WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C6H4
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-230.858285484 Hartree
Dipole Moment	0.9802 Debye
Server	default (2753888)
CPU time	11.5 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 98
Orbital	Symmetry	Occupancy	Energy	Actions
1	B2	2	-10.21299 Hartree
2	A1	2	-10.21298 Hartree
3	A1	2	-10.19629 Hartree
4	B2	2	-10.19572 Hartree
5	A1	2	-10.17288 Hartree
6	B2	2	-10.17042 Hartree
7	A1	2	-0.90413 Hartree
8	B2	2	-0.79098 Hartree
9	A1	2	-0.72363 Hartree
10	A1	2	-0.62868 Hartree
11	B2	2	-0.57257 Hartree
12	A1	2	-0.51574 Hartree
13	B2	2	-0.49153 Hartree
14	A1	2	-0.45724 Hartree
15	B1	2	-0.40162 Hartree
16	A1	2	-0.39151 Hartree
17	B2	2	-0.37076 Hartree
18	A2	2	-0.27901 Hartree
19	B1	2	-0.24643 Hartree
20	A1	2	-0.23987 Hartree
21	B2	0	-0.01542 Hartree
22	B1	0	-0.01535 Hartree
23	A2	0	0.03605 Hartree
24	A1	0	0.10526 Hartree
25	B2	0	0.12340 Hartree
26	A1	0	0.16430 Hartree
27	B2	0	0.17618 Hartree
28	A2	0	0.20309 Hartree
29	B2	0	0.28638 Hartree
30	A1	0	0.28684 Hartree
31	A1	0	0.34687 Hartree
32	B2	0	0.38554 Hartree
33	A1	0	0.48531 Hartree
34	B1	0	0.51075 Hartree
35	A1	0	0.52502 Hartree
36	B2	0	0.52748 Hartree
37	A1	0	0.55446 Hartree
38	B2	0	0.56889 Hartree
39	A2	0	0.57221 Hartree
40	B1	0	0.58369 Hartree
41	A1	0	0.59285 Hartree
42	B2	0	0.65041 Hartree
43	B1	0	0.65415 Hartree
44	A1	0	0.66285 Hartree
45	B2	0	0.67277 Hartree
46	A2	0	0.67409 Hartree
47	B2	0	0.76224 Hartree
48	A2	0	0.77585 Hartree
49	A1	0	0.82332 Hartree
50	B2	0	0.84236 Hartree
51	B2	0	0.86009 Hartree
52	A1	0	0.86995 Hartree
53	A1	0	0.92053 Hartree
54	A1	0	0.93772 Hartree
55	B2	0	0.94250 Hartree
56	B2	0	1.03355 Hartree
57	A1	0	1.14145 Hartree
58	B2	0	1.20485 Hartree
59	B2	0	1.22551 Hartree
60	A1	0	1.26410 Hartree
61	B1	0	1.27229 Hartree
62	B1	0	1.32032 Hartree
63	B2	0	1.35367 Hartree
64	A2	0	1.46396 Hartree
65	B1	0	1.47891 Hartree
66	A1	0	1.59257 Hartree
67	A2	0	1.60377 Hartree
68	B1	0	1.64383 Hartree
69	B2	0	1.78264 Hartree
70	A1	0	1.78673 Hartree
71	A1	0	1.82740 Hartree
72	B2	0	1.88814 Hartree
73	A1	0	2.04983 Hartree
74	B2	0	2.14044 Hartree
75	A2	0	2.14663 Hartree
76	A1	0	2.17853 Hartree
77	B1	0	2.22089 Hartree
78	A1	0	2.26774 Hartree
79	B1	0	2.26934 Hartree
80	B2	0	2.28670 Hartree
81	A2	0	2.28919 Hartree
82	B2	0	2.47760 Hartree
83	A1	0	2.55293 Hartree
84	A2	0	2.55445 Hartree
85	B2	0	2.61849 Hartree
86	A1	0	2.74559 Hartree
87	A1	0	2.82981 Hartree
88	B2	0	2.86373 Hartree
89	A2	0	2.86668 Hartree
90	B2	0	2.95734 Hartree
91	B2	0	3.25793 Hartree
92	B2	0	3.48657 Hartree
93	A1	0	4.08188 Hartree
94	B2	0	4.15948 Hartree
95	A1	0	4.20777 Hartree
96	A1	0	4.33038 Hartree
97	B2	0	4.46550 Hartree
98	B2	0	4.70385 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.25958
2	C	-0.23629
3	C	-0.23629
4	C	-0.25958
5	C	0.00753
6	C	0.00753
7	H	0.25468
8	H	0.23366
9	H	0.23366
10	H	0.25468

Natural Atomic Orbitals

Display Range		- / 98
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998616974	-10.054187583 Hartree
2	C1 Val(2S)	0.967882519	-0.155787646 Hartree
3	C1 Ryd(3S)	0.001563784	1.140043662 Hartree
4	C1 Ryd(4S)	0.000038870	3.999629840 Hartree
5	C1 Val(2p)	0.990095452	-0.112533030 Hartree
6	C1 Ryd(3p)	0.000736130	0.589879601 Hartree
7	C1 Val(2p)	1.233806565	-0.080550161 Hartree
8	C1 Ryd(3p)	0.004261510	1.039313571 Hartree
9	C1 Val(2p)	1.052047484	-0.052810913 Hartree
10	C1 Ryd(3p)	0.006509725	0.589706751 Hartree
11	C1 Ryd(3d)	0.000952530	1.890736025 Hartree
12	C1 Ryd(3d)	0.000471712	1.918236478 Hartree
13	C1 Ryd(3d)	0.000954303	2.502841197 Hartree
14	C1 Ryd(3d)	0.000816244	2.386111508 Hartree
15	C1 Ryd(3d)	0.000828118	2.272216180 Hartree
16	C2 Cor(1S)	1.999083264	-10.048657651 Hartree
17	C2 Val(2S)	0.963139051	-0.170134600 Hartree
18	C2 Ryd(3S)	0.001529001	1.011320188 Hartree
19	C2 Ryd(4S)	0.000091978	4.179229976 Hartree
20	C2 Val(2p)	1.030114894	-0.108657403 Hartree
21	C2 Ryd(3p)	0.000552713	0.622486296 Hartree
22	C2 Val(2p)	1.092326410	-0.040524563 Hartree
23	C2 Ryd(3p)	0.004053024	0.783501076 Hartree
24	C2 Val(2p)	1.136874633	-0.056835961 Hartree
25	C2 Ryd(3p)	0.004912274	1.039625815 Hartree
26	C2 Ryd(3d)	0.000481658	1.932018316 Hartree
27	C2 Ryd(3d)	0.000598616	1.811057360 Hartree
28	C2 Ryd(3d)	0.000945798	2.411974790 Hartree
29	C2 Ryd(3d)	0.000474205	2.398795119 Hartree
30	C2 Ryd(3d)	0.001110378	2.261043172 Hartree
31	C3 Cor(1S)	1.999083264	-10.048657651 Hartree
32	C3 Val(2S)	0.963139051	-0.170134600 Hartree
33	C3 Ryd(3S)	0.001529001	1.011320188 Hartree
34	C3 Ryd(4S)	0.000091978	4.179229976 Hartree
35	C3 Val(2p)	1.030114894	-0.108657403 Hartree
36	C3 Ryd(3p)	0.000552713	0.622486296 Hartree
37	C3 Val(2p)	1.092326410	-0.040524563 Hartree
38	C3 Ryd(3p)	0.004053024	0.783501076 Hartree
39	C3 Val(2p)	1.136874633	-0.056835961 Hartree
40	C3 Ryd(3p)	0.004912274	1.039625815 Hartree
41	C3 Ryd(3d)	0.000481658	1.932018316 Hartree
42	C3 Ryd(3d)	0.000598616	1.811057360 Hartree
43	C3 Ryd(3d)	0.000945798	2.411974790 Hartree
44	C3 Ryd(3d)	0.000474205	2.398795119 Hartree
45	C3 Ryd(3d)	0.001110378	2.261043172 Hartree
46	C4 Cor(1S)	1.998616974	-10.054187583 Hartree
47	C4 Val(2S)	0.967882519	-0.155787646 Hartree
48	C4 Ryd(3S)	0.001563784	1.140043662 Hartree
49	C4 Ryd(4S)	0.000038870	3.999629840 Hartree
50	C4 Val(2p)	0.990095452	-0.112533030 Hartree
51	C4 Ryd(3p)	0.000736130	0.589879601 Hartree
52	C4 Val(2p)	1.233806565	-0.080550161 Hartree
53	C4 Ryd(3p)	0.004261510	1.039313571 Hartree
54	C4 Val(2p)	1.052047484	-0.052810913 Hartree
55	C4 Ryd(3p)	0.006509725	0.589706751 Hartree
56	C4 Ryd(3d)	0.000952530	1.890736025 Hartree
57	C4 Ryd(3d)	0.000471712	1.918236478 Hartree
58	C4 Ryd(3d)	0.000954303	2.502841197 Hartree
59	C4 Ryd(3d)	0.000816244	2.386111508 Hartree
60	C4 Ryd(3d)	0.000828118	2.272216180 Hartree
61	C5 Cor(1S)	1.998022705	-9.996799861 Hartree
62	C5 Val(2S)	0.898573690	-0.066176701 Hartree
63	C5 Ryd(3S)	0.001721442	1.425629061 Hartree
64	C5 Ryd(4S)	0.000039232	3.756788012 Hartree
65	C5 Val(2p)	0.973936269	-0.064099748 Hartree
66	C5 Ryd(3p)	0.000629428	0.640658687 Hartree
67	C5 Val(2p)	1.124779204	0.017162286 Hartree
68	C5 Ryd(3p)	0.003780428	0.869550602 Hartree
69	C5 Val(2p)	0.982331479	-0.045734243 Hartree
70	C5 Ryd(3p)	0.004890978	0.679579698 Hartree
71	C5 Ryd(3d)	0.000657289	2.121569592 Hartree
72	C5 Ryd(3d)	0.000773308	1.857508383 Hartree
73	C5 Ryd(3d)	0.001148096	2.568262779 Hartree
74	C5 Ryd(3d)	0.000447034	2.685896167 Hartree
75	C5 Ryd(3d)	0.000744040	2.247799217 Hartree
76	C6 Cor(1S)	1.998022705	-9.996799861 Hartree
77	C6 Val(2S)	0.898573690	-0.066176701 Hartree
78	C6 Ryd(3S)	0.001721442	1.425629061 Hartree
79	C6 Ryd(4S)	0.000039232	3.756788012 Hartree
80	C6 Val(2p)	0.973936269	-0.064099748 Hartree
81	C6 Ryd(3p)	0.000629428	0.640658687 Hartree
82	C6 Val(2p)	1.124779204	0.017162286 Hartree
83	C6 Ryd(3p)	0.003780428	0.869550602 Hartree
84	C6 Val(2p)	0.982331479	-0.045734243 Hartree
85	C6 Ryd(3p)	0.004890978	0.679579698 Hartree
86	C6 Ryd(3d)	0.000657289	2.121569592 Hartree
87	C6 Ryd(3d)	0.000773308	1.857508383 Hartree
88	C6 Ryd(3d)	0.001148096	2.568262779 Hartree
89	C6 Ryd(3d)	0.000447034	2.685896167 Hartree
90	C6 Ryd(3d)	0.000744040	2.247799217 Hartree
91	H7 Val(1S)	0.744400703	0.070086616 Hartree
92	H7 Ryd(2S)	0.000915342	0.542513004 Hartree
93	H8 Val(1S)	0.764926339	0.085453647 Hartree
94	H8 Ryd(2S)	0.001413175	0.590569728 Hartree
95	H9 Val(1S)	0.764926339	0.085453647 Hartree
96	H9 Ryd(2S)	0.001413175	0.590569728 Hartree
97	H10 Val(1S)	0.744400703	0.070086616 Hartree
98	H10 Ryd(2S)	0.000915342	0.542513004 Hartree

Natural Hybrid Orbitals

Display Range		- / 98
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(34.51%)p1.90(65.44%)d0.00(0.05%)	0.994023891	-0.047454265 Hartree
2	BD(1)C2(C1) 2s(36.64%)p1.73(63.31%)d0.00(0.04%)	0.969508803	-0.059045478 Hartree
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.991069316	-0.111788796 Hartree
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.030342451	-0.108196930 Hartree
5	BD(1)C1(C6) 1s(31.57%)p2.17(68.37%)d0.00(0.06%)	0.999163495	-0.026043655 Hartree
6	BD(1)C6(C1) 6s(49.78%)p1.01(50.18%)d0.00(0.04%)	0.994623589	-0.039635827 Hartree
7	BD(1)C1(H10) 1s(33.87%)p1.95(66.10%)d0.00(0.04%)	1.266601773	-0.193839989 Hartree
8	BD(1)H10(C1) 10s(100.00%)	0.744391543	0.071895532 Hartree
9	BD(1)C2(C3) 2s(38.37%)p1.61(61.59%)d0.00(0.04%)	0.999345475	-0.059880295 Hartree
10	BD(1)C3(C2) 3s(38.37%)p1.61(61.59%)d0.00(0.04%)	0.999345475	-0.059880295 Hartree
11	BD(1)C2(H9) 2s(24.94%)p3.01(75.01%)d0.00(0.05%)	1.227836929	-0.129977359 Hartree
12	BD(1)H9(C2) 9s(100.00%)	0.764917062	0.087322145 Hartree
13	BD(1)C3(C4) 3s(36.64%)p1.73(63.31%)d0.00(0.04%)	0.969508803	-0.059045478 Hartree
14	BD(1)C4(C3) 4s(34.51%)p1.90(65.44%)d0.00(0.05%)	0.994023891	-0.047454265 Hartree
15	BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.030342451	-0.108196930 Hartree
16	BD(2)C4(C3) 4s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.991069316	-0.111788796 Hartree
17	BD(1)C3(H8) 3s(24.94%)p3.01(75.01%)d0.00(0.05%)	1.227836929	-0.129977359 Hartree
18	BD(1)H8(C3) 8s(100.00%)	0.764917062	0.087322145 Hartree
19	BD(1)C4(C5) 4s(31.57%)p2.17(68.37%)d0.00(0.06%)	0.999163495	-0.026043655 Hartree
20	BD(1)C5(C4) 5s(49.78%)p1.01(50.18%)d0.00(0.04%)	0.994623589	-0.039635827 Hartree
21	BD(1)C4(H7) 4s(33.87%)p1.95(66.10%)d0.00(0.04%)	1.266601773	-0.193839989 Hartree
22	BD(1)H7(C4) 7s(100.00%)	0.744391543	0.071895532 Hartree
23	BD(1)C5(C6) 5s(50.14%)p0.99(49.81%)d0.00(0.05%)	1.002681858	0.029115483 Hartree
24	BD(1)C6(C5) 6s(50.14%)p0.99(49.81%)d0.00(0.05%)	1.002681858	0.029115483 Hartree
25	BD(2)C5(C6) 5s(0.11%)p99.99(99.80%)d0.84(0.09%)	1.013017429	-0.067770709 Hartree
26	BD(2)C6(C5) 6s(0.11%)p99.99(99.80%)d0.84(0.09%)	1.013017429	-0.067770709 Hartree
27	BD(3)C5(C6) 5s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.974370210	-0.062022461 Hartree
28	BD(3)C6(C5) 6s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.974370210	-0.062022461 Hartree
29	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998612448	-10.055282187 Hartree
30	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999087131	-10.048853450 Hartree
31	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999087131	-10.048853450 Hartree
32	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998612448	-10.055282187 Hartree
33	CR(1)C5 s(100.00%)	1.998022705	-9.997428311 Hartree
34	CR(1)C6 s(100.00%)	1.998022705	-9.997428311 Hartree
35	RY*(1)C1 s(9.11%)p8.71(79.40%)d1.26(11.49%)	0.004872063	0.985296797 Hartree
36	RY*(2)C1 s(0.67%)p99.99(86.63%)d18.86(12.70%)	0.003011388	1.044872896 Hartree
37	RY*(3)C1 s(78.58%)p0.20(15.38%)d0.08(6.04%)	0.000834490	1.100008764 Hartree
38	RY*(4)C1 s(0.00%)p1.00(62.16%)d0.61(37.84%)	0.000671584	1.081168056 Hartree
39	RY*(5)C1 s(0.00%)p1.00(31.90%)d2.13(68.10%)	0.000514925	1.480246998 Hartree
40	RY*(6)C1 s(11.36%)p1.37(15.60%)d6.43(73.04%)	0.000115397	2.067741999 Hartree
41	RY*(7)C1 s(30.61%)p0.06(1.79%)d2.21(67.60%)	0.000065870	2.991722351 Hartree
42	RY*(8)C1 s(5.29%)p0.09(0.48%)d17.81(94.23%)	0.000010944	2.382024585 Hartree
43	RY*(9)C1 s(64.42%)p0.01(0.81%)d0.54(34.77%)	0.000014337	3.337479111 Hartree
44	RY*(10)C1 s(0.00%)p1.00(6.05%)d15.53(93.95%)	-0.000000000	1.836692815 Hartree
45	RY*(1)C2 s(8.67%)p8.71(75.46%)d1.83(15.87%)	0.004571395	1.377076257 Hartree
46	RY*(2)C2 s(5.64%)p16.17(91.29%)d0.54(3.07%)	0.002670843	0.793960994 Hartree
47	RY*(3)C2 s(55.15%)p0.48(26.62%)d0.33(18.23%)	0.001278090	1.092223984 Hartree
48	RY*(4)C2 s(0.00%)p1.00(19.47%)d4.14(80.53%)	0.000937104	1.669302800 Hartree
49	RY*(5)C2 s(0.00%)p1.00(61.77%)d0.62(38.23%)	0.000468326	1.099238149 Hartree
50	RY*(6)C2 s(4.59%)p0.76(3.48%)d20.02(91.93%)	0.000122214	2.359271571 Hartree
51	RY*(7)C2 s(41.25%)p0.04(1.77%)d1.38(56.98%)	0.000073635	2.247309800 Hartree
52	RY*(8)C2 s(57.42%)p0.02(1.38%)d0.72(41.20%)	0.000039808	3.549080519 Hartree
53	RY*(9)C2 s(27.31%)p0.00(0.10%)d2.66(72.59%)	0.000005694	2.648170816 Hartree
54	RY*(10)C2 s(0.00%)p1.00(18.81%)d4.32(81.19%)	-0.000000000	1.596560550 Hartree
55	RY*(1)C3 s(8.67%)p8.71(75.46%)d1.83(15.87%)	0.004571395	1.377076257 Hartree
56	RY*(2)C3 s(5.64%)p16.17(91.29%)d0.54(3.07%)	0.002670843	0.793960994 Hartree
57	RY*(3)C3 s(55.15%)p0.48(26.62%)d0.33(18.23%)	0.001278090	1.092223984 Hartree
58	RY*(4)C3 s(0.00%)p1.00(19.47%)d4.14(80.53%)	0.000937104	1.669302800 Hartree
59	RY*(5)C3 s(0.00%)p1.00(61.77%)d0.62(38.23%)	0.000468326	1.099238149 Hartree
60	RY*(6)C3 s(4.59%)p0.76(3.48%)d20.02(91.93%)	0.000122214	2.359271571 Hartree
61	RY*(7)C3 s(41.25%)p0.04(1.77%)d1.38(56.98%)	0.000073635	2.247309800 Hartree
62	RY*(8)C3 s(57.42%)p0.02(1.38%)d0.72(41.20%)	0.000039808	3.549080518 Hartree
63	RY*(9)C3 s(27.31%)p0.00(0.10%)d2.66(72.59%)	0.000005694	2.648170817 Hartree
64	RY*(10)C3 s(0.00%)p1.00(18.81%)d4.32(81.19%)	0.000000000	1.596560550 Hartree
65	RY*(1)C4 s(9.11%)p8.71(79.40%)d1.26(11.49%)	0.004872063	0.985296797 Hartree
66	RY*(2)C4 s(0.67%)p99.99(86.63%)d18.86(12.70%)	0.003011388	1.044872896 Hartree
67	RY*(3)C4 s(78.58%)p0.20(15.38%)d0.08(6.04%)	0.000834490	1.100008763 Hartree
68	RY*(4)C4 s(0.00%)p1.00(62.16%)d0.61(37.84%)	0.000671584	1.081168056 Hartree
69	RY*(5)C4 s(0.00%)p1.00(31.90%)d2.13(68.10%)	0.000514925	1.480246998 Hartree
70	RY*(6)C4 s(11.36%)p1.37(15.60%)d6.43(73.04%)	0.000115397	2.067741999 Hartree
71	RY*(7)C4 s(30.61%)p0.06(1.79%)d2.21(67.60%)	0.000065870	2.991722352 Hartree
72	RY*(8)C4 s(5.29%)p0.09(0.48%)d17.81(94.23%)	0.000010944	2.382024585 Hartree
73	RY*(9)C4 s(64.42%)p0.01(0.81%)d0.54(34.77%)	0.000014337	3.337479110 Hartree
74	RY*(10)C4 s(0.00%)p1.00(6.05%)d15.53(93.95%)	0.000000000	1.836692815 Hartree
75	RY*(1)C5 s(4.81%)p19.75(94.93%)d0.06(0.27%)	0.004097464	0.886919378 Hartree
76	RY*(2)C5 s(9.44%)p8.47(79.97%)d1.12(10.59%)	0.003469702	1.021232622 Hartree
77	RY*(3)C5 s(0.00%)p1.00(1.32%)d74.76(98.68%)	0.000886222	2.103935675 Hartree
78	RY*(4)C5 s(0.00%)p1.00(86.35%)d0.16(13.65%)	0.000739863	0.777208841 Hartree
79	RY*(5)C5 s(76.48%)p0.19(14.85%)d0.11(8.67%)	0.000330595	1.146185625 Hartree
80	RY*(6)C5 s(3.36%)p2.14(7.20%)d26.61(89.44%)	0.000148793	2.415620595 Hartree
81	RY*(7)C5 s(43.06%)p0.06(2.45%)d1.27(54.49%)	0.000060836	2.776180681 Hartree
82	RY*(8)C5 s(62.65%)p0.01(0.70%)d0.59(36.65%)	0.000007921	3.269916228 Hartree
83	RY*(9)C5 s(0.17%)p0.68(0.12%)d99.99(99.72%)	0.000017437	2.701621254 Hartree
84	RY*(10)C5 s(0.00%)p1.00(12.40%)d7.07(87.60%)	-0.000000000	1.736514859 Hartree
85	RY*(1)C6 s(4.81%)p19.75(94.93%)d0.06(0.27%)	0.004097464	0.886919378 Hartree
86	RY*(2)C6 s(9.44%)p8.47(79.97%)d1.12(10.59%)	0.003469702	1.021232622 Hartree
87	RY*(3)C6 s(0.00%)p1.00(1.32%)d74.76(98.68%)	0.000886222	2.103935675 Hartree
88	RY*(4)C6 s(0.00%)p1.00(86.35%)d0.16(13.65%)	0.000739863	0.777208841 Hartree
89	RY*(5)C6 s(76.48%)p0.19(14.85%)d0.11(8.67%)	0.000330595	1.146185625 Hartree
90	RY*(6)C6 s(3.36%)p2.14(7.20%)d26.61(89.44%)	0.000148793	2.415620595 Hartree
91	RY*(7)C6 s(43.06%)p0.06(2.45%)d1.27(54.49%)	0.000060836	2.776180680 Hartree
92	RY*(8)C6 s(62.65%)p0.01(0.70%)d0.59(36.65%)	0.000007921	3.269916228 Hartree
93	RY*(9)C6 s(0.17%)p0.68(0.12%)d99.99(99.72%)	0.000017437	2.701621254 Hartree
94	RY*(10)C6 s(0.00%)p1.00(12.40%)d7.07(87.60%)	0.000000000	1.736514859 Hartree
95	RY*(1)H7 s(100.00%)	0.000924503	0.540704088 Hartree
96	RY*(1)H8 s(100.00%)	0.001422452	0.588701229 Hartree
97	RY*(1)H9 s(100.00%)	0.001422452	0.588701229 Hartree
98	RY*(1)H10 s(100.00%)	0.000924503	0.540704088 Hartree

Natural Bond Orbitals

Display Range		- / 98
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	3602, 3603	1.944938119	-0.699613537 Hartree
2	BD(2)C1-C2	3604, 3605	1.673696253	-0.254149065 Hartree
3	BD(1)C1-C6	3606, 3607	1.974595630	-0.742794472 Hartree
4	BD(1)C1-H10	3608, 3609	1.984976968	-0.550415709 Hartree
5	BD(1)C2-C3	3610, 3611	1.984827067	-0.708666012 Hartree
6	BD(1)C2-H9	3612, 3613	1.969780223	-0.496411078 Hartree
7	BD(1)C3-C4	3614, 3615	1.944938119	-0.699613537 Hartree
8	BD(2)C3-C4	3616, 3617	1.673696253	-0.254149065 Hartree
9	BD(1)C3-H8	3618, 3619	1.969780223	-0.496411078 Hartree
10	BD(1)C4-C5	3620, 3621	1.974595630	-0.742794472 Hartree
11	BD(1)C4-H7	3622, 3623	1.984976968	-0.550415709 Hartree
12	BD(1)C5-C6	3624, 3625	1.983768512	-0.816299080 Hartree
13	BD(2)C5-C6	3626, 3627	1.913928097	-0.296712956 Hartree
14	BD(3)C5-C6	3628, 3629	1.667279504	-0.265443776 Hartree
15	CR(1)C1	3630	1.998612448	-10.055282187 Hartree
16	CR(1)C2	3631	1.999087131	-10.048853450 Hartree
17	CR(1)C3	3632	1.999087131	-10.048853450 Hartree
18	CR(1)C4	3633	1.998612448	-10.055282187 Hartree
19	CR(1)C5	3634	1.998022705	-9.997428311 Hartree
20	CR(1)C6	3635	1.998022705	-9.997428311 Hartree
21	RY*(1)C1	3636	0.004872063	0.985296797 Hartree
22	RY*(2)C1	3637	0.003011388	1.044872896 Hartree
23	RY*(3)C1	3638	0.000834490	1.100008764 Hartree
24	RY*(4)C1	3639	0.000671584	1.081168056 Hartree
25	RY*(5)C1	3640	0.000514925	1.480246998 Hartree
26	RY*(6)C1	3641	0.000115397	2.067741999 Hartree
27	RY*(7)C1	3642	0.000065870	2.991722351 Hartree
28	RY*(8)C1	3643	0.000010944	2.382024585 Hartree
29	RY*(9)C1	3644	0.000014337	3.337479111 Hartree
30	RY*(10)C1	3645	-0.000000000	1.836692815 Hartree
31	RY*(1)C2	3646	0.004571395	1.377076257 Hartree
32	RY*(2)C2	3647	0.002670843	0.793960994 Hartree
33	RY*(3)C2	3648	0.001278090	1.092223984 Hartree
34	RY*(4)C2	3649	0.000937104	1.669302800 Hartree
35	RY*(5)C2	3650	0.000468326	1.099238149 Hartree
36	RY*(6)C2	3651	0.000122214	2.359271571 Hartree
37	RY*(7)C2	3652	0.000073635	2.247309800 Hartree
38	RY*(8)C2	3653	0.000039808	3.549080519 Hartree
39	RY*(9)C2	3654	0.000005694	2.648170816 Hartree
40	RY*(10)C2	3655	-0.000000000	1.596560550 Hartree
41	RY*(1)C3	3656	0.004571395	1.377076257 Hartree
42	RY*(2)C3	3657	0.002670843	0.793960994 Hartree
43	RY*(3)C3	3658	0.001278090	1.092223984 Hartree
44	RY*(4)C3	3659	0.000937104	1.669302800 Hartree
45	RY*(5)C3	3660	0.000468326	1.099238149 Hartree
46	RY*(6)C3	3661	0.000122214	2.359271571 Hartree
47	RY*(7)C3	3662	0.000073635	2.247309800 Hartree
48	RY*(8)C3	3663	0.000039808	3.549080518 Hartree
49	RY*(9)C3	3664	0.000005694	2.648170817 Hartree
50	RY*(10)C3	3665	-0.000000000	1.596560550 Hartree
51	RY*(1)C4	3666	0.004872063	0.985296797 Hartree
52	RY*(2)C4	3667	0.003011388	1.044872896 Hartree
53	RY*(3)C4	3668	0.000834490	1.100008763 Hartree
54	RY*(4)C4	3669	0.000671584	1.081168056 Hartree
55	RY*(5)C4	3670	0.000514925	1.480246998 Hartree
56	RY*(6)C4	3671	0.000115397	2.067741999 Hartree
57	RY*(7)C4	3672	0.000065870	2.991722352 Hartree
58	RY*(8)C4	3673	0.000010944	2.382024585 Hartree
59	RY*(9)C4	3674	0.000014337	3.337479110 Hartree
60	RY*(10)C4	3675	0.000000000	1.836692815 Hartree
61	RY*(1)C5	3676	0.004097464	0.886919378 Hartree
62	RY*(2)C5	3677	0.003469702	1.021232622 Hartree
63	RY*(3)C5	3678	0.000886222	2.103935675 Hartree
64	RY*(4)C5	3679	0.000739863	0.777208841 Hartree
65	RY*(5)C5	3680	0.000330595	1.146185625 Hartree
66	RY*(6)C5	3681	0.000148793	2.415620595 Hartree
67	RY*(7)C5	3682	0.000060836	2.776180681 Hartree
68	RY*(8)C5	3683	0.000007921	3.269916228 Hartree
69	RY*(9)C5	3684	0.000017437	2.701621254 Hartree
70	RY*(10)C5	3685	0.000000000	1.736514859 Hartree
71	RY*(1)C6	3686	0.004097464	0.886919378 Hartree
72	RY*(2)C6	3687	0.003469702	1.021232622 Hartree
73	RY*(3)C6	3688	0.000886222	2.103935675 Hartree
74	RY*(4)C6	3689	0.000739863	0.777208841 Hartree
75	RY*(5)C6	3690	0.000330595	1.146185625 Hartree
76	RY*(6)C6	3691	0.000148793	2.415620595 Hartree
77	RY*(7)C6	3692	0.000060836	2.776180680 Hartree
78	RY*(8)C6	3693	0.000007921	3.269916228 Hartree
79	RY*(9)C6	3694	0.000017437	2.701621254 Hartree
80	RY*(10)C6	3695	0.000000000	1.736514859 Hartree
81	RY*(1)H7	3696	0.000924503	0.540704088 Hartree
82	RY*(1)H8	3697	0.001422452	0.588701229 Hartree
83	RY*(1)H9	3698	0.001422452	0.588701229 Hartree
84	RY*(1)H10	3699	0.000924503	0.540704088 Hartree
85	BD*(1)C1-C2		0.018594574	0.593113795 Hartree
86	BD*(2)C1-C2		0.347715514	0.034163339 Hartree
87	BD*(1)C1-C6		0.019191452	0.677114990 Hartree
88	BD*(1)C1-H10		0.026016347	0.428471252 Hartree
89	BD*(1)C2-C3		0.013863881	0.588905423 Hartree
90	BD*(1)C2-H9		0.022973768	0.453755864 Hartree
91	BD*(1)C3-C4		0.018594574	0.593113795 Hartree
92	BD*(2)C3-C4		0.347715514	0.034163339 Hartree
93	BD*(1)C3-H8		0.022973768	0.453755864 Hartree
94	BD*(1)C4-C5		0.019191452	0.677114990 Hartree
95	BD*(1)C4-H7		0.026016347	0.428471252 Hartree
96	BD*(1)C5-C6		0.021595202	0.874530046 Hartree
97	BD*(2)C5-C6		0.112106761	0.161171538 Hartree
98	BD*(3)C5-C6		0.281460915	0.141398854 Hartree

Quote