WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C5H8O
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-270.569577922 Hartree
Dipole Moment	2.8580 Debye
Server	default (2765454)
CPU time	28.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	6.5871353	0.21972318263
b	3.3819818	0.11281076991
c	2.4226955	0.08081242324

Display Range		- / 106
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.13183 Hartree
2	-	2	-10.26845 Hartree
3	-	2	-10.19633 Hartree
4	-	2	-10.19613 Hartree
5	-	2	-10.19450 Hartree
6	-	2	-10.19449 Hartree
7	-	2	-1.03509 Hartree
8	-	2	-0.84014 Hartree
9	-	2	-0.72604 Hartree
10	-	2	-0.68310 Hartree
11	-	2	-0.58268 Hartree
12	-	2	-0.52860 Hartree
13	-	2	-0.49284 Hartree
14	-	2	-0.46207 Hartree
15	-	2	-0.43048 Hartree
16	-	2	-0.42064 Hartree
17	-	2	-0.40074 Hartree
18	-	2	-0.38418 Hartree
19	-	2	-0.35324 Hartree
20	-	2	-0.34742 Hartree
21	-	2	-0.33539 Hartree
22	-	2	-0.33492 Hartree
23	-	2	-0.23557 Hartree
24	-	0	-0.01672 Hartree
25	-	0	0.07422 Hartree
26	-	0	0.11135 Hartree
27	-	0	0.13042 Hartree
28	-	0	0.14486 Hartree
29	-	0	0.15381 Hartree
30	-	0	0.15750 Hartree
31	-	0	0.17210 Hartree
32	-	0	0.19495 Hartree
33	-	0	0.19570 Hartree
34	-	0	0.21888 Hartree
35	-	0	0.25767 Hartree
36	-	0	0.25959 Hartree
37	-	0	0.32384 Hartree
38	-	0	0.34222 Hartree
39	-	0	0.51636 Hartree
40	-	0	0.53249 Hartree
41	-	0	0.54498 Hartree
42	-	0	0.56426 Hartree
43	-	0	0.59438 Hartree
44	-	0	0.60515 Hartree
45	-	0	0.63546 Hartree
46	-	0	0.64059 Hartree
47	-	0	0.65727 Hartree
48	-	0	0.68249 Hartree
49	-	0	0.70547 Hartree
50	-	0	0.74044 Hartree
51	-	0	0.78266 Hartree
52	-	0	0.79907 Hartree
53	-	0	0.81561 Hartree
54	-	0	0.82631 Hartree
55	-	0	0.84357 Hartree
56	-	0	0.86122 Hartree
57	-	0	0.88305 Hartree
58	-	0	0.90034 Hartree
59	-	0	0.91950 Hartree
60	-	0	0.92101 Hartree
61	-	0	0.92497 Hartree
62	-	0	0.99892 Hartree
63	-	0	1.05120 Hartree
64	-	0	1.09690 Hartree
65	-	0	1.11186 Hartree
66	-	0	1.18103 Hartree
67	-	0	1.32606 Hartree
68	-	0	1.42479 Hartree
69	-	0	1.42576 Hartree
70	-	0	1.53368 Hartree
71	-	0	1.59202 Hartree
72	-	0	1.66965 Hartree
73	-	0	1.71566 Hartree
74	-	0	1.76005 Hartree
75	-	0	1.77041 Hartree
76	-	0	1.79679 Hartree
77	-	0	1.83015 Hartree
78	-	0	1.86071 Hartree
79	-	0	1.86570 Hartree
80	-	0	1.92536 Hartree
81	-	0	1.97355 Hartree
82	-	0	1.98478 Hartree
83	-	0	1.98967 Hartree
84	-	0	2.04967 Hartree
85	-	0	2.08518 Hartree
86	-	0	2.09706 Hartree
87	-	0	2.19925 Hartree
88	-	0	2.28322 Hartree
89	-	0	2.29648 Hartree
90	-	0	2.30105 Hartree
91	-	0	2.40573 Hartree
92	-	0	2.40692 Hartree
93	-	0	2.47204 Hartree
94	-	0	2.53035 Hartree
95	-	0	2.60501 Hartree
96	-	0	2.65981 Hartree
97	-	0	2.71371 Hartree
98	-	0	2.75887 Hartree
99	-	0	3.00227 Hartree
100	-	0	3.06115 Hartree
101	-	0	3.99888 Hartree
102	-	0	4.13999 Hartree
103	-	0	4.26359 Hartree
104	-	0	4.32719 Hartree
105	-	0	4.53830 Hartree
106	-	0	4.65152 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.46853
2	C	-0.56301
3	C	0.58929
4	C	-0.56301
5	C	-0.46853
6	H	0.24569
7	H	0.23266
8	H	0.26554
9	H	0.26132
10	O	-0.53663
11	H	0.26554
12	H	0.26132
13	H	0.24569
14	H	0.23266

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999327016	-10.062350365 Hartree
2	C1 Val(2S)	1.046960228	-0.254342324 Hartree
3	C1 Ryd(3S)	0.000523242	1.428372560 Hartree
4	C1 Ryd(4S)	0.000016626	4.230026308 Hartree
5	C1 Val(2p)	1.211119402	-0.091211280 Hartree
6	C1 Ryd(3p)	0.002485197	0.751690521 Hartree
7	C1 Val(2p)	1.084612475	-0.083073323 Hartree
8	C1 Ryd(3p)	0.002443513	0.664586342 Hartree
9	C1 Val(2p)	1.115052423	-0.084704707 Hartree
10	C1 Ryd(3p)	0.002394674	0.674408401 Hartree
11	C1 Ryd(3d)	0.000463117	2.040332486 Hartree
12	C1 Ryd(3d)	0.000392307	1.970301191 Hartree
13	C1 Ryd(3d)	0.000938779	2.108555350 Hartree
14	C1 Ryd(3d)	0.000987768	2.150539060 Hartree
15	C1 Ryd(3d)	0.000810925	2.198439011 Hartree
16	C2 Cor(1S)	1.999212264	-10.059832063 Hartree
17	C2 Val(2S)	1.072519850	-0.261610752 Hartree
18	C2 Ryd(3S)	0.000689921	1.425185478 Hartree
19	C2 Ryd(4S)	0.000023773	4.275512798 Hartree
20	C2 Val(2p)	1.248563792	-0.100671226 Hartree
21	C2 Ryd(3p)	0.002275621	0.831837554 Hartree
22	C2 Val(2p)	1.170741757	-0.096197398 Hartree
23	C2 Ryd(3p)	0.002346344	0.610466791 Hartree
24	C2 Val(2p)	1.060197256	-0.086634431 Hartree
25	C2 Ryd(3p)	0.003065293	0.647366636 Hartree
26	C2 Ryd(3d)	0.000666538	2.105926078 Hartree
27	C2 Ryd(3d)	0.000416198	1.909113958 Hartree
28	C2 Ryd(3d)	0.000877772	2.268517428 Hartree
29	C2 Ryd(3d)	0.000676424	2.102281810 Hartree
30	C2 Ryd(3d)	0.000740251	2.200629863 Hartree
31	C3 Cor(1S)	1.999342831	-10.139522350 Hartree
32	C3 Val(2S)	0.853845131	-0.168007301 Hartree
33	C3 Ryd(3S)	0.006944713	1.176491954 Hartree
34	C3 Ryd(4S)	0.000214376	3.853714493 Hartree
35	C3 Val(2p)	0.722022882	-0.107186243 Hartree
36	C3 Ryd(3p)	0.002395336	0.620611686 Hartree
37	C3 Val(2p)	0.994851072	-0.041930213 Hartree
38	C3 Ryd(3p)	0.003357062	0.793553843 Hartree
39	C3 Val(2p)	0.801967243	0.018597237 Hartree
40	C3 Ryd(3p)	0.019631091	0.802767958 Hartree
41	C3 Ryd(3d)	0.000395895	1.917338116 Hartree
42	C3 Ryd(3d)	0.001294935	2.266582180 Hartree
43	C3 Ryd(3d)	0.002943539	2.628743918 Hartree
44	C3 Ryd(3d)	0.000315881	2.171446671 Hartree
45	C3 Ryd(3d)	0.001188427	2.600992334 Hartree
46	C4 Cor(1S)	1.999212264	-10.059832063 Hartree
47	C4 Val(2S)	1.072519850	-0.261610752 Hartree
48	C4 Ryd(3S)	0.000689921	1.425185478 Hartree
49	C4 Ryd(4S)	0.000023773	4.275512798 Hartree
50	C4 Val(2p)	1.248563792	-0.100671226 Hartree
51	C4 Ryd(3p)	0.002275621	0.831837554 Hartree
52	C4 Val(2p)	1.170741757	-0.096197398 Hartree
53	C4 Ryd(3p)	0.002346344	0.610466791 Hartree
54	C4 Val(2p)	1.060197256	-0.086634431 Hartree
55	C4 Ryd(3p)	0.003065293	0.647366636 Hartree
56	C4 Ryd(3d)	0.000666538	2.105926078 Hartree
57	C4 Ryd(3d)	0.000416198	1.909113958 Hartree
58	C4 Ryd(3d)	0.000877772	2.268517428 Hartree
59	C4 Ryd(3d)	0.000676424	2.102281810 Hartree
60	C4 Ryd(3d)	0.000740251	2.200629863 Hartree
61	C5 Cor(1S)	1.999327016	-10.062350365 Hartree
62	C5 Val(2S)	1.046960228	-0.254342324 Hartree
63	C5 Ryd(3S)	0.000523242	1.428372560 Hartree
64	C5 Ryd(4S)	0.000016626	4.230026308 Hartree
65	C5 Val(2p)	1.211119402	-0.091211280 Hartree
66	C5 Ryd(3p)	0.002485197	0.751690521 Hartree
67	C5 Val(2p)	1.084612475	-0.083073323 Hartree
68	C5 Ryd(3p)	0.002443513	0.664586342 Hartree
69	C5 Val(2p)	1.115052423	-0.084704707 Hartree
70	C5 Ryd(3p)	0.002394674	0.674408401 Hartree
71	C5 Ryd(3d)	0.000463117	2.040332486 Hartree
72	C5 Ryd(3d)	0.000392307	1.970301191 Hartree
73	C5 Ryd(3d)	0.000938779	2.108555350 Hartree
74	C5 Ryd(3d)	0.000987768	2.150539060 Hartree
75	C5 Ryd(3d)	0.000810925	2.198439011 Hartree
76	H6 Val(1S)	0.753365895	0.079242755 Hartree
77	H6 Ryd(2S)	0.000941103	0.634150906 Hartree
78	H7 Val(1S)	0.765849353	0.068185278 Hartree
79	H7 Ryd(2S)	0.001488109	0.655557149 Hartree
80	H8 Val(1S)	0.733409284	0.078610289 Hartree
81	H8 Ryd(2S)	0.001052561	0.640929166 Hartree
82	H9 Val(1S)	0.737493929	0.065605683 Hartree
83	H9 Ryd(2S)	0.001190150	0.653692073 Hartree
84	O10 Cor(1S)	1.999786535	-18.856497582 Hartree
85	O10 Val(2S)	1.686422540	-0.879367367 Hartree
86	O10 Ryd(3S)	0.000769001	1.920779855 Hartree
87	O10 Ryd(4S)	0.000053436	3.534927468 Hartree
88	O10 Val(2p)	1.343118902	-0.230888188 Hartree
89	O10 Ryd(3p)	0.000253474	1.052968052 Hartree
90	O10 Val(2p)	1.876178023	-0.245269701 Hartree
91	O10 Ryd(3p)	0.003341555	1.161269184 Hartree
92	O10 Val(2p)	1.611952804	-0.301489048 Hartree
93	O10 Ryd(3p)	0.000263014	1.281161540 Hartree
94	O10 Ryd(3d)	0.000011076	1.815991001 Hartree
95	O10 Ryd(3d)	0.004417049	1.890581500 Hartree
96	O10 Ryd(3d)	0.004170088	2.035415548 Hartree
97	O10 Ryd(3d)	0.000030759	1.841101628 Hartree
98	O10 Ryd(3d)	0.005859074	2.580348283 Hartree
99	H11 Val(1S)	0.733409284	0.078610289 Hartree
100	H11 Ryd(2S)	0.001052561	0.640929166 Hartree
101	H12 Val(1S)	0.737493929	0.065605683 Hartree
102	H12 Ryd(2S)	0.001190150	0.653692073 Hartree
103	H13 Val(1S)	0.753365895	0.079242755 Hartree
104	H13 Ryd(2S)	0.000941103	0.634150906 Hartree
105	H14 Val(1S)	0.765849353	0.068185278 Hartree
106	H14 Ryd(2S)	0.001488109	0.655557149 Hartree

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.18%)p2.82(73.77%)d0.00(0.05%)	0.990034757	-0.107200658 Hartree
2	BD(1)C2(C1) 2s(26.58%)p2.76(73.38%)d0.00(0.04%)	1.003323763	-0.106389090 Hartree
3	BD(1)C1(C5) 1s(26.40%)p2.79(73.56%)d0.00(0.04%)	0.999248273	-0.107421066 Hartree
4	BD(1)C5(C1) 5s(26.40%)p2.79(73.56%)d0.00(0.04%)	0.999248273	-0.107421066 Hartree
5	BD(1)C1(H13) 1s(24.45%)p3.09(75.49%)d0.00(0.06%)	1.243458741	-0.142858592 Hartree
6	BD(1)H13(C1) 13s(100.00%)	0.753364160	0.080102422 Hartree
7	BD(1)C1(H14) 1s(22.91%)p3.36(77.03%)d0.00(0.07%)	1.230424402	-0.140106067 Hartree
8	BD(1)H14(C1) 14s(100.00%)	0.765844516	0.069609774 Hartree
9	BD(1)C2(C3) 2s(25.40%)p2.93(74.54%)d0.00(0.05%)	1.066514296	-0.122547153 Hartree
10	BD(1)C3(C2) 3s(34.33%)p1.91(65.62%)d0.00(0.05%)	0.987705988	-0.104513672 Hartree
11	BD(1)C2(H11) 2s(24.73%)p3.04(75.22%)d0.00(0.05%)	1.250961651	-0.150887308 Hartree
12	BD(1)H11(C2) 11s(100.00%)	0.733408384	0.079243930 Hartree
13	BD(1)C2(H12) 2s(23.23%)p3.30(76.71%)d0.00(0.06%)	1.236233284	-0.149874840 Hartree
14	BD(1)H12(C2) 12s(100.00%)	0.737491578	0.066626771 Hartree
15	BD(1)C3(C4) 3s(34.33%)p1.91(65.62%)d0.00(0.05%)	0.987705988	-0.104513672 Hartree
16	BD(1)C4(C3) 4s(25.40%)p2.93(74.54%)d0.00(0.05%)	1.066514296	-0.122547153 Hartree
17	BD(1)C3(O10) 3s(31.22%)p2.20(68.66%)d0.00(0.11%)	0.683445394	0.047393508 Hartree
18	BD(1)O10(C3) 10s(44.62%)p1.23(55.02%)d0.01(0.35%)	1.327332510	-0.511298811 Hartree
19	BD(2)C3(O10) 3s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.722848662	-0.106471961 Hartree
20	BD(2)O10(C3) 10s(0.00%)p1.00(99.67%)d0.00(0.33%)	1.347587040	-0.231683140 Hartree
21	BD(1)C4(C5) 4s(26.58%)p2.76(73.38%)d0.00(0.04%)	1.003323763	-0.106389090 Hartree
22	BD(1)C5(C4) 5s(26.18%)p2.82(73.77%)d0.00(0.05%)	0.990034757	-0.107200658 Hartree
23	BD(1)C4(H8) 4s(24.73%)p3.04(75.22%)d0.00(0.05%)	1.250961651	-0.150887308 Hartree
24	BD(1)H8(C4) 8s(100.00%)	0.733408384	0.079243930 Hartree
25	BD(1)C4(H9) 4s(23.23%)p3.30(76.71%)d0.00(0.06%)	1.236233284	-0.149874840 Hartree
26	BD(1)H9(C4) 9s(100.00%)	0.737491578	0.066626771 Hartree
27	BD(1)C5(H6) 5s(24.45%)p3.09(75.49%)d0.00(0.06%)	1.243458741	-0.142858592 Hartree
28	BD(1)H6(C5) 6s(100.00%)	0.753364160	0.080102422 Hartree
29	BD(1)C5(H7) 5s(22.91%)p3.36(77.03%)d0.00(0.07%)	1.230424402	-0.140106067 Hartree
30	BD(1)H7(C5) 7s(100.00%)	0.765844516	0.069609774 Hartree
31	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999328352	-10.062171419 Hartree
32	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999213100	-10.059974988 Hartree
33	CR(1)C3 s(100.00%)	1.999342572	-10.139646386 Hartree
34	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999213100	-10.059974988 Hartree
35	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999328352	-10.062171419 Hartree
36	CR(1)O10 s(100.00%)p0.00(0.00%)	1.999784652	-18.857936006 Hartree
37	LP(1)O10 s(55.34%)p0.81(44.61%)d0.00(0.05%)	1.977278255	-0.663782249 Hartree
38	LP(2)O10 s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.880721184	-0.248283125 Hartree
39	RY*(1)C1 s(1.75%)p48.94(85.79%)d7.11(12.46%)	0.003064745	1.136443340 Hartree
40	RY*(2)C1 s(0.60%)p99.99(69.59%)d49.99(29.81%)	0.001296689	1.028783977 Hartree
41	RY*(3)C1 s(0.03%)p99.99(94.98%)d99.99(4.99%)	0.000934694	0.674804222 Hartree
42	RY*(4)C1 s(88.13%)p0.02(1.92%)d0.11(9.95%)	0.000331538	1.563104127 Hartree
43	RY*(5)C1 s(6.29%)p0.47(2.96%)d14.44(90.75%)	0.000239992	1.819502602 Hartree
44	RY*(6)C1 s(1.27%)p5.90(7.47%)d72.09(91.26%)	0.000078152	2.126111351 Hartree
45	RY*(7)C1 s(4.41%)p5.01(22.11%)d16.66(73.48%)	0.000065262	1.853390254 Hartree
46	RY*(8)C1 s(95.45%)p0.02(1.85%)d0.03(2.69%)	0.000002282	4.017715860 Hartree
47	RY*(9)C1 s(1.99%)p6.05(12.02%)d43.27(86.00%)	0.000011030	1.935380170 Hartree
48	RY*(10)C1 s(0.16%)p9.00(1.46%)d99.99(98.38%)	0.000008783	2.046091129 Hartree
49	RY*(1)C2 s(1.67%)p53.49(89.56%)d5.24(8.77%)	0.002785153	0.911449459 Hartree
50	RY*(2)C2 s(8.54%)p9.84(84.09%)d0.86(7.37%)	0.001765789	0.921280503 Hartree
51	RY*(3)C2 s(7.93%)p10.19(80.76%)d1.43(11.31%)	0.001401605	0.905431858 Hartree
52	RY*(4)C2 s(53.93%)p0.15(8.20%)d0.70(37.87%)	0.000430779	1.639532999 Hartree
53	RY*(5)C2 s(1.20%)p1.31(1.57%)d81.33(97.24%)	0.000188290	1.860194153 Hartree
54	RY*(6)C2 s(33.39%)p0.35(11.57%)d1.65(55.03%)	0.000110357	2.028095486 Hartree
55	RY*(7)C2 s(0.56%)p13.58(7.61%)d99.99(91.83%)	0.000048963	2.157420375 Hartree
56	RY*(8)C2 s(0.79%)p11.94(9.39%)d99.99(89.82%)	0.000023720	1.975524912 Hartree
57	RY*(9)C2 s(91.02%)p0.03(2.96%)d0.07(6.03%)	0.000003607	3.897844146 Hartree
58	RY*(10)C2 s(1.02%)p4.35(4.44%)d92.46(94.53%)	0.000008696	2.064792014 Hartree
59	RY*(1)C3 s(18.52%)p4.40(81.38%)d0.01(0.11%)	0.018045342	0.760014781 Hartree
60	RY*(2)C3 s(0.00%)p1.00(56.95%)d0.76(43.05%)	0.005285607	1.558334174 Hartree
61	RY*(3)C3 s(0.00%)p1.00(77.66%)d0.29(22.34%)	0.002807327	0.967933541 Hartree
62	RY*(4)C3 s(64.72%)p0.19(12.23%)d0.36(23.05%)	0.001715114	1.432895112 Hartree
63	RY*(5)C3 s(0.00%)p1.00(43.14%)d1.32(56.86%)	0.001025334	1.856718647 Hartree
64	RY*(6)C3 s(0.32%)p0.18(0.06%)d99.99(99.62%)	0.000401689	1.931646335 Hartree
65	RY*(7)C3 s(35.21%)p0.06(1.96%)d1.78(62.82%)	0.000304197	2.224522876 Hartree
66	RY*(8)C3 s(67.07%)p0.06(4.11%)d0.43(28.82%)	0.000062920	3.791110278 Hartree
67	RY*(9)C3 s(14.27%)p0.02(0.27%)d5.99(85.45%)	0.000007476	2.359634589 Hartree
68	RY*(10)C3 s(0.00%)p1.00(22.49%)d3.45(77.51%)	0.000006803	1.919136133 Hartree
69	RY*(1)C4 s(1.67%)p53.49(89.56%)d5.24(8.77%)	0.002785153	0.911449459 Hartree
70	RY*(2)C4 s(8.54%)p9.84(84.09%)d0.86(7.37%)	0.001765789	0.921280503 Hartree
71	RY*(3)C4 s(7.93%)p10.19(80.76%)d1.43(11.31%)	0.001401605	0.905431858 Hartree
72	RY*(4)C4 s(53.93%)p0.15(8.20%)d0.70(37.87%)	0.000430779	1.639532999 Hartree
73	RY*(5)C4 s(1.20%)p1.31(1.57%)d81.33(97.24%)	0.000188290	1.860194153 Hartree
74	RY*(6)C4 s(33.39%)p0.35(11.57%)d1.65(55.03%)	0.000110357	2.028095487 Hartree
75	RY*(7)C4 s(0.56%)p13.58(7.61%)d99.99(91.83%)	0.000048963	2.157420375 Hartree
76	RY*(8)C4 s(0.79%)p11.94(9.39%)d99.99(89.82%)	0.000023720	1.975524912 Hartree
77	RY*(9)C4 s(91.02%)p0.03(2.96%)d0.07(6.03%)	0.000003607	3.897844146 Hartree
78	RY*(10)C4 s(1.02%)p4.35(4.44%)d92.46(94.53%)	0.000008696	2.064792014 Hartree
79	RY*(1)C5 s(1.75%)p48.94(85.79%)d7.11(12.46%)	0.003064745	1.136443340 Hartree
80	RY*(2)C5 s(0.60%)p99.99(69.59%)d49.99(29.81%)	0.001296689	1.028783977 Hartree
81	RY*(3)C5 s(0.03%)p99.99(94.98%)d99.99(4.99%)	0.000934694	0.674804222 Hartree
82	RY*(4)C5 s(88.13%)p0.02(1.92%)d0.11(9.95%)	0.000331538	1.563104127 Hartree
83	RY*(5)C5 s(6.29%)p0.47(2.96%)d14.44(90.75%)	0.000239992	1.819502602 Hartree
84	RY*(6)C5 s(1.27%)p5.90(7.47%)d72.09(91.26%)	0.000078152	2.126111351 Hartree
85	RY*(7)C5 s(4.41%)p5.01(22.11%)d16.66(73.48%)	0.000065262	1.853390254 Hartree
86	RY*(8)C5 s(95.45%)p0.02(1.85%)d0.03(2.69%)	0.000002282	4.017715860 Hartree
87	RY*(9)C5 s(1.99%)p6.05(12.02%)d43.27(86.00%)	0.000011030	1.935380170 Hartree
88	RY*(10)C5 s(0.16%)p9.00(1.46%)d99.99(98.38%)	0.000008783	2.046091129 Hartree
89	RY*(1)H6 s(100.00%)	0.000942838	0.633291240 Hartree
90	RY*(1)H7 s(100.00%)	0.001492946	0.654132652 Hartree
91	RY*(1)H8 s(100.00%)	0.001053462	0.640295524 Hartree
92	RY*(1)H9 s(100.00%)	0.001192500	0.652670985 Hartree
93	RY*(1)O10 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.003073104	1.156822063 Hartree
94	RY*(2)O10 s(76.69%)p0.27(20.74%)d0.03(2.57%)	0.000547938	2.125946407 Hartree
95	RY*(3)O10 s(31.02%)p0.04(1.39%)d2.18(67.59%)	0.000133903	2.710245093 Hartree
96	RY*(4)O10 s(0.00%)p1.00(94.69%)d0.06(5.31%)	0.000067120	1.058251331 Hartree
97	RY*(5)O10 s(38.39%)p1.58(60.53%)d0.03(1.08%)	0.000053113	1.259979849 Hartree
98	RY*(6)O10 s(0.00%)p1.00(1.26%)d78.61(98.74%)	0.000029717	2.028640182 Hartree
99	RY*(7)O10 s(0.00%)p1.00(4.62%)d20.66(95.38%)	0.000000926	1.900329084 Hartree
100	RY*(8)O10 s(52.82%)p0.33(17.63%)d0.56(29.55%)	0.000004732	3.194613619 Hartree
101	RY*(9)O10 s(0.75%)p0.00(0.00%)d99.99(99.24%)	0.000003067	1.861037950 Hartree
102	RY*(10)O10 s(0.37%)p0.22(0.08%)d99.99(99.56%)	0.000010069	1.818149926 Hartree
103	RY*(1)H11 s(100.00%)	0.001053462	0.640295524 Hartree
104	RY*(1)H12 s(100.00%)	0.001192500	0.652670985 Hartree
105	RY*(1)H13 s(100.00%)	0.000942838	0.633291240 Hartree
106	RY*(1)H14 s(100.00%)	0.001492946	0.654132652 Hartree

Display Range		- / 106
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	216, 217	1.982763232	-0.589687701 Hartree
2	BD(1)C1-C5	218, 219	1.984385990	-0.587401788 Hartree
3	BD(1)C1-H13	220, 221	1.985754762	-0.493678851 Hartree
4	BD(1)C1-H14	222, 223	1.982522232	-0.489083500 Hartree
5	BD(1)C2-C3	224, 225	1.986607341	-0.622530565 Hartree
6	BD(1)C2-H11	226, 227	1.975132719	-0.498435944 Hartree
7	BD(1)C2-H12	228, 229	1.962010782	-0.497235736 Hartree
8	BD(1)C3-C4	230, 231	1.986607340	-0.622530565 Hartree
9	BD(1)C3-O10	232, 233	1.997510539	-1.089263311 Hartree
10	BD(2)C3-O10	234, 235	1.989440481	-0.368200469 Hartree
11	BD(1)C4-C5	236, 237	1.982763232	-0.589687700 Hartree
12	BD(1)C4-H8	238, 239	1.975132720	-0.498435944 Hartree
13	BD(1)C4-H9	240, 241	1.962010782	-0.497235736 Hartree
14	BD(1)C5-H6	242, 243	1.985754761	-0.493678851 Hartree
15	BD(1)C5-H7	244, 245	1.982522232	-0.489083500 Hartree
16	CR(1)C1	246	1.999328352	-10.062171419 Hartree
17	CR(1)C2	247	1.999213100	-10.059974988 Hartree
18	CR(1)C3	248	1.999342572	-10.139646386 Hartree
19	CR(1)C4	249	1.999213100	-10.059974988 Hartree
20	CR(1)C5	250	1.999328352	-10.062171419 Hartree
21	CR(1)O10	251	1.999784651	-18.857935996 Hartree
22	LP(1)O10	252	1.977278254	-0.663782249 Hartree
23	LP(2)O10	253	1.880721183	-0.248283125 Hartree
24	RY*(1)C1	254	0.003064745	1.136443340 Hartree
25	RY*(2)C1	255	0.001296689	1.028783977 Hartree
26	RY*(3)C1	256	0.000934694	0.674804222 Hartree
27	RY*(4)C1	257	0.000331538	1.563104127 Hartree
28	RY*(5)C1	258	0.000239992	1.819502602 Hartree
29	RY*(6)C1	259	0.000078152	2.126111351 Hartree
30	RY*(7)C1	260	0.000065262	1.853390254 Hartree
31	RY*(8)C1	261	0.000002282	4.017715860 Hartree
32	RY*(9)C1	262	0.000011030	1.935380170 Hartree
33	RY*(10)C1	263	0.000008783	2.046091129 Hartree
34	RY*(1)C2	264	0.002785153	0.911449459 Hartree
35	RY*(2)C2	265	0.001765789	0.921280503 Hartree
36	RY*(3)C2	266	0.001401605	0.905431858 Hartree
37	RY*(4)C2	267	0.000430779	1.639532999 Hartree
38	RY*(5)C2	268	0.000188290	1.860194153 Hartree
39	RY*(6)C2	269	0.000110357	2.028095486 Hartree
40	RY*(7)C2	270	0.000048963	2.157420375 Hartree
41	RY*(8)C2	271	0.000023720	1.975524912 Hartree
42	RY*(9)C2	272	0.000003607	3.897844146 Hartree
43	RY*(10)C2	273	0.000008696	2.064792014 Hartree
44	RY*(1)C3	274	0.018045342	0.760014781 Hartree
45	RY*(2)C3	275	0.005285607	1.558334174 Hartree
46	RY*(3)C3	276	0.002807327	0.967933541 Hartree
47	RY*(4)C3	277	0.001715114	1.432895112 Hartree
48	RY*(5)C3	278	0.001025334	1.856718647 Hartree
49	RY*(6)C3	279	0.000401689	1.931646335 Hartree
50	RY*(7)C3	280	0.000304197	2.224522876 Hartree
51	RY*(8)C3	281	0.000062920	3.791110278 Hartree
52	RY*(9)C3	282	0.000007476	2.359634589 Hartree
53	RY*(10)C3	283	0.000006803	1.919136133 Hartree
54	RY*(1)C4	284	0.002785153	0.911449459 Hartree
55	RY*(2)C4	285	0.001765789	0.921280503 Hartree
56	RY*(3)C4	286	0.001401605	0.905431858 Hartree
57	RY*(4)C4	287	0.000430779	1.639532999 Hartree
58	RY*(5)C4	288	0.000188290	1.860194153 Hartree
59	RY*(6)C4	289	0.000110357	2.028095487 Hartree
60	RY*(7)C4	290	0.000048963	2.157420375 Hartree
61	RY*(8)C4	291	0.000023720	1.975524912 Hartree
62	RY*(9)C4	292	0.000003607	3.897844146 Hartree
63	RY*(10)C4	293	0.000008696	2.064792014 Hartree
64	RY*(1)C5	294	0.003064745	1.136443340 Hartree
65	RY*(2)C5	295	0.001296689	1.028783977 Hartree
66	RY*(3)C5	296	0.000934694	0.674804222 Hartree
67	RY*(4)C5	297	0.000331538	1.563104127 Hartree
68	RY*(5)C5	298	0.000239992	1.819502602 Hartree
69	RY*(6)C5	299	0.000078152	2.126111351 Hartree
70	RY*(7)C5	300	0.000065262	1.853390254 Hartree
71	RY*(8)C5	301	0.000002282	4.017715860 Hartree
72	RY*(9)C5	302	0.000011030	1.935380170 Hartree
73	RY*(10)C5	303	0.000008783	2.046091129 Hartree
74	RY*(1)H6	304	0.000942838	0.633291240 Hartree
75	RY*(1)H7	305	0.001492946	0.654132652 Hartree
76	RY*(1)H8	306	0.001053462	0.640295524 Hartree
77	RY*(1)H9	307	0.001192500	0.652670985 Hartree
78	RY*(1)O10	308	0.003073104	1.156822063 Hartree
79	RY*(2)O10	309	0.000547938	2.125946407 Hartree
80	RY*(3)O10	310	0.000133903	2.710245093 Hartree
81	RY*(4)O10	311	0.000067120	1.058251331 Hartree
82	RY*(5)O10	312	0.000053113	1.259979849 Hartree
83	RY*(6)O10	313	0.000029717	2.028640182 Hartree
84	RY*(7)O10	314	0.000000926	1.900329084 Hartree
85	RY*(8)O10	315	0.000004732	3.194613619 Hartree
86	RY*(9)O10	316	0.000003067	1.861037950 Hartree
87	RY*(10)O10	317	0.000010069	1.818149926 Hartree
88	RY*(1)H11	318	0.001053462	0.640295524 Hartree
89	RY*(1)H12	319	0.001192500	0.652670985 Hartree
90	RY*(1)H13	320	0.000942838	0.633291240 Hartree
91	RY*(1)H14	321	0.001492946	0.654132652 Hartree
92	BD*(1)C1-C2		0.010595287	0.376097952 Hartree
93	BD*(1)C1-C5		0.014110556	0.372559656 Hartree
94	BD*(1)C1-H13		0.011068139	0.430922681 Hartree
95	BD*(1)C1-H14		0.013746685	0.418587207 Hartree
96	BD*(1)C2-C3		0.067612942	0.395469741 Hartree
97	BD*(1)C2-H11		0.009237316	0.426792566 Hartree
98	BD*(1)C2-H12		0.011714080	0.413987666 Hartree
99	BD*(1)C3-C4		0.067612942	0.395469740 Hartree
100	BD*(1)C3-O10		0.013267365	0.625358008 Hartree
101	BD*(2)C3-O10		0.080995221	0.030045368 Hartree
102	BD*(1)C4-C5		0.010595287	0.376097952 Hartree
103	BD*(1)C4-H8		0.009237316	0.426792566 Hartree
104	BD*(1)C4-H9		0.011714080	0.413987666 Hartree
105	BD*(1)C5-H6		0.011068139	0.430922681 Hartree
106	BD*(1)C5-H7		0.013746685	0.418587207 Hartree

WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER