28.97%)p2.45(70.95%)d0.00(0.08%)	1.235655803	-0.112041233 Hartree
36	BD(1)H7(C6) 7s(100.00%)	0.760473950	0.108265209 Hartree
37	RY(1)C1 s(0.12%)p99.99(92.77%)d61.01(7.11%)	0.004879762	1.252405308 Hartree
38	RY(2)C1 s(0.00%)p1.00(98.35%)d0.02(1.65%)	0.001967839	0.730161011 Hartree
39	RY(3)C1 s(0.00%)p1.00(1.22%)d81.11(98.78%)	0.000632791	1.932610666 Hartree
40	RY(4)C1 s(0.00%)p1.00(88.00%)d0.14(12.00%)	0.000395679	0.738151478 Hartree
41	RY(5)C1 s(97.16%)p0.00(0.02%)d0.03(2.82%)	0.000121686	1.378742750 Hartree
42	RY(6)C1 s(0.00%)p1.00(1.72%)d57.26(98.28%)	0.000111514	2.342438596 Hartree
43	RY(7)C1 s(96.24%)p0.00(0.28%)d0.04(3.48%)	0.000027395	3.791550413 Hartree
44	RY(8)C1 s(4.40%)p1.56(6.88%)d20.19(88.73%)	0.000002487	2.246935310 Hartree
45	RY(9)C1 s(0.00%)p1.00(10.83%)d8.24(89.17%)	0.000000000	1.708234911 Hartree
46	RY(10)C1 s(2.17%)p0.05(0.10%)d44.97(97.72%)	0.000000073	2.319238308 Hartree
47	RY(1)C2 s(0.09%)p99.99(92.30%)d81.36(7.61%)	0.004570702	1.264728233 Hartree
48	RY(2)C2 s(0.04%)p99.99(98.46%)d41.92(1.50%)	0.002036383	0.725917780 Hartree
49	RY(3)C2 s(0.00%)p1.00(1.46%)d67.60(98.54%)	0.000634022	1.930867286 Hartree
50	RY(4)C2 s(0.00%)p1.00(87.81%)d0.14(12.19%)	0.000397700	0.740776161 Hartree
51	RY(5)C2 s(71.28%)p0.01(0.64%)d0.39(28.08%)	0.000118502	1.585254003 Hartree
52	RY(6)C2 s(25.88%)p0.04(0.98%)d2.83(73.14%)	0.000111463	2.087940994 Hartree
53	RY(7)C2 s(97.04%)p0.00(0.23%)d0.03(2.74%)	0.000030023	3.861514496 Hartree
54	RY(8)C2 s(3.43%)p2.15(7.38%)d26.00(89.19%)	0.000002456	2.217472570 Hartree
55	RY(9)C2 s(0.00%)p1.00(10.78%)d8.28(89.22%)	0.000000000	1.708699630 Hartree
56	RY(10)C2 s(2.32%)p0.06(0.14%)d41.99(97.54%)	0.000000074	2.322658470 Hartree
57	RY(1)C3 s(0.09%)p99.99(92.30%)d81.36(7.61%)	0.004570702	1.264728233 Hartree
58	RY(2)C3 s(0.04%)p99.99(98.46%)d41.92(1.50%)	0.002036383	0.725917780 Hartree
59	RY(3)C3 s(0.00%)p1.00(1.46%)d67.60(98.54%)	0.000634022	1.930867286 Hartree
60	RY(4)C3 s(0.00%)p1.00(87.81%)d0.14(12.19%)	0.000397700	0.740776161 Hartree
61	RY(5)C3 s(71.28%)p0.01(0.64%)d0.39(28.08%)	0.000118502	1.585254003 Hartree
62	RY(6)C3 s(25.88%)p0.04(0.98%)d2.83(73.14%)	0.000111463	2.087940995 Hartree
63	RY(7)C3 s(97.04%)p0.00(0.23%)d0.03(2.74%)	0.000030023	3.861514498 Hartree
64	RY(8)C3 s(3.43%)p2.15(7.38%)d26.00(89.19%)	0.000002456	2.217472570 Hartree
65	RY(9)C3 s(0.00%)p1.00(10.78%)d8.28(89.22%)	0.000000000	1.708699630 Hartree
66	RY(10)C3 s(2.32%)p0.06(0.14%)d41.99(97.54%)	0.000000074	2.322658469 Hartree
67	RY(1)C4 s(0.12%)p99.99(92.77%)d61.01(7.11%)	0.004879762	1.252405308 Hartree
68	RY(2)C4 s(0.00%)p1.00(98.35%)d0.02(1.65%)	0.001967839	0.730161011 Hartree
69	RY(3)C4 s(0.00%)p1.00(1.22%)d81.11(98.78%)	0.000632791	1.932610666 Hartree
70	RY(4)C4 s(0.00%)p1.00(88.00%)d0.14(12.00%)	0.000395679	0.738151478 Hartree
71	RY(5)C4 s(97.16%)p0.00(0.02%)d0.03(2.82%)	0.000121686	1.378742748 Hartree
72	RY(6)C4 s(0.00%)p1.00(1.72%)d57.26(98.28%)	0.000111514	2.342438596 Hartree
73	RY(7)C4 s(96.24%)p0.00(0.28%)d0.04(3.48%)	0.000027395	3.791550412 Hartree
74	RY(8)C4 s(4.40%)p1.56(6.88%)d20.19(88.73%)	0.000002487	2.246935311 Hartree
75	RY(9)C4 s(0.00%)p1.00(10.83%)d8.24(89.17%)	0.000000000	1.708234911 Hartree
76	RY(10)C4 s(2.17%)p0.05(0.10%)d44.97(97.72%)	0.000000073	2.319238307 Hartree
77	RY(1)C5 s(0.09%)p99.99(92.30%)d81.36(7.61%)	0.004570702	1.264728233 Hartree
78	RY(2)C5 s(0.04%)p99.99(98.46%)d41.92(1.50%)	0.002036383	0.725917780 Hartree
79	RY(3)C5 s(0.00%)p1.00(1.05%)d94.47(98.95%)	0.000632942	1.936443210 Hartree
80	RY(4)C5 s(0.00%)p1.00(88.22%)d0.13(11.78%)	0.000398394	0.735209145 Hartree
81	RY(5)C5 s(71.28%)p0.01(0.64%)d0.39(28.08%)	0.000118502	1.585254008 Hartree
82	RY(6)C5 s(25.88%)p0.04(0.98%)d2.83(73.14%)	0.000111463	2.087940989 Hartree
83	RY(7)C5 s(97.04%)p0.00(0.23%)d0.03(2.74%)	0.000030023	3.861514494 Hartree
84	RY(8)C5 s(3.43%)p2.15(7.38%)d26.00(89.19%)	0.000002456	2.217472571 Hartree
85	RY(9)C5 s(0.00%)p1.00(10.78%)d8.28(89.22%)	0.000000000	1.708699630 Hartree
86	RY(10)C5 s(2.32%)p0.06(0.14%)d41.99(97.54%)	0.000000074	2.322658469 Hartree
87	RY(1)C6 s(0.09%)p99.99(92.30%)d81.36(7.61%)	0.004570702	1.264728233 Hartree
88	RY(2)C6 s(0.04%)p99.99(98.46%)d41.92(1.50%)	0.002036383	0.725917780 Hartree
89	RY(3)C6 s(0.00%)p1.00(1.05%)d94.47(98.95%)	0.000632942	1.936443210 Hartree
90	RY(4)C6 s(0.00%)p1.00(88.22%)d0.13(11.78%)	0.000398394	0.735209145 Hartree
91	RY(5)C6 s(71.28%)p0.01(0.64%)d0.39(28.08%)	0.000118502	1.585254010 Hartree
92	RY(6)C6 s(25.88%)p0.04(0.98%)d2.83(73.14%)	0.000111463	2.087940987 Hartree
93	RY(7)C6 s(97.04%)p0.00(0.23%)d0.03(2.74%)	0.000030023	3.861514494 Hartree
94	RY(8)C6 s(3.43%)p2.15(7.38%)d26.00(89.19%)	0.000002456	2.217472571 Hartree
95	RY(9)C6 s(0.00%)p1.00(10.78%)d8.28(89.22%)	0.000000000	1.708699630 Hartree
96	RY(10)C6 s(2.32%)p0.06(0.14%)d41.99(97.54%)	0.000000074	2.322658469 Hartree
97	RY(1)H7 s(100.00%)	0.000831650	0.585812179 Hartree
98	RY(1)H8 s(100.00%)	0.000831650	0.585812179 Hartree
99	RY(1)H9 s(100.00%)	0.000815612	0.586799418 Hartree
100	RY(1)H10 s(100.00%)	0.000831650	0.585812179 Hartree
101	RY(1)H11 s(100.00%)	0.000831650	0.585812179 Hartree
102	RY(1)H12 s(100.00%)	0.000815612	0.586799418 Hartree

Natural Bond Orbitals

Display Range		- / 102
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	939	1.999997912	-10.187176007 Hartree
2	CR(1)C2	940	1.999997909	-10.187175987 Hartree
3	CR(1)C3	941	1.999997909	-10.187175987 Hartree
4	CR(1)C4	942	1.999997912	-10.187176007 Hartree
5	CR(1)C5	943	1.999997909	-10.187175987 Hartree
6	CR(1)C6	944	1.999997909	-10.187175987 Hartree
7	BD(1)C1-C2	945, 946	1.981108631	-0.576590241 Hartree
8	BD(2)C1-C2	947, 948	1.665305634	-0.237667066 Hartree
9	BD(1)C1-C6	949, 950	1.981108631	-0.576590241 Hartree
10	BD(1)C1-H12	951, 952	1.983940199	-0.479552155 Hartree
11	BD(1)C2-C3	953, 954	1.981023474	-0.576536287 Hartree
12	BD(1)C2-H11	955, 956	1.983790447	-0.479416830 Hartree
13	BD(1)C3-C4	957, 958	1.981108631	-0.576590241 Hartree
14	BD(2)C3-C4	959, 960	1.665305634	-0.237667066 Hartree
15	BD(1)C3-H10	961, 962	1.983790447	-0.479416830 Hartree
16	BD(1)C4-C5	963, 964	1.981108631	-0.576590241 Hartree
17	BD(1)C4-H9	965, 966	1.983940199	-0.479552155 Hartree
18	BD(1)C5-C6	967, 968	1.981023474	-0.576536287 Hartree
19	BD(2)C5-C6	969, 970	1.665346115	-0.237684581 Hartree
20	BD(1)C5-H8	971, 972	1.983790447	-0.479416830 Hartree
21	BD(1)C6-H7	973, 974	1.983790447	-0.479416830 Hartree
22	BD*(1)C1-C2		0.014960723	0.586069848 Hartree
23	BD*(2)C1-C2		0.332604856	0.042656331 Hartree
24	BD*(1)C1-C6		0.014960723	0.586069848 Hartree
25	BD*(1)C1-H12		0.012308948	0.474968014 Hartree
26	BD*(1)C2-C3		0.015006563	0.585993348 Hartree
27	BD*(1)C2-H11		0.012339305	0.475640806 Hartree
28	BD*(1)C3-C4		0.014960723	0.586069848 Hartree
29	BD*(2)C3-C4		0.332604856	0.042656331 Hartree
30	BD*(1)C3-H10		0.012339305	0.475640806 Hartree
31	BD*(1)C4-C5		0.014960723	0.586069848 Hartree
32	BD*(1)C4-H9		0.012308948	0.474968014 Hartree
33	BD*(1)C5-C6		0.015006563	0.585993348 Hartree
34	BD*(2)C5-C6		0.332649847	0.042642625 Hartree
35	BD*(1)C5-H8		0.012339305	0.475640806 Hartree
36	BD*(1)C6-H7		0.012339305	0.475640806 Hartree
37	RY(1)C1	975	0.004879762	1.252405308 Hartree
38	RY(2)C1	976	0.001967839	0.730161011 Hartree
39	RY(3)C1	977	0.000632791	1.932610666 Hartree
40	RY(4)C1	978	0.000395679	0.738151478 Hartree
41	RY(5)C1	979	0.000121686	1.378742750 Hartree
42	RY(6)C1	980	0.000111514	2.342438596 Hartree
43	RY(7)C1	981	0.000027395	3.791550413 Hartree
44	RY(8)C1	982	0.000002487	2.246935310 Hartree
45	RY(9)C1	983	0.000000000	1.708234911 Hartree
46	RY(10)C1	984	0.000000073	2.319238308 Hartree
47	RY(1)C2	985	0.004570702	1.264728233 Hartree
48	RY(2)C2	986	0.002036383	0.725917780 Hartree
49	RY(3)C2	987	0.000634022	1.930867286 Hartree
50	RY(4)C2	988	0.000397700	0.740776161 Hartree
51	RY(5)C2	989	0.000118502	1.585254003 Hartree
52	RY(6)C2	990	0.000111463	2.087940994 Hartree
53	RY(7)C2	991	0.000030023	3.861514496 Hartree
54	RY(8)C2	992	0.000002456	2.217472570 Hartree
55	RY(9)C2	993	0.000000000	1.708699630 Hartree
56	RY(10)C2	994	0.000000074	2.322658470 Hartree
57	RY(1)C3	995	0.004570702	1.264728233 Hartree
58	RY(2)C3	996	0.002036383	0.725917780 Hartree
59	RY(3)C3	997	0.000634022	1.930867286 Hartree
60	RY(4)C3	998	0.000397700	0.740776161 Hartree
61	RY(5)C3	999	0.000118502	1.585254003 Hartree
62	RY(6)C3	1000	0.000111463	2.087940995 Hartree
63	RY(7)C3	1001	0.000030023	3.861514498 Hartree
64	RY(8)C3	1002	0.000002456	2.217472570 Hartree
65	RY(9)C3	1003	0.000000000	1.708699630 Hartree
66	RY(10)C3	1004	0.000000074	2.322658469 Hartree
67	RY(1)C4	1005	0.004879762	1.252405308 Hartree
68	RY(2)C4	1006	0.001967839	0.730161011 Hartree
69	RY(3)C4	1007	0.000632791	1.932610666 Hartree
70	RY(4)C4	1008	0.000395679	0.738151478 Hartree
71	RY(5)C4	1009	0.000121686	1.378742748 Hartree
72	RY(6)C4	1010	0.000111514	2.342438596 Hartree
73	RY(7)C4	1011	0.000027395	3.791550412 Hartree
74	RY(8)C4	1012	0.000002487	2.246935311 Hartree
75	RY(9)C4	1013	0.000000000	1.708234911 Hartree
76	RY(10)C4	1014	0.000000073	2.319238307 Hartree
77	RY(1)C5	1015	0.004570702	1.264728233 Hartree
78	RY(2)C5	1016	0.002036383	0.725917780 Hartree
79	RY(3)C5	1017	0.000632942	1.936443210 Hartree
80	RY(4)C5	1018	0.000398394	0.735209145 Hartree
81	RY(5)C5	1019	0.000118502	1.585254008 Hartree
82	RY(6)C5	1020	0.000111463	2.087940989 Hartree
83	RY(7)C5	1021	0.000030023	3.861514494 Hartree
84	RY(8)C5	1022	0.000002456	2.217472571 Hartree
85	RY(9)C5	1023	0.000000000	1.708699630 Hartree
86	RY(10)C5	1024	0.000000074	2.322658469 Hartree
87	RY(1)C6	1025	0.004570702	1.264728233 Hartree
88	RY(2)C6	1026	0.002036383	0.725917780 Hartree
89	RY(3)C6	1027	0.000632942	1.936443210 Hartree
90	RY(4)C6	1028	0.000398394	0.735209145 Hartree
91	RY(5)C6	1029	0.000118502	1.585254010 Hartree
92	RY(6)C6	1030	0.000111463	2.087940987 Hartree
93	RY(7)C6	1031	0.000030023	3.861514494 Hartree
94	RY(8)C6	1032	0.000002456	2.217472571 Hartree
95	RY(9)C6	1033	0.000000000	1.708699630 Hartree
96	RY(10)C6	1034	0.000000074	2.322658469 Hartree
97	RY(1)H7	1035	0.000831650	0.585812179 Hartree
98	RY(1)H8	1036	0.000831650	0.585812179 Hartree
99	RY(1)H9	1037	0.000815612	0.586799418 Hartree
100	RY(1)H10	1038	0.000831650	0.585812179 Hartree
101	RY(1)H11	1039	0.000831650	0.585812179 Hartree
102	RY(1)H12	1040	0.000815612	0.586799418 Hartree

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