WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H10
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-234.60605415 Hartree
Dipole Moment	0.0191 Debye
Server	batch (116427)
CPU time	15.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	14.0641201	0.46912854959
b	1.2539644	0.04182775005
c	1.1894456	0.03967563454

Atom	Symbol	Charge
1	C	-0.433929
2	C	-0.389829
3	C	0.040433
4	C	0.040433
5	C	-0.389829
6	C	-0.433929
7	H	0.143839
8	H	0.155984
9	H	0.155855
10	H	0.163864
11	H	0.163783
12	H	0.163783
13	H	0.163864
14	H	0.143839
15	H	0.155983
16	H	0.155855

Display Range		- / 110
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.20258 Hartree
2	-	2	-10.20258 Hartree
3	-	2	-10.17864 Hartree
4	-	2	-10.17864 Hartree
5	-	2	-10.16680 Hartree
6	-	2	-10.16449 Hartree
7	-	2	-0.79343 Hartree
8	-	2	-0.77541 Hartree
9	-	2	-0.70184 Hartree
10	-	2	-0.64266 Hartree
11	-	2	-0.61401 Hartree
12	-	2	-0.48381 Hartree
13	-	2	-0.45284 Hartree
14	-	2	-0.45100 Hartree
15	-	2	-0.44655 Hartree
16	-	2	-0.39743 Hartree
17	-	2	-0.38196 Hartree
18	-	2	-0.36914 Hartree
19	-	2	-0.36185 Hartree
20	-	2	-0.36002 Hartree
21	-	2	-0.35405 Hartree
22	-	2	-0.24038 Hartree
23	-	2	-0.23859 Hartree
24	-	0	0.05870 Hartree
25	-	0	0.06914 Hartree
26	-	0	0.10878 Hartree
27	-	0	0.12242 Hartree
28	-	0	0.15344 Hartree
29	-	0	0.15437 Hartree
30	-	0	0.15583 Hartree
31	-	0	0.16277 Hartree
32	-	0	0.17262 Hartree
33	-	0	0.17878 Hartree
34	-	0	0.19527 Hartree
35	-	0	0.21482 Hartree
36	-	0	0.22716 Hartree
37	-	0	0.24518 Hartree
38	-	0	0.25864 Hartree
39	-	0	0.29267 Hartree
40	-	0	0.42720 Hartree
41	-	0	0.45956 Hartree
42	-	0	0.52272 Hartree
43	-	0	0.53117 Hartree
44	-	0	0.55299 Hartree
45	-	0	0.55666 Hartree
46	-	0	0.55950 Hartree
47	-	0	0.58707 Hartree
48	-	0	0.60244 Hartree
49	-	0	0.63764 Hartree
50	-	0	0.67383 Hartree
51	-	0	0.70024 Hartree
52	-	0	0.75108 Hartree
53	-	0	0.77848 Hartree
54	-	0	0.78254 Hartree
55	-	0	0.82131 Hartree
56	-	0	0.83054 Hartree
57	-	0	0.86101 Hartree
58	-	0	0.88269 Hartree
59	-	0	0.88571 Hartree
60	-	0	0.88996 Hartree
61	-	0	0.89701 Hartree
62	-	0	0.90603 Hartree
63	-	0	0.92003 Hartree
64	-	0	0.94720 Hartree
65	-	0	0.96993 Hartree
66	-	0	0.98698 Hartree
67	-	0	1.01579 Hartree
68	-	0	1.02463 Hartree
69	-	0	1.11747 Hartree
70	-	0	1.25098 Hartree
71	-	0	1.31654 Hartree
72	-	0	1.36609 Hartree
73	-	0	1.41336 Hartree
74	-	0	1.54518 Hartree
75	-	0	1.55734 Hartree
76	-	0	1.57150 Hartree
77	-	0	1.61093 Hartree
78	-	0	1.61168 Hartree
79	-	0	1.68895 Hartree
80	-	0	1.69029 Hartree
81	-	0	1.71246 Hartree
82	-	0	1.84665 Hartree
83	-	0	1.87601 Hartree
84	-	0	1.90363 Hartree
85	-	0	1.93549 Hartree
86	-	0	1.96217 Hartree
87	-	0	1.97779 Hartree
88	-	0	2.02414 Hartree
89	-	0	2.07205 Hartree
90	-	0	2.09130 Hartree
91	-	0	2.11642 Hartree
92	-	0	2.25026 Hartree
93	-	0	2.27995 Hartree
94	-	0	2.28956 Hartree
95	-	0	2.32297 Hartree
96	-	0	2.32327 Hartree
97	-	0	2.34188 Hartree
98	-	0	2.41853 Hartree
99	-	0	2.50407 Hartree
100	-	0	2.60231 Hartree
101	-	0	2.78364 Hartree
102	-	0	2.87203 Hartree
103	-	0	2.96537 Hartree
104	-	0	3.51030 Hartree
105	-	0	4.11455 Hartree
106	-	0	4.15169 Hartree
107	-	0	4.26806 Hartree
108	-	0	4.32890 Hartree
109	-	0	4.57508 Hartree
110	-	0	4.81385 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.66205
2	C	-0.51371
3	C	-0.03216
4	C	-0.03216
5	C	-0.51371
6	C	-0.66205
7	H	0.23033
8	H	0.23331
9	H	0.23312
10	H	0.25572
11	H	0.25545
12	H	0.25545
13	H	0.25572
14	H	0.23033
15	H	0.23331
16	H	0.23312

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997190	-10.178617918 Hartree
2	C1 Val(2s)	1.113271628	-0.185891613 Hartree
3	C1 Ryd(3s)	0.000253645	1.240892916 Hartree
4	C1 Ryd(4s)	0.000027568	4.239434669 Hartree
5	C1 Val(2p)	1.152729345	-0.066788678 Hartree
6	C1 Ryd(3p)	0.000908878	0.651875599 Hartree
7	C1 Val(2p)	1.145680482	-0.062044609 Hartree
8	C1 Ryd(3p)	0.000938313	0.597469745 Hartree
9	C1 Val(2p)	1.242957419	-0.077146022 Hartree
10	C1 Ryd(3p)	0.001109904	0.642458844 Hartree
11	C1 Ryd(3d)	0.000853153	2.142206238 Hartree
12	C1 Ryd(3d)	0.000136750	1.826411068 Hartree
13	C1 Ryd(3d)	0.001461031	2.159759817 Hartree
14	C1 Ryd(3d)	0.000725804	1.961988835 Hartree
15	C1 Ryd(3d)	0.001003573	2.093612608 Hartree
16	C2 Cor(1s)	1.999996797	-10.202558501 Hartree
17	C2 Val(2s)	1.045645770	-0.151835027 Hartree
18	C2 Ryd(3s)	0.000994834	1.476444898 Hartree
19	C2 Ryd(4s)	0.000020578	4.359245672 Hartree
20	C2 Val(2p)	1.048781901	-0.039303093 Hartree
21	C2 Ryd(3p)	0.000932231	0.571947847 Hartree
22	C2 Val(2p)	1.157417275	-0.070878135 Hartree
23	C2 Ryd(3p)	0.000386156	0.633300565 Hartree
24	C2 Val(2p)	1.253392620	-0.089237675 Hartree
25	C2 Ryd(3p)	0.001716702	0.813112570 Hartree
26	C2 Ryd(3d)	0.000767373	2.207634795 Hartree
27	C2 Ryd(3d)	0.000420522	1.884315066 Hartree
28	C2 Ryd(3d)	0.001528961	2.162936448 Hartree
29	C2 Ryd(3d)	0.000850368	2.095335511 Hartree
30	C2 Ryd(3d)	0.000861996	2.119997682 Hartree
31	C3 Cor(1s)	1.999997077	-10.165621276 Hartree
32	C3 Val(2s)	0.877579836	0.014818385 Hartree
33	C3 Ryd(3s)	0.001882362	1.620411183 Hartree
34	C3 Ryd(4s)	0.000103186	3.287914128 Hartree
35	C3 Val(2p)	1.119756978	0.087503063 Hartree
36	C3 Ryd(3p)	0.001775676	1.312640153 Hartree
37	C3 Val(2p)	1.014428911	-0.025387759 Hartree
38	C3 Ryd(3p)	0.002168487	0.854320936 Hartree
39	C3 Val(2p)	1.009847713	-0.049904290 Hartree
40	C3 Ryd(3p)	0.001672673	0.715901804 Hartree
41	C3 Ryd(3d)	0.000877036	2.431403648 Hartree
42	C3 Ryd(3d)	0.000813536	2.134568171 Hartree
43	C3 Ryd(3d)	0.000179828	1.819046695 Hartree
44	C3 Ryd(3d)	0.000827517	2.536223543 Hartree
45	C3 Ryd(3d)	0.000251263	2.135528043 Hartree
46	C4 Cor(1s)	1.999997077	-10.165621266 Hartree
47	C4 Val(2s)	0.877579776	0.014818462 Hartree
48	C4 Ryd(3s)	0.001882361	1.620411028 Hartree
49	C4 Ryd(4s)	0.000103186	3.287913534 Hartree
50	C4 Val(2p)	1.119757100	0.087503061 Hartree
51	C4 Ryd(3p)	0.001775676	1.312640075 Hartree
52	C4 Val(2p)	1.014429255	-0.025387788 Hartree
53	C4 Ryd(3p)	0.002168502	0.854321013 Hartree
54	C4 Val(2p)	1.009847424	-0.049904275 Hartree
55	C4 Ryd(3p)	0.001672662	0.715901510 Hartree
56	C4 Ryd(3d)	0.000877038	2.431403257 Hartree
57	C4 Ryd(3d)	0.000813534	2.134568427 Hartree
58	C4 Ryd(3d)	0.000179834	1.819045227 Hartree
59	C4 Ryd(3d)	0.000827514	2.536224319 Hartree
60	C4 Ryd(3d)	0.000251261	2.135529160 Hartree
61	C5 Cor(1s)	1.999996797	-10.202558466 Hartree
62	C5 Val(2s)	1.045645589	-0.151834913 Hartree
63	C5 Ryd(3s)	0.000994839	1.476445152 Hartree
64	C5 Ryd(4s)	0.000020578	4.359245317 Hartree
65	C5 Val(2p)	1.048781984	-0.039302983 Hartree
66	C5 Ryd(3p)	0.000932233	0.571947810 Hartree
67	C5 Val(2p)	1.157415452	-0.070877783 Hartree
68	C5 Ryd(3p)	0.000386129	0.633297666 Hartree
69	C5 Val(2p)	1.253394632	-0.089238097 Hartree
70	C5 Ryd(3p)	0.001716730	0.813115535 Hartree
71	C5 Ryd(3d)	0.000767382	2.207641826 Hartree
72	C5 Ryd(3d)	0.000420512	1.884308328 Hartree
73	C5 Ryd(3d)	0.001529047	2.162949633 Hartree
74	C5 Ryd(3d)	0.000850339	2.095328946 Hartree
75	C5 Ryd(3d)	0.000861942	2.119991426 Hartree
76	C6 Cor(1s)	1.999997190	-10.178617801 Hartree
77	C6 Val(2s)	1.113271308	-0.185891245 Hartree
78	C6 Ryd(3s)	0.000253644	1.240892861 Hartree
79	C6 Ryd(4s)	0.000027568	4.239435246 Hartree
80	C6 Val(2p)	1.152729290	-0.066788704 Hartree
81	C6 Ryd(3p)	0.000908880	0.651875442 Hartree
82	C6 Val(2p)	1.145678020	-0.062044056 Hartree
83	C6 Ryd(3p)	0.000938313	0.597468311 Hartree
84	C6 Val(2p)	1.242960091	-0.077146234 Hartree
85	C6 Ryd(3p)	0.001109907	0.642460053 Hartree
86	C6 Ryd(3d)	0.000853169	2.142213420 Hartree
87	C6 Ryd(3d)	0.000136737	1.826404111 Hartree
88	C6 Ryd(3d)	0.001461112	2.159776286 Hartree
89	C6 Ryd(3d)	0.000725768	1.961980015 Hartree
90	C6 Ryd(3d)	0.001003530	2.093605983 Hartree
91	H7 Val(1s)	0.768645127	0.101060120 Hartree
92	H7 Ryd(2s)	0.001028950	0.655279828 Hartree
93	H8 Val(1s)	0.765637752	0.107024482 Hartree
94	H8 Ryd(2s)	0.001049209	0.660053050 Hartree
95	H9 Val(1s)	0.765829191	0.106931893 Hartree
96	H9 Ryd(2s)	0.001048617	0.659910799 Hartree
97	H10 Val(1s)	0.742734166	0.102711115 Hartree
98	H10 Ryd(2s)	0.001543796	0.656534512 Hartree
99	H11 Val(1s)	0.743001173	0.102659387 Hartree
100	H11 Ryd(2s)	0.001551180	0.656643743 Hartree
101	H12 Val(1s)	0.743001195	0.102659479 Hartree
102	H12 Ryd(2s)	0.001551178	0.656643570 Hartree
103	H13 Val(1s)	0.742734127	0.102711424 Hartree
104	H13 Ryd(2s)	0.001543794	0.656534197 Hartree
105	H14 Val(1s)	0.768645116	0.101060411 Hartree
106	H14 Ryd(2s)	0.001028951	0.655279496 Hartree
107	H15 Val(1s)	0.765637713	0.107023679 Hartree
108	H15 Ryd(2s)	0.001049208	0.660053593 Hartree
109	H16 Val(1s)	0.765829183	0.106931699 Hartree
110	H16 Ryd(2s)	0.001048613	0.659910681 Hartree

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997190	-10.178617918 Hartree
2	CR(1)C2 s(100.00%)	1.999996797	-10.202558501 Hartree
3	CR(1)C3 s(100.00%)	1.999997077	-10.165621276 Hartree
4	CR(1)C4 s(100.00%)	1.999997077	-10.165621266 Hartree
5	CR(1)C5 s(100.00%)	1.999996797	-10.202558466 Hartree
6	CR(1)C6 s(100.00%)	1.999997190	-10.178617801 Hartree
7	BD(1)C1(C2) 1s(27.75%)p2.60(72.19%)d0.00(0.06%)	0.967438179	-0.057449525 Hartree
8	BD(1)C2(C1) 2s(27.36%)p2.65(72.60%)d0.00(0.04%)	1.024074074	-0.072707298 Hartree
9	BD(1)C1(H14) 1s(23.96%)p3.17(75.96%)d0.00(0.09%)	1.226241226	-0.104898548 Hartree
10	BD(1)H14(C1) 14s(100.00%)	0.768644472	0.101594397 Hartree
11	BD(1)C1(H15) 1s(24.14%)p3.14(75.77%)d0.00(0.09%)	1.232861127	-0.105919922 Hartree
12	BD(1)H15(C1) 15s(100.00%)	0.765636696	0.107699639 Hartree
13	BD(1)C1(H16) 1s(24.14%)p3.14(75.77%)d0.00(0.09%)	1.232669972	-0.105847488 Hartree
14	BD(1)H16(C1) 16s(100.00%)	0.765828159	0.107609968 Hartree
15	BD(1)C2(C3) 2s(27.00%)p2.70(72.93%)d0.00(0.07%)	0.996054925	-0.026550090 Hartree
16	BD(1)C3(C2) 3s(47.71%)p1.10(52.25%)d0.00(0.04%)	1.004878752	-0.046711870 Hartree
17	BD(1)C2(H12) 2s(22.85%)p3.37(77.07%)d0.00(0.08%)	1.244535984	-0.116732994 Hartree
18	BD(1)H12(C2) 12s(100.00%)	0.742992265	0.104701502 Hartree
19	BD(1)C2(H13) 2s(22.83%)p3.38(77.09%)d0.00(0.08%)	1.244518582	-0.116762360 Hartree
20	BD(1)H13(C2) 13s(100.00%)	0.742725309	0.104741471 Hartree
21	BD(1)C3(C4) 3s(52.17%)p0.92(47.76%)d0.00(0.07%)	1.003121187	0.181720544 Hartree
22	BD(1)C4(C3) 4s(52.17%)p0.92(47.76%)d0.00(0.07%)	1.003121289	0.181720441 Hartree
23	BD(2)C3(C4) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.010408573	-0.048335315 Hartree
24	BD(2)C4(C3) 4s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.010408541	-0.048335302 Hartree
25	BD(3)C3(C4) 3s(0.01%)p99.99(99.92%)d6.00(0.07%)	1.005806024	-0.047257980 Hartree
26	BD(3)C4(C3) 4s(0.01%)p99.99(99.92%)d6.00(0.07%)	1.005806104	-0.047257982 Hartree
27	BD(1)C4(C5) 4s(47.71%)p1.10(52.25%)d0.00(0.04%)	1.004878716	-0.046711727 Hartree
28	BD(1)C5(C4) 5s(27.00%)p2.70(72.93%)d0.00(0.07%)	0.996054981	-0.026549978 Hartree
29	BD(1)C5(C6) 5s(27.36%)p2.65(72.60%)d0.00(0.04%)	1.024074110	-0.072707153 Hartree
30	BD(1)C6(C5) 6s(27.75%)p2.60(72.19%)d0.00(0.06%)	0.967438147	-0.057449288 Hartree
31	BD(1)C5(H10) 5s(22.83%)p3.38(77.09%)d0.00(0.08%)	1.244518550	-0.116762430 Hartree
32	BD(1)H10(C5) 10s(100.00%)	0.742725349	0.104741165 Hartree
33	BD(1)C5(H11) 5s(22.85%)p3.37(77.07%)d0.00(0.08%)	1.244536019	-0.116733005 Hartree
34	BD(1)H11(C5) 11s(100.00%)	0.742992243	0.104701418 Hartree
35	BD(1)C6(H7) 6s(23.96%)p3.17(75.96%)d0.00(0.09%)	1.226241193	-0.104898645 Hartree
36	BD(1)H7(C6) 7s(100.00%)	0.768644482	0.101594106 Hartree
37	BD(1)C6(H8) 6s(24.14%)p3.14(75.77%)d0.00(0.09%)	1.232861063	-0.105919504 Hartree
38	BD(1)H8(C6) 8s(100.00%)	0.765636735	0.107700442 Hartree
39	BD(1)C6(H9) 6s(24.14%)p3.14(75.77%)d0.00(0.09%)	1.232669943	-0.105847335 Hartree
40	BD(1)H9(C6) 9s(100.00%)	0.765828167	0.107610163 Hartree
41	RY(1)C1 s(0.00%)p1.00(81.97%)d0.22(18.03%)	0.001289370	0.936514728 Hartree
42	RY(2)C1 s(0.22%)p99.99(86.07%)d61.53(13.70%)	0.001231880	0.920169856 Hartree
43	RY(3)C1 s(8.54%)p7.09(60.54%)d3.62(30.91%)	0.000168479	1.091764337 Hartree
44	RY(4)C1 s(83.99%)p0.11(9.57%)d0.08(6.44%)	0.000128949	1.752952658 Hartree
45	RY(5)C1 s(0.01%)p99.99(12.23%)d99.99(87.75%)	0.000019729	1.913928359 Hartree
46	RY(6)C1 s(9.28%)p1.30(12.07%)d8.48(78.66%)	0.000007872	1.837955860 Hartree
47	RY(7)C1 s(0.05%)p99.99(5.93%)d99.99(94.02%)	0.000000049	1.778951120 Hartree
48	RY(8)C1 s(95.04%)p0.04(3.54%)d0.01(1.42%)	0.000000007	3.676497308 Hartree
49	RY(9)C1 s(0.44%)p63.86(27.79%)d99.99(71.78%)	0.000000587	1.552045645 Hartree
50	RY(10)C1 s(2.42%)p0.25(0.60%)d39.99(96.98%)	0.000000067	2.077575027 Hartree
51	RY(1)C2 s(0.01%)p99.99(79.58%)d99.99(20.40%)	0.001853150	1.217909213 Hartree
52	RY(2)C2 s(11.13%)p3.80(42.29%)d4.18(46.58%)	0.001104286	1.355209170 Hartree
53	RY(3)C2 s(49.73%)p0.96(47.50%)d0.06(2.78%)	0.000919270	1.083450847 Hartree
54	RY(4)C2 s(0.00%)p1.00(1.31%)d75.16(98.69%)	0.000383087	1.867764539 Hartree
55	RY(5)C2 s(5.14%)p1.13(5.83%)d17.33(89.03%)	0.000183118	2.120798463 Hartree
56	RY(6)C2 s(34.40%)p1.80(61.85%)d0.11(3.74%)	0.000077037	1.499926191 Hartree
57	RY(7)C2 s(14.47%)p1.83(26.47%)d4.08(59.05%)	0.000007973	1.777799102 Hartree
58	RY(8)C2 s(74.83%)p0.21(15.67%)d0.13(9.50%)	0.000002412	3.461805614 Hartree
59	RY(9)C2 s(1.25%)p15.32(19.15%)d63.67(79.60%)	0.000003278	1.799236182 Hartree
60	RY(10)C2 s(8.99%)p0.07(0.65%)d10.05(90.36%)	0.000000108	2.121870544 Hartree
61	RY(1)C3 s(19.64%)p3.64(71.55%)d0.45(8.80%)	0.003419823	1.063775448 Hartree
62	RY(2)C3 s(0.66%)p99.99(80.45%)d28.77(18.89%)	0.002080507	1.000361002 Hartree
63	RY(3)C3 s(49.21%)p0.98(48.23%)d0.05(2.56%)	0.001947769	1.745712872 Hartree
64	RY(4)C3 s(30.57%)p2.00(61.18%)d0.27(8.25%)	0.000418789	1.206271814 Hartree
65	RY(5)C3 s(91.17%)p0.04(4.05%)d0.05(4.78%)	0.000041830	3.347174423 Hartree
66	RY(6)C3 s(5.73%)p2.49(14.24%)d13.98(80.04%)	0.000020561	2.082830391 Hartree
67	RY(7)C3 s(0.02%)p99.99(18.04%)d99.99(81.95%)	0.000012284	1.922339505 Hartree
68	RY(8)C3 s(0.02%)p57.53(1.25%)d99.99(98.73%)	0.000006954	1.760458197 Hartree
69	RY(9)C3 s(3.08%)p0.32(0.99%)d31.17(95.93%)	0.000001682	2.886268306 Hartree
70	RY(10)C3 s(0.02%)p11.27(0.17%)d99.99(99.82%)	0.000000266	1.820380365 Hartree
71	RY(1)C4 s(19.64%)p3.64(71.55%)d0.45(8.80%)	0.003419827	1.063774246 Hartree
72	RY(2)C4 s(0.66%)p99.99(80.45%)d28.75(18.89%)	0.002080506	1.000369785 Hartree
73	RY(3)C4 s(49.21%)p0.98(48.23%)d0.05(2.56%)	0.001947771	1.745705267 Hartree
74	RY(4)C4 s(30.57%)p2.00(61.18%)d0.27(8.25%)	0.000418789	1.206271297 Hartree
75	RY(5)C4 s(91.17%)p0.04(4.05%)d0.05(4.78%)	0.000041830	3.347171944 Hartree
76	RY(6)C4 s(5.73%)p2.49(14.24%)d13.98(80.04%)	0.000020561	2.082832966 Hartree
77	RY(7)C4 s(0.02%)p99.99(18.04%)d99.99(81.95%)	0.000012284	1.922338292 Hartree
78	RY(8)C4 s(0.02%)p57.54(1.25%)d99.99(98.73%)	0.000006954	1.760457981 Hartree
79	RY(9)C4 s(3.08%)p0.32(0.99%)d31.17(95.93%)	0.000001682	2.886270118 Hartree
80	RY(10)C4 s(0.02%)p11.27(0.17%)d99.99(99.82%)	0.000000266	1.820379685 Hartree
81	RY(1)C5 s(0.02%)p99.99(79.58%)d99.99(20.40%)	0.001853154	1.217908827 Hartree
82	RY(2)C5 s(11.13%)p3.80(42.29%)d4.18(46.58%)	0.001104288	1.355209098 Hartree
83	RY(3)C5 s(49.73%)p0.96(47.50%)d0.06(2.78%)	0.000919270	1.083450553 Hartree
84	RY(4)C5 s(0.00%)p1.00(1.31%)d75.16(98.69%)	0.000383087	1.867764933 Hartree
85	RY(5)C5 s(5.14%)p1.13(5.83%)d17.33(89.03%)	0.000183118	2.120798491 Hartree
86	RY(6)C5 s(34.40%)p1.80(61.85%)d0.11(3.74%)	0.000077038	1.499924549 Hartree
87	RY(7)C5 s(14.47%)p1.83(26.47%)d4.08(59.05%)	0.000007973	1.777801970 Hartree
88	RY(8)C5 s(74.83%)p0.21(15.67%)d0.13(9.50%)	0.000002412	3.461801680 Hartree
89	RY(9)C5 s(1.25%)p15.32(19.15%)d63.67(79.60%)	0.000003278	1.799237915 Hartree
90	RY(10)C5 s(8.99%)p0.07(0.65%)d10.05(90.36%)	0.000000108	2.121872410 Hartree
91	RY(1)C6 s(0.00%)p1.00(81.97%)d0.22(18.03%)	0.001289370	0.936514870 Hartree
92	RY(2)C6 s(0.22%)p99.99(86.07%)d61.53(13.70%)	0.001231883	0.920169034 Hartree
93	RY(3)C6 s(8.54%)p7.09(60.54%)d3.62(30.91%)	0.000168480	1.091764002 Hartree
94	RY(4)C6 s(83.99%)p0.11(9.57%)d0.08(6.44%)	0.000128948	1.752956448 Hartree
95	RY(5)C6 s(0.01%)p99.99(12.23%)d99.99(87.75%)	0.000019729	1.913928703 Hartree
96	RY(6)C6 s(9.28%)p1.30(12.07%)d8.48(78.66%)	0.000007872	1.837956268 Hartree
97	RY(7)C6 s(0.05%)p99.99(5.93%)d99.99(94.02%)	0.000000049	1.778951405 Hartree
98	RY(8)C6 s(95.04%)p0.04(3.54%)d0.01(1.42%)	0.000000007	3.676494359 Hartree
99	RY(9)C6 s(0.44%)p63.86(27.79%)d99.99(71.78%)	0.000000587	1.552045588 Hartree
100	RY(10)C6 s(2.42%)p0.25(0.60%)d39.99(96.98%)	0.000000067	2.077575584 Hartree
101	RY(1)H7 s(100.00%)	0.001029595	0.654745841 Hartree
102	RY(1)H8 s(100.00%)	0.001050226	0.659377091 Hartree
103	RY(1)H9 s(100.00%)	0.001049642	0.659232529 Hartree
104	RY(1)H10 s(100.00%)	0.001552613	0.654504462 Hartree
105	RY(1)H11 s(100.00%)	0.001560110	0.654601712 Hartree
106	RY(1)H12 s(100.00%)	0.001560108	0.654601546 Hartree
107	RY(1)H13 s(100.00%)	0.001552611	0.654504150 Hartree
108	RY(1)H14 s(100.00%)	0.001029595	0.654745509 Hartree
109	RY(1)H15 s(100.00%)	0.001050225	0.659377634 Hartree
110	RY(1)H16 s(100.00%)	0.001049638	0.659232412 Hartree

Display Range		- / 110
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	3879	1.999997190	-10.178617918 Hartree
2	CR(1)C2	3880	1.999996797	-10.202558501 Hartree
3	CR(1)C3	3881	1.999997077	-10.165621276 Hartree
4	CR(1)C4	3882	1.999997077	-10.165621266 Hartree
5	CR(1)C5	3883	1.999996797	-10.202558466 Hartree
6	CR(1)C6	3884	1.999997190	-10.178617801 Hartree
7	BD(1)C1-C2	3885, 3886	1.979881028	-0.509016936 Hartree
8	BD(1)C1-H14	3887, 3888	1.989212126	-0.462278304 Hartree
9	BD(1)C1-H15	3889, 3890	1.991639143	-0.461014324 Hartree
10	BD(1)C1-H16	3891, 3892	1.991643532	-0.461033427 Hartree
11	BD(1)C2-C3	3893, 3894	1.983810967	-0.559814687 Hartree
12	BD(1)C2-H12	3895, 3896	1.970251768	-0.462357848 Hartree
13	BD(1)C2-H13	3897, 3898	1.970052557	-0.462355147 Hartree
14	BD(1)C3-C4	3899, 3900	1.982460288	-0.658268191 Hartree
15	BD(2)C3-C4	3901, 3902	1.966923643	-0.254255426 Hartree
16	BD(3)C3-C4	3903, 3904	1.963869685	-0.253849569 Hartree
17	BD(1)C4-C5	3905, 3906	1.983810950	-0.559814798 Hartree
18	BD(1)C5-C6	3907, 3908	1.979881030	-0.509017189 Hartree
19	BD(1)C5-H10	3909, 3910	1.970052522	-0.462354961 Hartree
20	BD(1)C5-H11	3911, 3912	1.970251716	-0.462357696 Hartree
21	BD(1)C6-H7	3913, 3914	1.989212093	-0.462278160 Hartree
22	BD(1)C6-H8	3915, 3916	1.991639118	-0.461014693 Hartree
23	BD(1)C6-H9	3917, 3918	1.991643495	-0.461033436 Hartree
24	BD*(1)C1-C2		0.011631224	0.378860113 Hartree
25	BD*(1)C1-H14		0.005673573	0.458974153 Hartree
26	BD*(1)C1-H15		0.006858681	0.462794040 Hartree
27	BD*(1)C1-H16		0.006854599	0.462795907 Hartree
28	BD*(1)C2-C3		0.017122710	0.486552728 Hartree
29	BD*(1)C2-H12		0.017276481	0.450326356 Hartree
30	BD*(1)C2-H13		0.017191334	0.450334258 Hartree
31	BD*(1)C3-C4		0.023782188	1.021709176 Hartree
32	BD*(2)C3-C4		0.053893472	0.157584809 Hartree
33	BD*(3)C3-C4		0.047742443	0.159333607 Hartree
34	BD*(1)C4-C5		0.017122747	0.486553093 Hartree
35	BD*(1)C5-C6		0.011631227	0.378860748 Hartree
36	BD*(1)C5-H10		0.017191377	0.450333696 Hartree
37	BD*(1)C5-H11		0.017276546	0.450326109 Hartree
38	BD*(1)C6-H7		0.005673582	0.458973621 Hartree
39	BD*(1)C6-H8		0.006858681	0.462795630 Hartree
40	BD*(1)C6-H9		0.006854616	0.462796264 Hartree
41	RY(1)C1	3919	0.001289370	0.936514728 Hartree
42	RY(2)C1	3920	0.001231880	0.920169856 Hartree
43	RY(3)C1	3921	0.000168479	1.091764337 Hartree
44	RY(4)C1	3922	0.000128949	1.752952658 Hartree
45	RY(5)C1	3923	0.000019729	1.913928359 Hartree
46	RY(6)C1	3924	0.000007872	1.837955860 Hartree
47	RY(7)C1	3925	0.000000049	1.778951120 Hartree
48	RY(8)C1	3926	0.000000007	3.676497308 Hartree
49	RY(9)C1	3927	0.000000587	1.552045645 Hartree
50	RY(10)C1	3928	0.000000067	2.077575027 Hartree
51	RY(1)C2	3929	0.001853150	1.217909213 Hartree
52	RY(2)C2	3930	0.001104286	1.355209170 Hartree
53	RY(3)C2	3931	0.000919270	1.083450847 Hartree
54	RY(4)C2	3932	0.000383087	1.867764539 Hartree
55	RY(5)C2	3933	0.000183118	2.120798463 Hartree
56	RY(6)C2	3934	0.000077037	1.499926191 Hartree
57	RY(7)C2	3935	0.000007973	1.777799102 Hartree
58	RY(8)C2	3936	0.000002412	3.461805614 Hartree
59	RY(9)C2	3937	0.000003278	1.799236182 Hartree
60	RY(10)C2	3938	0.000000108	2.121870544 Hartree
61	RY(1)C3	3939	0.003419823	1.063775448 Hartree
62	RY(2)C3	3940	0.002080507	1.000361002 Hartree
63	RY(3)C3	3941	0.001947769	1.745712872 Hartree
64	RY(4)C3	3942	0.000418789	1.206271814 Hartree
65	RY(5)C3	3943	0.000041830	3.347174423 Hartree
66	RY(6)C3	3944	0.000020561	2.082830391 Hartree
67	RY(7)C3	3945	0.000012284	1.922339505 Hartree
68	RY(8)C3	3946	0.000006954	1.760458197 Hartree
69	RY(9)C3	3947	0.000001682	2.886268306 Hartree
70	RY(10)C3	3948	0.000000266	1.820380365 Hartree
71	RY(1)C4	3949	0.003419827	1.063774246 Hartree
72	RY(2)C4	3950	0.002080506	1.000369785 Hartree
73	RY(3)C4	3951	0.001947771	1.745705267 Hartree
74	RY(4)C4	3952	0.000418789	1.206271297 Hartree
75	RY(5)C4	3953	0.000041830	3.347171944 Hartree
76	RY(6)C4	3954	0.000020561	2.082832966 Hartree
77	RY(7)C4	3955	0.000012284	1.922338292 Hartree
78	RY(8)C4	3956	0.000006954	1.760457981 Hartree
79	RY(9)C4	3957	0.000001682	2.886270118 Hartree
80	RY(10)C4	3958	0.000000266	1.820379685 Hartree
81	RY(1)C5	3959	0.001853154	1.217908827 Hartree
82	RY(2)C5	3960	0.001104288	1.355209098 Hartree
83	RY(3)C5	3961	0.000919270	1.083450553 Hartree
84	RY(4)C5	3962	0.000383087	1.867764933 Hartree
85	RY(5)C5	3963	0.000183118	2.120798491 Hartree
86	RY(6)C5	3964	0.000077038	1.499924549 Hartree
87	RY(7)C5	3965	0.000007973	1.777801970 Hartree
88	RY(8)C5	3966	0.000002412	3.461801680 Hartree
89	RY(9)C5	3967	0.000003278	1.799237915 Hartree
90	RY(10)C5	3968	0.000000108	2.121872410 Hartree
91	RY(1)C6	3969	0.001289370	0.936514870 Hartree
92	RY(2)C6	3970	0.001231883	0.920169034 Hartree
93	RY(3)C6	3971	0.000168480	1.091764002 Hartree
94	RY(4)C6	3972	0.000128948	1.752956448 Hartree
95	RY(5)C6	3973	0.000019729	1.913928703 Hartree
96	RY(6)C6	3974	0.000007872	1.837956268 Hartree
97	RY(7)C6	3975	0.000000049	1.778951405 Hartree
98	RY(8)C6	3976	0.000000007	3.676494359 Hartree
99	RY(9)C6	3977	0.000000587	1.552045588 Hartree
100	RY(10)C6	3978	0.000000067	2.077575584 Hartree
101	RY(1)H7	3979	0.001029595	0.654745841 Hartree
102	RY(1)H8	3980	0.001050226	0.659377091 Hartree
103	RY(1)H9	3981	0.001049642	0.659232529 Hartree
104	RY(1)H10	3982	0.001552613	0.654504462 Hartree
105	RY(1)H11	3983	0.001560110	0.654601712 Hartree
106	RY(1)H12	3984	0.001560108	0.654601546 Hartree
107	RY(1)H13	3985	0.001552611	0.654504150 Hartree
108	RY(1)H14	3986	0.001029595	0.654745509 Hartree
109	RY(1)H15	3987	0.001050225	0.659377634 Hartree
110	RY(1)H16	3988	0.001049638	0.659232412 Hartree

PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686