WebMO Job Summary

Quantity	Value
Route	#N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H6O3
Symmetry	C2
Basis	6-31G(d)
RM062X Energy	-381.566636619 Hartree
Dipole Moment	3.8920 Debye
Server	batch (203475)
CPU time	73.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.5298454	0.18445578774
b	1.8265016	0.06092553536
c	1.5198202	0.05069574499

Atom	Symbol	Charge
1	C	-0.562278
2	C	0.610503
3	O	-0.514160
4	C	0.610503
5	C	-0.562278
6	H	0.206770
7	H	0.202833
8	H	0.206197
9	O	-0.406945
10	O	-0.406945
11	H	0.206770
12	H	0.202833
13	H	0.206197

Display Range		- / 117
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.70001 Hartree
2	-	2	-19.64690 Hartree
3	-	2	-19.64690 Hartree
4	-	2	-10.69809 Hartree
5	-	2	-10.69808 Hartree
6	-	2	-10.56493 Hartree
7	-	2	-10.56493 Hartree
8	-	2	-1.25932 Hartree
9	-	2	-1.18700 Hartree
10	-	2	-1.14561 Hartree
11	-	2	-0.88436 Hartree
12	-	2	-0.84802 Hartree
13	-	2	-0.73878 Hartree
14	-	2	-0.60250 Hartree
15	-	2	-0.58675 Hartree
16	-	2	-0.58318 Hartree
17	-	2	-0.56849 Hartree
18	-	2	-0.52563 Hartree
19	-	2	-0.52001 Hartree
20	-	2	-0.49950 Hartree
21	-	2	-0.48161 Hartree
22	-	2	-0.47416 Hartree
23	-	2	-0.46310 Hartree
24	-	2	-0.43997 Hartree
25	-	2	-0.39270 Hartree
26	-	2	-0.37403 Hartree
27	-	2	-0.34388 Hartree
28	-	0	0.02294 Hartree
29	-	0	0.07015 Hartree
30	-	0	0.14558 Hartree
31	-	0	0.15763 Hartree
32	-	0	0.18121 Hartree
33	-	0	0.19687 Hartree
34	-	0	0.20866 Hartree
35	-	0	0.21136 Hartree
36	-	0	0.23139 Hartree
37	-	0	0.26971 Hartree
38	-	0	0.31531 Hartree
39	-	0	0.33902 Hartree
40	-	0	0.34533 Hartree
41	-	0	0.41155 Hartree
42	-	0	0.54658 Hartree
43	-	0	0.57391 Hartree
44	-	0	0.57721 Hartree
45	-	0	0.59723 Hartree
46	-	0	0.61599 Hartree
47	-	0	0.62544 Hartree
48	-	0	0.63852 Hartree
49	-	0	0.65167 Hartree
50	-	0	0.69874 Hartree
51	-	0	0.74922 Hartree
52	-	0	0.75203 Hartree
53	-	0	0.79365 Hartree
54	-	0	0.84710 Hartree
55	-	0	0.87555 Hartree
56	-	0	0.89853 Hartree
57	-	0	0.90882 Hartree
58	-	0	0.91085 Hartree
59	-	0	0.94460 Hartree
60	-	0	0.95954 Hartree
61	-	0	0.97005 Hartree
62	-	0	0.99839 Hartree
63	-	0	1.01258 Hartree
64	-	0	1.03313 Hartree
65	-	0	1.06209 Hartree
66	-	0	1.11894 Hartree
67	-	0	1.14683 Hartree
68	-	0	1.17564 Hartree
69	-	0	1.20319 Hartree
70	-	0	1.22974 Hartree
71	-	0	1.27229 Hartree
72	-	0	1.43314 Hartree
73	-	0	1.44383 Hartree
74	-	0	1.44957 Hartree
75	-	0	1.53729 Hartree
76	-	0	1.59272 Hartree
77	-	0	1.61350 Hartree
78	-	0	1.67322 Hartree
79	-	0	1.68406 Hartree
80	-	0	1.75944 Hartree
81	-	0	1.80655 Hartree
82	-	0	1.82444 Hartree
83	-	0	1.83882 Hartree
84	-	0	1.84830 Hartree
85	-	0	1.89134 Hartree
86	-	0	1.94257 Hartree
87	-	0	1.94340 Hartree
88	-	0	1.97310 Hartree
89	-	0	1.98615 Hartree
90	-	0	2.03219 Hartree
91	-	0	2.09073 Hartree
92	-	0	2.10034 Hartree
93	-	0	2.22501 Hartree
94	-	0	2.24411 Hartree
95	-	0	2.24784 Hartree
96	-	0	2.26945 Hartree
97	-	0	2.41078 Hartree
98	-	0	2.42020 Hartree
99	-	0	2.44933 Hartree
100	-	0	2.48333 Hartree
101	-	0	2.57277 Hartree
102	-	0	2.61798 Hartree
103	-	0	2.64437 Hartree
104	-	0	2.78938 Hartree
105	-	0	2.83593 Hartree
106	-	0	2.89835 Hartree
107	-	0	3.00972 Hartree
108	-	0	3.02526 Hartree
109	-	0	3.09150 Hartree
110	-	0	3.26284 Hartree
111	-	0	4.01546 Hartree
112	-	0	4.07041 Hartree
113	-	0	4.12342 Hartree
114	-	0	4.17402 Hartree
115	-	0	4.26947 Hartree
116	-	0	4.41999 Hartree
117	-	0	4.54919 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.79985
2	C	0.85508
3	O	-0.63477
4	C	0.85508
5	C	-0.79985
6	H	0.26749
7	H	0.26638
8	H	0.26827
9	O	-0.53999
10	O	-0.53999
11	H	0.26749
12	H	0.26638
13	H	0.26827

Display Range		- / 117
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994991	-10.564886743 Hartree
2	C1 Val(2s)	1.140429565	-0.247935255 Hartree
3	C1 Ryd(3s)	0.000254760	1.351458758 Hartree
4	C1 Ryd(4s)	0.000022958	4.234857872 Hartree
5	C1 Val(2p)	1.261759609	-0.132431124 Hartree
6	C1 Ryd(3p)	0.000589506	0.661769920 Hartree
7	C1 Val(2p)	1.168234061	-0.117678231 Hartree
8	C1 Ryd(3p)	0.001337663	0.629000124 Hartree
9	C1 Val(2p)	1.222167563	-0.123521726 Hartree
10	C1 Ryd(3p)	0.001107077	0.651061733 Hartree
11	C1 Ryd(3d)	0.000357929	1.883948353 Hartree
12	C1 Ryd(3d)	0.000713095	2.055083979 Hartree
13	C1 Ryd(3d)	0.001048220	2.177087757 Hartree
14	C1 Ryd(3d)	0.001185367	2.206746624 Hartree
15	C1 Ryd(3d)	0.000644718	2.072947221 Hartree
16	C2 Cor(1s)	1.999996077	-10.698053054 Hartree
17	C2 Val(2s)	0.795096064	-0.128828044 Hartree
18	C2 Ryd(3s)	0.004376284	1.326363641 Hartree
19	C2 Ryd(4s)	0.000341336	3.483260035 Hartree
20	C2 Val(2p)	0.748130164	-0.097506826 Hartree
21	C2 Ryd(3p)	0.004364577	0.636337240 Hartree
22	C2 Val(2p)	0.801714961	-0.011663607 Hartree
23	C2 Ryd(3p)	0.004851412	0.834168269 Hartree
24	C2 Val(2p)	0.756467576	0.047233494 Hartree
25	C2 Ryd(3p)	0.018779284	0.766034669 Hartree
26	C2 Ryd(3d)	0.001600453	2.043385722 Hartree
27	C2 Ryd(3d)	0.001869222	2.331519837 Hartree
28	C2 Ryd(3d)	0.004094928	2.537813424 Hartree
29	C2 Ryd(3d)	0.001217335	2.251201383 Hartree
30	C2 Ryd(3d)	0.002023066	2.419486092 Hartree
31	O3 Cor(1s)	1.999998875	-19.699967066 Hartree
32	O3 Val(2s)	1.628802916	-0.831134328 Hartree
33	O3 Ryd(3s)	0.001977372	1.775322935 Hartree
34	O3 Ryd(4s)	0.000048902	3.929316477 Hartree
35	O3 Val(2p)	1.774856962	-0.405602818 Hartree
36	O3 Ryd(3p)	0.001275136	1.146250740 Hartree
37	O3 Val(2p)	1.449899244	-0.365854002 Hartree
38	O3 Ryd(3p)	0.001491495	1.565402877 Hartree
39	O3 Val(2p)	1.767093914	-0.419637580 Hartree
40	O3 Ryd(3p)	0.001369462	1.264148212 Hartree
41	O3 Ryd(3d)	0.000294238	2.079128771 Hartree
42	O3 Ryd(3d)	0.001998093	1.973445786 Hartree
43	O3 Ryd(3d)	0.002758164	2.520954177 Hartree
44	O3 Ryd(3d)	0.000806306	2.293065882 Hartree
45	O3 Ryd(3d)	0.002102975	2.042511290 Hartree
46	C4 Cor(1s)	1.999996077	-10.698053054 Hartree
47	C4 Val(2s)	0.795096064	-0.128828044 Hartree
48	C4 Ryd(3s)	0.004376284	1.326363641 Hartree
49	C4 Ryd(4s)	0.000341336	3.483260035 Hartree
50	C4 Val(2p)	0.748130164	-0.097506826 Hartree
51	C4 Ryd(3p)	0.004364577	0.636337240 Hartree
52	C4 Val(2p)	0.801714961	-0.011663607 Hartree
53	C4 Ryd(3p)	0.004851412	0.834168269 Hartree
54	C4 Val(2p)	0.756467576	0.047233494 Hartree
55	C4 Ryd(3p)	0.018779284	0.766034669 Hartree
56	C4 Ryd(3d)	0.001600453	2.043385722 Hartree
57	C4 Ryd(3d)	0.001869222	2.331519837 Hartree
58	C4 Ryd(3d)	0.004094928	2.537813424 Hartree
59	C4 Ryd(3d)	0.001217335	2.251201383 Hartree
60	C4 Ryd(3d)	0.002023066	2.419486092 Hartree
61	C5 Cor(1s)	1.999994991	-10.564886743 Hartree
62	C5 Val(2s)	1.140429565	-0.247935255 Hartree
63	C5 Ryd(3s)	0.000254760	1.351458758 Hartree
64	C5 Ryd(4s)	0.000022958	4.234857872 Hartree
65	C5 Val(2p)	1.261759609	-0.132431124 Hartree
66	C5 Ryd(3p)	0.000589506	0.661769920 Hartree
67	C5 Val(2p)	1.168234061	-0.117678231 Hartree
68	C5 Ryd(3p)	0.001337663	0.629000124 Hartree
69	C5 Val(2p)	1.222167563	-0.123521726 Hartree
70	C5 Ryd(3p)	0.001107077	0.651061733 Hartree
71	C5 Ryd(3d)	0.000357929	1.883948353 Hartree
72	C5 Ryd(3d)	0.000713095	2.055083979 Hartree
73	C5 Ryd(3d)	0.001048220	2.177087757 Hartree
74	C5 Ryd(3d)	0.001185367	2.206746624 Hartree
75	C5 Ryd(3d)	0.000644718	2.072947221 Hartree
76	H6 Val(1s)	0.731789836	0.118515654 Hartree
77	H6 Ryd(2s)	0.000722084	0.682646580 Hartree
78	H7 Val(1s)	0.733002625	0.101210706 Hartree
79	H7 Ryd(2s)	0.000615105	0.683160404 Hartree
80	H8 Val(1s)	0.731108484	0.100943228 Hartree
81	H8 Ryd(2s)	0.000619811	0.683455579 Hartree
82	O9 Cor(1s)	1.999998415	-19.646642300 Hartree
83	O9 Val(2s)	1.694812789	-0.763101520 Hartree
84	O9 Ryd(3s)	0.000482802	1.939732480 Hartree
85	O9 Ryd(4s)	0.000065007	3.632593704 Hartree
86	O9 Val(2p)	1.409535608	-0.291594759 Hartree
87	O9 Ryd(3p)	0.000340493	1.135307198 Hartree
88	O9 Val(2p)	1.837708048	-0.337716276 Hartree
89	O9 Ryd(3p)	0.001937792	1.230383066 Hartree
90	O9 Val(2p)	1.577955830	-0.342553648 Hartree
91	O9 Ryd(3p)	0.000256233	1.328991454 Hartree
92	O9 Ryd(3d)	0.000691983	1.912751201 Hartree
93	O9 Ryd(3d)	0.005116532	2.261964962 Hartree
94	O9 Ryd(3d)	0.004170438	2.137773529 Hartree
95	O9 Ryd(3d)	0.000769343	1.921288388 Hartree
96	O9 Ryd(3d)	0.006143897	2.419537247 Hartree
97	O10 Cor(1s)	1.999998415	-19.646642300 Hartree
98	O10 Val(2s)	1.694812789	-0.763101520 Hartree
99	O10 Ryd(3s)	0.000482802	1.939732480 Hartree
100	O10 Ryd(4s)	0.000065007	3.632593704 Hartree
101	O10 Val(2p)	1.409535608	-0.291594759 Hartree
102	O10 Ryd(3p)	0.000340493	1.135307198 Hartree
103	O10 Val(2p)	1.837708048	-0.337716276 Hartree
104	O10 Ryd(3p)	0.001937792	1.230383066 Hartree
105	O10 Val(2p)	1.577955830	-0.342553648 Hartree
106	O10 Ryd(3p)	0.000256233	1.328991454 Hartree
107	O10 Ryd(3d)	0.000691983	1.912751201 Hartree
108	O10 Ryd(3d)	0.005116532	2.261964962 Hartree
109	O10 Ryd(3d)	0.004170438	2.137773529 Hartree
110	O10 Ryd(3d)	0.000769343	1.921288388 Hartree
111	O10 Ryd(3d)	0.006143897	2.419537247 Hartree
112	H11 Val(1s)	0.731789836	0.118515654 Hartree
113	H11 Ryd(2s)	0.000722084	0.682646580 Hartree
114	H12 Val(1s)	0.733002625	0.101210706 Hartree
115	H12 Ryd(2s)	0.000615105	0.683160404 Hartree
116	H13 Val(1s)	0.731108484	0.100943228 Hartree
117	H13 Ryd(2s)	0.000619811	0.683455579 Hartree

Display Range		- / 117
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994991	-10.564886743 Hartree
2	CR(1)C2 s(100.00%)	1.999996077	-10.698053054 Hartree
3	CR(1)O3 s(100.00%)	1.999998875	-19.699967066 Hartree
4	CR(1)C4 s(100.00%)	1.999996077	-10.698053054 Hartree
5	CR(1)C5 s(100.00%)	1.999994991	-10.564886743 Hartree
6	CR(1)O9 s(100.00%)	1.999998415	-19.646642300 Hartree
7	CR(1)O10 s(100.00%)	1.999998415	-19.646642300 Hartree
8	LP(1)O3 s(36.07%)p1.77(63.85%)d0.00(0.09%)	1.949840195	-0.595642252 Hartree
9	LP(2)O3 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.800028056	-0.409362699 Hartree
10	LP(1)O9 s(56.23%)p0.78(43.70%)d0.00(0.07%)	1.976814127	-0.649383163 Hartree
11	LP(2)O9 s(0.08%)p99.99(99.66%)d3.37(0.26%)	1.843750676	-0.341246154 Hartree
12	LP(1)O10 s(56.23%)p0.78(43.70%)d0.00(0.07%)	1.976814127	-0.649383163 Hartree
13	LP(2)O10 s(0.08%)p99.99(99.66%)d3.37(0.26%)	1.843750676	-0.341246154 Hartree
14	BD(1)C1(C2) 1s(26.04%)p2.84(73.90%)d0.00(0.07%)	1.041417891	-0.118156842 Hartree
15	BD(1)C2(C1) 2s(39.94%)p1.50(60.01%)d0.00(0.05%)	0.998339508	-0.116748166 Hartree
16	BD(1)C1(H11) 1s(25.35%)p2.94(74.58%)d0.00(0.07%)	1.258711408	-0.159050358 Hartree
17	BD(1)H11(C1) 11s(100.00%)	0.731789757	0.118718644 Hartree
18	BD(1)C1(H12) 1s(24.41%)p3.09(75.52%)d0.00(0.08%)	1.248595275	-0.162426158 Hartree
19	BD(1)H12(C1) 12s(100.00%)	0.733002434	0.101523928 Hartree
20	BD(1)C1(H13) 1s(24.20%)p3.13(75.72%)d0.00(0.08%)	1.248238903	-0.162853385 Hartree
21	BD(1)H13(C1) 13s(100.00%)	0.731108351	0.101203850 Hartree
22	BD(1)C2(O3) 2s(25.66%)p2.89(74.11%)d0.01(0.23%)	0.674102025	-0.013593976 Hartree
23	BD(1)O3(C2) 3s(31.94%)p2.13(67.94%)d0.00(0.12%)	1.439132962	-0.508833806 Hartree
24	BD(1)C2(O10) 2s(34.39%)p1.90(65.47%)d0.00(0.14%)	0.684102193	0.110315397 Hartree
25	BD(1)O10(C2) 10s(43.57%)p1.29(56.03%)d0.01(0.40%)	1.333062359	-0.461734065 Hartree
26	BD(2)C2(O10) 2s(0.04%)p99.99(99.67%)d6.92(0.29%)	0.750492656	-0.122547087 Hartree
27	BD(2)O10(C2) 10s(0.09%)p99.99(99.53%)d4.08(0.38%)	1.383838054	-0.282909226 Hartree
28	BD(1)O3(C4) 3s(31.94%)p2.13(67.94%)d0.00(0.12%)	1.439132962	-0.508833806 Hartree
29	BD(1)C4(O3) 4s(25.66%)p2.89(74.11%)d0.01(0.23%)	0.674102025	-0.013593976 Hartree
30	BD(1)C4(C5) 4s(39.94%)p1.50(60.01%)d0.00(0.05%)	0.998339508	-0.116748166 Hartree
31	BD(1)C5(C4) 5s(26.04%)p2.84(73.90%)d0.00(0.07%)	1.041417891	-0.118156842 Hartree
32	BD(1)C4(O9) 4s(34.39%)p1.90(65.47%)d0.00(0.14%)	0.684102193	0.110315397 Hartree
33	BD(1)O9(C4) 9s(43.57%)p1.29(56.03%)d0.01(0.40%)	1.333062359	-0.461734065 Hartree
34	BD(2)C4(O9) 4s(0.04%)p99.99(99.67%)d6.92(0.29%)	0.750492656	-0.122547087 Hartree
35	BD(2)O9(C4) 9s(0.09%)p99.99(99.53%)d4.08(0.38%)	1.383838054	-0.282909226 Hartree
36	BD(1)C5(H6) 5s(25.35%)p2.94(74.58%)d0.00(0.07%)	1.258711408	-0.159050358 Hartree
37	BD(1)H6(C5) 6s(100.00%)	0.731789757	0.118718644 Hartree
38	BD(1)C5(H7) 5s(24.41%)p3.09(75.52%)d0.00(0.08%)	1.248595275	-0.162426158 Hartree
39	BD(1)H7(C5) 7s(100.00%)	0.733002434	0.101523928 Hartree
40	BD(1)C5(H8) 5s(24.20%)p3.13(75.72%)d0.00(0.08%)	1.248238903	-0.162853385 Hartree
41	BD(1)H8(C5) 8s(100.00%)	0.731108351	0.101203850 Hartree
42	RY(1)C1 s(0.63%)p99.99(97.76%)d2.54(1.61%)	0.001774467	0.736764422 Hartree
43	RY(2)C1 s(34.36%)p1.50(51.49%)d0.41(14.15%)	0.000508291	1.095719948 Hartree
44	RY(3)C1 s(0.37%)p99.99(69.41%)d82.33(30.22%)	0.000358196	1.126928029 Hartree
45	RY(4)C1 s(29.80%)p0.43(12.81%)d1.93(57.40%)	0.000127634	1.843496318 Hartree
46	RY(5)C1 s(10.97%)p2.72(29.87%)d5.40(59.16%)	0.000061368	1.766980333 Hartree
47	RY(6)C1 s(13.93%)p1.58(21.95%)d4.60(64.12%)	0.000030360	2.064136277 Hartree
48	RY(7)C1 s(28.53%)p0.12(3.38%)d2.39(68.09%)	0.000014818	2.351322699 Hartree
49	RY(8)C1 s(5.15%)p0.41(2.10%)d18.01(92.75%)	0.000011374	1.978675538 Hartree
50	RY(9)C1 s(52.68%)p0.18(9.64%)d0.72(37.67%)	0.000001562	2.472175353 Hartree
51	RY(10)C1 s(23.60%)p0.08(1.88%)d3.16(74.52%)	0.000000542	2.468683830 Hartree
52	RY(1)C2 s(10.06%)p8.87(89.23%)d0.07(0.71%)	0.020478917	0.776973546 Hartree
53	RY(2)C2 s(8.10%)p5.37(43.50%)d5.97(48.39%)	0.007965265	1.672505106 Hartree
54	RY(3)C2 s(4.18%)p10.71(44.74%)d12.23(51.09%)	0.003435751	1.722141621 Hartree
55	RY(4)C2 s(2.16%)p4.29(9.28%)d40.92(88.55%)	0.002636731	2.068806524 Hartree
56	RY(5)C2 s(6.50%)p9.43(61.31%)d4.95(32.19%)	0.001702878	1.268374554 Hartree
57	RY(6)C2 s(0.97%)p8.18(7.93%)d94.03(91.10%)	0.000965445	2.314635756 Hartree
58	RY(7)C2 s(45.50%)p0.18(8.20%)d1.02(46.30%)	0.000393298	2.640740873 Hartree
59	RY(8)C2 s(80.72%)p0.14(11.00%)d0.10(8.28%)	0.000196072	1.510698354 Hartree
60	RY(9)C2 s(35.29%)p0.68(23.83%)d1.16(40.88%)	0.000109045	2.351598433 Hartree
61	RY(10)C2 s(6.48%)p0.26(1.71%)d14.16(91.80%)	0.000006878	2.254904393 Hartree
62	RY(1)O3 s(60.71%)p0.61(36.93%)d0.04(2.37%)	0.002968273	1.326676032 Hartree
63	RY(2)O3 s(0.00%)p1.00(94.44%)d0.06(5.56%)	0.002008769	1.530262561 Hartree
64	RY(3)O3 s(0.00%)p1.00(92.21%)d0.08(7.79%)	0.000872353	1.414373897 Hartree
65	RY(4)O3 s(40.25%)p0.99(39.72%)d0.50(20.03%)	0.000605933	1.910584750 Hartree
66	RY(5)O3 s(0.51%)p0.65(0.33%)d99.99(99.17%)	0.000114546	1.998941325 Hartree
67	RY(6)O3 s(0.00%)p1.00(8.77%)d10.40(91.23%)	0.000032956	2.328381835 Hartree
68	RY(7)O3 s(4.03%)p4.88(19.70%)d18.91(76.27%)	0.000016484	2.068928565 Hartree
69	RY(8)O3 s(5.19%)p0.12(0.65%)d18.13(94.16%)	0.000014292	2.096679786 Hartree
70	RY(9)O3 s(0.00%)p1.00(4.85%)d19.60(95.15%)	0.000005084	1.932205612 Hartree
71	RY(10)O3 s(89.37%)p0.03(2.78%)d0.09(7.84%)	0.000002313	3.982956619 Hartree
72	RY(1)C4 s(10.06%)p8.87(89.23%)d0.07(0.71%)	0.020478917	0.776973546 Hartree
73	RY(2)C4 s(8.10%)p5.37(43.50%)d5.97(48.39%)	0.007965265	1.672505106 Hartree
74	RY(3)C4 s(4.18%)p10.71(44.74%)d12.23(51.09%)	0.003435751	1.722141621 Hartree
75	RY(4)C4 s(2.16%)p4.29(9.28%)d40.92(88.55%)	0.002636731	2.068806524 Hartree
76	RY(5)C4 s(6.50%)p9.43(61.31%)d4.95(32.19%)	0.001702878	1.268374554 Hartree
77	RY(6)C4 s(0.97%)p8.18(7.93%)d94.03(91.10%)	0.000965445	2.314635756 Hartree
78	RY(7)C4 s(45.50%)p0.18(8.20%)d1.02(46.30%)	0.000393298	2.640740873 Hartree
79	RY(8)C4 s(80.72%)p0.14(11.00%)d0.10(8.28%)	0.000196072	1.510698354 Hartree
80	RY(9)C4 s(35.29%)p0.68(23.83%)d1.16(40.88%)	0.000109045	2.351598433 Hartree
81	RY(10)C4 s(6.48%)p0.26(1.71%)d14.16(91.80%)	0.000006878	2.254904393 Hartree
82	RY(1)C5 s(0.63%)p99.99(97.76%)d2.54(1.61%)	0.001774467	0.736764422 Hartree
83	RY(2)C5 s(34.36%)p1.50(51.49%)d0.41(14.15%)	0.000508291	1.095719948 Hartree
84	RY(3)C5 s(0.37%)p99.99(69.41%)d82.33(30.22%)	0.000358196	1.126928029 Hartree
85	RY(4)C5 s(29.80%)p0.43(12.81%)d1.93(57.40%)	0.000127634	1.843496318 Hartree
86	RY(5)C5 s(10.97%)p2.72(29.87%)d5.40(59.16%)	0.000061368	1.766980333 Hartree
87	RY(6)C5 s(13.93%)p1.58(21.95%)d4.60(64.12%)	0.000030360	2.064136277 Hartree
88	RY(7)C5 s(28.53%)p0.12(3.38%)d2.39(68.09%)	0.000014818	2.351322699 Hartree
89	RY(8)C5 s(5.15%)p0.41(2.10%)d18.01(92.75%)	0.000011374	1.978675538 Hartree
90	RY(9)C5 s(52.68%)p0.18(9.64%)d0.72(37.67%)	0.000001562	2.472175360 Hartree
91	RY(10)C5 s(23.60%)p0.08(1.88%)d3.16(74.52%)	0.000000542	2.468683823 Hartree
92	RY(1)H6 s(100.00%)	0.000722163	0.682443590 Hartree
93	RY(1)H7 s(100.00%)	0.000615296	0.682847182 Hartree
94	RY(1)H8 s(100.00%)	0.000619943	0.683194957 Hartree
95	RY(1)O9 s(4.83%)p19.54(94.38%)d0.16(0.79%)	0.001917281	1.312479676 Hartree
96	RY(2)O9 s(3.50%)p26.62(93.05%)d0.99(3.45%)	0.000344160	1.142278538 Hartree
97	RY(3)O9 s(6.84%)p8.45(57.80%)d5.17(35.36%)	0.000120091	1.852256995 Hartree
98	RY(4)O9 s(58.15%)p0.27(15.85%)d0.45(26.00%)	0.000057622	2.473336983 Hartree
99	RY(5)O9 s(11.04%)p0.97(10.67%)d7.09(78.30%)	0.000037023	1.866895120 Hartree
100	RY(6)O9 s(37.48%)p0.08(3.16%)d1.58(59.37%)	0.000025802	1.970187735 Hartree
101	RY(7)O9 s(52.12%)p0.12(6.28%)d0.80(41.59%)	0.000012086	2.110531929 Hartree
102	RY(8)O9 s(1.78%)p4.17(7.41%)d51.08(90.82%)	0.000004859	2.102668764 Hartree
103	RY(9)O9 s(15.84%)p0.46(7.27%)d4.85(76.89%)	0.000001644	2.603633080 Hartree
104	RY(10)O9 s(8.46%)p0.62(5.21%)d10.20(86.33%)	0.000001009	2.486360812 Hartree
105	RY(1)O10 s(4.83%)p19.54(94.38%)d0.16(0.79%)	0.001917281	1.312479676 Hartree
106	RY(2)O10 s(3.50%)p26.62(93.05%)d0.99(3.45%)	0.000344160	1.142278538 Hartree
107	RY(3)O10 s(6.84%)p8.45(57.80%)d5.17(35.36%)	0.000120091	1.852256995 Hartree
108	RY(4)O10 s(58.15%)p0.27(15.85%)d0.45(26.00%)	0.000057622	2.473336983 Hartree
109	RY(5)O10 s(11.04%)p0.97(10.67%)d7.09(78.30%)	0.000037023	1.866895119 Hartree
110	RY(6)O10 s(37.48%)p0.08(3.16%)d1.58(59.37%)	0.000025802	1.970187735 Hartree
111	RY(7)O10 s(52.12%)p0.12(6.28%)d0.80(41.59%)	0.000012086	2.110531931 Hartree
112	RY(8)O10 s(1.78%)p4.17(7.41%)d51.08(90.82%)	0.000004859	2.102668764 Hartree
113	RY(9)O10 s(15.84%)p0.46(7.27%)d4.85(76.89%)	0.000001644	2.603633087 Hartree
114	RY(10)O10 s(8.46%)p0.62(5.21%)d10.20(86.33%)	0.000001009	2.486360803 Hartree
115	RY(1)H11 s(100.00%)	0.000722163	0.682443590 Hartree
116	RY(1)H12 s(100.00%)	0.000615296	0.682847182 Hartree
117	RY(1)H13 s(100.00%)	0.000619943	0.683194957 Hartree

Display Range		- / 117
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994991	-10.564886743 Hartree
2	CR(1)C2	2	1.999996077	-10.698053054 Hartree
3	CR(1)O3	3	1.999998875	-19.699967066 Hartree
4	CR(1)C4	4	1.999996077	-10.698053054 Hartree
5	CR(1)C5	5	1.999994991	-10.564886743 Hartree
6	CR(1)O9	6	1.999998415	-19.646642300 Hartree
7	CR(1)O10	7	1.999998415	-19.646642300 Hartree
8	LP(1)O3	8	1.949840195	-0.595642252 Hartree
9	LP(2)O3	9	1.800028056	-0.409362699 Hartree
10	LP(1)O9	10	1.976814127	-0.649383163 Hartree
11	LP(2)O9	11	1.843750676	-0.341246154 Hartree
12	LP(1)O10	12	1.976814127	-0.649383163 Hartree
13	LP(2)O10	13	1.843750676	-0.341246154 Hartree
14	BD(1)C1-C2	14, 15	1.988382230	-0.673576215 Hartree
15	BD(1)C1-H11	16, 17	1.986347454	-0.564547897 Hartree
16	BD(1)C1-H12	18, 19	1.976580647	-0.566347161 Hartree
17	BD(1)C1-H13	20, 21	1.974389029	-0.565214998 Hartree
18	BD(1)C2-O3	22, 23	1.989297091	-0.900311201 Hartree
19	BD(1)C2-O10	24, 25	1.997687506	-1.057937767 Hartree
20	BD(2)C2-O10	26, 27	1.990888953	-0.469946429 Hartree
21	BD(1)O3-C4	28, 29	1.989297091	-0.900311201 Hartree
22	BD(1)C4-C5	30, 31	1.988382230	-0.673576215 Hartree
23	BD(1)C4-O9	32, 33	1.997687506	-1.057937767 Hartree
24	BD(2)C4-O9	34, 35	1.990888953	-0.469946429 Hartree
25	BD(1)C5-H6	36, 37	1.986347454	-0.564547897 Hartree
26	BD(1)C5-H7	38, 39	1.976580647	-0.566347161 Hartree
27	BD(1)C5-H8	40, 41	1.974389029	-0.565214998 Hartree
28	BD*(1)C1-C2		0.051375169	0.438671207 Hartree
29	BD*(1)C1-H11		0.004153712	0.524216183 Hartree
30	BD*(1)C1-H12		0.005017063	0.505444931 Hartree
31	BD*(1)C1-H13		0.004958225	0.503565463 Hartree
32	BD*(1)C2-O3		0.123937897	0.377883420 Hartree
33	BD*(1)C2-O10		0.019477046	0.706519099 Hartree
34	BD*(2)C2-O10		0.143441757	0.064490116 Hartree
35	BD*(1)O3-C4		0.123937897	0.377883420 Hartree
36	BD*(1)C4-C5		0.051375169	0.438671207 Hartree
37	BD*(1)C4-O9		0.019477046	0.706519099 Hartree
38	BD*(2)C4-O9		0.143441757	0.064490116 Hartree
39	BD*(1)C5-H6		0.004153712	0.524216183 Hartree
40	BD*(1)C5-H7		0.005017063	0.505444931 Hartree
41	BD*(1)C5-H8		0.004958225	0.503565463 Hartree
42	RY(1)C1	42	0.001774467	0.736764422 Hartree
43	RY(2)C1	43	0.000508291	1.095719948 Hartree
44	RY(3)C1	44	0.000358196	1.126928029 Hartree
45	RY(4)C1	45	0.000127634	1.843496318 Hartree
46	RY(5)C1	46	0.000061368	1.766980333 Hartree
47	RY(6)C1	47	0.000030360	2.064136277 Hartree
48	RY(7)C1	48	0.000014818	2.351322699 Hartree
49	RY(8)C1	49	0.000011374	1.978675538 Hartree
50	RY(9)C1	50	0.000001562	2.472175353 Hartree
51	RY(10)C1	51	0.000000542	2.468683830 Hartree
52	RY(1)C2	52	0.020478917	0.776973546 Hartree
53	RY(2)C2	53	0.007965265	1.672505106 Hartree
54	RY(3)C2	54	0.003435751	1.722141621 Hartree
55	RY(4)C2	55	0.002636731	2.068806524 Hartree
56	RY(5)C2	56	0.001702878	1.268374554 Hartree
57	RY(6)C2	57	0.000965445	2.314635756 Hartree
58	RY(7)C2	58	0.000393298	2.640740873 Hartree
59	RY(8)C2	59	0.000196072	1.510698354 Hartree
60	RY(9)C2	60	0.000109045	2.351598433 Hartree
61	RY(10)C2	61	0.000006878	2.254904393 Hartree
62	RY(1)O3	62	0.002968273	1.326676032 Hartree
63	RY(2)O3	63	0.002008769	1.530262561 Hartree
64	RY(3)O3	64	0.000872353	1.414373897 Hartree
65	RY(4)O3	65	0.000605933	1.910584750 Hartree
66	RY(5)O3	66	0.000114546	1.998941325 Hartree
67	RY(6)O3	67	0.000032956	2.328381835 Hartree
68	RY(7)O3	68	0.000016484	2.068928565 Hartree
69	RY(8)O3	69	0.000014292	2.096679786 Hartree
70	RY(9)O3	70	0.000005084	1.932205612 Hartree
71	RY(10)O3	71	0.000002313	3.982956619 Hartree
72	RY(1)C4	72	0.020478917	0.776973546 Hartree
73	RY(2)C4	73	0.007965265	1.672505106 Hartree
74	RY(3)C4	74	0.003435751	1.722141621 Hartree
75	RY(4)C4	75	0.002636731	2.068806524 Hartree
76	RY(5)C4	76	0.001702878	1.268374554 Hartree
77	RY(6)C4	77	0.000965445	2.314635756 Hartree
78	RY(7)C4	78	0.000393298	2.640740873 Hartree
79	RY(8)C4	79	0.000196072	1.510698354 Hartree
80	RY(9)C4	80	0.000109045	2.351598433 Hartree
81	RY(10)C4	81	0.000006878	2.254904393 Hartree
82	RY(1)C5	82	0.001774467	0.736764422 Hartree
83	RY(2)C5	83	0.000508291	1.095719948 Hartree
84	RY(3)C5	84	0.000358196	1.126928029 Hartree
85	RY(4)C5	85	0.000127634	1.843496318 Hartree
86	RY(5)C5	86	0.000061368	1.766980333 Hartree
87	RY(6)C5	87	0.000030360	2.064136277 Hartree
88	RY(7)C5	88	0.000014818	2.351322699 Hartree
89	RY(8)C5	89	0.000011374	1.978675538 Hartree
90	RY(9)C5	90	0.000001562	2.472175360 Hartree
91	RY(10)C5	91	0.000000542	2.468683823 Hartree
92	RY(1)H6	92	0.000722163	0.682443590 Hartree
93	RY(1)H7	93	0.000615296	0.682847182 Hartree
94	RY(1)H8	94	0.000619943	0.683194957 Hartree
95	RY(1)O9	95	0.001917281	1.312479676 Hartree
96	RY(2)O9	96	0.000344160	1.142278538 Hartree
97	RY(3)O9	97	0.000120091	1.852256995 Hartree
98	RY(4)O9	98	0.000057622	2.473336983 Hartree
99	RY(5)O9	99	0.000037023	1.866895120 Hartree
100	RY(6)O9	100	0.000025802	1.970187735 Hartree
101	RY(7)O9	101	0.000012086	2.110531929 Hartree
102	RY(8)O9	102	0.000004859	2.102668764 Hartree
103	RY(9)O9	103	0.000001644	2.603633080 Hartree
104	RY(10)O9	104	0.000001009	2.486360812 Hartree
105	RY(1)O10	105	0.001917281	1.312479676 Hartree
106	RY(2)O10	106	0.000344160	1.142278538 Hartree
107	RY(3)O10	107	0.000120091	1.852256995 Hartree
108	RY(4)O10	108	0.000057622	2.473336983 Hartree
109	RY(5)O10	109	0.000037023	1.866895119 Hartree
110	RY(6)O10	110	0.000025802	1.970187735 Hartree
111	RY(7)O10	111	0.000012086	2.110531931 Hartree
112	RY(8)O10	112	0.000004859	2.102668764 Hartree
113	RY(9)O10	113	0.000001644	2.603633087 Hartree
114	RY(10)O10	114	0.000001009	2.486360803 Hartree
115	RY(1)H11	115	0.000722163	0.682443590 Hartree
116	RY(1)H12	116	0.000615296	0.682847182 Hartree
117	RY(1)H13	117	0.000619943	0.683194957 Hartree

CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR