WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C7H6O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-345.438799224 Hartree
Dipole Moment	0.1457 Debye
Server	batch (587901)
CPU time	102.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.9788421	0.19943270554
b	1.5666410	0.05225751877
c	1.2512378	0.04173680046

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy	Actions
1	-	2	-	-19.18281 Ha
2	-	2	-	-10.27225 Ha
3	-	2	-	-10.24007 Ha
4	-	2	-	-10.21138 Ha
5	-	2	-	-10.20873 Ha
6	-	2	-	-10.20429 Ha
7	-	2	-	-10.19153 Ha
8	-	2	-	-10.18374 Ha
9	-	2	-	-1.07105 Ha
10	-	2	-	-0.86361 Ha
11	-	2	-	-0.75939 Ha
12	-	2	-	-0.74224 Ha
13	-	2	-	-0.69808 Ha
14	-	2	-	-0.59796 Ha
15	-	2	-	-0.58708 Ha
16	-	2	-	-0.52009 Ha
17	-	2	-	-0.49229 Ha
18	-	2	-	-0.48341 Ha
19	-	2	-	-0.46949 Ha
20	-	2	-	-0.42395 Ha
21	-	2	-	-0.39832 Ha
22	-	2	-	-0.38609 Ha
23	-	2	-	-0.38502 Ha
24	-	2	-	-0.34884 Ha
25	-	2	-	-0.32855 Ha
26	-	2	-	-0.26592 Ha
27	-	2	-	-0.257 Ha
28	-	2	-	-0.22363 Ha
29	-	0	-	-0.07102 Ha
30	-	0	-	-0.00018 Ha
31	-	0	-	0.01805 Ha
32	-	0	-	0.11106 Ha
33	-	0	-	0.11735 Ha
34	-	0	-	0.13257 Ha
35	-	0	-	0.1565 Ha
36	-	0	-	0.1598 Ha
37	-	0	-	0.17219 Ha
38	-	0	-	0.18322 Ha
39	-	0	-	0.18481 Ha
40	-	0	-	0.26337 Ha
41	-	0	-	0.27512 Ha
42	-	0	-	0.30355 Ha
43	-	0	-	0.36088 Ha
44	-	0	-	0.40009 Ha
45	-	0	-	0.44388 Ha
46	-	0	-	0.47456 Ha
47	-	0	-	0.50316 Ha
48	-	0	-	0.51396 Ha
49	-	0	-	0.52361 Ha
50	-	0	-	0.55088 Ha
51	-	0	-	0.55782 Ha
52	-	0	-	0.5671 Ha
53	-	0	-	0.59212 Ha
54	-	0	-	0.60272 Ha
55	-	0	-	0.60768 Ha
56	-	0	-	0.61784 Ha
57	-	0	-	0.6572 Ha
58	-	0	-	0.66677 Ha
59	-	0	-	0.68301 Ha
60	-	0	-	0.68646 Ha
61	-	0	-	0.72398 Ha
62	-	0	-	0.74739 Ha
63	-	0	-	0.76238 Ha
64	-	0	-	0.83532 Ha
65	-	0	-	0.83766 Ha
66	-	0	-	0.84893 Ha
67	-	0	-	0.85277 Ha
68	-	0	-	0.869 Ha
69	-	0	-	0.89581 Ha
70	-	0	-	0.91439 Ha
71	-	0	-	0.94942 Ha
72	-	0	-	0.95775 Ha
73	-	0	-	0.96847 Ha
74	-	0	-	1.0351 Ha
75	-	0	-	1.04485 Ha
76	-	0	-	1.11615 Ha
77	-	0	-	1.12074 Ha
78	-	0	-	1.14063 Ha
79	-	0	-	1.24315 Ha
80	-	0	-	1.25273 Ha
81	-	0	-	1.27883 Ha
82	-	0	-	1.3509 Ha
83	-	0	-	1.38465 Ha
84	-	0	-	1.42898 Ha
85	-	0	-	1.43883 Ha
86	-	0	-	1.45845 Ha
87	-	0	-	1.47084 Ha
88	-	0	-	1.5325 Ha
89	-	0	-	1.57781 Ha
90	-	0	-	1.57886 Ha
91	-	0	-	1.67595 Ha
92	-	0	-	1.75246 Ha
93	-	0	-	1.80341 Ha
94	-	0	-	1.81946 Ha
95	-	0	-	1.84406 Ha
96	-	0	-	1.87932 Ha
97	-	0	-	1.93214 Ha
98	-	0	-	1.96151 Ha
99	-	0	-	2.03346 Ha
100	-	0	-	2.05329 Ha
101	-	0	-	2.07468 Ha
102	-	0	-	2.10679 Ha
103	-	0	-	2.14548 Ha
104	-	0	-	2.15953 Ha
105	-	0	-	2.20224 Ha
106	-	0	-	2.20805 Ha
107	-	0	-	2.2644 Ha
108	-	0	-	2.28007 Ha
109	-	0	-	2.33371 Ha
110	-	0	-	2.35965 Ha
111	-	0	-	2.41722 Ha
112	-	0	-	2.44446 Ha
113	-	0	-	2.50677 Ha
114	-	0	-	2.56774 Ha
115	-	0	-	2.60882 Ha
116	-	0	-	2.63954 Ha
117	-	0	-	2.70494 Ha
118	-	0	-	2.72996 Ha
119	-	0	-	2.75903 Ha
120	-	0	-	2.85926 Ha
121	-	0	-	2.98531 Ha
122	-	0	-	2.9995 Ha
123	-	0	-	3.18857 Ha
124	-	0	-	3.39874 Ha
125	-	0	-	4.04456 Ha
126	-	0	-	4.07713 Ha
127	-	0	-	4.12382 Ha
128	-	0	-	4.20311 Ha
129	-	0	-	4.2899 Ha
130	-	0	-	4.35278 Ha
131	-	0	-	4.44874 Ha
132	-	0	-	4.72755 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.32012
2	O	-0.51428
3	C	0.28756
4	C	-0.29339
5	C	-0.21346
6	C	-0.33655
7	C	0.12103
8	C	-0.14184
9	H	0.25490
10	H	0.24918
11	H	0.25470
12	H	0.21221
13	H	0.21221
14	H	0.22785

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	C1 Cor(1s)	1.999994087	-	-10.240032480 Hartree
2	C1 Val(2s)	1.109721190	-	-0.221720758 Hartree
3	C1 Ryd(3s)	0.001364823	-	1.156363197 Hartree
4	C1 Ryd(4s)	0.000029345	-	4.214981114 Hartree
5	C1 Val(2p)	0.779986599	-	-0.053393906 Hartree
6	C1 Ryd(3p)	0.003036279	-	0.535376456 Hartree
7	C1 Val(2p)	1.183825674	-	-0.099104607 Hartree
8	C1 Ryd(3p)	0.002413717	-	0.771620662 Hartree
9	C1 Val(2p)	1.232660925	-	-0.100826038 Hartree
10	C1 Ryd(3p)	0.000269833	-	0.590387157 Hartree
11	C1 Ryd(3d)	0.001033892	-	1.985907346 Hartree
12	C1 Ryd(3d)	0.002001333	-	2.078323726 Hartree
13	C1 Ryd(3d)	0.000595972	-	1.866105053 Hartree
14	C1 Ryd(3d)	0.001915097	-	2.211633867 Hartree
15	C1 Ryd(3d)	0.001275333	-	2.090879494 Hartree
16	O2 Cor(1s)	1.999997801	-	-19.182762313 Hartree
17	O2 Val(2s)	1.591442594	-	-0.700858411 Hartree
18	O2 Ryd(3s)	0.000879361	-	2.156774164 Hartree
19	O2 Ryd(4s)	0.000050279	-	3.696566912 Hartree
20	O2 Val(2p)	1.562908795	-	-0.298278861 Hartree
21	O2 Ryd(3p)	0.001102868	-	1.395414921 Hartree
22	O2 Val(2p)	1.520116585	-	-0.299465241 Hartree
23	O2 Ryd(3p)	0.001494129	-	1.268324968 Hartree
24	O2 Val(2p)	1.825698801	-	-0.306252841 Hartree
25	O2 Ryd(3p)	0.002261071	-	1.064108367 Hartree
26	O2 Ryd(3d)	0.001587039	-	2.207182982 Hartree
27	O2 Ryd(3d)	0.001041143	-	1.892537245 Hartree
28	O2 Ryd(3d)	0.001354544	-	1.938516627 Hartree
29	O2 Ryd(3d)	0.002774405	-	2.551644911 Hartree
30	O2 Ryd(3d)	0.001567741	-	2.159781211 Hartree
31	C3 Cor(1s)	1.999995624	-	-10.272209649 Hartree
32	C3 Val(2s)	0.857499262	-	-0.089662224 Hartree
33	C3 Ryd(3s)	0.002652366	-	1.087219981 Hartree
34	C3 Ryd(4s)	0.000137792	-	4.042458159 Hartree
35	C3 Val(2p)	1.059044512	-	-0.031585449 Hartree
36	C3 Ryd(3p)	0.005812613	-	0.903014621 Hartree
37	C3 Val(2p)	0.776470720	-	0.011611157 Hartree
38	C3 Ryd(3p)	0.007548025	-	0.918012074 Hartree
39	C3 Val(2p)	0.995665673	-	-0.121606788 Hartree
40	C3 Ryd(3p)	0.000621780	-	0.644621275 Hartree
41	C3 Ryd(3d)	0.001415716	-	2.522992374 Hartree
42	C3 Ryd(3d)	0.000654418	-	1.912260705 Hartree
43	C3 Ryd(3d)	0.002063629	-	2.014395149 Hartree
44	C3 Ryd(3d)	0.002304780	-	2.465071351 Hartree
45	C3 Ryd(3d)	0.000549580	-	2.334839774 Hartree
46	C4 Cor(1s)	1.999996367	-	-10.191509351 Hartree
47	C4 Val(2s)	0.976460367	-	-0.103347627 Hartree
48	C4 Ryd(3s)	0.001037402	-	1.080649517 Hartree
49	C4 Ryd(4s)	0.000072390	-	4.195396504 Hartree
50	C4 Val(2p)	1.117155706	-	-0.031111540 Hartree
51	C4 Ryd(3p)	0.004077148	-	0.954327764 Hartree
52	C4 Val(2p)	1.122857957	-	-0.020431165 Hartree
53	C4 Ryd(3p)	0.003982912	-	0.906709896 Hartree
54	C4 Val(2p)	1.063554651	-	-0.106146556 Hartree
55	C4 Ryd(3p)	0.000815134	-	0.630523383 Hartree
56	C4 Ryd(3d)	0.001035545	-	2.366423016 Hartree
57	C4 Ryd(3d)	0.000416306	-	1.852872204 Hartree
58	C4 Ryd(3d)	0.000424664	-	1.879534897 Hartree
59	C4 Ryd(3d)	0.000736659	-	2.363507659 Hartree
60	C4 Ryd(3d)	0.000761900	-	2.250705825 Hartree
61	C5 Cor(1s)	1.999996453	-	-10.204269046 Hartree
62	C5 Val(2s)	0.979297302	-	-0.111451719 Hartree
63	C5 Ryd(3s)	0.000785388	-	1.039283267 Hartree
64	C5 Ryd(4s)	0.000074094	-	4.195134863 Hartree
65	C5 Val(2p)	1.156834457	-	-0.045533381 Hartree
66	C5 Ryd(3p)	0.004482761	-	1.066802967 Hartree
67	C5 Val(2p)	1.062937528	-	-0.005786765 Hartree
68	C5 Ryd(3p)	0.003484765	-	0.739590083 Hartree
69	C5 Val(2p)	1.001439642	-	-0.108466565 Hartree
70	C5 Ryd(3p)	0.000479303	-	0.619589339 Hartree
71	C5 Ryd(3d)	0.000826597	-	2.346478686 Hartree
72	C5 Ryd(3d)	0.000361101	-	1.787976422 Hartree
73	C5 Ryd(3d)	0.000680431	-	1.926800787 Hartree
74	C5 Ryd(3d)	0.001008193	-	2.352477873 Hartree
75	C5 Ryd(3d)	0.000771015	-	2.210488734 Hartree
76	C6 Cor(1s)	1.999995987	-	-10.211301171 Hartree
77	C6 Val(2s)	0.990465620	-	-0.111382067 Hartree
78	C6 Ryd(3s)	0.000846347	-	1.102423230 Hartree
79	C6 Ryd(4s)	0.000046733	-	4.122855560 Hartree
80	C6 Val(2p)	1.025405791	-	-0.022908331 Hartree
81	C6 Ryd(3p)	0.005225798	-	0.645511027 Hartree
82	C6 Val(2p)	1.216549764	-	-0.054700176 Hartree
83	C6 Ryd(3p)	0.003788188	-	1.039751299 Hartree
84	C6 Val(2p)	1.089017138	-	-0.116698386 Hartree
85	C6 Ryd(3p)	0.001334030	-	0.611058576 Hartree
86	C6 Ryd(3d)	0.000862487	-	2.409754972 Hartree
87	C6 Ryd(3d)	0.000486879	-	1.922021325 Hartree
88	C6 Ryd(3d)	0.000550299	-	1.829584203 Hartree
89	C6 Ryd(3d)	0.001217613	-	2.296438153 Hartree
90	C6 Ryd(3d)	0.000761763	-	2.260762643 Hartree
91	C7 Cor(1s)	1.999996651	-	-10.208712633 Hartree
92	C7 Val(2s)	0.948445068	-	-0.059366261 Hartree
93	C7 Ryd(3s)	0.001841812	-	1.266872129 Hartree
94	C7 Ryd(4s)	0.000048217	-	4.001799591 Hartree
95	C7 Val(2p)	0.887770703	-	-0.012932586 Hartree
96	C7 Ryd(3p)	0.005502242	-	0.708852224 Hartree
97	C7 Val(2p)	1.043583196	-	0.007486878 Hartree
98	C7 Ryd(3p)	0.002443965	-	0.754731372 Hartree
99	C7 Val(2p)	0.985050822	-	-0.085310927 Hartree
100	C7 Ryd(3p)	0.000358817	-	0.633333854 Hartree
101	C7 Ryd(3d)	0.001109948	-	2.424512250 Hartree
102	C7 Ryd(3d)	0.000595580	-	1.867069362 Hartree
103	C7 Ryd(3d)	0.000841970	-	1.999845347 Hartree
104	C7 Ryd(3d)	0.000832395	-	2.451364106 Hartree
105	C7 Ryd(3d)	0.000552653	-	2.213178414 Hartree
106	C8 Cor(1s)	1.999996207	-	-10.183738227 Hartree
107	C8 Val(2s)	0.990925794	-	-0.052892020 Hartree
108	C8 Ryd(3s)	0.002958678	-	1.214452321 Hartree
109	C8 Ryd(4s)	0.000028283	-	4.173100856 Hartree
110	C8 Val(2p)	1.046239001	-	-0.058265031 Hartree
111	C8 Ryd(3p)	0.002808260	-	0.652859910 Hartree
112	C8 Val(2p)	1.093951255	-	0.040841737 Hartree
113	C8 Ryd(3p)	0.003919422	-	0.894121925 Hartree
114	C8 Val(2p)	0.995289868	-	-0.075441270 Hartree
115	C8 Ryd(3p)	0.000811556	-	0.654122784 Hartree
116	C8 Ryd(3d)	0.001521475	-	2.460825133 Hartree
117	C8 Ryd(3d)	0.000900815	-	1.857157751 Hartree
118	C8 Ryd(3d)	0.000622020	-	2.007524843 Hartree
119	C8 Ryd(3d)	0.001025690	-	2.382093756 Hartree
120	C8 Ryd(3d)	0.000845762	-	2.231484138 Hartree
121	H9 Val(1s)	0.744290052	-	0.108883038 Hartree
122	H9 Ryd(2s)	0.000808632	-	0.557866415 Hartree
123	H10 Val(1s)	0.750094037	-	0.106177350 Hartree
124	H10 Ryd(2s)	0.000723865	-	0.576261197 Hartree
125	H11 Val(1s)	0.744340764	-	0.112082913 Hartree
126	H11 Ryd(2s)	0.000960133	-	0.588833376 Hartree
127	H12 Val(1s)	0.786166242	-	0.075918664 Hartree
128	H12 Ryd(2s)	0.001625005	-	0.657646650 Hartree
129	H13 Val(1s)	0.786166242	-	0.075918664 Hartree
130	H13 Ryd(2s)	0.001625005	-	0.657646650 Hartree
131	H14 Val(1s)	0.771645815	-	0.089815718 Hartree
132	H14 Ryd(2s)	0.000499755	-	0.604136577 Hartree

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994087	-	-10.240032480 Hartree
2	CR(1)O2 s(100.00%)	1.999997801	-	-19.182762313 Hartree
3	CR(1)C3 s(100.00%)	1.999995624	-	-10.272209649 Hartree
4	CR(1)C4 s(100.00%)	1.999996367	-	-10.191509351 Hartree
5	CR(1)C5 s(100.00%)	1.999996453	-	-10.204269046 Hartree
6	CR(1)C6 s(100.00%)	1.999995987	-	-10.211301171 Hartree
7	CR(1)C7 s(100.00%)	1.999996651	-	-10.208712633 Hartree
8	CR(1)C8 s(100.00%)	1.999996207	-	-10.183738227 Hartree
9	LP(1)O2 s(38.71%)p1.58(61.21%)d0.00(0.08%)	1.959338781	-	-0.479719092 Hartree
10	LP(2)O2 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.827839002	-	-0.307392608 Hartree
11	BD(1)C1(O2) 1s(20.08%)p3.97(79.68%)d0.01(0.24%)	0.632166379	-	-0.034222024 Hartree
12	BD(1)O2(C1) 2s(27.57%)p2.62(72.29%)d0.01(0.14%)	1.366651899	-	-0.401522185 Hartree
13	BD(1)C1(H12) 1s(26.86%)p2.72(73.04%)d0.00(0.10%)	1.227408410	-	-0.138434553 Hartree
14	BD(1)H12(C1) 12s(100.00%)	0.786151466	-	0.078416897 Hartree
15	BD(1)C1(H13) 1s(26.86%)p2.72(73.04%)d0.00(0.10%)	1.227408410	-	-0.138434553 Hartree
16	BD(1)H13(C1) 13s(100.00%)	0.786151466	-	0.078416897 Hartree
17	BD(1)C1(H14) 1s(26.26%)p2.80(73.64%)d0.00(0.10%)	1.227356664	-	-0.131318608 Hartree
18	BD(1)H14(C1) 14s(100.00%)	0.771645223	-	0.090322162 Hartree
19	BD(1)O2(C3) 2s(33.67%)p1.97(66.17%)d0.00(0.15%)	1.354827374	-	-0.414527784 Hartree
20	BD(1)C3(O2) 3s(24.95%)p3.00(74.86%)d0.01(0.19%)	0.685605641	-	-0.006100308 Hartree
21	BD(1)C3(C4) 3s(39.67%)p1.52(60.28%)d0.00(0.05%)	1.008908853	-	-0.037405968 Hartree
22	BD(1)C4(C3) 4s(34.10%)p1.93(65.83%)d0.00(0.07%)	0.983983497	-	-0.018427403 Hartree
23	BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.995708384	-	-0.121631637 Hartree
24	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.063995027	-	-0.106485992 Hartree
25	BD(1)C3(C8) 3s(35.19%)p1.84(64.74%)d0.00(0.07%)	1.003105677	-	-0.051024095 Hartree
26	BD(1)C8(C3) 8s(48.49%)p1.06(51.43%)d0.00(0.08%)	1.015026399	-	-0.023859533 Hartree
27	BD(1)C4(C5) 4s(36.70%)p1.72(63.24%)d0.00(0.06%)	0.997135082	-	-0.004443824 Hartree
28	BD(1)C5(C4) 5s(36.59%)p1.73(63.35%)d0.00(0.06%)	0.994909412	-	-0.006863372 Hartree
29	BD(1)C4(H11) 4s(29.13%)p2.43(70.80%)d0.00(0.07%)	1.239622264	-	-0.114620402 Hartree
30	BD(1)H11(C4) 11s(100.00%)	0.744339041	-	0.112919930 Hartree
31	BD(1)C5(C6) 5s(34.88%)p1.86(65.05%)d0.00(0.06%)	0.974992862	-	-0.019918881 Hartree
32	BD(1)C6(C5) 6s(35.81%)p1.79(64.13%)d0.00(0.06%)	0.990676620	-	-0.019155448 Hartree
33	BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.001711250	-	-0.108645856 Hartree
34	BD(2)C6(C5) 6s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.089870451	-	-0.117376489 Hartree
35	BD(1)C5(H10) 5s(28.46%)p2.51(71.47%)d0.00(0.08%)	1.233660886	-	-0.118620732 Hartree
36	BD(1)H10(C5) 10s(100.00%)	0.750092421	-	0.106982543 Hartree
37	BD(1)C6(C7) 6s(31.81%)p2.14(68.11%)d0.00(0.08%)	0.986790156	-	-0.013222154 Hartree
38	BD(1)C7(C6) 7s(49.63%)p1.01(50.30%)d0.00(0.07%)	1.013349418	-	-0.023181564 Hartree
39	BD(1)C6(H9) 6s(32.29%)p2.10(67.65%)d0.00(0.06%)	1.260400056	-	-0.138601358 Hartree
40	BD(1)H9(C6) 9s(100.00%)	0.744284597	-	0.110354809 Hartree
41	BD(1)C7(C8) 7s(50.17%)p0.99(49.75%)d0.00(0.08%)	1.012014239	-	0.035494700 Hartree
42	BD(1)C8(C7) 8s(50.60%)p0.97(49.30%)d0.00(0.10%)	0.991379255	-	0.062965794 Hartree
43	BD(2)C7(C8) 7s(0.27%)p99.99(99.64%)d0.34(0.09%)	0.860364729	-	-0.060347852 Hartree
44	BD(2)C8(C7) 8s(1.02%)p96.53(98.85%)d0.12(0.12%)	1.132512483	-	-0.087837751 Hartree
45	BD(3)C7(C8) 7s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.985353570	-	-0.084399467 Hartree
46	BD(3)C8(C7) 8s(0.00%)p1.00(99.88%)d0.00(0.12%)	0.996156243	-	-0.073235536 Hartree
47	RY(1)C1 s(20.08%)p2.84(56.99%)d1.14(22.94%)	0.002296423	-	1.083406384 Hartree
48	RY(2)C1 s(1.11%)p86.63(96.41%)d2.23(2.48%)	0.001590278	-	0.770120211 Hartree
49	RY(3)C1 s(0.00%)p1.00(0.76%)d99.99(99.24%)	0.001240968	-	2.002103442 Hartree
50	RY(4)C1 s(0.00%)p1.00(96.79%)d0.03(3.21%)	0.000264713	-	0.597378651 Hartree
51	RY(5)C1 s(2.08%)p10.29(21.44%)d36.69(76.47%)	0.000264034	-	1.776444367 Hartree
52	RY(6)C1 s(53.15%)p0.16(8.64%)d0.72(38.22%)	0.000120275	-	1.423540774 Hartree
53	RY(7)C1 s(55.29%)p0.07(3.98%)d0.74(40.73%)	0.000009736	-	3.150582224 Hartree
54	RY(8)C1 s(40.93%)p0.30(12.33%)d1.14(46.74%)	0.000002343	-	2.098572111 Hartree
55	RY(9)C1 s(0.00%)p1.00(2.58%)d37.75(97.42%)	0.000001130	-	1.929381394 Hartree
56	RY(10)C1 s(27.29%)p0.03(0.70%)d2.64(72.01%)	0.000000250	-	2.637412945 Hartree
57	RY(1)O2 s(0.00%)p1.00(97.46%)d0.03(2.54%)	0.002310501	-	1.057544447 Hartree
58	RY(2)O2 s(23.97%)p2.76(66.22%)d0.41(9.81%)	0.002193240	-	1.140326611 Hartree
59	RY(3)O2 s(10.96%)p6.54(71.64%)d1.59(17.40%)	0.000472564	-	1.870552988 Hartree
60	RY(4)O2 s(64.60%)p0.51(33.19%)d0.03(2.21%)	0.000345299	-	2.118451407 Hartree
61	RY(5)O2 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000198253	-	1.959116173 Hartree
62	RY(6)O2 s(44.55%)p0.28(12.45%)d0.97(43.00%)	0.000065203	-	2.879762851 Hartree
63	RY(7)O2 s(17.42%)p0.38(6.60%)d4.36(75.99%)	0.000014796	-	2.618827143 Hartree
64	RY(8)O2 s(0.00%)p1.00(2.58%)d37.79(97.42%)	0.000007802	-	1.879641386 Hartree
65	RY(9)O2 s(19.52%)p0.44(8.53%)d3.69(71.95%)	0.000008707	-	2.525862911 Hartree
66	RY(10)O2 s(19.03%)p0.09(1.70%)d4.16(79.27%)	0.000005934	-	2.279072708 Hartree
67	RY(1)C3 s(2.41%)p38.31(92.42%)d2.14(5.17%)	0.007293261	-	1.019706850 Hartree
68	RY(2)C3 s(31.79%)p1.82(57.77%)d0.33(10.44%)	0.004389593	-	1.045292010 Hartree
69	RY(3)C3 s(31.18%)p1.07(33.34%)d1.14(35.48%)	0.003164026	-	1.563783165 Hartree
70	RY(4)C3 s(0.00%)p1.00(0.92%)d99.99(99.08%)	0.002120026	-	1.994859231 Hartree
71	RY(5)C3 s(1.12%)p11.59(12.95%)d76.87(85.93%)	0.000777058	-	2.332852246 Hartree
72	RY(6)C3 s(0.00%)p1.00(0.32%)d99.99(99.68%)	0.000747986	-	1.916689126 Hartree
73	RY(7)C3 s(0.00%)p1.00(98.81%)d0.01(1.19%)	0.000429105	-	0.659753621 Hartree
74	RY(8)C3 s(65.37%)p0.01(0.58%)d0.52(34.05%)	0.000160639	-	2.594132353 Hartree
75	RY(9)C3 s(58.96%)p0.05(2.91%)d0.65(38.13%)	0.000026764	-	3.346291252 Hartree
76	RY(10)C3 s(9.37%)p0.02(0.15%)d9.66(90.48%)	0.000003855	-	2.356444311 Hartree
77	RY(1)C4 s(0.93%)p99.99(92.99%)d6.56(6.08%)	0.003928756	-	1.254496417 Hartree
78	RY(2)C4 s(0.35%)p99.99(98.60%)d2.99(1.05%)	0.002638401	-	0.759681891 Hartree
79	RY(3)C4 s(86.95%)p0.03(2.35%)d0.12(10.70%)	0.000699033	-	1.094329908 Hartree
80	RY(4)C4 s(0.00%)p1.00(71.52%)d0.40(28.48%)	0.000662951	-	0.981857452 Hartree
81	RY(5)C4 s(0.00%)p1.00(25.46%)d2.93(74.54%)	0.000525424	-	1.604580674 Hartree
82	RY(6)C4 s(6.44%)p0.13(0.84%)d14.40(92.72%)	0.000102590	-	2.267808394 Hartree
83	RY(7)C4 s(97.35%)p0.00(0.04%)d0.03(2.61%)	0.000039971	-	4.200424402 Hartree
84	RY(8)C4 s(0.00%)p1.00(3.07%)d31.61(96.93%)	0.000027354	-	1.776831794 Hartree
85	RY(9)C4 s(6.26%)p0.80(5.00%)d14.19(88.75%)	0.000026328	-	2.186935803 Hartree
86	RY(10)C4 s(1.79%)p0.18(0.32%)d54.75(97.89%)	0.000002065	-	2.336644665 Hartree
87	RY(1)C5 s(1.33%)p68.10(90.64%)d6.04(8.03%)	0.004129012	-	1.263540799 Hartree
88	RY(2)C5 s(2.81%)p34.02(95.55%)d0.58(1.64%)	0.002142220	-	0.746195434 Hartree
89	RY(3)C5 s(0.00%)p1.00(3.09%)d31.34(96.91%)	0.000930712	-	1.893774795 Hartree
90	RY(4)C5 s(79.55%)p0.09(7.00%)d0.17(13.45%)	0.000528148	-	1.097345156 Hartree
91	RY(5)C5 s(0.00%)p1.00(81.16%)d0.23(18.84%)	0.000315174	-	0.810501248 Hartree
92	RY(6)C5 s(7.74%)p0.10(0.74%)d11.82(91.51%)	0.000098641	-	2.219118139 Hartree
93	RY(7)C5 s(99.03%)p0.00(0.22%)d0.01(0.76%)	0.000033273	-	4.199568814 Hartree
94	RY(8)C5 s(8.20%)p0.36(2.98%)d10.84(88.83%)	0.000006867	-	2.129707374 Hartree
95	RY(9)C5 s(0.00%)p1.00(15.79%)d5.33(84.21%)	0.000003342	-	1.630269797 Hartree
96	RY(10)C5 s(1.42%)p2.11(3.00%)d67.33(95.58%)	0.000000780	-	2.277411877 Hartree
97	RY(1)C6 s(3.83%)p21.72(83.27%)d3.36(12.89%)	0.004067713	-	1.157449959 Hartree
98	RY(2)C6 s(1.65%)p57.82(95.64%)d1.64(2.71%)	0.002618892	-	0.801837502 Hartree
99	RY(3)C6 s(0.00%)p1.00(92.45%)d0.08(7.55%)	0.000975961	-	0.678085482 Hartree
100	RY(4)C6 s(0.00%)p1.00(1.64%)d60.06(98.36%)	0.000541571	-	1.894424274 Hartree
101	RY(5)C6 s(63.14%)p0.15(9.47%)d0.43(27.39%)	0.000513646	-	1.313021340 Hartree
102	RY(6)C6 s(51.34%)p0.02(1.01%)d0.93(47.65%)	0.000061757	-	3.152232308 Hartree
103	RY(7)C6 s(43.16%)p0.12(5.17%)d1.20(51.68%)	0.000037095	-	2.230561588 Hartree
104	RY(8)C6 s(28.71%)p0.17(4.97%)d2.31(66.32%)	0.000003767	-	2.804505504 Hartree
105	RY(9)C6 s(0.00%)p1.00(5.97%)d15.76(94.03%)	0.000000363	-	1.790832452 Hartree
106	RY(10)C6 s(8.27%)p0.07(0.58%)d11.02(91.15%)	0.000000403	-	2.399877070 Hartree
107	RY(1)C7 s(0.82%)p99.99(98.32%)d1.04(0.86%)	0.004095073	-	0.770258399 Hartree
108	RY(2)C7 s(5.56%)p15.48(86.02%)d1.52(8.43%)	0.001988734	-	0.952452178 Hartree
109	RY(3)C7 s(0.00%)p1.00(1.37%)d71.88(98.63%)	0.001119235	-	2.043581269 Hartree
110	RY(4)C7 s(0.00%)p1.00(83.16%)d0.20(16.84%)	0.000368847	-	0.800353786 Hartree
111	RY(5)C7 s(75.16%)p0.04(2.73%)d0.29(22.11%)	0.000196402	-	1.291563375 Hartree
112	RY(6)C7 s(15.32%)p0.59(9.07%)d4.94(75.62%)	0.000086400	-	2.051816646 Hartree
113	RY(7)C7 s(95.83%)p0.01(0.91%)d0.03(3.26%)	0.000027468	-	3.978539210 Hartree
114	RY(8)C7 s(6.82%)p0.48(3.25%)d13.18(89.92%)	0.000006010	-	2.243595926 Hartree
115	RY(9)C7 s(0.00%)p1.00(15.54%)d5.44(84.46%)	0.000005538	-	1.655402048 Hartree
116	RY(10)C7 s(0.42%)p0.03(0.01%)d99.99(99.57%)	0.000001726	-	2.516307098 Hartree
117	RY(1)C8 s(7.04%)p13.19(92.90%)d0.01(0.06%)	0.003197510	-	0.890092929 Hartree
118	RY(2)C8 s(7.81%)p11.38(88.84%)d0.43(3.36%)	0.001746882	-	0.717481706 Hartree
119	RY(3)C8 s(0.00%)p1.00(72.01%)d0.39(27.99%)	0.001063454	-	1.027964453 Hartree
120	RY(4)C8 s(0.00%)p1.00(25.62%)d2.90(74.38%)	0.000384207	-	1.617726895 Hartree
121	RY(5)C8 s(76.84%)p0.19(14.56%)d0.11(8.59%)	0.000267567	-	1.226930185 Hartree
122	RY(6)C8 s(13.55%)p0.09(1.29%)d6.29(85.17%)	0.000056640	-	2.556752801 Hartree
123	RY(7)C8 s(11.95%)p0.11(1.29%)d7.26(86.76%)	0.000023764	-	2.509623503 Hartree
124	RY(8)C8 s(0.00%)p1.00(2.49%)d39.18(97.51%)	0.000020355	-	1.870908296 Hartree
125	RY(9)C8 s(82.24%)p0.02(1.51%)d0.20(16.25%)	0.000012130	-	3.765715324 Hartree
126	RY(10)C8 s(0.46%)p0.07(0.03%)d99.99(99.51%)	0.000000991	-	2.320757766 Hartree
127	RY(1)H9 s(100.00%)	0.000814087	-	0.556394645 Hartree
128	RY(1)H10 s(100.00%)	0.000725481	-	0.575456003 Hartree
129	RY(1)H11 s(100.00%)	0.000961856	-	0.587996360 Hartree
130	RY(1)H12 s(100.00%)	0.001639782	-	0.655148417 Hartree
131	RY(1)H13 s(100.00%)	0.001639782	-	0.655148417 Hartree
132	RY(1)H14 s(100.00%)	0.000500347	-	0.603630133 Hartree

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy	Actions
1	CR(1)C1	118	1.999994087	-	-10.240032480 Hartree
2	CR(1)O2	119	1.999997801	-	-19.182762313 Hartree
3	CR(1)C3	120	1.999995624	-	-10.272209649 Hartree
4	CR(1)C4	121	1.999996367	-	-10.191509351 Hartree
5	CR(1)C5	122	1.999996453	-	-10.204269046 Hartree
6	CR(1)C6	123	1.999995987	-	-10.211301171 Hartree
7	CR(1)C7	124	1.999996651	-	-10.208712633 Hartree
8	CR(1)C8	125	1.999996207	-	-10.183738227 Hartree
9	LP(1)O2	126	1.959338781	-	-0.479719092 Hartree
10	LP(2)O2	127	1.827839002	-	-0.307392608 Hartree
11	BD(1)C1-O2	128, 129	1.990274164	-	-0.721914123 Hartree
12	BD(1)C1-H12	130, 131	1.995324142	-	-0.498353700 Hartree
13	BD(1)C1-H13	132, 133	1.995324142	-	-0.498353700 Hartree
14	BD(1)C1-H14	134, 135	1.991609323	-	-0.499137477 Hartree
15	BD(1)O2-C3	136, 137	1.993362184	-	-0.803404925 Hartree
16	BD(1)C3-C4	138, 139	1.965881672	-	-0.595410140 Hartree
17	BD(2)C3-C4	140, 141	1.658522254	-	-0.249938539 Hartree
18	BD(1)C3-C8	142, 143	1.976002484	-	-0.606228682 Hartree
19	BD(1)C4-C5	144, 145	1.981801161	-	-0.588032563 Hartree
20	BD(1)C4-H11	146, 147	1.973012998	-	-0.481596156 Hartree
21	BD(1)C5-C6	148, 149	1.948683914	-	-0.579041555 Hartree
22	BD(2)C5-C6	150, 151	1.708019002	-	-0.247326955 Hartree
23	BD(1)C5-H10	152, 153	1.972158093	-	-0.487883034 Hartree
24	BD(1)C6-C7	154, 155	1.984005661	-	-0.611586794 Hartree
25	BD(1)C6-H9	156, 157	1.986251427	-	-0.505317931 Hartree
26	BD(1)C7-C8	158, 159	1.989164019	-	-0.645833274 Hartree
27	BD(2)C7-C8	160, 161	1.908406789	-	-0.288253553 Hartree
28	BD(3)C7-C8	162, 163	1.708222491	-	-0.262263623 Hartree
29	BD*(1)C1-O2		0.008544114	-	0.286169913 Hartree
30	BD*(1)C1-H12		0.018235734	-	0.438336044 Hartree
31	BD*(1)C1-H13		0.018235734	-	0.438336044 Hartree
32	BD*(1)C1-H14		0.007392564	-	0.458141031 Hartree
33	BD*(1)O2-C3		0.047070831	-	0.382776834 Hartree
34	BD*(1)C3-C4		0.027010678	-	0.539576769 Hartree
35	BD*(2)C3-C4		0.401181157	β	0.021820911 Hartree
36	BD*(1)C3-C8		0.042129592	β	0.531345055 Hartree
37	BD*(1)C4-C5		0.010243332	β	0.576725368 Hartree
38	BD*(1)C4-H11		0.010948307	β	0.479895683 Hartree
39	BD*(1)C5-C6		0.016985568	β	0.539967226 Hartree
40	BD*(2)C5-C6		0.383562699	β	0.021304610 Hartree
41	BD*(1)C5-H10		0.011595215	β	0.476244845 Hartree
42	BD*(1)C6-C7		0.016133913	β	0.575183076 Hartree
43	BD*(1)C6-H9		0.018433226	β	0.477071381 Hartree
44	BD*(1)C7-C8		0.014229475	β	0.744293768 Hartree
45	BD*(2)C7-C8		0.084470423	β	0.140067950 Hartree
46	BD*(3)C7-C8		0.273287322	β	0.104628620 Hartree
47	RY(1)C1	164	0.002296423	β	1.083406384 Hartree
48	RY(2)C1	165	0.001590278	β	0.770120211 Hartree
49	RY(3)C1	166	0.001240968	β	2.002103442 Hartree
50	RY(4)C1	167	0.000264713	β	0.597378651 Hartree
51	RY(5)C1	168	0.000264034	β	1.776444367 Hartree
52	RY(6)C1	169	0.000120275	β	1.423540774 Hartree
53	RY(7)C1	170	0.000009736	β	3.150582224 Hartree
54	RY(8)C1	171	0.000002343	β	2.098572111 Hartree
55	RY(9)C1	172	0.000001130	β	1.929381394 Hartree
56	RY(10)C1	173	0.000000250	β	2.637412945 Hartree
57	RY(1)O2	174	0.002310501	β	1.057544447 Hartree
58	RY(2)O2	175	0.002193240	β	1.140326611 Hartree
59	RY(3)O2	176	0.000472564	β	1.870552988 Hartree
60	RY(4)O2	177	0.000345299	β	2.118451407 Hartree
61	RY(5)O2	178	0.000198253	β	1.959116173 Hartree
62	RY(6)O2	179	0.000065203	β	2.879762851 Hartree
63	RY(7)O2	180	0.000014796	β	2.618827143 Hartree
64	RY(8)O2	181	0.000007802	β	1.879641386 Hartree
65	RY(9)O2	182	0.000008707	β	2.525862911 Hartree
66	RY(10)O2	183	0.000005934	β	2.279072708 Hartree
67	RY(1)C3	184	0.007293261	β	1.019706850 Hartree
68	RY(2)C3	185	0.004389593	β	1.045292010 Hartree
69	RY(3)C3	186	0.003164026	β	1.563783165 Hartree
70	RY(4)C3	187	0.002120026	β	1.994859231 Hartree
71	RY(5)C3	188	0.000777058	β	2.332852246 Hartree
72	RY(6)C3	189	0.000747986	β	1.916689126 Hartree
73	RY(7)C3	190	0.000429105	β	0.659753621 Hartree
74	RY(8)C3	191	0.000160639	β	2.594132353 Hartree
75	RY(9)C3	192	0.000026764	β	3.346291252 Hartree
76	RY(10)C3	193	0.000003855	β	2.356444311 Hartree
77	RY(1)C4	194	0.003928756	β	1.254496417 Hartree
78	RY(2)C4	195	0.002638401	β	0.759681891 Hartree
79	RY(3)C4	196	0.000699033	β	1.094329908 Hartree
80	RY(4)C4	197	0.000662951	β	0.981857452 Hartree
81	RY(5)C4	198	0.000525424	β	1.604580674 Hartree
82	RY(6)C4	199	0.000102590	β	2.267808394 Hartree
83	RY(7)C4	200	0.000039971	β	4.200424402 Hartree
84	RY(8)C4	201	0.000027354	β	1.776831794 Hartree
85	RY(9)C4	202	0.000026328	β	2.186935803 Hartree
86	RY(10)C4	203	0.000002065	β	2.336644665 Hartree
87	RY(1)C5	204	0.004129012	β	1.263540799 Hartree
88	RY(2)C5	205	0.002142220	β	0.746195434 Hartree
89	RY(3)C5	206	0.000930712	β	1.893774795 Hartree
90	RY(4)C5	207	0.000528148	β	1.097345156 Hartree
91	RY(5)C5	208	0.000315174	β	0.810501248 Hartree
92	RY(6)C5	209	0.000098641	β	2.219118139 Hartree
93	RY(7)C5	210	0.000033273	β	4.199568814 Hartree
94	RY(8)C5	211	0.000006867	β	2.129707374 Hartree
95	RY(9)C5	212	0.000003342	β	1.630269797 Hartree
96	RY(10)C5	213	0.000000780	β	2.277411877 Hartree
97	RY(1)C6	214	0.004067713	β	1.157449959 Hartree
98	RY(2)C6	215	0.002618892	β	0.801837502 Hartree
99	RY(3)C6	216	0.000975961	β	0.678085482 Hartree
100	RY(4)C6	217	0.000541571	β	1.894424274 Hartree
101	RY(5)C6	218	0.000513646	β	1.313021340 Hartree
102	RY(6)C6	219	0.000061757	β	3.152232308 Hartree
103	RY(7)C6	220	0.000037095	β	2.230561588 Hartree
104	RY(8)C6	221	0.000003767	β	2.804505504 Hartree
105	RY(9)C6	222	0.000000363	β	1.790832452 Hartree
106	RY(10)C6	223	0.000000403	β	2.399877070 Hartree
107	RY(1)C7	224	0.004095073	β	0.770258399 Hartree
108	RY(2)C7	225	0.001988734	β	0.952452178 Hartree
109	RY(3)C7	226	0.001119235	β	2.043581269 Hartree
110	RY(4)C7	227	0.000368847	β	0.800353786 Hartree
111	RY(5)C7	228	0.000196402	β	1.291563375 Hartree
112	RY(6)C7	229	0.000086400	β	2.051816646 Hartree
113	RY(7)C7	230	0.000027468	β	3.978539210 Hartree
114	RY(8)C7	231	0.000006010	β	2.243595926 Hartree
115	RY(9)C7	232	0.000005538	β	1.655402048 Hartree
116	RY(10)C7	233	0.000001726	β	2.516307098 Hartree
117	RY(1)C8	234	0.003197510	β	0.890092929 Hartree
118	RY(2)C8	235	0.001746882	β	0.717481706 Hartree
119	RY(3)C8	236	0.001063454	β	1.027964453 Hartree
120	RY(4)C8	237	0.000384207	β	1.617726895 Hartree
121	RY(5)C8	238	0.000267567	β	1.226930185 Hartree
122	RY(6)C8	239	0.000056640	β	2.556752801 Hartree
123	RY(7)C8	240	0.000023764	β	2.509623503 Hartree
124	RY(8)C8	241	0.000020355	β	1.870908296 Hartree
125	RY(9)C8	242	0.000012130	β	3.765715324 Hartree
126	RY(10)C8	243	0.000000991	β	2.320757766 Hartree
127	RY(1)H9	244	0.000814087	β	0.556394645 Hartree
128	RY(1)H10	245	0.000725481	β	0.575456003 Hartree
129	RY(1)H11	246	0.000961856	β	0.587996360 Hartree
130	RY(1)H12	247	0.001639782	β	0.655148417 Hartree
131	RY(1)H13	248	0.001639782	β	0.655148417 Hartree
132	RY(1)H14	249	0.000500347	β	0.603630133 Hartree

REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850