WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C6H8
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-233.404567533 Hartree
Dipole Moment	0.3972 Debye
Server	default (2765451)
CPU time	26.1 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.3586445	0.17874514041
b	4.9951391	0.16661990543
c	2.7158646	0.09059149180

Display Range		- / 106
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18867 Hartree
2	-	2	-10.18846 Hartree
3	-	2	-10.17991 Hartree
4	-	2	-10.17991 Hartree
5	-	2	-10.16951 Hartree
6	-	2	-10.16871 Hartree
7	-	2	-0.84267 Hartree
8	-	2	-0.74749 Hartree
9	-	2	-0.73098 Hartree
10	-	2	-0.60935 Hartree
11	-	2	-0.59106 Hartree
12	-	2	-0.50457 Hartree
13	-	2	-0.47198 Hartree
14	-	2	-0.43838 Hartree
15	-	2	-0.42345 Hartree
16	-	2	-0.39786 Hartree
17	-	2	-0.39317 Hartree
18	-	2	-0.36593 Hartree
19	-	2	-0.32263 Hartree
20	-	2	-0.31519 Hartree
21	-	2	-0.31456 Hartree
22	-	2	-0.19649 Hartree
23	-	0	-0.02442 Hartree
24	-	0	0.08697 Hartree
25	-	0	0.10402 Hartree
26	-	0	0.13489 Hartree
27	-	0	0.13533 Hartree
28	-	0	0.14783 Hartree
29	-	0	0.17068 Hartree
30	-	0	0.17083 Hartree
31	-	0	0.20073 Hartree
32	-	0	0.21312 Hartree
33	-	0	0.23830 Hartree
34	-	0	0.26334 Hartree
35	-	0	0.28377 Hartree
36	-	0	0.34425 Hartree
37	-	0	0.43676 Hartree
38	-	0	0.48346 Hartree
39	-	0	0.50876 Hartree
40	-	0	0.53125 Hartree
41	-	0	0.54718 Hartree
42	-	0	0.58716 Hartree
43	-	0	0.60082 Hartree
44	-	0	0.60832 Hartree
45	-	0	0.62040 Hartree
46	-	0	0.62386 Hartree
47	-	0	0.65501 Hartree
48	-	0	0.65810 Hartree
49	-	0	0.66945 Hartree
50	-	0	0.71640 Hartree
51	-	0	0.73650 Hartree
52	-	0	0.76370 Hartree
53	-	0	0.83301 Hartree
54	-	0	0.84018 Hartree
55	-	0	0.84670 Hartree
56	-	0	0.85808 Hartree
57	-	0	0.86584 Hartree
58	-	0	0.90190 Hartree
59	-	0	0.90493 Hartree
60	-	0	0.92982 Hartree
61	-	0	0.93469 Hartree
62	-	0	1.00492 Hartree
63	-	0	1.05602 Hartree
64	-	0	1.07778 Hartree
65	-	0	1.12716 Hartree
66	-	0	1.20385 Hartree
67	-	0	1.23386 Hartree
68	-	0	1.35090 Hartree
69	-	0	1.36658 Hartree
70	-	0	1.39234 Hartree
71	-	0	1.53101 Hartree
72	-	0	1.53227 Hartree
73	-	0	1.55367 Hartree
74	-	0	1.63532 Hartree
75	-	0	1.72798 Hartree
76	-	0	1.75044 Hartree
77	-	0	1.82340 Hartree
78	-	0	1.86897 Hartree
79	-	0	1.88461 Hartree
80	-	0	1.95437 Hartree
81	-	0	1.96768 Hartree
82	-	0	2.01193 Hartree
83	-	0	2.04834 Hartree
84	-	0	2.10889 Hartree
85	-	0	2.17952 Hartree
86	-	0	2.20175 Hartree
87	-	0	2.23847 Hartree
88	-	0	2.29526 Hartree
89	-	0	2.33375 Hartree
90	-	0	2.37953 Hartree
91	-	0	2.39362 Hartree
92	-	0	2.50002 Hartree
93	-	0	2.56171 Hartree
94	-	0	2.63418 Hartree
95	-	0	2.64895 Hartree
96	-	0	2.69053 Hartree
97	-	0	2.70314 Hartree
98	-	0	2.75369 Hartree
99	-	0	3.00012 Hartree
100	-	0	3.28057 Hartree
101	-	0	4.12761 Hartree
102	-	0	4.15207 Hartree
103	-	0	4.17953 Hartree
104	-	0	4.37078 Hartree
105	-	0	4.39732 Hartree
106	-	0	4.62815 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.49367
2	C	-0.17680
3	C	-0.27639
4	C	-0.27639
5	C	-0.17680
6	C	-0.49367
7	H	0.24195
8	H	0.24725
9	H	0.22486
10	H	0.23281
11	H	0.23281
12	H	0.22486
13	H	0.24725
14	H	0.24195

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999291558	-10.052838027 Hartree
2	C1 Val(2S)	1.041466910	-0.236847771 Hartree
3	C1 Ryd(3S)	0.000595759	1.384010707 Hartree
4	C1 Ryd(4S)	0.000019106	4.290549531 Hartree
5	C1 Val(2p)	1.190884394	-0.080037762 Hartree
6	C1 Ryd(3p)	0.001535693	0.737333124 Hartree
7	C1 Val(2p)	1.110827099	-0.074153165 Hartree
8	C1 Ryd(3p)	0.003399959	0.729563378 Hartree
9	C1 Val(2p)	1.139756127	-0.075254216 Hartree
10	C1 Ryd(3p)	0.002261109	0.636240829 Hartree
11	C1 Ryd(3d)	0.000649693	2.150710426 Hartree
12	C1 Ryd(3d)	0.000457112	1.945418427 Hartree
13	C1 Ryd(3d)	0.000988857	2.203039736 Hartree
14	C1 Ryd(3d)	0.000817564	2.053398977 Hartree
15	C1 Ryd(3d)	0.000722019	2.190604471 Hartree
16	C2 Cor(1S)	1.999075414	-10.036159254 Hartree
17	C2 Val(2S)	0.966661151	-0.167064585 Hartree
18	C2 Ryd(3S)	0.000826399	1.067831341 Hartree
19	C2 Ryd(4S)	0.000048411	4.150564561 Hartree
20	C2 Val(2p)	1.004817889	-0.085576235 Hartree
21	C2 Ryd(3p)	0.002807569	0.672762627 Hartree
22	C2 Val(2p)	1.158666111	-0.043510186 Hartree
23	C2 Ryd(3p)	0.003900740	0.994826980 Hartree
24	C2 Val(2p)	1.032899679	-0.014479450 Hartree
25	C2 Ryd(3p)	0.004161771	0.702667562 Hartree
26	C2 Ryd(3d)	0.000445205	1.947897170 Hartree
27	C2 Ryd(3d)	0.000627674	2.025893920 Hartree
28	C2 Ryd(3d)	0.000655996	2.346643210 Hartree
29	C2 Ryd(3d)	0.000543241	2.062668233 Hartree
30	C2 Ryd(3d)	0.000665553	2.406157406 Hartree
31	C3 Cor(1S)	1.998881913	-10.005927508 Hartree
32	C3 Val(2S)	0.934780712	-0.124591870 Hartree
33	C3 Ryd(3S)	0.000921944	1.258867495 Hartree
34	C3 Ryd(4S)	0.000044152	3.925894981 Hartree
35	C3 Val(2p)	1.030734328	-0.079460033 Hartree
36	C3 Ryd(3p)	0.001248544	0.644137787 Hartree
37	C3 Val(2p)	1.105880979	-0.024901933 Hartree
38	C3 Ryd(3p)	0.005017898	0.795598509 Hartree
39	C3 Val(2p)	1.190068658	-0.045520910 Hartree
40	C3 Ryd(3p)	0.005845876	1.031170149 Hartree
41	C3 Ryd(3d)	0.000547304	2.098036047 Hartree
42	C3 Ryd(3d)	0.000487110	1.932275880 Hartree
43	C3 Ryd(3d)	0.000705769	2.403947883 Hartree
44	C3 Ryd(3d)	0.000506725	2.290800159 Hartree
45	C3 Ryd(3d)	0.000722537	2.343648331 Hartree
46	C4 Cor(1S)	1.998881913	-10.005927508 Hartree
47	C4 Val(2S)	0.934780712	-0.124591870 Hartree
48	C4 Ryd(3S)	0.000921944	1.258867495 Hartree
49	C4 Ryd(4S)	0.000044152	3.925894981 Hartree
50	C4 Val(2p)	1.030734328	-0.079460033 Hartree
51	C4 Ryd(3p)	0.001248544	0.644137787 Hartree
52	C4 Val(2p)	1.105880979	-0.024901933 Hartree
53	C4 Ryd(3p)	0.005017898	0.795598509 Hartree
54	C4 Val(2p)	1.190068658	-0.045520910 Hartree
55	C4 Ryd(3p)	0.005845876	1.031170149 Hartree
56	C4 Ryd(3d)	0.000547304	2.098036047 Hartree
57	C4 Ryd(3d)	0.000487110	1.932275880 Hartree
58	C4 Ryd(3d)	0.000705769	2.403947883 Hartree
59	C4 Ryd(3d)	0.000506725	2.290800159 Hartree
60	C4 Ryd(3d)	0.000722537	2.343648331 Hartree
61	C5 Cor(1S)	1.999075414	-10.036159254 Hartree
62	C5 Val(2S)	0.966661151	-0.167064585 Hartree
63	C5 Ryd(3S)	0.000826399	1.067831341 Hartree
64	C5 Ryd(4S)	0.000048411	4.150564561 Hartree
65	C5 Val(2p)	1.004817889	-0.085576235 Hartree
66	C5 Ryd(3p)	0.002807569	0.672762627 Hartree
67	C5 Val(2p)	1.158666111	-0.043510186 Hartree
68	C5 Ryd(3p)	0.003900740	0.994826980 Hartree
69	C5 Val(2p)	1.032899679	-0.014479450 Hartree
70	C5 Ryd(3p)	0.004161771	0.702667562 Hartree
71	C5 Ryd(3d)	0.000445205	1.947897170 Hartree
72	C5 Ryd(3d)	0.000627674	2.025893920 Hartree
73	C5 Ryd(3d)	0.000655996	2.346643210 Hartree
74	C5 Ryd(3d)	0.000543241	2.062668233 Hartree
75	C5 Ryd(3d)	0.000665553	2.406157406 Hartree
76	C6 Cor(1S)	1.999291558	-10.052838027 Hartree
77	C6 Val(2S)	1.041466910	-0.236847771 Hartree
78	C6 Ryd(3S)	0.000595759	1.384010707 Hartree
79	C6 Ryd(4S)	0.000019106	4.290549531 Hartree
80	C6 Val(2p)	1.190884394	-0.080037762 Hartree
81	C6 Ryd(3p)	0.001535693	0.737333124 Hartree
82	C6 Val(2p)	1.110827099	-0.074153165 Hartree
83	C6 Ryd(3p)	0.003399959	0.729563378 Hartree
84	C6 Val(2p)	1.139756127	-0.075254216 Hartree
85	C6 Ryd(3p)	0.002261109	0.636240829 Hartree
86	C6 Ryd(3d)	0.000649693	2.150710426 Hartree
87	C6 Ryd(3d)	0.000457112	1.945418427 Hartree
88	C6 Ryd(3d)	0.000988857	2.203039736 Hartree
89	C6 Ryd(3d)	0.000817564	2.053398977 Hartree
90	C6 Ryd(3d)	0.000722019	2.190604471 Hartree
91	H7 Val(1S)	0.755943052	0.077394438 Hartree
92	H7 Ryd(2S)	0.002106456	0.667372955 Hartree
93	H8 Val(1S)	0.751628720	0.080243136 Hartree
94	H8 Ryd(2S)	0.001121771	0.654361811 Hartree
95	H9 Val(1S)	0.774211649	0.088291999 Hartree
96	H9 Ryd(2S)	0.000930756	0.601986353 Hartree
97	H10 Val(1S)	0.766048440	0.088385393 Hartree
98	H10 Ryd(2S)	0.001138944	0.591894759 Hartree
99	H11 Val(1S)	0.766048440	0.088385393 Hartree
100	H11 Ryd(2S)	0.001138944	0.591894759 Hartree
101	H12 Val(1S)	0.774211649	0.088291999 Hartree
102	H12 Ryd(2S)	0.000930756	0.601986353 Hartree
103	H13 Val(1S)	0.751628720	0.080243136 Hartree
104	H13 Ryd(2S)	0.001121771	0.654361811 Hartree
105	H14 Val(1S)	0.755943052	0.077394438 Hartree
106	H14 Ryd(2S)	0.002106456	0.667372955 Hartree

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.99%)p2.70(72.97%)d0.00(0.05%)	1.019104527	-0.090423261 Hartree
2	BD(1)C2(C1) 2s(32.74%)p2.05(67.22%)d0.00(0.04%)	0.980318388	-0.074861326 Hartree
3	BD(1)C1(C6) 1s(27.40%)p2.65(72.55%)d0.00(0.04%)	0.998214270	-0.095959082 Hartree
4	BD(1)C6(C1) 6s(27.40%)p2.65(72.55%)d0.00(0.04%)	0.998214270	-0.095959082 Hartree
5	BD(1)C1(H13) 1s(23.14%)p3.32(76.80%)d0.00(0.06%)	1.237784866	-0.131856472 Hartree
6	BD(1)H13(C1) 13s(100.00%)	0.751627072	0.081082929 Hartree
7	BD(1)C1(H14) 1s(22.47%)p3.45(77.46%)d0.00(0.07%)	1.232094882	-0.130884868 Hartree
8	BD(1)H14(C1) 14s(100.00%)	0.755927364	0.079976751 Hartree
9	BD(1)C2(C3) 2s(38.37%)p1.61(61.59%)d0.00(0.04%)	0.980347279	-0.003409184 Hartree
10	BD(1)C3(C2) 3s(36.46%)p1.74(63.51%)d0.00(0.03%)	1.017390754	-0.026322567 Hartree
11	BD(2)C2(C3) 2s(0.01%)p99.99(99.92%)d6.07(0.07%)	0.986369301	-0.091241642 Hartree
12	BD(2)C3(C2) 3s(0.06%)p99.99(99.89%)d0.84(0.05%)	1.023279190	-0.085791758 Hartree
13	BD(1)C2(H12) 2s(28.83%)p2.47(71.11%)d0.00(0.06%)	1.221311717	-0.122809954 Hartree
14	BD(1)H12(C2) 12s(100.00%)	0.774209255	0.089245052 Hartree
15	BD(1)C3(C4) 3s(36.16%)p1.76(63.79%)d0.00(0.05%)	0.998645845	-0.016399436 Hartree
16	BD(1)C4(C3) 4s(36.16%)p1.76(63.79%)d0.00(0.05%)	0.998645845	-0.016399436 Hartree
17	BD(1)C3(H11) 3s(27.32%)p2.66(72.63%)d0.00(0.05%)	1.227666034	-0.125295448 Hartree
18	BD(1)H11(C3) 11s(100.00%)	0.766045560	0.089404101 Hartree
19	BD(1)C4(C5) 4s(36.46%)p1.74(63.51%)d0.00(0.03%)	1.017390754	-0.026322567 Hartree
20	BD(1)C5(C4) 5s(38.37%)p1.61(61.59%)d0.00(0.04%)	0.980347279	-0.003409184 Hartree
21	BD(2)C4(C5) 4s(0.06%)p99.99(99.89%)d0.84(0.05%)	1.023279190	-0.085791758 Hartree
22	BD(2)C5(C4) 5s(0.01%)p99.99(99.92%)d6.07(0.07%)	0.986369301	-0.091241642 Hartree
23	BD(1)C4(H10) 4s(27.32%)p2.66(72.63%)d0.00(0.05%)	1.227666034	-0.125295448 Hartree
24	BD(1)H10(C4) 10s(100.00%)	0.766045560	0.089404101 Hartree
25	BD(1)C5(C6) 5s(32.74%)p2.05(67.22%)d0.00(0.04%)	0.980318388	-0.074861326 Hartree
26	BD(1)C6(C5) 6s(26.99%)p2.70(72.97%)d0.00(0.05%)	1.019104527	-0.090423261 Hartree
27	BD(1)C5(H9) 5s(28.83%)p2.47(71.11%)d0.00(0.06%)	1.221311717	-0.122809954 Hartree
28	BD(1)H9(C5) 9s(100.00%)	0.774209255	0.089245052 Hartree
29	BD(1)C6(H7) 6s(22.47%)p3.45(77.46%)d0.00(0.07%)	1.232094882	-0.130884868 Hartree
30	BD(1)H7(C6) 7s(100.00%)	0.755927364	0.079976751 Hartree
31	BD(1)C6(H8) 6s(23.14%)p3.32(76.80%)d0.00(0.06%)	1.237784866	-0.131856472 Hartree
32	BD(1)H8(C6) 8s(100.00%)	0.751627072	0.081082929 Hartree
33	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999292320	-10.052750069 Hartree
34	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999080374	-10.036436620 Hartree
35	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998888029	-10.006471893 Hartree
36	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998888029	-10.006471893 Hartree
37	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999080374	-10.036436620 Hartree
38	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999292320	-10.052750069 Hartree
39	RY*(1)C1 s(0.78%)p99.99(91.32%)d10.19(7.90%)	0.003548515	0.967368996 Hartree
40	RY*(2)C1 s(4.59%)p16.30(74.84%)d4.48(20.57%)	0.001411572	1.034895570 Hartree
41	RY*(3)C1 s(1.37%)p65.02(89.39%)d6.72(9.23%)	0.001409912	0.760947928 Hartree
42	RY*(4)C1 s(2.64%)p1.45(3.82%)d35.40(93.54%)	0.000410758	1.840753983 Hartree
43	RY*(5)C1 s(64.11%)p0.07(4.77%)d0.49(31.12%)	0.000241311	1.640124916 Hartree
44	RY*(6)C1 s(8.17%)p0.85(6.96%)d10.39(84.87%)	0.000089513	2.076753835 Hartree
45	RY*(7)C1 s(23.84%)p0.59(14.13%)d2.60(62.04%)	0.000043352	2.115697554 Hartree
46	RY*(8)C1 s(12.19%)p0.82(10.00%)d6.38(77.81%)	0.000016331	2.083795161 Hartree
47	RY*(9)C1 s(81.74%)p0.05(3.74%)d0.18(14.52%)	0.000007014	3.741375541 Hartree
48	RY*(10)C1 s(0.58%)p2.13(1.23%)d99.99(98.19%)	0.000003815	2.041898930 Hartree
49	RY*(1)C2 s(0.30%)p99.99(90.93%)d29.23(8.77%)	0.004181160	1.223929286 Hartree
50	RY*(2)C2 s(4.87%)p18.10(88.16%)d1.43(6.98%)	0.002355803	0.742669656 Hartree
51	RY*(3)C2 s(3.07%)p29.41(90.16%)d2.21(6.77%)	0.002118731	0.759979689 Hartree
52	RY*(4)C2 s(81.24%)p0.06(5.07%)d0.17(13.69%)	0.000367499	1.192137428 Hartree
53	RY*(5)C2 s(6.34%)p0.71(4.53%)d14.06(89.13%)	0.000168320	2.016956713 Hartree
54	RY*(6)C2 s(3.77%)p1.18(4.44%)d24.35(91.79%)	0.000134696	2.132663389 Hartree
55	RY*(7)C2 s(93.29%)p0.01(0.91%)d0.06(5.79%)	0.000016585	4.054910787 Hartree
56	RY*(8)C2 s(0.37%)p9.17(3.40%)d99.99(96.23%)	0.000018747	2.108855312 Hartree
57	RY*(9)C2 s(3.96%)p2.02(7.98%)d22.24(88.06%)	0.000013197	2.229913680 Hartree
58	RY*(10)C2 s(2.84%)p1.61(4.58%)d32.57(92.58%)	0.000001007	1.897866086 Hartree
59	RY*(1)C3 s(0.04%)p99.99(92.41%)d99.99(7.55%)	0.005278660	1.273808083 Hartree
60	RY*(2)C3 s(0.10%)p99.99(98.39%)d14.44(1.51%)	0.003231840	0.718644057 Hartree
61	RY*(3)C3 s(1.12%)p49.35(55.20%)d39.06(43.68%)	0.001415186	1.225968607 Hartree
62	RY*(4)C3 s(96.86%)p0.01(1.01%)d0.02(2.13%)	0.000314626	1.161690721 Hartree
63	RY*(5)C3 s(0.54%)p2.65(1.43%)d99.99(98.03%)	0.000137901	2.423542474 Hartree
64	RY*(6)C3 s(15.05%)p2.13(31.99%)d3.52(52.96%)	0.000068590	1.932716093 Hartree
65	RY*(7)C3 s(50.81%)p0.11(5.38%)d0.86(43.81%)	0.000050695	3.149945696 Hartree
66	RY*(8)C3 s(29.34%)p0.09(2.66%)d2.32(68.00%)	0.000009764	2.661280813 Hartree
67	RY*(9)C3 s(2.06%)p3.85(7.92%)d43.68(90.02%)	0.000014680	2.186987464 Hartree
68	RY*(10)C3 s(4.06%)p0.93(3.79%)d22.70(92.15%)	0.000002655	1.969672059 Hartree
69	RY*(1)C4 s(0.04%)p99.99(92.41%)d99.99(7.55%)	0.005278660	1.273808083 Hartree
70	RY*(2)C4 s(0.10%)p99.99(98.39%)d14.44(1.51%)	0.003231840	0.718644057 Hartree
71	RY*(3)C4 s(1.12%)p49.35(55.20%)d39.06(43.68%)	0.001415186	1.225968607 Hartree
72	RY*(4)C4 s(96.86%)p0.01(1.01%)d0.02(2.13%)	0.000314626	1.161690721 Hartree
73	RY*(5)C4 s(0.54%)p2.65(1.43%)d99.99(98.03%)	0.000137901	2.423542474 Hartree
74	RY*(6)C4 s(15.05%)p2.13(31.99%)d3.52(52.96%)	0.000068590	1.932716091 Hartree
75	RY*(7)C4 s(50.81%)p0.11(5.38%)d0.86(43.81%)	0.000050695	3.149945698 Hartree
76	RY*(8)C4 s(29.34%)p0.09(2.66%)d2.32(68.00%)	0.000009764	2.661280812 Hartree
77	RY*(9)C4 s(2.06%)p3.85(7.92%)d43.68(90.02%)	0.000014680	2.186987464 Hartree
78	RY*(10)C4 s(4.06%)p0.93(3.79%)d22.70(92.15%)	0.000002655	1.969672059 Hartree
79	RY*(1)C5 s(0.30%)p99.99(90.93%)d29.23(8.77%)	0.004181160	1.223929286 Hartree
80	RY*(2)C5 s(4.87%)p18.10(88.16%)d1.43(6.98%)	0.002355803	0.742669656 Hartree
81	RY*(3)C5 s(3.07%)p29.41(90.16%)d2.21(6.77%)	0.002118731	0.759979689 Hartree
82	RY*(4)C5 s(81.24%)p0.06(5.07%)d0.17(13.69%)	0.000367499	1.192137428 Hartree
83	RY*(5)C5 s(6.34%)p0.71(4.53%)d14.06(89.13%)	0.000168320	2.016956713 Hartree
84	RY*(6)C5 s(3.77%)p1.18(4.44%)d24.35(91.79%)	0.000134696	2.132663389 Hartree
85	RY*(7)C5 s(93.29%)p0.01(0.91%)d0.06(5.79%)	0.000016585	4.054910787 Hartree
86	RY*(8)C5 s(0.37%)p9.17(3.40%)d99.99(96.23%)	0.000018747	2.108855312 Hartree
87	RY*(9)C5 s(3.96%)p2.02(7.98%)d22.24(88.06%)	0.000013197	2.229913680 Hartree
88	RY*(10)C5 s(2.84%)p1.61(4.58%)d32.57(92.58%)	0.000001007	1.897866086 Hartree
89	RY*(1)C6 s(0.78%)p99.99(91.32%)d10.19(7.90%)	0.003548515	0.967368996 Hartree
90	RY*(2)C6 s(4.59%)p16.30(74.84%)d4.48(20.57%)	0.001411572	1.034895570 Hartree
91	RY*(3)C6 s(1.37%)p65.02(89.39%)d6.72(9.23%)	0.001409912	0.760947928 Hartree
92	RY*(4)C6 s(2.64%)p1.45(3.82%)d35.40(93.54%)	0.000410758	1.840753983 Hartree
93	RY*(5)C6 s(64.11%)p0.07(4.77%)d0.49(31.12%)	0.000241311	1.640124916 Hartree
94	RY*(6)C6 s(8.17%)p0.85(6.96%)d10.39(84.87%)	0.000089513	2.076753835 Hartree
95	RY*(7)C6 s(23.84%)p0.59(14.13%)d2.60(62.04%)	0.000043352	2.115697554 Hartree
96	RY*(8)C6 s(12.19%)p0.82(10.00%)d6.38(77.81%)	0.000016331	2.083795161 Hartree
97	RY*(9)C6 s(81.74%)p0.05(3.74%)d0.18(14.52%)	0.000007014	3.741375541 Hartree
98	RY*(10)C6 s(0.58%)p2.13(1.23%)d99.99(98.19%)	0.000003815	2.041898930 Hartree
99	RY*(1)H7 s(100.00%)	0.002122144	0.664790642 Hartree
100	RY*(1)H8 s(100.00%)	0.001123419	0.653522019 Hartree
101	RY*(1)H9 s(100.00%)	0.000933151	0.601033300 Hartree
102	RY*(1)H10 s(100.00%)	0.001141824	0.590876051 Hartree
103	RY*(1)H11 s(100.00%)	0.001141824	0.590876051 Hartree
104	RY*(1)H12 s(100.00%)	0.000933151	0.601033300 Hartree
105	RY*(1)H13 s(100.00%)	0.001123419	0.653522019 Hartree
106	RY*(1)H14 s(100.00%)	0.002122144	0.664790642 Hartree

Display Range		- / 106
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.982725152	-0.605670167 Hartree
2	BD(1)C1-C6	3, 4	1.984352150	-0.587199566 Hartree
3	BD(1)C1-H13	5, 6	1.978321923	-0.480674734 Hartree
4	BD(1)C1-H14	7, 8	1.967428030	-0.477221145 Hartree
5	BD(1)C2-C3	9, 10	1.980318283	-0.708953254 Hartree
6	BD(2)C2-C3	11, 12	1.888948220	-0.249148766 Hartree
7	BD(1)C2-H12	13, 14	1.982855482	-0.496887962 Hartree
8	BD(1)C3-C4	15, 16	1.975851651	-0.714468839 Hartree
9	BD(1)C3-H11	17, 18	1.975730212	-0.491344590 Hartree
10	BD(1)C4-C5	19, 20	1.980318282	-0.708953254 Hartree
11	BD(2)C4-C5	21, 22	1.888948220	-0.249148766 Hartree
12	BD(1)C4-H10	23, 24	1.975730212	-0.491344590 Hartree
13	BD(1)C5-C6	25, 26	1.982725151	-0.605670167 Hartree
14	BD(1)C5-H9	27, 28	1.982855482	-0.496887962 Hartree
15	BD(1)C6-H7	29, 30	1.967428030	-0.477221145 Hartree
16	BD(1)C6-H8	31, 32	1.978321923	-0.480674734 Hartree
17	CR(1)C1	33	1.999292320	-10.052750069 Hartree
18	CR(1)C2	34	1.999080374	-10.036436620 Hartree
19	CR(1)C3	35	1.998888029	-10.006471893 Hartree
20	CR(1)C4	36	1.998888029	-10.006471893 Hartree
21	CR(1)C5	37	1.999080374	-10.036436620 Hartree
22	CR(1)C6	38	1.999292320	-10.052750069 Hartree
23	RY*(1)C1	39	0.003548515	0.967368996 Hartree
24	RY*(2)C1	40	0.001411572	1.034895570 Hartree
25	RY*(3)C1	41	0.001409912	0.760947928 Hartree
26	RY*(4)C1	42	0.000410758	1.840753983 Hartree
27	RY*(5)C1	43	0.000241311	1.640124916 Hartree
28	RY*(6)C1	44	0.000089513	2.076753835 Hartree
29	RY*(7)C1	45	0.000043352	2.115697554 Hartree
30	RY*(8)C1	46	0.000016331	2.083795161 Hartree
31	RY*(9)C1	47	0.000007014	3.741375541 Hartree
32	RY*(10)C1	48	0.000003815	2.041898930 Hartree
33	RY*(1)C2	49	0.004181160	1.223929286 Hartree
34	RY*(2)C2	50	0.002355803	0.742669656 Hartree
35	RY*(3)C2	51	0.002118731	0.759979689 Hartree
36	RY*(4)C2	52	0.000367499	1.192137428 Hartree
37	RY*(5)C2	53	0.000168320	2.016956713 Hartree
38	RY*(6)C2	54	0.000134696	2.132663389 Hartree
39	RY*(7)C2	55	0.000016585	4.054910787 Hartree
40	RY*(8)C2	56	0.000018747	2.108855312 Hartree
41	RY*(9)C2	57	0.000013197	2.229913680 Hartree
42	RY*(10)C2	58	0.000001007	1.897866086 Hartree
43	RY*(1)C3	59	0.005278660	1.273808083 Hartree
44	RY*(2)C3	60	0.003231840	0.718644057 Hartree
45	RY*(3)C3	61	0.001415186	1.225968607 Hartree
46	RY*(4)C3	62	0.000314626	1.161690721 Hartree
47	RY*(5)C3	63	0.000137901	2.423542474 Hartree
48	RY*(6)C3	64	0.000068590	1.932716093 Hartree
49	RY*(7)C3	65	0.000050695	3.149945696 Hartree
50	RY*(8)C3	66	0.000009764	2.661280813 Hartree
51	RY*(9)C3	67	0.000014680	2.186987464 Hartree
52	RY*(10)C3	68	0.000002655	1.969672059 Hartree
53	RY*(1)C4	69	0.005278660	1.273808083 Hartree
54	RY*(2)C4	70	0.003231840	0.718644057 Hartree
55	RY*(3)C4	71	0.001415186	1.225968607 Hartree
56	RY*(4)C4	72	0.000314626	1.161690721 Hartree
57	RY*(5)C4	73	0.000137901	2.423542474 Hartree
58	RY*(6)C4	74	0.000068590	1.932716091 Hartree
59	RY*(7)C4	75	0.000050695	3.149945698 Hartree
60	RY*(8)C4	76	0.000009764	2.661280812 Hartree
61	RY*(9)C4	77	0.000014680	2.186987464 Hartree
62	RY*(10)C4	78	0.000002655	1.969672059 Hartree
63	RY*(1)C5	79	0.004181160	1.223929286 Hartree
64	RY*(2)C5	80	0.002355803	0.742669656 Hartree
65	RY*(3)C5	81	0.002118731	0.759979689 Hartree
66	RY*(4)C5	82	0.000367499	1.192137428 Hartree
67	RY*(5)C5	83	0.000168320	2.016956713 Hartree
68	RY*(6)C5	84	0.000134696	2.132663389 Hartree
69	RY*(7)C5	85	0.000016585	4.054910787 Hartree
70	RY*(8)C5	86	0.000018747	2.108855312 Hartree
71	RY*(9)C5	87	0.000013197	2.229913680 Hartree
72	RY*(10)C5	88	0.000001007	1.897866086 Hartree
73	RY*(1)C6	89	0.003548515	0.967368996 Hartree
74	RY*(2)C6	90	0.001411572	1.034895570 Hartree
75	RY*(3)C6	91	0.001409912	0.760947928 Hartree
76	RY*(4)C6	92	0.000410758	1.840753983 Hartree
77	RY*(5)C6	93	0.000241311	1.640124916 Hartree
78	RY*(6)C6	94	0.000089513	2.076753835 Hartree
79	RY*(7)C6	95	0.000043352	2.115697554 Hartree
80	RY*(8)C6	96	0.000016331	2.083795161 Hartree
81	RY*(9)C6	97	0.000007014	3.741375541 Hartree
82	RY*(10)C6	98	0.000003815	2.041898930 Hartree
83	RY*(1)H7	99	0.002122144	0.664790642 Hartree
84	RY*(1)H8	100	0.001123419	0.653522019 Hartree
85	RY*(1)H9	101	0.000933151	0.601033300 Hartree
86	RY*(1)H10	102	0.001141824	0.590876051 Hartree
87	RY*(1)H11	103	0.001141824	0.590876051 Hartree
88	RY*(1)H12	104	0.000933151	0.601033300 Hartree
89	RY*(1)H13	105	0.001123419	0.653522019 Hartree
90	RY*(1)H14	106	0.002122144	0.664790642 Hartree
91	BD*(1)C1-C2		0.016697763	0.440385580 Hartree
92	BD*(1)C1-C6		0.012076389	0.395281403 Hartree
93	BD*(1)C1-H13		0.011090015	0.429901191 Hartree
94	BD*(1)C1-H14		0.020594216	0.426313028 Hartree
95	BD*(1)C2-C3		0.017419750	0.679221504 Hartree
96	BD*(2)C2-C3		0.120700271	0.072115365 Hartree
97	BD*(1)C2-H12		0.012665490	0.463323060 Hartree
98	BD*(1)C3-C4		0.021440038	0.681669967 Hartree
99	BD*(1)C3-H11		0.017981381	0.455453244 Hartree
100	BD*(1)C4-C5		0.017419750	0.679221504 Hartree
101	BD*(2)C4-C5		0.120700271	0.072115365 Hartree
102	BD*(1)C4-H10		0.017981381	0.455453244 Hartree
103	BD*(1)C5-C6		0.016697763	0.440385580 Hartree
104	BD*(1)C5-H9		0.012665490	0.463323060 Hartree
105	BD*(1)C6-H7		0.020594216	0.426313028 Hartree
106	BD*(1)C6-H8		0.011090015	0.429901191 Hartree

ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905