WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C7H6F(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-369.878004201 Hartree
Dipole Moment	1.6226 Debye
Server	batch (342985)
CPU time	30.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.9959241	0.16664609021
b	1.4048104	0.04685943100
c	1.0964876	0.03657488942

Atom	Symbol	Charge
1	C	0.266635
2	C	0.051927
3	C	-0.134802
4	C	-0.121093
5	C	-0.076966
6	C	-0.118186
7	C	-0.129517
8	H	0.215028
9	H	0.217993
10	H	0.226616
11	H	0.217787
12	H	0.209218
13	F	-0.087680
14	H	0.263039

Display Range		- / 132
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-24.98975 Hartree
2	-	2	-10.56934 Hartree
3	-	2	-10.43351 Hartree
4	-	2	-10.41116 Hartree
5	-	2	-10.40744 Hartree
6	-	2	-10.40474 Hartree
7	-	2	-10.39015 Hartree
8	-	2	-10.38970 Hartree
9	-	2	-1.51658 Hartree
10	-	2	-1.05060 Hartree
11	-	2	-0.97101 Hartree
12	-	2	-0.93571 Hartree
13	-	2	-0.89915 Hartree
14	-	2	-0.80861 Hartree
15	-	2	-0.80427 Hartree
16	-	2	-0.76687 Hartree
17	-	2	-0.73925 Hartree
18	-	2	-0.72717 Hartree
19	-	2	-0.68422 Hartree
20	-	2	-0.64180 Hartree
21	-	2	-0.63744 Hartree
22	-	2	-0.61050 Hartree
23	-	2	-0.59810 Hartree
24	-	2	-0.55971 Hartree
25	-	2	-0.54482 Hartree
26	-	2	-0.53853 Hartree
27	-	2	-0.46637 Hartree
28	-	2	-0.44049 Hartree
29	-	0	-0.32449 Hartree
30	-	0	-0.19792 Hartree
31	-	0	-0.18109 Hartree
32	-	0	-0.08217 Hartree
33	-	0	-0.07331 Hartree
34	-	0	-0.05660 Hartree
35	-	0	-0.04190 Hartree
36	-	0	-0.01902 Hartree
37	-	0	-0.01269 Hartree
38	-	0	0.02097 Hartree
39	-	0	0.02955 Hartree
40	-	0	0.04227 Hartree
41	-	0	0.10181 Hartree
42	-	0	0.10894 Hartree
43	-	0	0.13075 Hartree
44	-	0	0.14506 Hartree
45	-	0	0.26678 Hartree
46	-	0	0.29547 Hartree
47	-	0	0.31129 Hartree
48	-	0	0.32985 Hartree
49	-	0	0.33855 Hartree
50	-	0	0.35165 Hartree
51	-	0	0.35675 Hartree
52	-	0	0.38521 Hartree
53	-	0	0.40198 Hartree
54	-	0	0.40569 Hartree
55	-	0	0.41558 Hartree
56	-	0	0.42665 Hartree
57	-	0	0.43385 Hartree
58	-	0	0.44429 Hartree
59	-	0	0.47708 Hartree
60	-	0	0.50489 Hartree
61	-	0	0.57341 Hartree
62	-	0	0.59694 Hartree
63	-	0	0.63015 Hartree
64	-	0	0.65734 Hartree
65	-	0	0.65872 Hartree
66	-	0	0.69430 Hartree
67	-	0	0.70489 Hartree
68	-	0	0.71354 Hartree
69	-	0	0.74525 Hartree
70	-	0	0.76227 Hartree
71	-	0	0.78103 Hartree
72	-	0	0.78990 Hartree
73	-	0	0.89431 Hartree
74	-	0	0.90577 Hartree
75	-	0	0.94022 Hartree
76	-	0	0.95942 Hartree
77	-	0	0.98744 Hartree
78	-	0	1.01652 Hartree
79	-	0	1.05186 Hartree
80	-	0	1.10381 Hartree
81	-	0	1.11380 Hartree
82	-	0	1.18376 Hartree
83	-	0	1.23375 Hartree
84	-	0	1.23550 Hartree
85	-	0	1.25034 Hartree
86	-	0	1.25773 Hartree
87	-	0	1.28621 Hartree
88	-	0	1.29129 Hartree
89	-	0	1.31077 Hartree
90	-	0	1.42573 Hartree
91	-	0	1.51241 Hartree
92	-	0	1.52349 Hartree
93	-	0	1.57393 Hartree
94	-	0	1.58794 Hartree
95	-	0	1.65429 Hartree
96	-	0	1.68790 Hartree
97	-	0	1.72563 Hartree
98	-	0	1.73519 Hartree
99	-	0	1.75548 Hartree
100	-	0	1.77759 Hartree
101	-	0	1.80186 Hartree
102	-	0	1.82082 Hartree
103	-	0	1.90300 Hartree
104	-	0	1.91504 Hartree
105	-	0	1.92424 Hartree
106	-	0	1.97869 Hartree
107	-	0	2.00693 Hartree
108	-	0	2.05992 Hartree
109	-	0	2.07815 Hartree
110	-	0	2.10497 Hartree
111	-	0	2.11210 Hartree
112	-	0	2.27507 Hartree
113	-	0	2.29488 Hartree
114	-	0	2.36113 Hartree
115	-	0	2.37855 Hartree
116	-	0	2.40642 Hartree
117	-	0	2.48038 Hartree
118	-	0	2.49857 Hartree
119	-	0	2.50553 Hartree
120	-	0	2.59795 Hartree
121	-	0	2.66386 Hartree
122	-	0	2.83977 Hartree
123	-	0	2.86935 Hartree
124	-	0	3.12606 Hartree
125	-	0	3.78879 Hartree
126	-	0	3.86830 Hartree
127	-	0	3.90910 Hartree
128	-	0	3.94990 Hartree
129	-	0	4.12402 Hartree
130	-	0	4.16999 Hartree
131	-	0	4.43045 Hartree
132	-	0	4.47590 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	0.58701
2	C	-0.19702
3	C	-0.13819
4	C	-0.22170
5	C	-0.09509
6	C	-0.21742
7	C	-0.13962
8	H	0.27662
9	H	0.28331
10	H	0.28089
11	H	0.28356
12	H	0.27163
13	F	-0.21323
14	H	0.23925

Display Range		- / 132
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999242197	-10.472252575 Hartree
2	C1 Val(2S)	1.020631413	-0.531639138 Hartree
3	C1 Ryd(3S)	0.003733808	0.779120132 Hartree
4	C1 Ryd(4S)	0.000123247	3.616363727 Hartree
5	C1 Val(2p)	0.803105426	-0.283368153 Hartree
6	C1 Ryd(3p)	0.008700992	0.654338399 Hartree
7	C1 Val(2p)	0.940024448	-0.291623617 Hartree
8	C1 Ryd(3p)	0.004328100	0.379617701 Hartree
9	C1 Val(2p)	0.623345289	-0.380377623 Hartree
10	C1 Ryd(3p)	0.000703204	0.330752405 Hartree
11	C1 Ryd(3d)	0.003027980	2.088829582 Hartree
12	C1 Ryd(3d)	0.001695870	1.628840211 Hartree
13	C1 Ryd(3d)	0.001101347	1.583835400 Hartree
14	C1 Ryd(3d)	0.002547612	2.014224585 Hartree
15	C1 Ryd(3d)	0.000681852	1.994475017 Hartree
16	C2 Cor(1S)	1.998953955	-10.298074254 Hartree
17	C2 Val(2S)	0.942695924	-0.408393723 Hartree
18	C2 Ryd(3S)	0.000475794	0.807100015 Hartree
19	C2 Ryd(4S)	0.000049047	3.981245959 Hartree
20	C2 Val(2p)	1.115316827	-0.280402337 Hartree
21	C2 Ryd(3p)	0.005414820	0.811668501 Hartree
22	C2 Val(2p)	1.055963179	-0.301436939 Hartree
23	C2 Ryd(3p)	0.004707726	0.949587596 Hartree
24	C2 Val(2p)	1.070200995	-0.327180279 Hartree
25	C2 Ryd(3p)	0.000332072	0.480642285 Hartree
26	C2 Ryd(3d)	0.000605097	2.239912622 Hartree
27	C2 Ryd(3d)	0.000731185	1.694847683 Hartree
28	C2 Ryd(3d)	0.000209018	1.644535965 Hartree
29	C2 Ryd(3d)	0.000954821	2.179886735 Hartree
30	C2 Ryd(3d)	0.000406012	2.072462653 Hartree
31	C3 Cor(1S)	1.999074042	-10.268750006 Hartree
32	C3 Val(2S)	0.983550578	-0.392129101 Hartree
33	C3 Ryd(3S)	0.000575219	0.980142904 Hartree
34	C3 Ryd(4S)	0.000030624	3.860388325 Hartree
35	C3 Val(2p)	1.152562053	-0.252476297 Hartree
36	C3 Ryd(3p)	0.004474442	0.823587724 Hartree
37	C3 Val(2p)	1.100119003	-0.248448955 Hartree
38	C3 Ryd(3p)	0.004011436	0.640067595 Hartree
39	C3 Val(2p)	0.890472285	-0.302465238 Hartree
40	C3 Ryd(3p)	0.000507122	0.434727753 Hartree
41	C3 Ryd(3d)	0.000946465	2.141466738 Hartree
42	C3 Ryd(3d)	0.000310817	1.627722157 Hartree
43	C3 Ryd(3d)	0.000517027	1.681761326 Hartree
44	C3 Ryd(3d)	0.000579094	2.185925054 Hartree
45	C3 Ryd(3d)	0.000459836	2.076897813 Hartree
46	C4 Cor(1S)	1.999171383	-10.253429067 Hartree
47	C4 Val(2S)	0.996149578	-0.386044111 Hartree
48	C4 Ryd(3S)	0.000606381	0.955188463 Hartree
49	C4 Ryd(4S)	0.000023573	3.887118101 Hartree
50	C4 Val(2p)	1.178354854	-0.243264612 Hartree
51	C4 Ryd(3p)	0.005569698	0.828445699 Hartree
52	C4 Val(2p)	1.076177074	-0.230536142 Hartree
53	C4 Ryd(3p)	0.004768154	0.623494162 Hartree
54	C4 Val(2p)	0.957793138	-0.289723148 Hartree
55	C4 Ryd(3p)	0.000372496	0.447893984 Hartree
56	C4 Ryd(3d)	0.000807953	2.151426006 Hartree
57	C4 Ryd(3d)	0.000395923	1.631531994 Hartree
58	C4 Ryd(3d)	0.000341136	1.700174499 Hartree
59	C4 Ryd(3d)	0.000721200	2.169775932 Hartree
60	C4 Ryd(3d)	0.000446523	2.066198185 Hartree
61	C5 Cor(1S)	1.999147164	-10.265078500 Hartree
62	C5 Val(2S)	1.006876690	-0.395606696 Hartree
63	C5 Ryd(3S)	0.000475976	0.952860676 Hartree
64	C5 Ryd(4S)	0.000030280	3.879995261 Hartree
65	C5 Val(2p)	1.043028791	-0.225857217 Hartree
66	C5 Ryd(3p)	0.003947854	0.519715943 Hartree
67	C5 Val(2p)	1.217018013	-0.248471377 Hartree
68	C5 Ryd(3p)	0.005337485	0.928441260 Hartree
69	C5 Val(2p)	0.816049712	-0.289739661 Hartree
70	C5 Ryd(3p)	0.000174729	0.445022185 Hartree
71	C5 Ryd(3d)	0.000695807	2.169190656 Hartree
72	C5 Ryd(3d)	0.000520175	1.725307085 Hartree
73	C5 Ryd(3d)	0.000397577	1.588241358 Hartree
74	C5 Ryd(3d)	0.000946168	2.137866102 Hartree
75	C5 Ryd(3d)	0.000446424	2.054287202 Hartree
76	C6 Cor(1S)	1.999173516	-10.252970999 Hartree
77	C6 Val(2S)	0.997026653	-0.385690809 Hartree
78	C6 Ryd(3S)	0.000600239	0.952979876 Hartree
79	C6 Ryd(4S)	0.000025070	3.891417335 Hartree
80	C6 Val(2p)	1.177337444	-0.242375078 Hartree
81	C6 Ryd(3p)	0.005468512	0.830219723 Hartree
82	C6 Val(2p)	1.077855356	-0.229663249 Hartree
83	C6 Ryd(3p)	0.004748856	0.624084616 Hartree
84	C6 Val(2p)	0.952128657	-0.288979180 Hartree
85	C6 Ryd(3p)	0.000330012	0.448668553 Hartree
86	C6 Ryd(3d)	0.000821559	2.152324677 Hartree
87	C6 Ryd(3d)	0.000396874	1.631969329 Hartree
88	C6 Ryd(3d)	0.000350460	1.700872564 Hartree
89	C6 Ryd(3d)	0.000715733	2.168625576 Hartree
90	C6 Ryd(3d)	0.000445088	2.065575786 Hartree
91	C7 Cor(1S)	1.999081922	-10.264979926 Hartree
92	C7 Val(2S)	0.984734457	-0.389150379 Hartree
93	C7 Ryd(3S)	0.000590654	0.966292327 Hartree
94	C7 Ryd(4S)	0.000031590	3.882176478 Hartree
95	C7 Val(2p)	1.156790619	-0.250319358 Hartree
96	C7 Ryd(3p)	0.004565809	0.823400198 Hartree
97	C7 Val(2p)	1.099170786	-0.245272429 Hartree
98	C7 Ryd(3p)	0.005490155	0.645503464 Hartree
99	C7 Val(2p)	0.885742473	-0.299440871 Hartree
100	C7 Ryd(3p)	0.000617740	0.438336078 Hartree
101	C7 Ryd(3d)	0.000925764	2.153997699 Hartree
102	C7 Ryd(3d)	0.000311681	1.631040570 Hartree
103	C7 Ryd(3d)	0.000497253	1.684508235 Hartree
104	C7 Ryd(3d)	0.000607049	2.186706713 Hartree
105	C7 Ryd(3d)	0.000459049	2.077265837 Hartree
106	H8 Val(1S)	0.722154688	-0.073023363 Hartree
107	H8 Ryd(2S)	0.001224592	0.400611163 Hartree
108	H9 Val(1S)	0.716128493	-0.049859823 Hartree
109	H9 Ryd(2S)	0.000560539	0.409421788 Hartree
110	H10 Val(1S)	0.718526258	-0.055883656 Hartree
111	H10 Ryd(2S)	0.000586547	0.404164881 Hartree
112	H11 Val(1S)	0.715884790	-0.050612351 Hartree
113	H11 Ryd(2S)	0.000554760	0.408762195 Hartree
114	H12 Val(1S)	0.727620812	-0.080524436 Hartree
115	H12 Ryd(2S)	0.000747051	0.397412727 Hartree
116	F13 Cor(1S)	1.999924978	-24.716278903 Hartree
117	F13 Val(2S)	1.818592781	-1.531529151 Hartree
118	F13 Ryd(3S)	0.000302976	1.812643951 Hartree
119	F13 Ryd(4S)	0.000033413	3.603269461 Hartree
120	F13 Val(2p)	1.718642832	-0.693539861 Hartree
121	F13 Ryd(3p)	0.000442870	1.303872303 Hartree
122	F13 Val(2p)	1.877378556	-0.675072801 Hartree
123	F13 Ryd(3p)	0.001119279	1.273516268 Hartree
124	F13 Val(2p)	1.790309095	-0.661989347 Hartree
125	F13 Ryd(3p)	0.000501876	1.014335472 Hartree
126	F13 Ryd(3d)	0.001291463	2.359815819 Hartree
127	F13 Ryd(3d)	0.001951687	1.755614830 Hartree
128	F13 Ryd(3d)	0.000691073	1.642242493 Hartree
129	F13 Ryd(3d)	0.001760131	1.996939147 Hartree
130	F13 Ryd(3d)	0.000285163	1.900140264 Hartree
131	H14 Val(1S)	0.759817476	-0.156724492 Hartree
132	H14 Ryd(2S)	0.000933581	0.383005452 Hartree

Display Range		- / 132
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(38.06%)p1.63(61.90%)d0.00(0.04%)	0.989252277	-0.355251930 Hartree
2	BD(1)C2(C1) 2s(27.90%)p2.58(72.05%)d0.00(0.05%)	1.038772677	-0.375401092 Hartree
3	BD(1)C1(F13) 1s(25.68%)p2.88(73.85%)d0.02(0.47%)	0.531671045	-0.287648320 Hartree
4	BD(1)F13(C1) 13s(33.14%)p2.01(66.77%)d0.00(0.09%)	1.472953818	-0.972709844 Hartree
5	BD(1)C1(H14) 1s(36.35%)p1.75(63.57%)d0.00(0.08%)	1.252405727	-0.423731410 Hartree
6	BD(1)H14(C1) 14s(100.00%)	0.759806228	-0.154675400 Hartree
7	BD(1)C2(C3) 2s(36.23%)p1.76(63.73%)d0.00(0.04%)	1.037643920	-0.303611427 Hartree
8	BD(1)C3(C2) 3s(33.63%)p1.97(66.31%)d0.00(0.05%)	0.961758752	-0.260834210 Hartree
9	BD(2)C2(C3) 2s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.070112673	-0.327280062 Hartree
10	BD(2)C3(C2) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.890470475	-0.300753232 Hartree
11	BD(1)C2(C7) 2s(35.83%)p1.79(64.13%)d0.00(0.04%)	1.039125460	-0.303461835 Hartree
12	BD(1)C7(C2) 7s(33.56%)p1.98(66.38%)d0.00(0.05%)	0.962059027	-0.258415954 Hartree
13	BD(1)C3(C4) 3s(35.52%)p1.81(64.44%)d0.00(0.04%)	1.014192532	-0.269329186 Hartree
14	BD(1)C4(C3) 4s(33.96%)p1.94(65.99%)d0.00(0.04%)	0.979270252	-0.252541824 Hartree
15	BD(1)C3(H12) 3s(30.80%)p2.24(69.15%)d0.00(0.05%)	1.264181480	-0.346637403 Hartree
16	BD(1)H12(C3) 12s(100.00%)	0.727618642	-0.079600700 Hartree
17	BD(1)C4(C5) 4s(34.23%)p1.92(65.72%)d0.00(0.05%)	0.999784469	-0.259014411 Hartree
18	BD(1)C5(C4) 5s(34.34%)p1.91(65.62%)d0.00(0.05%)	0.998122869	-0.258341301 Hartree
19	BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.958267913	-0.289822610 Hartree
20	BD(2)C5(C4) 5s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.816378174	-0.289209182 Hartree
21	BD(1)C4(H11) 4s(31.77%)p2.15(68.18%)d0.00(0.05%)	1.276275956	-0.330614409 Hartree
22	BD(1)H11(C4) 11s(100.00%)	0.715883257	-0.049821280 Hartree
23	BD(1)C5(C6) 5s(34.35%)p1.91(65.60%)d0.00(0.05%)	0.999156279	-0.258607787 Hartree
24	BD(1)C6(C5) 6s(34.17%)p1.92(65.78%)d0.00(0.05%)	0.998972904	-0.258427262 Hartree
25	BD(1)C5(H10) 5s(31.27%)p2.20(68.67%)d0.00(0.05%)	1.274110867	-0.335792983 Hartree
26	BD(1)H10(C5) 10s(100.00%)	0.718524370	-0.055010020 Hartree
27	BD(1)C6(C7) 6s(34.03%)p1.94(65.93%)d0.00(0.04%)	0.981606865	-0.251736313 Hartree
28	BD(1)C7(C6) 7s(35.36%)p1.83(64.60%)d0.00(0.04%)	1.012402784	-0.266066111 Hartree
29	BD(2)C6(C7) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.952609024	-0.289047547 Hartree
30	BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.885978907	-0.299174092 Hartree
31	BD(1)C6(H9) 6s(31.76%)p2.15(68.19%)d0.00(0.05%)	1.276257960	-0.329961677 Hartree
32	BD(1)H9(C6) 9s(100.00%)	0.716126883	-0.049049680 Hartree
33	BD(1)C7(H8) 7s(31.04%)p2.22(68.91%)d0.00(0.05%)	1.270088664	-0.344117744 Hartree
34	BD(1)H8(C7) 8s(100.00%)	0.722150564	-0.071741851 Hartree
35	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999246026	-10.472323808 Hartree
36	CR(1)C2 s(100.00%)	1.998953394	-10.298455467 Hartree
37	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999076374	-10.269140293 Hartree
38	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999173709	-10.253741715 Hartree
39	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999149402	-10.265452460 Hartree
40	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999175779	-10.253285778 Hartree
41	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999084345	-10.265385693 Hartree
42	CR(1)F13 s(100.00%)	1.999924690	-24.716985158 Hartree
43	LP*(1)C1 s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.624313540	-0.381636458 Hartree
44	LP(1)F13 s(66.85%)p0.50(33.14%)d0.00(0.01%)	1.990081105	-1.257991813 Hartree
45	LP(2)F13 s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.955174513	-0.667780059 Hartree
46	LP(3)F13 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.792889282	-0.663211716 Hartree
47	RY*(1)C1 s(10.84%)p8.09(87.77%)d0.13(1.39%)	0.008373704	0.514758226 Hartree
48	RY*(2)C1 s(9.45%)p2.27(21.43%)d7.31(69.11%)	0.003183888	1.564073519 Hartree
49	RY*(3)C1 s(0.00%)p1.00(1.85%)d52.96(98.15%)	0.002353123	1.689813632 Hartree
50	RY*(4)C1 s(19.25%)p2.82(54.25%)d1.38(26.50%)	0.001702365	1.052717131 Hartree
51	RY*(5)C1 s(45.34%)p0.59(26.74%)d0.62(27.92%)	0.000223100	1.019860417 Hartree
52	RY*(6)C1 s(0.00%)p1.00(92.49%)d0.08(7.51%)	0.000172470	0.407178690 Hartree
53	RY*(7)C1 s(73.37%)p0.02(1.69%)d0.34(24.94%)	0.000073652	3.146976739 Hartree
54	RY*(8)C1 s(0.00%)p1.00(5.74%)d16.44(94.26%)	0.000006578	1.447694529 Hartree
55	RY*(9)C1 s(21.93%)p0.39(8.54%)d3.17(69.53%)	0.000008794	2.043557853 Hartree
56	RY*(10)C1 s(19.72%)p0.01(0.26%)d4.06(80.02%)	0.000006496	2.145097242 Hartree
57	RY*(1)C2 s(1.29%)p74.09(95.90%)d2.16(2.80%)	0.005771677	0.947100690 Hartree
58	RY*(2)C2 s(0.85%)p99.99(92.28%)d8.12(6.87%)	0.004610369	1.014187306 Hartree
59	RY*(3)C2 s(0.00%)p1.00(0.56%)d99.99(99.44%)	0.000864864	1.687641860 Hartree
60	RY*(4)C2 s(0.00%)p1.00(63.18%)d0.58(36.82%)	0.000412421	0.905508501 Hartree
61	RY*(5)C2 s(84.98%)p0.00(0.34%)d0.17(14.69%)	0.000353597	1.012914537 Hartree
62	RY*(6)C2 s(10.39%)p0.27(2.80%)d8.36(86.82%)	0.000147537	1.994142219 Hartree
63	RY*(7)C2 s(5.17%)p1.63(8.40%)d16.73(86.44%)	0.000097364	2.055204903 Hartree
64	RY*(8)C2 s(0.00%)p1.00(36.27%)d1.76(63.73%)	0.000083312	1.226975356 Hartree
65	RY*(9)C2 s(60.56%)p0.00(0.13%)d0.65(39.31%)	0.000058292	3.283852360 Hartree
66	RY*(10)C2 s(36.81%)p0.01(0.24%)d1.71(62.95%)	0.000008918	2.727084635 Hartree
67	RY*(1)C3 s(0.02%)p99.99(93.11%)d99.99(6.87%)	0.004481062	1.065261433 Hartree
68	RY*(2)C3 s(0.49%)p99.99(96.93%)d5.22(2.57%)	0.002314275	0.569116446 Hartree
69	RY*(3)C3 s(0.00%)p1.00(44.31%)d1.26(55.69%)	0.001073309	1.144978308 Hartree
70	RY*(4)C3 s(0.00%)p1.00(44.98%)d1.22(55.02%)	0.000262416	1.093711759 Hartree
71	RY*(5)C3 s(95.62%)p0.01(0.55%)d0.04(3.84%)	0.000230005	0.910185527 Hartree
72	RY*(6)C3 s(3.50%)p0.99(3.47%)d26.59(93.03%)	0.000080892	2.144561814 Hartree
73	RY*(7)C3 s(54.86%)p0.01(0.67%)d0.81(44.46%)	0.000038438	3.080884991 Hartree
74	RY*(8)C3 s(5.41%)p0.99(5.36%)d16.50(89.23%)	0.000021544	2.124643695 Hartree
75	RY*(9)C3 s(0.00%)p1.00(10.76%)d8.29(89.24%)	0.000001051	1.503809163 Hartree
76	RY*(10)C3 s(40.15%)p0.00(0.01%)d1.49(59.85%)	0.000007438	2.797958979 Hartree
77	RY*(1)C4 s(0.36%)p99.99(93.14%)d17.82(6.50%)	0.005094148	1.060432999 Hartree
78	RY*(2)C4 s(0.08%)p99.99(98.44%)d17.99(1.48%)	0.002849852	0.543453449 Hartree
79	RY*(3)C4 s(0.00%)p1.00(0.94%)d99.99(99.06%)	0.000350351	1.718107465 Hartree
80	RY*(4)C4 s(0.00%)p1.00(88.23%)d0.13(11.77%)	0.000284410	0.559394464 Hartree
81	RY*(5)C4 s(94.37%)p0.00(0.06%)d0.06(5.57%)	0.000202792	0.937285725 Hartree
82	RY*(6)C4 s(2.26%)p0.68(1.54%)d42.65(96.20%)	0.000085446	2.117030277 Hartree
83	RY*(7)C4 s(45.10%)p0.02(1.04%)d1.19(53.86%)	0.000042861	3.060047693 Hartree
84	RY*(8)C4 s(10.28%)p0.57(5.88%)d8.16(83.84%)	0.000011109	2.014406253 Hartree
85	RY*(9)C4 s(0.00%)p1.00(10.88%)d8.19(89.12%)	0.000000019	1.502198010 Hartree
86	RY*(10)C4 s(47.58%)p0.00(0.01%)d1.10(52.41%)	0.000005777	2.931628579 Hartree
87	RY*(1)C5 s(0.44%)p99.99(91.50%)d18.35(8.06%)	0.004628318	1.084527634 Hartree
88	RY*(2)C5 s(0.00%)p1.00(98.41%)d0.02(1.59%)	0.002465578	0.542395626 Hartree
89	RY*(3)C5 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000627848	1.724284702 Hartree
90	RY*(4)C5 s(88.51%)p0.00(0.08%)d0.13(11.42%)	0.000159752	0.925063598 Hartree
91	RY*(5)C5 s(0.00%)p1.00(83.32%)d0.20(16.68%)	0.000136117	0.601136427 Hartree
92	RY*(6)C5 s(0.09%)p18.25(1.64%)d99.99(98.27%)	0.000101863	2.132029492 Hartree
93	RY*(7)C5 s(65.06%)p0.00(0.27%)d0.53(34.67%)	0.000040347	3.365150413 Hartree
94	RY*(8)C5 s(8.49%)p0.97(8.20%)d9.82(83.31%)	0.000011042	1.870973083 Hartree
95	RY*(9)C5 s(0.00%)p1.00(16.67%)d5.00(83.33%)	0.000000055	1.432619020 Hartree
96	RY*(10)C5 s(37.46%)p0.00(0.00%)d1.67(62.54%)	0.000004336	2.705397997 Hartree
97	RY*(1)C6 s(0.34%)p99.99(93.02%)d19.72(6.65%)	0.005024486	1.063650410 Hartree
98	RY*(2)C6 s(0.07%)p99.99(98.46%)d21.13(1.47%)	0.002817139	0.544184227 Hartree
99	RY*(3)C6 s(0.00%)p1.00(2.27%)d43.09(97.73%)	0.000350549	1.702265128 Hartree
100	RY*(4)C6 s(0.00%)p1.00(85.21%)d0.17(14.79%)	0.000245734	0.594941814 Hartree
101	RY*(5)C6 s(95.31%)p0.00(0.06%)d0.05(4.63%)	0.000212015	0.915680691 Hartree
102	RY*(6)C6 s(0.71%)p2.14(1.52%)d99.99(97.77%)	0.000090434	2.131781822 Hartree
103	RY*(7)C6 s(47.40%)p0.02(1.00%)d1.09(51.59%)	0.000042731	3.104774928 Hartree
104	RY*(8)C6 s(12.51%)p0.48(6.03%)d6.51(81.45%)	0.000010792	2.043689977 Hartree
105	RY*(9)C6 s(0.00%)p1.00(12.57%)d6.96(87.43%)	0.000000695	1.484371871 Hartree
106	RY*(10)C6 s(43.69%)p0.00(0.01%)d1.29(56.30%)	0.000006921	2.864176429 Hartree
107	RY*(1)C7 s(0.06%)p99.99(95.37%)d71.41(4.57%)	0.005483906	0.958677036 Hartree
108	RY*(2)C7 s(0.35%)p99.99(95.97%)d10.62(3.69%)	0.002955659	0.658469168 Hartree
109	RY*(3)C7 s(0.00%)p1.00(55.34%)d0.81(44.66%)	0.000961756	1.007262122 Hartree
110	RY*(4)C7 s(0.00%)p1.00(34.68%)d1.88(65.32%)	0.000226949	1.226455158 Hartree
111	RY*(5)C7 s(95.61%)p0.01(0.56%)d0.04(3.83%)	0.000208842	0.887348776 Hartree
112	RY*(6)C7 s(2.09%)p1.27(2.67%)d45.48(95.24%)	0.000082320	2.171752241 Hartree
113	RY*(7)C7 s(63.94%)p0.00(0.25%)d0.56(35.81%)	0.000037185	3.335994067 Hartree
114	RY*(8)C7 s(3.41%)p1.54(5.27%)d26.76(91.32%)	0.000038737	2.008766934 Hartree
115	RY*(9)C7 s(0.00%)p1.00(10.04%)d8.96(89.96%)	0.000001536	1.519900825 Hartree
116	RY*(10)C7 s(34.58%)p0.00(0.03%)d1.89(65.40%)	0.000006384	2.698597903 Hartree
117	RY*(1)H8 s(100.00%)	0.001228716	0.399329651 Hartree
118	RY*(1)H9 s(100.00%)	0.000562148	0.408611645 Hartree
119	RY*(1)H10 s(100.00%)	0.000588434	0.403291245 Hartree
120	RY*(1)H11 s(100.00%)	0.000556293	0.407971124 Hartree
121	RY*(1)H12 s(100.00%)	0.000749221	0.396488991 Hartree
122	RY*(1)F13 s(1.57%)p59.37(93.45%)d3.16(4.98%)	0.001479628	1.225488569 Hartree
123	RY*(2)F13 s(0.00%)p1.00(86.45%)d0.16(13.55%)	0.000559503	1.094361659 Hartree
124	RY*(3)F13 s(90.40%)p0.02(1.96%)d0.08(7.64%)	0.000108378	2.043816277 Hartree
125	RY*(4)F13 s(10.92%)p7.70(84.11%)d0.45(4.97%)	0.000021639	2.128211272 Hartree
126	RY*(5)F13 s(87.64%)p0.14(12.35%)d0.00(0.01%)	0.000007593	2.524182352 Hartree
127	RY*(6)F13 s(0.10%)p16.75(1.74%)d99.99(98.16%)	0.000012966	2.352529617 Hartree
128	RY*(7)F13 s(0.00%)p1.00(6.97%)d13.34(93.03%)	0.000000546	1.724628356 Hartree
129	RY*(8)F13 s(0.00%)p1.00(6.72%)d13.89(93.28%)	0.000004400	1.594425149 Hartree
130	RY*(9)F13 s(8.23%)p0.74(6.12%)d10.41(85.65%)	0.000004361	2.061409601 Hartree
131	RY*(10)F13 s(1.14%)p0.40(0.46%)d86.63(98.41%)	0.000005751	1.913605684 Hartree
132	RY*(1)H14 s(100.00%)	0.000944830	0.380956360 Hartree

Display Range		- / 132
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	269, 270	1.988909779	-0.870860821 Hartree
2	BD(1)C1-F13	271, 272	1.997512833	-1.370731442 Hartree
3	BD(1)C1-H14	273, 274	1.991124965	-0.806727964 Hartree
4	BD(1)C2-C3	275, 276	1.980618846	-0.896601895 Hartree
5	BD(2)C2-C3	277, 278	1.512501860	-0.445561106 Hartree
6	BD(1)C2-C7	279, 280	1.981402651	-0.894159634 Hartree
7	BD(1)C3-C4	281, 282	1.981568675	-0.868504285 Hartree
8	BD(1)C3-H12	283, 284	1.981987125	-0.715787900 Hartree
9	BD(1)C4-C5	285, 286	1.985326224	-0.867173168 Hartree
10	BD(2)C4-C5	287, 288	1.513021053	-0.421886462 Hartree
11	BD(1)C4-H11	289, 290	1.983024417	-0.695961881 Hartree
12	BD(1)C5-C6	291, 292	1.985468207	-0.867084447 Hartree
13	BD(1)C5-H10	293, 294	1.983392737	-0.703452237 Hartree
14	BD(1)C6-C7	295, 296	1.981999956	-0.866608615 Hartree
15	BD(2)C6-C7	297, 298	1.636339371	-0.429061357 Hartree
16	BD(1)C6-H9	299, 300	1.983166997	-0.695365068 Hartree
17	BD(1)C7-H8	301, 302	1.982140501	-0.711622099 Hartree
18	CR(1)C1	303	1.999246026	-10.472323808 Hartree
19	CR(1)C2	304	1.998953394	-10.298455467 Hartree
20	CR(1)C3	305	1.999076374	-10.269140293 Hartree
21	CR(1)C4	306	1.999173709	-10.253741715 Hartree
22	CR(1)C5	307	1.999149402	-10.265452460 Hartree
23	CR(1)C6	308	1.999175779	-10.253285778 Hartree
24	CR(1)C7	309	1.999084345	-10.265385693 Hartree
25	CR(1)F13	310	1.999924689	-24.716985145 Hartree
26	LP*(1)C1	311	0.624313540	-0.381636458 Hartree
27	LP(1)F13	312	1.990081104	-1.257991812 Hartree
28	LP(2)F13	313	1.955174513	-0.667780059 Hartree
29	LP(3)F13	314	1.792889282	-0.663211716 Hartree
30	RY*(1)C1	315	0.008373704	0.514758226 Hartree
31	RY*(2)C1	316	0.003183888	1.564073519 Hartree
32	RY*(3)C1	317	0.002353123	1.689813632 Hartree
33	RY*(4)C1	318	0.001702365	1.052717131 Hartree
34	RY*(5)C1	319	0.000223100	1.019860417 Hartree
35	RY*(6)C1	320	0.000172470	0.407178690 Hartree
36	RY*(7)C1	321	0.000073652	3.146976739 Hartree
37	RY*(8)C1	322	0.000006578	1.447694529 Hartree
38	RY*(9)C1	323	0.000008794	2.043557853 Hartree
39	RY*(10)C1	324	0.000006496	2.145097242 Hartree
40	RY*(1)C2	325	0.005771677	0.947100690 Hartree
41	RY*(2)C2	326	0.004610369	1.014187306 Hartree
42	RY*(3)C2	327	0.000864864	1.687641860 Hartree
43	RY*(4)C2	328	0.000412421	0.905508501 Hartree
44	RY*(5)C2	329	0.000353597	1.012914537 Hartree
45	RY*(6)C2	330	0.000147537	1.994142219 Hartree
46	RY*(7)C2	331	0.000097364	2.055204903 Hartree
47	RY*(8)C2	332	0.000083312	1.226975356 Hartree
48	RY*(9)C2	333	0.000058292	3.283852360 Hartree
49	RY*(10)C2	334	0.000008918	2.727084635 Hartree
50	RY*(1)C3	335	0.004481062	1.065261433 Hartree
51	RY*(2)C3	336	0.002314275	0.569116446 Hartree
52	RY*(3)C3	337	0.001073309	1.144978308 Hartree
53	RY*(4)C3	338	0.000262416	1.093711759 Hartree
54	RY*(5)C3	339	0.000230005	0.910185527 Hartree
55	RY*(6)C3	340	0.000080892	2.144561814 Hartree
56	RY*(7)C3	341	0.000038438	3.080884991 Hartree
57	RY*(8)C3	342	0.000021544	2.124643695 Hartree
58	RY*(9)C3	343	0.000001051	1.503809163 Hartree
59	RY*(10)C3	344	0.000007438	2.797958979 Hartree
60	RY*(1)C4	345	0.005094148	1.060432999 Hartree
61	RY*(2)C4	346	0.002849852	0.543453449 Hartree
62	RY*(3)C4	347	0.000350351	1.718107465 Hartree
63	RY*(4)C4	348	0.000284410	0.559394464 Hartree
64	RY*(5)C4	349	0.000202792	0.937285725 Hartree
65	RY*(6)C4	350	0.000085446	2.117030277 Hartree
66	RY*(7)C4	351	0.000042861	3.060047693 Hartree
67	RY*(8)C4	352	0.000011109	2.014406253 Hartree
68	RY*(9)C4	353	0.000000019	1.502198010 Hartree
69	RY*(10)C4	354	0.000005777	2.931628579 Hartree
70	RY*(1)C5	355	0.004628318	1.084527634 Hartree
71	RY*(2)C5	356	0.002465578	0.542395626 Hartree
72	RY*(3)C5	357	0.000627848	1.724284702 Hartree
73	RY*(4)C5	358	0.000159752	0.925063598 Hartree
74	RY*(5)C5	359	0.000136117	0.601136427 Hartree
75	RY*(6)C5	360	0.000101863	2.132029492 Hartree
76	RY*(7)C5	361	0.000040347	3.365150413 Hartree
77	RY*(8)C5	362	0.000011042	1.870973083 Hartree
78	RY*(9)C5	363	0.000000055	1.432619020 Hartree
79	RY*(10)C5	364	0.000004336	2.705397997 Hartree
80	RY*(1)C6	365	0.005024486	1.063650410 Hartree
81	RY*(2)C6	366	0.002817139	0.544184227 Hartree
82	RY*(3)C6	367	0.000350549	1.702265128 Hartree
83	RY*(4)C6	368	0.000245734	0.594941814 Hartree
84	RY*(5)C6	369	0.000212015	0.915680691 Hartree
85	RY*(6)C6	370	0.000090434	2.131781822 Hartree
86	RY*(7)C6	371	0.000042731	3.104774928 Hartree
87	RY*(8)C6	372	0.000010792	2.043689977 Hartree
88	RY*(9)C6	373	0.000000695	1.484371871 Hartree
89	RY*(10)C6	374	0.000006921	2.864176429 Hartree
90	RY*(1)C7	375	0.005483906	0.958677036 Hartree
91	RY*(2)C7	376	0.002955659	0.658469168 Hartree
92	RY*(3)C7	377	0.000961756	1.007262122 Hartree
93	RY*(4)C7	378	0.000226949	1.226455158 Hartree
94	RY*(5)C7	379	0.000208842	0.887348776 Hartree
95	RY*(6)C7	380	0.000082320	2.171752241 Hartree
96	RY*(7)C7	381	0.000037185	3.335994067 Hartree
97	RY*(8)C7	382	0.000038737	2.008766934 Hartree
98	RY*(9)C7	383	0.000001536	1.519900825 Hartree
99	RY*(10)C7	384	0.000006384	2.698597903 Hartree
100	RY*(1)H8	385	0.001228716	0.399329651 Hartree
101	RY*(1)H9	386	0.000562148	0.408611645 Hartree
102	RY*(1)H10	387	0.000588434	0.403291245 Hartree
103	RY*(1)H11	388	0.000556293	0.407971124 Hartree
104	RY*(1)H12	389	0.000749221	0.396488991 Hartree
105	RY*(1)F13	390	0.001479628	1.225488569 Hartree
106	RY*(2)F13	391	0.000559503	1.094361659 Hartree
107	RY*(3)F13	392	0.000108378	2.043816277 Hartree
108	RY*(4)F13	393	0.000021639	2.128211272 Hartree
109	RY*(5)F13	394	0.000007593	2.524182352 Hartree
110	RY*(6)F13	395	0.000012966	2.352529617 Hartree
111	RY*(7)F13	396	0.000000546	1.724628356 Hartree
112	RY*(8)F13	397	0.000004400	1.594425149 Hartree
113	RY*(9)F13	398	0.000004361	2.061409601 Hartree
114	RY*(10)F13	399	0.000005751	1.913605684 Hartree
115	RY*(1)H14	400	0.000944830	0.380956360 Hartree
116	BD*(1)C1-C2		0.039115174	0.140207799 Hartree
117	BD*(1)C1-F13		0.007112030	0.110373277 Hartree
118	BD*(1)C1-H14		0.021086990	0.228321154 Hartree
119	BD*(1)C2-C3		0.018783824	0.332156258 Hartree
120	BD*(2)C2-C3		0.448081288	-0.182472189 Hartree
121	BD*(1)C2-C7		0.019781835	0.332281846 Hartree
122	BD*(1)C3-C4		0.011894108	0.346633276 Hartree
123	BD*(1)C3-H12		0.009812996	0.289549798 Hartree
124	BD*(1)C4-C5		0.012581113	0.349817456 Hartree
125	BD*(2)C4-C5		0.261625034	-0.157145331 Hartree
126	BD*(1)C4-H11		0.009134794	0.315526192 Hartree
127	BD*(1)C5-C6		0.012660975	0.350049398 Hartree
128	BD*(1)C5-H10		0.009242500	0.312649235 Hartree
129	BD*(1)C6-C7		0.012009691	0.348806192 Hartree
130	BD*(2)C6-C7		0.202248560	-0.159160282 Hartree
131	BD*(1)C6-H9		0.009217847	0.316353711 Hartree
132	BD*(1)C7-H8		0.010098727	0.295762504 Hartree

"THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS."