WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C6H10O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-309.843008448 Hartree
Dipole Moment	2.4762 Debye
Server	default (2770064)
CPU time	41.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	17.7801428	0.59308172456
b	0.7854963	0.02620133626
c	0.7628185	0.02544488628

Display Range		- / 125
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.14949 Hartree
2	-	2	-10.27929 Hartree
3	-	2	-10.20040 Hartree
4	-	2	-10.19927 Hartree
5	-	2	-10.19634 Hartree
6	-	2	-10.19325 Hartree
7	-	2	-10.18047 Hartree
8	-	2	-1.04576 Hartree
9	-	2	-0.81893 Hartree
10	-	2	-0.77246 Hartree
11	-	2	-0.70489 Hartree
12	-	2	-0.61553 Hartree
13	-	2	-0.58472 Hartree
14	-	2	-0.55832 Hartree
15	-	2	-0.48533 Hartree
16	-	2	-0.46678 Hartree
17	-	2	-0.45992 Hartree
18	-	2	-0.43229 Hartree
19	-	2	-0.42582 Hartree
20	-	2	-0.42487 Hartree
21	-	2	-0.37214 Hartree
22	-	2	-0.37157 Hartree
23	-	2	-0.35964 Hartree
24	-	2	-0.34338 Hartree
25	-	2	-0.34208 Hartree
26	-	2	-0.25601 Hartree
27	-	2	-0.25239 Hartree
28	-	0	-0.02674 Hartree
29	-	0	0.01277 Hartree
30	-	0	0.08854 Hartree
31	-	0	0.11113 Hartree
32	-	0	0.11685 Hartree
33	-	0	0.12508 Hartree
34	-	0	0.13466 Hartree
35	-	0	0.14750 Hartree
36	-	0	0.17046 Hartree
37	-	0	0.18290 Hartree
38	-	0	0.19197 Hartree
39	-	0	0.20411 Hartree
40	-	0	0.20801 Hartree
41	-	0	0.24660 Hartree
42	-	0	0.26085 Hartree
43	-	0	0.30352 Hartree
44	-	0	0.33764 Hartree
45	-	0	0.34470 Hartree
46	-	0	0.49248 Hartree
47	-	0	0.52294 Hartree
48	-	0	0.52422 Hartree
49	-	0	0.54270 Hartree
50	-	0	0.55577 Hartree
51	-	0	0.57697 Hartree
52	-	0	0.59019 Hartree
53	-	0	0.64035 Hartree
54	-	0	0.64631 Hartree
55	-	0	0.66174 Hartree
56	-	0	0.67825 Hartree
57	-	0	0.69558 Hartree
58	-	0	0.70154 Hartree
59	-	0	0.72493 Hartree
60	-	0	0.74245 Hartree
61	-	0	0.80423 Hartree
62	-	0	0.81245 Hartree
63	-	0	0.84329 Hartree
64	-	0	0.84862 Hartree
65	-	0	0.85117 Hartree
66	-	0	0.86743 Hartree
67	-	0	0.88069 Hartree
68	-	0	0.90287 Hartree
69	-	0	0.92282 Hartree
70	-	0	0.93342 Hartree
71	-	0	0.94656 Hartree
72	-	0	0.96098 Hartree
73	-	0	0.96496 Hartree
74	-	0	0.98233 Hartree
75	-	0	0.99965 Hartree
76	-	0	1.06060 Hartree
77	-	0	1.08876 Hartree
78	-	0	1.14749 Hartree
79	-	0	1.19768 Hartree
80	-	0	1.23976 Hartree
81	-	0	1.32594 Hartree
82	-	0	1.42892 Hartree
83	-	0	1.47025 Hartree
84	-	0	1.51586 Hartree
85	-	0	1.52920 Hartree
86	-	0	1.61154 Hartree
87	-	0	1.66446 Hartree
88	-	0	1.69524 Hartree
89	-	0	1.72815 Hartree
90	-	0	1.73846 Hartree
91	-	0	1.79581 Hartree
92	-	0	1.81777 Hartree
93	-	0	1.81822 Hartree
94	-	0	1.91672 Hartree
95	-	0	1.92894 Hartree
96	-	0	1.93803 Hartree
97	-	0	1.95301 Hartree
98	-	0	2.00203 Hartree
99	-	0	2.00588 Hartree
100	-	0	2.08928 Hartree
101	-	0	2.09144 Hartree
102	-	0	2.17066 Hartree
103	-	0	2.19681 Hartree
104	-	0	2.20097 Hartree
105	-	0	2.21105 Hartree
106	-	0	2.31724 Hartree
107	-	0	2.34623 Hartree
108	-	0	2.34879 Hartree
109	-	0	2.47663 Hartree
110	-	0	2.48816 Hartree
111	-	0	2.56514 Hartree
112	-	0	2.60554 Hartree
113	-	0	2.66267 Hartree
114	-	0	2.67305 Hartree
115	-	0	2.82154 Hartree
116	-	0	2.86918 Hartree
117	-	0	2.94180 Hartree
118	-	0	2.98521 Hartree
119	-	0	3.87431 Hartree
120	-	0	4.08282 Hartree
121	-	0	4.11452 Hartree
122	-	0	4.20270 Hartree
123	-	0	4.27368 Hartree
124	-	0	4.41283 Hartree
125	-	0	4.54957 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.56728
2	C	-0.46050
3	C	-0.48780
4	C	-0.21622
5	C	-0.42666
6	H	0.21937
7	H	0.20961
8	H	0.21960
9	H	0.24356
10	H	0.24356
11	H	0.23253
12	H	0.23253
13	C	0.42521
14	O	-0.52254
15	H	0.13520
16	H	0.25993
17	H	0.25993

Display Range		- / 125
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999285184	-10.067640550 Hartree
2	C1 Val(2S)	1.069774068	-0.266067841 Hartree
3	C1 Ryd(3S)	0.000832112	1.370707520 Hartree
4	C1 Ryd(4S)	0.000021417	4.285055799 Hartree
5	C1 Val(2p)	1.055207879	-0.092815316 Hartree
6	C1 Ryd(3p)	0.003625411	0.700248547 Hartree
7	C1 Val(2p)	1.173090926	-0.101274551 Hartree
8	C1 Ryd(3p)	0.002422086	0.649646535 Hartree
9	C1 Val(2p)	1.257705224	-0.105439890 Hartree
10	C1 Ryd(3p)	0.001937538	0.776621768 Hartree
11	C1 Ryd(3d)	0.000862565	2.287321081 Hartree
12	C1 Ryd(3d)	0.000333014	1.844106381 Hartree
13	C1 Ryd(3d)	0.001115704	2.185451025 Hartree
14	C1 Ryd(3d)	0.000485782	2.068205424 Hartree
15	C1 Ryd(3d)	0.000580106	2.128123855 Hartree
16	C2 Cor(1S)	1.999348193	-10.063716797 Hartree
17	C2 Val(2S)	1.031939653	-0.245589919 Hartree
18	C2 Ryd(3S)	0.000878096	1.382040562 Hartree
19	C2 Ryd(4S)	0.000020364	4.274478247 Hartree
20	C2 Val(2p)	1.030447106	-0.080898813 Hartree
21	C2 Ryd(3p)	0.002464665	0.736270706 Hartree
22	C2 Val(2p)	1.146557481	-0.088195644 Hartree
23	C2 Ryd(3p)	0.001667331	0.654107426 Hartree
24	C2 Val(2p)	1.240968731	-0.093716558 Hartree
25	C2 Ryd(3p)	0.002716090	0.792336612 Hartree
26	C2 Ryd(3d)	0.000652153	2.284056030 Hartree
27	C2 Ryd(3d)	0.000243580	1.863210368 Hartree
28	C2 Ryd(3d)	0.001454033	2.195354663 Hartree
29	C2 Ryd(3d)	0.000576116	2.015079127 Hartree
30	C2 Ryd(3d)	0.000570116	2.127275119 Hartree
31	C3 Cor(1S)	1.999291835	-10.059771293 Hartree
32	C3 Val(2S)	1.036579389	-0.240172788 Hartree
33	C3 Ryd(3S)	0.000803099	1.387310321 Hartree
34	C3 Ryd(4S)	0.000020950	4.291552162 Hartree
35	C3 Val(2p)	1.038749893	-0.075313621 Hartree
36	C3 Ryd(3p)	0.002713489	0.710614142 Hartree
37	C3 Val(2p)	1.154222308	-0.084474560 Hartree
38	C3 Ryd(3p)	0.002152885	0.647280223 Hartree
39	C3 Val(2p)	1.247735613	-0.090797109 Hartree
40	C3 Ryd(3p)	0.001967817	0.786754883 Hartree
41	C3 Ryd(3d)	0.000691688	2.289372538 Hartree
42	C3 Ryd(3d)	0.000368772	1.856691002 Hartree
43	C3 Ryd(3d)	0.001337085	2.198684167 Hartree
44	C3 Ryd(3d)	0.000609569	2.056748800 Hartree
45	C3 Ryd(3d)	0.000554480	2.143861474 Hartree
46	C4 Cor(1S)	1.999118640	-10.050557060 Hartree
47	C4 Val(2S)	0.977659927	-0.186904831 Hartree
48	C4 Ryd(3S)	0.001578277	1.003765699 Hartree
49	C4 Ryd(4S)	0.000035045	4.146393539 Hartree
50	C4 Val(2p)	1.058953552	-0.037938577 Hartree
51	C4 Ryd(3p)	0.004352816	0.750787907 Hartree
52	C4 Val(2p)	1.176180627	-0.048900972 Hartree
53	C4 Ryd(3p)	0.003675095	0.976104269 Hartree
54	C4 Val(2p)	0.989441438	-0.101362345 Hartree
55	C4 Ryd(3p)	0.002353657	0.626509673 Hartree
56	C4 Ryd(3d)	0.000550344	2.352185411 Hartree
57	C4 Ryd(3d)	0.000710869	1.977918059 Hartree
58	C4 Ryd(3d)	0.000197916	1.814217020 Hartree
59	C4 Ryd(3d)	0.000972143	2.392835551 Hartree
60	C4 Ryd(3d)	0.000441159	2.210941709 Hartree
61	C5 Cor(1S)	1.999102573	-10.041003209 Hartree
62	C5 Val(2S)	1.052699161	-0.209241765 Hartree
63	C5 Ryd(3S)	0.000838803	1.160321914 Hartree
64	C5 Ryd(4S)	0.000009156	3.899977763 Hartree
65	C5 Val(2p)	1.151953604	-0.037675698 Hartree
66	C5 Ryd(3p)	0.002817872	0.630360980 Hartree
67	C5 Val(2p)	1.193268717	-0.041737768 Hartree
68	C5 Ryd(3p)	0.003406702	0.860532079 Hartree
69	C5 Val(2p)	1.018746922	-0.107218514 Hartree
70	C5 Ryd(3p)	0.001037002	0.583665718 Hartree
71	C5 Ryd(3d)	0.000698931	2.303749350 Hartree
72	C5 Ryd(3d)	0.000517137	1.881786493 Hartree
73	C5 Ryd(3d)	0.000144386	1.743534566 Hartree
74	C5 Ryd(3d)	0.000862226	2.289391454 Hartree
75	C5 Ryd(3d)	0.000559643	2.143144833 Hartree
76	H6 Val(1S)	0.779930625	0.088395228 Hartree
77	H6 Ryd(2S)	0.000700438	0.604758558 Hartree
78	H7 Val(1S)	0.789482910	0.081261080 Hartree
79	H7 Ryd(2S)	0.000911746	0.611348634 Hartree
80	H8 Val(1S)	0.779213735	0.085286289 Hartree
81	H8 Ryd(2S)	0.001184847	0.616004071 Hartree
82	H9 Val(1S)	0.754990121	0.080345022 Hartree
83	H9 Ryd(2S)	0.001452704	0.656196495 Hartree
84	H10 Val(1S)	0.754990121	0.080345022 Hartree
85	H10 Ryd(2S)	0.001452704	0.656196495 Hartree
86	H11 Val(1S)	0.765700065	0.074778467 Hartree
87	H11 Ryd(2S)	0.001770837	0.654878309 Hartree
88	H12 Val(1S)	0.765700065	0.074778467 Hartree
89	H12 Ryd(2S)	0.001770837	0.654878309 Hartree
90	C13 Cor(1S)	1.999522369	-10.160392444 Hartree
91	C13 Val(2S)	0.946992305	-0.224005767 Hartree
92	C13 Ryd(3S)	0.007387622	1.089303125 Hartree
93	C13 Ryd(4S)	0.000130915	3.774487422 Hartree
94	C13 Val(2p)	0.809420707	0.001904624 Hartree
95	C13 Ryd(3p)	0.014702559	0.655717915 Hartree
96	C13 Val(2p)	1.079647151	-0.057402344 Hartree
97	C13 Ryd(3p)	0.002090836	0.798048251 Hartree
98	C13 Val(2p)	0.706857873	-0.125283639 Hartree
99	C13 Ryd(3p)	0.001864244	0.553803342 Hartree
100	C13 Ryd(3d)	0.002300243	2.453327177 Hartree
101	C13 Ryd(3d)	0.001197559	2.213330027 Hartree
102	C13 Ryd(3d)	0.000254213	1.852298791 Hartree
103	C13 Ryd(3d)	0.002091056	2.472632291 Hartree
104	C13 Ryd(3d)	0.000334446	2.235294786 Hartree
105	O14 Cor(1S)	1.999813347	-18.888342821 Hartree
106	O14 Val(2S)	1.704003100	-0.898666199 Hartree
107	O14 Ryd(3S)	0.000946833	1.682473296 Hartree
108	O14 Ryd(4S)	0.000026820	3.526376454 Hartree
109	O14 Val(2p)	1.625358198	-0.304327218 Hartree
110	O14 Ryd(3p)	0.000625754	1.193480927 Hartree
111	O14 Val(2p)	1.850790632	-0.266633263 Hartree
112	O14 Ryd(3p)	0.003449344	1.115261684 Hartree
113	O14 Val(2p)	1.322242782	-0.245510448 Hartree
114	O14 Ryd(3p)	0.000199309	0.994916062 Hartree
115	O14 Ryd(3d)	0.004504806	2.115301510 Hartree
116	O14 Ryd(3d)	0.004050998	1.842296054 Hartree
117	O14 Ryd(3d)	0.000445649	1.810343542 Hartree
118	O14 Ryd(3d)	0.004639161	2.228421991 Hartree
119	O14 Ryd(3d)	0.001447858	2.003495524 Hartree
120	H15 Val(1S)	0.861519618	0.017155684 Hartree
121	H15 Ryd(2S)	0.003277628	0.636877905 Hartree
122	H16 Val(1S)	0.738536601	0.074630042 Hartree
123	H16 Ryd(2S)	0.001536584	0.647334572 Hartree
124	H17 Val(1S)	0.738536601	0.074630042 Hartree
125	H17 Ryd(2S)	0.001536584	0.647334572 Hartree

Display Range		- / 125
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.42%)p2.52(71.54%)d0.00(0.04%)	1.005545944	-0.112427834 Hartree
2	BD(1)C2(C1) 2s(27.07%)p2.69(72.89%)d0.00(0.04%)	0.991927924	-0.109562502 Hartree
3	BD(1)C1(C13) 1s(25.46%)p2.93(74.48%)d0.00(0.05%)	1.071689095	-0.140156168 Hartree
4	BD(1)C13(C1) 13s(36.95%)p1.70(62.99%)d0.00(0.05%)	0.973802527	-0.110348646 Hartree
5	BD(1)C1(H16) 1s(23.07%)p3.33(76.87%)d0.00(0.06%)	1.241032322	-0.148490187 Hartree
6	BD(1)H16(C1) 16s(100.00%)	0.738532814	0.075954105 Hartree
7	BD(1)C1(H17) 1s(23.07%)p3.33(76.87%)d0.00(0.06%)	1.241032322	-0.148490187 Hartree
8	BD(1)H17(C1) 17s(100.00%)	0.738532814	0.075954105 Hartree
9	BD(1)C2(C3) 2s(27.60%)p2.62(72.37%)d0.00(0.04%)	1.001354253	-0.107720238 Hartree
10	BD(1)C3(C2) 3s(27.13%)p2.68(72.83%)d0.00(0.04%)	0.992865849	-0.102957153 Hartree
11	BD(1)C2(H11) 2s(22.69%)p3.40(77.24%)d0.00(0.07%)	1.229863184	-0.137673119 Hartree
12	BD(1)H11(C2) 11s(100.00%)	0.765693322	0.076500506 Hartree
13	BD(1)C2(H12) 2s(22.69%)p3.40(77.24%)d0.00(0.07%)	1.229863184	-0.137673119 Hartree
14	BD(1)H12(C2) 12s(100.00%)	0.765693322	0.076500506 Hartree
15	BD(1)C3(C4) 3s(27.44%)p2.64(72.51%)d0.00(0.05%)	1.018290063	-0.101898736 Hartree
16	BD(1)C4(C3) 4s(32.46%)p2.08(67.50%)d0.00(0.04%)	0.982012969	-0.087248830 Hartree
17	BD(1)C3(H9) 3s(22.74%)p3.40(77.20%)d0.00(0.06%)	1.234656599	-0.134857727 Hartree
18	BD(1)H9(C3) 9s(100.00%)	0.754985555	0.081774753 Hartree
19	BD(1)C3(H10) 3s(22.74%)p3.40(77.20%)d0.00(0.06%)	1.234656599	-0.134857727 Hartree
20	BD(1)H10(C3) 10s(100.00%)	0.754985555	0.081774753 Hartree
21	BD(1)C4(C5) 4s(39.23%)p1.55(60.74%)d0.00(0.03%)	1.016595160	-0.039953302 Hartree
22	BD(1)C5(C4) 5s(39.64%)p1.52(60.32%)d0.00(0.04%)	0.982260962	-0.014483179 Hartree
23	BD(2)C4(C5) 4s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.990576445	-0.102986748 Hartree
24	BD(2)C5(C4) 5s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.020386642	-0.109634211 Hartree
25	BD(1)C4(H8) 4s(28.29%)p2.53(71.65%)d0.00(0.06%)	1.218048199	-0.127952052 Hartree
26	BD(1)H8(C4) 8s(100.00%)	0.779209822	0.086526310 Hartree
27	BD(1)C5(H6) 5s(30.42%)p2.29(69.52%)d0.00(0.06%)	1.212613713	-0.123720067 Hartree
28	BD(1)H6(C5) 6s(100.00%)	0.779929651	0.089024606 Hartree
29	BD(1)C5(H7) 5s(29.95%)p2.34(69.99%)d0.00(0.06%)	1.207255376	-0.125313094 Hartree
30	BD(1)H7(C5) 7s(100.00%)	0.789479734	0.082374571 Hartree
31	BD(1)C13(O14) 13s(31.49%)p2.17(68.39%)d0.00(0.12%)	0.677460417	0.041316279 Hartree
32	BD(1)O14(C13) 14s(42.34%)p1.35(57.27%)d0.01(0.39%)	1.325410339	-0.510132883 Hartree
33	BD(2)C13(O14) 13s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.708364438	-0.125295619 Hartree
34	BD(2)O14(C13) 14s(0.00%)p1.00(99.66%)d0.00(0.34%)	1.326880310	-0.246318802 Hartree
35	BD(1)C13(H15) 13s(31.67%)p2.15(68.24%)d0.00(0.08%)	1.195281440	-0.166404076 Hartree
36	BD(1)H15(C13) 15s(100.00%)	0.861381716	0.023584185 Hartree
37	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999284191	-10.067609707 Hartree
38	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999347691	-10.063526455 Hartree
39	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999291387	-10.059632557 Hartree
40	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999121790	-10.050837394 Hartree
41	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999110095	-10.041354616 Hartree
42	CR(1)C13 s(100.00%)p0.00(0.00%)	1.999523731	-10.160390299 Hartree
43	CR(1)O14 s(100.00%)p0.00(0.00%)	1.999812177	-18.889457793 Hartree
44	LP(1)O14 s(57.65%)p0.73(42.30%)d0.00(0.05%)	1.983448016	-0.691063023 Hartree
45	LP(2)O14 s(0.00%)p1.00(99.77%)d0.00(0.22%)	1.883031741	-0.264103434 Hartree
46	RY*(1)C1 s(0.24%)p99.99(98.93%)d3.54(0.84%)	0.003669760	0.685664509 Hartree
47	RY*(2)C1 s(0.64%)p99.99(88.05%)d17.61(11.31%)	0.002166451	0.892511721 Hartree
48	RY*(3)C1 s(0.00%)p1.00(83.66%)d0.20(16.34%)	0.001961021	1.074961411 Hartree
49	RY*(4)C1 s(76.56%)p0.03(2.10%)d0.28(21.33%)	0.000569719	1.484228261 Hartree
50	RY*(5)C1 s(0.00%)p1.00(1.08%)d91.42(98.92%)	0.000193301	1.843055195 Hartree
51	RY*(6)C1 s(25.18%)p0.25(6.31%)d2.72(68.50%)	0.000079998	2.245276385 Hartree
52	RY*(7)C1 s(7.67%)p0.39(2.99%)d11.64(89.34%)	0.000042600	2.135452438 Hartree
53	RY*(8)C1 s(0.00%)p1.00(15.34%)d5.52(84.66%)	0.000000075	1.884556672 Hartree
54	RY*(9)C1 s(89.35%)p0.02(1.71%)d0.10(8.93%)	0.000006617	3.973855324 Hartree
55	RY*(10)C1 s(0.32%)p0.19(0.06%)d99.99(99.62%)	0.000005599	2.059861954 Hartree
56	RY*(1)C2 s(0.00%)p1.00(88.09%)d0.14(11.91%)	0.002931320	1.041243414 Hartree
57	RY*(2)C2 s(1.10%)p86.83(95.45%)d3.14(3.45%)	0.002594668	0.806017298 Hartree
58	RY*(3)C2 s(11.58%)p6.43(74.49%)d1.20(13.94%)	0.001996384	0.952240840 Hartree
59	RY*(4)C2 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000245252	1.861153685 Hartree
60	RY*(5)C2 s(85.64%)p0.16(13.71%)d0.01(0.65%)	0.000192254	1.299612978 Hartree
61	RY*(6)C2 s(9.72%)p1.15(11.17%)d8.14(79.11%)	0.000114771	2.144957963 Hartree
62	RY*(7)C2 s(0.67%)p5.22(3.48%)d99.99(95.86%)	0.000041958	2.216139143 Hartree
63	RY*(8)C2 s(0.00%)p1.00(11.83%)d7.45(88.17%)	0.000019885	1.943979204 Hartree
64	RY*(9)C2 s(91.24%)p0.02(1.67%)d0.08(7.09%)	0.000004044	4.024178063 Hartree
65	RY*(10)C2 s(0.02%)p12.66(0.21%)d99.99(99.78%)	0.000006940	2.018723975 Hartree
66	RY*(1)C3 s(1.54%)p60.93(93.84%)d3.00(4.62%)	0.003144211	0.762172981 Hartree
67	RY*(2)C3 s(0.00%)p1.00(83.91%)d0.19(16.09%)	0.002127622	1.095429876 Hartree
68	RY*(3)C3 s(4.24%)p19.68(83.39%)d2.92(12.38%)	0.002037927	0.916481991 Hartree
69	RY*(4)C3 s(0.00%)p1.00(0.25%)d99.99(99.75%)	0.000381629	1.883668471 Hartree
70	RY*(5)C3 s(79.74%)p0.15(12.22%)d0.10(8.04%)	0.000225622	1.327103470 Hartree
71	RY*(6)C3 s(22.39%)p0.26(5.91%)d3.20(71.70%)	0.000080822	2.196701724 Hartree
72	RY*(7)C3 s(8.24%)p0.32(2.63%)d10.82(89.13%)	0.000031237	2.361816948 Hartree
73	RY*(8)C3 s(0.00%)p1.00(15.92%)d5.28(84.08%)	0.000000509	1.858888024 Hartree
74	RY*(9)C3 s(83.52%)p0.03(2.11%)d0.17(14.37%)	0.000004352	3.857269039 Hartree
75	RY*(10)C3 s(0.29%)p0.25(0.07%)d99.99(99.63%)	0.000004444	2.093011716 Hartree
76	RY*(1)C4 s(1.91%)p46.86(89.54%)d4.47(8.55%)	0.004077013	1.135227553 Hartree
77	RY*(2)C4 s(3.06%)p30.85(94.45%)d0.81(2.49%)	0.003048606	0.802781489 Hartree
78	RY*(3)C4 s(0.00%)p1.00(85.31%)d0.17(14.69%)	0.002112872	0.800977520 Hartree
79	RY*(4)C4 s(84.60%)p0.04(3.70%)d0.14(11.70%)	0.000473820	1.159554675 Hartree
80	RY*(5)C4 s(27.68%)p0.07(1.84%)d2.55(70.48%)	0.000083605	2.407247060 Hartree
81	RY*(6)C4 s(22.35%)p0.32(7.11%)d3.16(70.55%)	0.000041014	2.606588839 Hartree
82	RY*(7)C4 s(0.00%)p1.00(12.68%)d6.89(87.32%)	0.000007633	1.815162384 Hartree
83	RY*(8)C4 s(0.00%)p1.00(2.08%)d47.04(97.92%)	0.000006930	1.804129251 Hartree
84	RY*(9)C4 s(60.29%)p0.06(3.37%)d0.60(36.33%)	0.000004545	3.483055130 Hartree
85	RY*(10)C4 s(0.13%)p0.76(0.10%)d99.99(99.77%)	0.000010904	2.220249478 Hartree
86	RY*(1)C5 s(0.14%)p99.99(91.97%)d58.17(7.89%)	0.003736477	1.114399980 Hartree
87	RY*(2)C5 s(21.01%)p3.75(78.72%)d0.01(0.27%)	0.001192500	0.687791273 Hartree
88	RY*(3)C5 s(0.00%)p1.00(83.02%)d0.20(16.98%)	0.000057819	0.776196602 Hartree
89	RY*(4)C5 s(99.96%)p0.00(0.04%)d0.00(0.00%)	0.000007840	3.881234132 Hartree
90	RY*(5)C5 s(78.77%)p0.27(21.23%)d0.00(0.00%)	0.000013057	1.028069252 Hartree
91	RY*(6)C5 s(0.01%)p1.00(2.83%)d34.37(97.17%)	0.000008370	2.238454137 Hartree
92	RY*(7)C5 s(0.00%)p1.00(14.44%)d5.92(85.56%)	0.000000951	1.714034187 Hartree
93	RY*(8)C5 s(0.00%)p1.00(2.60%)d37.49(97.40%)	0.000000035	1.721171685 Hartree
94	RY*(9)C5 s(0.07%)p81.63(5.32%)d99.99(94.61%)	0.000010006	2.173345210 Hartree
95	RY*(10)C5 s(0.06%)p0.91(0.05%)d99.99(99.89%)	0.000008992	2.139396905 Hartree
96	RY*(1)H6 s(100.00%)	0.000701412	0.604129180 Hartree
97	RY*(1)H7 s(100.00%)	0.000914923	0.610235142 Hartree
98	RY*(1)H8 s(100.00%)	0.001188760	0.614764050 Hartree
99	RY*(1)H9 s(100.00%)	0.001457270	0.654766764 Hartree
100	RY*(1)H10 s(100.00%)	0.001457270	0.654766764 Hartree
101	RY*(1)H11 s(100.00%)	0.001777581	0.653156270 Hartree
102	RY*(1)H12 s(100.00%)	0.001777581	0.653156270 Hartree
103	RY*(1)C13 s(17.66%)p4.61(81.35%)d0.06(0.98%)	0.012689865	0.725112216 Hartree
104	RY*(2)C13 s(26.45%)p0.22(5.89%)d2.56(67.66%)	0.004056477	2.025858602 Hartree
105	RY*(3)C13 s(0.00%)p1.00(71.90%)d0.39(28.10%)	0.001787690	0.948496722 Hartree
106	RY*(4)C13 s(16.83%)p3.97(66.79%)d0.97(16.38%)	0.001461651	1.085331439 Hartree
107	RY*(5)C13 s(40.27%)p0.76(30.50%)d0.73(29.23%)	0.000223340	1.326601264 Hartree
108	RY*(6)C13 s(41.90%)p0.20(8.39%)d1.19(49.71%)	0.000096740	2.695432985 Hartree
109	RY*(7)C13 s(0.00%)p1.00(13.64%)d6.33(86.36%)	0.000019601	1.993453627 Hartree
110	RY*(8)C13 s(56.55%)p0.12(7.01%)d0.64(36.44%)	0.000016497	3.340581742 Hartree
111	RY*(9)C13 s(0.00%)p1.00(14.62%)d5.84(85.38%)	0.000002159	1.677493791 Hartree
112	RY*(10)C13 s(0.22%)p2.01(0.44%)d99.99(99.34%)	0.000007524	2.235823530 Hartree
113	RY*(1)O14 s(0.36%)p99.99(99.53%)d0.28(0.10%)	0.003472019	1.131821290 Hartree
114	RY*(2)O14 s(35.90%)p1.15(41.28%)d0.64(22.82%)	0.000319961	1.629658788 Hartree
115	RY*(3)O14 s(50.76%)p0.00(0.24%)d0.97(49.00%)	0.000079547	2.408907891 Hartree
116	RY*(4)O14 s(0.00%)p1.00(86.20%)d0.16(13.80%)	0.000054766	1.091107834 Hartree
117	RY*(5)O14 s(58.51%)p0.59(34.60%)d0.12(6.88%)	0.000020970	1.575731226 Hartree
118	RY*(6)O14 s(52.60%)p0.14(7.59%)d0.76(39.82%)	0.000004414	2.939443630 Hartree
119	RY*(7)O14 s(0.00%)p1.00(7.70%)d11.98(92.30%)	0.000003438	1.814633959 Hartree
120	RY*(8)O14 s(0.00%)p1.00(6.44%)d14.53(93.56%)	0.000000223	1.742622219 Hartree
121	RY*(9)O14 s(1.68%)p7.97(13.41%)d50.48(84.91%)	0.000004567	2.247027455 Hartree
122	RY*(10)O14 s(0.19%)p20.84(4.02%)d99.99(95.79%)	0.000002101	1.929008738 Hartree
123	RY*(1)H15 s(100.00%)	0.003415531	0.630449404 Hartree
124	RY*(1)H16 s(100.00%)	0.001540371	0.646010509 Hartree
125	RY*(1)H17 s(100.00%)	0.001540371	0.646010509 Hartree

Display Range		- / 125
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	4413, 4414	1.985758944	-0.607788784 Hartree
2	BD(1)C1-C13	4415, 4416	1.989900797	-0.638197564 Hartree
3	BD(1)C1-H16	4417, 4418	1.966861354	-0.505519685 Hartree
4	BD(1)C1-H17	4419, 4420	1.966861354	-0.505519685 Hartree
5	BD(1)C2-C3	4421, 4422	1.984877693	-0.596901386 Hartree
6	BD(1)C2-H11	4423, 4424	1.980800950	-0.497774363 Hartree
7	BD(1)C2-H12	4425, 4426	1.980800951	-0.497774364 Hartree
8	BD(1)C3-C4	4427, 4428	1.982654078	-0.612571040 Hartree
9	BD(1)C3-H9	4429, 4430	1.974583633	-0.493689601 Hartree
10	BD(1)C3-H10	4431, 4432	1.974583634	-0.493689601 Hartree
11	BD(1)C4-C5	4433, 4434	1.990942578	-0.735793968 Hartree
12	BD(2)C4-C5	4435, 4436	1.987602426	-0.265905018 Hartree
13	BD(1)C4-H8	4437, 4438	1.980383660	-0.511667836 Hartree
14	BD(1)C5-H6	4439, 4440	1.985484415	-0.514965169 Hartree
15	BD(1)C5-H7	4441, 4442	1.986365866	-0.515159965 Hartree
16	BD(1)C13-O14	4443, 4444	1.997851162	-1.079999512 Hartree
17	BD(2)C13-O14	4445, 4446	1.995121961	-0.381531709 Hartree
18	BD(1)C13-H15	4447, 4448	1.990809850	-0.543027108 Hartree
19	CR(1)C1	4449	1.999284191	-10.067609707 Hartree
20	CR(1)C2	4450	1.999347691	-10.063526455 Hartree
21	CR(1)C3	4451	1.999291387	-10.059632557 Hartree
22	CR(1)C4	4452	1.999121790	-10.050837394 Hartree
23	CR(1)C5	4453	1.999110095	-10.041354616 Hartree
24	CR(1)C13	4454	1.999523731	-10.160390299 Hartree
25	CR(1)O14	4455	1.999812177	-18.889457793 Hartree
26	LP(1)O14	4456	1.983448016	-0.691063023 Hartree
27	LP(2)O14	4457	1.883031741	-0.264103434 Hartree
28	RY*(1)C1	4458	0.003669760	0.685664509 Hartree
29	RY*(2)C1	4459	0.002166451	0.892511721 Hartree
30	RY*(3)C1	4460	0.001961021	1.074961411 Hartree
31	RY*(4)C1	4461	0.000569719	1.484228261 Hartree
32	RY*(5)C1	4462	0.000193301	1.843055195 Hartree
33	RY*(6)C1	4463	0.000079998	2.245276385 Hartree
34	RY*(7)C1	4464	0.000042600	2.135452438 Hartree
35	RY*(8)C1	4465	0.000000075	1.884556672 Hartree
36	RY*(9)C1	4466	0.000006617	3.973855324 Hartree
37	RY*(10)C1	4467	0.000005599	2.059861954 Hartree
38	RY*(1)C2	4468	0.002931320	1.041243414 Hartree
39	RY*(2)C2	4469	0.002594668	0.806017298 Hartree
40	RY*(3)C2	4470	0.001996384	0.952240840 Hartree
41	RY*(4)C2	4471	0.000245252	1.861153685 Hartree
42	RY*(5)C2	4472	0.000192254	1.299612978 Hartree
43	RY*(6)C2	4473	0.000114771	2.144957963 Hartree
44	RY*(7)C2	4474	0.000041958	2.216139143 Hartree
45	RY*(8)C2	4475	0.000019885	1.943979204 Hartree
46	RY*(9)C2	4476	0.000004044	4.024178063 Hartree
47	RY*(10)C2	4477	0.000006940	2.018723975 Hartree
48	RY*(1)C3	4478	0.003144211	0.762172981 Hartree
49	RY*(2)C3	4479	0.002127622	1.095429876 Hartree
50	RY*(3)C3	4480	0.002037927	0.916481991 Hartree
51	RY*(4)C3	4481	0.000381629	1.883668471 Hartree
52	RY*(5)C3	4482	0.000225622	1.327103470 Hartree
53	RY*(6)C3	4483	0.000080822	2.196701724 Hartree
54	RY*(7)C3	4484	0.000031237	2.361816948 Hartree
55	RY*(8)C3	4485	0.000000509	1.858888024 Hartree
56	RY*(9)C3	4486	0.000004352	3.857269039 Hartree
57	RY*(10)C3	4487	0.000004444	2.093011716 Hartree
58	RY*(1)C4	4488	0.004077013	1.135227553 Hartree
59	RY*(2)C4	4489	0.003048606	0.802781489 Hartree
60	RY*(3)C4	4490	0.002112872	0.800977520 Hartree
61	RY*(4)C4	4491	0.000473820	1.159554675 Hartree
62	RY*(5)C4	4492	0.000083605	2.407247060 Hartree
63	RY*(6)C4	4493	0.000041014	2.606588839 Hartree
64	RY*(7)C4	4494	0.000007633	1.815162384 Hartree
65	RY*(8)C4	4495	0.000006930	1.804129251 Hartree
66	RY*(9)C4	4496	0.000004545	3.483055130 Hartree
67	RY*(10)C4	4497	0.000010904	2.220249478 Hartree
68	RY*(1)C5	4498	0.003736477	1.114399980 Hartree
69	RY*(2)C5	4499	0.001192500	0.687791273 Hartree
70	RY*(3)C5	4500	0.000057819	0.776196602 Hartree
71	RY*(4)C5	4501	0.000007840	3.881234132 Hartree
72	RY*(5)C5	4502	0.000013057	1.028069252 Hartree
73	RY*(6)C5	4503	0.000008370	2.238454137 Hartree
74	RY*(7)C5	4504	0.000000951	1.714034187 Hartree
75	RY*(8)C5	4505	0.000000035	1.721171685 Hartree
76	RY*(9)C5	4506	0.000010006	2.173345210 Hartree
77	RY*(10)C5	4507	0.000008992	2.139396905 Hartree
78	RY*(1)H6	4508	0.000701412	0.604129180 Hartree
79	RY*(1)H7	4509	0.000914923	0.610235142 Hartree
80	RY*(1)H8	4510	0.001188760	0.614764050 Hartree
81	RY*(1)H9	4511	0.001457270	0.654766764 Hartree
82	RY*(1)H10	4512	0.001457270	0.654766764 Hartree
83	RY*(1)H11	4513	0.001777581	0.653156270 Hartree
84	RY*(1)H12	4514	0.001777581	0.653156270 Hartree
85	RY*(1)C13	4515	0.012689865	0.725112216 Hartree
86	RY*(2)C13	4516	0.004056477	2.025858602 Hartree
87	RY*(3)C13	4517	0.001787690	0.948496722 Hartree
88	RY*(4)C13	4518	0.001461651	1.085331439 Hartree
89	RY*(5)C13	4519	0.000223340	1.326601264 Hartree
90	RY*(6)C13	4520	0.000096740	2.695432985 Hartree
91	RY*(7)C13	4521	0.000019601	1.993453627 Hartree
92	RY*(8)C13	4522	0.000016497	3.340581742 Hartree
93	RY*(9)C13	4523	0.000002159	1.677493791 Hartree
94	RY*(10)C13	4524	0.000007524	2.235823530 Hartree
95	RY*(1)O14	4525	0.003472019	1.131821290 Hartree
96	RY*(2)O14	4526	0.000319961	1.629658788 Hartree
97	RY*(3)O14	4527	0.000079547	2.408907891 Hartree
98	RY*(4)O14	4528	0.000054766	1.091107834 Hartree
99	RY*(5)O14	4529	0.000020970	1.575731226 Hartree
100	RY*(6)O14	4530	0.000004414	2.939443630 Hartree
101	RY*(7)O14	4531	0.000003438	1.814633959 Hartree
102	RY*(8)O14	4532	0.000000223	1.742622219 Hartree
103	RY*(9)O14	4533	0.000004567	2.247027455 Hartree
104	RY*(10)O14	4534	0.000002101	1.929008738 Hartree
105	RY*(1)H15	4535	0.003415531	0.630449404 Hartree
106	RY*(1)H16	4536	0.001540371	0.646010509 Hartree
107	RY*(1)H17	4537	0.001540371	0.646010509 Hartree
108	BD*(1)C1-C2		0.011714922	0.385798448 Hartree
109	BD*(1)C1-C13		0.055590824	0.387692750 Hartree
110	BD*(1)C1-H16		0.012703783	0.432983603 Hartree
111	BD*(1)C1-H17		0.012703783	0.432983603 Hartree
112	BD*(1)C2-C3		0.009342409	0.386223995 Hartree
113	BD*(1)C2-H11		0.014755554	0.436601751 Hartree
114	BD*(1)C2-H12		0.014755554	0.436601751 Hartree
115	BD*(1)C3-C4		0.017648953	0.423423474 Hartree
116	BD*(1)C3-H9		0.015058520	0.440606628 Hartree
117	BD*(1)C3-H10		0.015058520	0.440606628 Hartree
118	BD*(1)C4-C5		0.007913543	0.681357487 Hartree
119	BD*(2)C4-C5		0.023360661	0.053284059 Hartree
120	BD*(1)C4-H8		0.016874360	0.470242095 Hartree
121	BD*(1)C5-H6		0.007058949	0.480269709 Hartree
122	BD*(1)C5-H7		0.010369243	0.472221442 Hartree
123	BD*(1)C13-O14		0.005019593	0.611182907 Hartree
124	BD*(2)C13-O14		0.040122787	0.009917287 Hartree
125	BD*(1)C13-H15		0.065853306	0.400207218 Hartree

THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669