WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H12
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-197.769666191 Hartree
Dipole Moment	0.0863 Debye
Server	batch (116420)
CPU time	10.4 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	6.0162913	0.20068187639
b	3.6810839	0.12278774205
c	2.9839124	0.09953260399

Atom	Symbol	Charge
1	C	-0.449481
2	C	-0.245416
3	C	-0.059345
4	C	-0.443974
5	H	0.138963
6	H	0.137964
7	H	0.141791
8	C	-0.443974
9	H	0.138963
10	H	0.141791
11	H	0.137964
12	H	0.119816
13	H	0.126721
14	H	0.126721
15	H	0.141557
16	H	0.144970
17	H	0.144970

Display Range		- / 99
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18300 Hartree
2	-	2	-10.17487 Hartree
3	-	2	-10.16906 Hartree
4	-	2	-10.16792 Hartree
5	-	2	-10.16791 Hartree
6	-	2	-0.80088 Hartree
7	-	2	-0.72375 Hartree
8	-	2	-0.67612 Hartree
9	-	2	-0.62754 Hartree
10	-	2	-0.53830 Hartree
11	-	2	-0.46089 Hartree
12	-	2	-0.44386 Hartree
13	-	2	-0.42667 Hartree
14	-	2	-0.39339 Hartree
15	-	2	-0.38084 Hartree
16	-	2	-0.37037 Hartree
17	-	2	-0.36800 Hartree
18	-	2	-0.34201 Hartree
19	-	2	-0.31515 Hartree
20	-	2	-0.31058 Hartree
21	-	2	-0.30856 Hartree
22	-	0	0.08119 Hartree
23	-	0	0.12315 Hartree
24	-	0	0.13209 Hartree
25	-	0	0.15257 Hartree
26	-	0	0.15431 Hartree
27	-	0	0.15868 Hartree
28	-	0	0.16890 Hartree
29	-	0	0.18918 Hartree
30	-	0	0.19120 Hartree
31	-	0	0.19384 Hartree
32	-	0	0.21056 Hartree
33	-	0	0.22767 Hartree
34	-	0	0.23412 Hartree
35	-	0	0.23910 Hartree
36	-	0	0.27514 Hartree
37	-	0	0.28239 Hartree
38	-	0	0.49979 Hartree
39	-	0	0.51397 Hartree
40	-	0	0.51791 Hartree
41	-	0	0.53652 Hartree
42	-	0	0.53874 Hartree
43	-	0	0.60027 Hartree
44	-	0	0.63107 Hartree
45	-	0	0.63305 Hartree
46	-	0	0.68432 Hartree
47	-	0	0.72565 Hartree
48	-	0	0.73077 Hartree
49	-	0	0.76200 Hartree
50	-	0	0.77314 Hartree
51	-	0	0.84426 Hartree
52	-	0	0.87245 Hartree
53	-	0	0.87994 Hartree
54	-	0	0.89213 Hartree
55	-	0	0.89422 Hartree
56	-	0	0.90436 Hartree
57	-	0	0.92218 Hartree
58	-	0	0.93976 Hartree
59	-	0	0.94902 Hartree
60	-	0	0.97525 Hartree
61	-	0	0.98943 Hartree
62	-	0	0.99938 Hartree
63	-	0	1.00359 Hartree
64	-	0	1.02249 Hartree
65	-	0	1.02369 Hartree
66	-	0	1.26477 Hartree
67	-	0	1.42214 Hartree
68	-	0	1.43512 Hartree
69	-	0	1.44050 Hartree
70	-	0	1.61258 Hartree
71	-	0	1.67681 Hartree
72	-	0	1.67840 Hartree
73	-	0	1.70060 Hartree
74	-	0	1.77511 Hartree
75	-	0	1.78335 Hartree
76	-	0	1.90158 Hartree
77	-	0	1.95492 Hartree
78	-	0	1.99961 Hartree
79	-	0	2.02342 Hartree
80	-	0	2.06876 Hartree
81	-	0	2.09639 Hartree
82	-	0	2.11157 Hartree
83	-	0	2.13481 Hartree
84	-	0	2.25556 Hartree
85	-	0	2.26069 Hartree
86	-	0	2.30806 Hartree
87	-	0	2.33044 Hartree
88	-	0	2.34764 Hartree
89	-	0	2.42255 Hartree
90	-	0	2.50188 Hartree
91	-	0	2.54273 Hartree
92	-	0	2.65886 Hartree
93	-	0	2.70769 Hartree
94	-	0	2.72827 Hartree
95	-	0	4.11891 Hartree
96	-	0	4.25006 Hartree
97	-	0	4.29186 Hartree
98	-	0	4.43419 Hartree
99	-	0	4.57571 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.68155
2	C	-0.45759
3	C	-0.25566
4	C	-0.67781
5	H	0.23089
6	H	0.22931
7	H	0.22369
8	C	-0.67781
9	H	0.23089
10	H	0.22369
11	H	0.22931
12	H	0.23894
13	H	0.23007
14	H	0.23007
15	H	0.23400
16	H	0.22477
17	H	0.22477

Display Range		- / 99
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997210	-10.169043341 Hartree
2	C1 Val(2s)	1.104597631	-0.174740848 Hartree
3	C1 Ryd(3s)	0.000325479	1.276109605 Hartree
4	C1 Ryd(4s)	0.000026680	4.243376984 Hartree
5	C1 Val(2p)	1.154562439	-0.054540600 Hartree
6	C1 Ryd(3p)	0.000906286	0.603614417 Hartree
7	C1 Val(2p)	1.177547551	-0.061574964 Hartree
8	C1 Ryd(3p)	0.001862524	0.684314294 Hartree
9	C1 Val(2p)	1.236574242	-0.069457538 Hartree
10	C1 Ryd(3p)	0.000947921	0.662378823 Hartree
11	C1 Ryd(3d)	0.000786566	2.154576067 Hartree
12	C1 Ryd(3d)	0.001605655	2.191372757 Hartree
13	C1 Ryd(3d)	0.000100469	1.821176563 Hartree
14	C1 Ryd(3d)	0.000774377	1.985154062 Hartree
15	C1 Ryd(3d)	0.000932739	2.094198242 Hartree
16	C2 Cor(1s)	1.999997128	-10.174843699 Hartree
17	C2 Val(2s)	1.038968767	-0.151184419 Hartree
18	C2 Ryd(3s)	0.000809315	1.422316287 Hartree
19	C2 Ryd(4s)	0.000038432	4.315322255 Hartree
20	C2 Val(2p)	1.132227538	-0.052966720 Hartree
21	C2 Ryd(3p)	0.001600413	0.682101672 Hartree
22	C2 Val(2p)	1.037457086	-0.030939790 Hartree
23	C2 Ryd(3p)	0.001142829	0.636822220 Hartree
24	C2 Val(2p)	1.237155386	-0.069521558 Hartree
25	C2 Ryd(3p)	0.004053900	0.880590363 Hartree
26	C2 Ryd(3d)	0.000724867	2.181250683 Hartree
27	C2 Ryd(3d)	0.001638802	2.189173958 Hartree
28	C2 Ryd(3d)	0.000346794	1.919361737 Hartree
29	C2 Ryd(3d)	0.000638583	2.092648391 Hartree
30	C2 Ryd(3d)	0.000786632	2.101155151 Hartree
31	C3 Cor(1s)	1.999996998	-10.182966812 Hartree
32	C3 Val(2s)	0.980737700	-0.133912421 Hartree
33	C3 Ryd(3s)	0.000732909	1.528895735 Hartree
34	C3 Ryd(4s)	0.000048516	4.380828272 Hartree
35	C3 Val(2p)	1.152820013	-0.054783252 Hartree
36	C3 Ryd(3p)	0.003373399	0.852461483 Hartree
37	C3 Val(2p)	1.077013572	-0.040777494 Hartree
38	C3 Ryd(3p)	0.001660939	0.744049283 Hartree
39	C3 Val(2p)	1.033824737	-0.035058778 Hartree
40	C3 Ryd(3p)	0.001510576	0.725350136 Hartree
41	C3 Ryd(3d)	0.001077350	2.124484712 Hartree
42	C3 Ryd(3d)	0.000703485	2.205159996 Hartree
43	C3 Ryd(3d)	0.000462582	2.012387218 Hartree
44	C3 Ryd(3d)	0.000719326	2.123190562 Hartree
45	C3 Ryd(3d)	0.000974936	2.210973731 Hartree
46	C4 Cor(1s)	1.999997200	-10.167891759 Hartree
47	C4 Val(2s)	1.101596030	-0.171829498 Hartree
48	C4 Ryd(3s)	0.000440248	1.352035720 Hartree
49	C4 Ryd(4s)	0.000024210	4.188016241 Hartree
50	C4 Val(2p)	1.200858434	-0.063384466 Hartree
51	C4 Ryd(3p)	0.001204883	0.653530561 Hartree
52	C4 Val(2p)	1.229487178	-0.070604097 Hartree
53	C4 Ryd(3p)	0.001998676	0.728328728 Hartree
54	C4 Val(2p)	1.136494285	-0.053709544 Hartree
55	C4 Ryd(3p)	0.001465423	0.629921082 Hartree
56	C4 Ryd(3d)	0.000741554	1.997417285 Hartree
57	C4 Ryd(3d)	0.000903414	2.133296900 Hartree
58	C4 Ryd(3d)	0.000303025	1.912587699 Hartree
59	C4 Ryd(3d)	0.001167237	2.108456693 Hartree
60	C4 Ryd(3d)	0.001125516	2.128953312 Hartree
61	H5 Val(1s)	0.768237276	0.107018755 Hartree
62	H5 Ryd(2s)	0.000871611	0.673661772 Hartree
63	H6 Val(1s)	0.769790600	0.106372753 Hartree
64	H6 Ryd(2s)	0.000899249	0.676236356 Hartree
65	H7 Val(1s)	0.775295538	0.104053155 Hartree
66	H7 Ryd(2s)	0.001017519	0.712574402 Hartree
67	C8 Cor(1s)	1.999997200	-10.167891759 Hartree
68	C8 Val(2s)	1.101596030	-0.171829498 Hartree
69	C8 Ryd(3s)	0.000440248	1.352035719 Hartree
70	C8 Ryd(4s)	0.000024210	4.188016241 Hartree
71	C8 Val(2p)	1.200858434	-0.063384466 Hartree
72	C8 Ryd(3p)	0.001204883	0.653530561 Hartree
73	C8 Val(2p)	1.229487178	-0.070604097 Hartree
74	C8 Ryd(3p)	0.001998676	0.728328728 Hartree
75	C8 Val(2p)	1.136494285	-0.053709544 Hartree
76	C8 Ryd(3p)	0.001465423	0.629921082 Hartree
77	C8 Ryd(3d)	0.000741554	1.997417285 Hartree
78	C8 Ryd(3d)	0.000903414	2.133296900 Hartree
79	C8 Ryd(3d)	0.000303025	1.912587699 Hartree
80	C8 Ryd(3d)	0.001167237	2.108456693 Hartree
81	C8 Ryd(3d)	0.001125516	2.128953312 Hartree
82	H9 Val(1s)	0.768237276	0.107018755 Hartree
83	H9 Ryd(2s)	0.000871611	0.673661772 Hartree
84	H10 Val(1s)	0.775295538	0.104053155 Hartree
85	H10 Ryd(2s)	0.001017519	0.712574402 Hartree
86	H11 Val(1s)	0.769790600	0.106372753 Hartree
87	H11 Ryd(2s)	0.000899249	0.676236356 Hartree
88	H12 Val(1s)	0.759075881	0.115454305 Hartree
89	H12 Ryd(2s)	0.001983439	0.678713346 Hartree
90	H13 Val(1s)	0.768441461	0.108991517 Hartree
91	H13 Ryd(2s)	0.001484401	0.683989363 Hartree
92	H14 Val(1s)	0.768441461	0.108991517 Hartree
93	H14 Ryd(2s)	0.001484401	0.683989363 Hartree
94	H15 Val(1s)	0.765231300	0.108515299 Hartree
95	H15 Ryd(2s)	0.000764323	0.664923419 Hartree
96	H16 Val(1s)	0.774349601	0.106610495 Hartree
97	H16 Ryd(2s)	0.000882318	0.706983656 Hartree
98	H17 Val(1s)	0.774349601	0.106610495 Hartree
99	H17 Ryd(2s)	0.000882318	0.706983656 Hartree

Display Range		- / 99
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997210	-10.169043341 Hartree
2	CR(1)C2 s(100.00%)	1.999997128	-10.174843699 Hartree
3	CR(1)C3 s(100.00%)	1.999996998	-10.182966812 Hartree
4	CR(1)C4 s(100.00%)	1.999997200	-10.167891759 Hartree
5	CR(1)C8 s(100.00%)	1.999997200	-10.167891759 Hartree
6	BD(1)C1(C2) 1s(28.67%)p2.49(71.28%)d0.00(0.05%)	0.999304424	-0.049418997 Hartree
7	BD(1)C2(C1) 2s(27.03%)p2.70(72.92%)d0.00(0.05%)	1.002533827	-0.052232790 Hartree
8	BD(1)C1(H15) 1s(23.74%)p3.21(76.18%)d0.00(0.09%)	1.229030640	-0.097840990 Hartree
9	BD(1)H15(C1) 15s(100.00%)	0.765231262	0.108645570 Hartree
10	BD(1)C1(H16) 1s(23.79%)p3.20(76.12%)d0.00(0.09%)	1.224795593	-0.098189257 Hartree
11	BD(1)H16(C1) 16s(100.00%)	0.774348911	0.107163167 Hartree
12	BD(1)C1(H17) 1s(23.79%)p3.20(76.12%)d0.00(0.09%)	1.224795593	-0.098189257 Hartree
13	BD(1)H17(C1) 17s(100.00%)	0.774348911	0.107163167 Hartree
14	BD(1)C2(C3) 2s(28.06%)p2.56(71.89%)d0.00(0.05%)	0.997443598	-0.047426296 Hartree
15	BD(1)C3(C2) 3s(26.54%)p2.77(73.41%)d0.00(0.05%)	1.006157667	-0.050304558 Hartree
16	BD(1)C2(H13) 2s(22.45%)p3.45(77.46%)d0.00(0.09%)	1.225325526	-0.094136078 Hartree
17	BD(1)H13(C2) 13s(100.00%)	0.768438326	0.110173457 Hartree
18	BD(1)C2(H14) 2s(22.45%)p3.45(77.46%)d0.00(0.09%)	1.225325526	-0.094136078 Hartree
19	BD(1)H14(C2) 14s(100.00%)	0.768438326	0.110173457 Hartree
20	BD(1)C3(C4) 3s(25.99%)p2.85(73.96%)d0.00(0.05%)	1.006458621	-0.053388073 Hartree
21	BD(1)C4(C3) 4s(29.10%)p2.43(70.85%)d0.00(0.05%)	0.994397605	-0.048183508 Hartree
22	BD(1)C3(C8) 3s(25.99%)p2.85(73.96%)d0.00(0.05%)	1.006458621	-0.053388073 Hartree
23	BD(1)C8(C3) 8s(29.10%)p2.43(70.85%)d0.00(0.05%)	0.994397605	-0.048183508 Hartree
24	BD(1)C3(H12) 3s(21.50%)p3.65(78.40%)d0.00(0.09%)	1.229159353	-0.092418669 Hartree
25	BD(1)H12(C3) 12s(100.00%)	0.759068654	0.117272253 Hartree
26	BD(1)C4(H5) 4s(23.65%)p3.23(76.27%)d0.00(0.09%)	1.227465346	-0.098052937 Hartree
27	BD(1)H5(C4) 5s(100.00%)	0.768237038	0.107343086 Hartree
28	BD(1)C4(H6) 4s(23.67%)p3.22(76.24%)d0.00(0.09%)	1.226800370	-0.098399109 Hartree
29	BD(1)H6(C4) 6s(100.00%)	0.769790246	0.106767970 Hartree
30	BD(1)C4(H7) 4s(23.54%)p3.24(76.37%)d0.00(0.09%)	1.224491409	-0.099389422 Hartree
31	BD(1)H7(C4) 7s(100.00%)	0.775294122	0.104842959 Hartree
32	BD(1)C8(H9) 8s(23.65%)p3.23(76.27%)d0.00(0.09%)	1.227465346	-0.098052937 Hartree
33	BD(1)H9(C8) 9s(100.00%)	0.768237038	0.107343086 Hartree
34	BD(1)C8(H10) 8s(23.54%)p3.24(76.37%)d0.00(0.09%)	1.224491409	-0.099389422 Hartree
35	BD(1)H10(C8) 10s(100.00%)	0.775294122	0.104842959 Hartree
36	BD(1)C8(H11) 8s(23.67%)p3.22(76.24%)d0.00(0.09%)	1.226800370	-0.098399109 Hartree
37	BD(1)H11(C8) 11s(100.00%)	0.769790246	0.106767970 Hartree
38	RY(1)C1 s(4.83%)p18.09(87.43%)d1.60(7.74%)	0.002053574	0.889534416 Hartree
39	RY(2)C1 s(0.00%)p1.00(77.10%)d0.30(22.90%)	0.001207767	1.032646162 Hartree
40	RY(3)C1 s(46.13%)p0.42(19.40%)d0.75(34.47%)	0.000197365	1.532458707 Hartree
41	RY(4)C1 s(26.66%)p2.72(72.49%)d0.03(0.85%)	0.000142151	0.978353279 Hartree
42	RY(5)C1 s(17.22%)p0.94(16.17%)d3.87(66.61%)	0.000009932	1.795090090 Hartree
43	RY(6)C1 s(26.30%)p0.06(1.66%)d2.74(72.04%)	0.000006341	2.187964686 Hartree
44	RY(7)C1 s(0.00%)p1.00(1.67%)d58.98(98.33%)	0.000005495	1.925525542 Hartree
45	RY(8)C1 s(0.00%)p1.00(21.36%)d3.68(78.64%)	0.000000625	1.711653472 Hartree
46	RY(9)C1 s(34.94%)p0.02(0.65%)d1.84(64.41%)	0.000000058	2.803968197 Hartree
47	RY(10)C1 s(43.94%)p0.05(2.38%)d1.22(53.69%)	0.000001003	2.842401816 Hartree
48	RY(1)C2 s(0.00%)p1.00(92.21%)d0.08(7.79%)	0.003922497	1.066902058 Hartree
49	RY(2)C2 s(0.03%)p99.99(79.78%)d99.99(20.19%)	0.001469441	1.006348433 Hartree
50	RY(3)C2 s(12.01%)p6.05(72.63%)d1.28(15.36%)	0.000669818	0.992573505 Hartree
51	RY(4)C2 s(81.89%)p0.17(14.18%)d0.05(3.94%)	0.000524250	1.481003373 Hartree
52	RY(5)C2 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000213833	1.908823201 Hartree
53	RY(6)C2 s(1.42%)p6.10(8.69%)d63.09(89.89%)	0.000121788	2.098544586 Hartree
54	RY(7)C2 s(35.04%)p0.52(18.07%)d1.34(46.89%)	0.000030815	2.605105784 Hartree
55	RY(8)C2 s(5.71%)p0.03(0.16%)d16.49(94.13%)	0.000006812	2.011782891 Hartree
56	RY(9)C2 s(0.00%)p1.00(7.84%)d11.76(92.16%)	0.000001575	2.008671819 Hartree
57	RY(10)C2 s(63.90%)p0.10(6.64%)d0.46(29.46%)	0.000000040	3.224305822 Hartree
58	RY(1)C3 s(1.55%)p56.84(88.28%)d6.55(10.17%)	0.003565396	1.128358386 Hartree
59	RY(2)C3 s(0.00%)p1.00(91.03%)d0.10(8.97%)	0.001412700	0.900949634 Hartree
60	RY(3)C3 s(1.36%)p62.69(85.16%)d9.92(13.48%)	0.001160056	0.954978656 Hartree
61	RY(4)C3 s(42.50%)p0.06(2.44%)d1.30(55.06%)	0.000386270	1.847117037 Hartree
62	RY(5)C3 s(0.00%)p1.00(4.88%)d19.48(95.12%)	0.000331223	2.004387208 Hartree
63	RY(6)C3 s(49.35%)p0.18(8.78%)d0.85(41.87%)	0.000223200	2.110104309 Hartree
64	RY(7)C3 s(7.13%)p0.39(2.80%)d12.64(90.07%)	0.000169251	2.069947544 Hartree
65	RY(8)C3 s(0.00%)p1.00(4.15%)d23.09(95.85%)	0.000150791	2.032239406 Hartree
66	RY(9)C3 s(58.23%)p0.12(7.13%)d0.59(34.64%)	0.000026829	3.089725810 Hartree
67	RY(10)C3 s(39.87%)p0.14(5.60%)d1.37(54.53%)	0.000000063	2.754940562 Hartree
68	RY(1)C4 s(0.00%)p1.00(89.77%)d0.11(10.23%)	0.002359046	0.918256548 Hartree
69	RY(2)C4 s(8.00%)p10.01(80.12%)d1.48(11.88%)	0.001758734	0.961252307 Hartree
70	RY(3)C4 s(60.33%)p0.42(25.09%)d0.24(14.58%)	0.000420436	1.342766800 Hartree
71	RY(4)C4 s(26.47%)p2.73(72.38%)d0.04(1.15%)	0.000085062	0.994676786 Hartree
72	RY(5)C4 s(1.02%)p8.15(8.34%)d88.61(90.64%)	0.000014293	1.794581357 Hartree
73	RY(6)C4 s(1.26%)p1.71(2.15%)d76.78(96.59%)	0.000008283	1.865900889 Hartree
74	RY(7)C4 s(2.25%)p1.48(3.32%)d41.92(94.42%)	0.000005535	2.115710440 Hartree
75	RY(8)C4 s(4.92%)p0.93(4.58%)d18.38(90.49%)	0.000003155	2.029128948 Hartree
76	RY(9)C4 s(93.73%)p0.03(2.93%)d0.04(3.34%)	0.000000209	3.810678827 Hartree
77	RY(10)C4 s(2.04%)p5.67(11.59%)d42.29(86.37%)	0.000000630	1.984088687 Hartree
78	RY(1)H5 s(100.00%)	0.000871848	0.673337441 Hartree
79	RY(1)H6 s(100.00%)	0.000899603	0.675841140 Hartree
80	RY(1)H7 s(100.00%)	0.001018936	0.711784598 Hartree
81	RY(1)C8 s(0.00%)p1.00(89.77%)d0.11(10.23%)	0.002359046	0.918256548 Hartree
82	RY(2)C8 s(8.00%)p10.01(80.12%)d1.48(11.88%)	0.001758734	0.961252307 Hartree
83	RY(3)C8 s(60.33%)p0.42(25.09%)d0.24(14.58%)	0.000420436	1.342766800 Hartree
84	RY(4)C8 s(26.47%)p2.73(72.38%)d0.04(1.15%)	0.000085062	0.994676786 Hartree
85	RY(5)C8 s(1.02%)p8.15(8.34%)d88.61(90.64%)	0.000014293	1.794581357 Hartree
86	RY(6)C8 s(1.26%)p1.71(2.15%)d76.78(96.59%)	0.000008283	1.865900889 Hartree
87	RY(7)C8 s(2.25%)p1.48(3.32%)d41.92(94.42%)	0.000005535	2.115710441 Hartree
88	RY(8)C8 s(4.92%)p0.93(4.58%)d18.38(90.49%)	0.000003155	2.029128947 Hartree
89	RY(9)C8 s(93.73%)p0.03(2.93%)d0.04(3.34%)	0.000000209	3.810678829 Hartree
90	RY(10)C8 s(2.04%)p5.67(11.59%)d42.29(86.37%)	0.000000630	1.984088685 Hartree
91	RY(1)H9 s(100.00%)	0.000871848	0.673337441 Hartree
92	RY(1)H10 s(100.00%)	0.001018936	0.711784598 Hartree
93	RY(1)H11 s(100.00%)	0.000899603	0.675841140 Hartree
94	RY(1)H12 s(100.00%)	0.001990665	0.676895398 Hartree
95	RY(1)H13 s(100.00%)	0.001487537	0.682807422 Hartree
96	RY(1)H14 s(100.00%)	0.001487537	0.682807422 Hartree
97	RY(1)H15 s(100.00%)	0.000764361	0.664793147 Hartree
98	RY(1)H16 s(100.00%)	0.000883008	0.706430984 Hartree
99	RY(1)H17 s(100.00%)	0.000883008	0.706430984 Hartree

Display Range		- / 99
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	3234	1.999997210	-10.169043341 Hartree
2	CR(1)C2	3235	1.999997128	-10.174843699 Hartree
3	CR(1)C3	3236	1.999996998	-10.182966812 Hartree
4	CR(1)C4	3237	1.999997200	-10.167891759 Hartree
5	CR(1)C8	3238	1.999997200	-10.167891759 Hartree
6	BD(1)C1-C2	3239, 3240	1.992015273	-0.499261557 Hartree
7	BD(1)C1-H15	3241, 3242	1.989500669	-0.453242113 Hartree
8	BD(1)C1-H16	3243, 3244	1.991207083	-0.454567489 Hartree
9	BD(1)C1-H17	3245, 3246	1.991207083	-0.454567489 Hartree
10	BD(1)C2-C3	3247, 3248	1.980293129	-0.490675929 Hartree
11	BD(1)C2-H13	3249, 3250	1.981702455	-0.445419621 Hartree
12	BD(1)C2-H14	3251, 3252	1.981702455	-0.445419621 Hartree
13	BD(1)C3-C4	3253, 3254	1.985157622	-0.495843329 Hartree
14	BD(1)C3-C8	3255, 3256	1.985157622	-0.495843329 Hartree
15	BD(1)C3-H12	3257, 3258	1.970695955	-0.439247292 Hartree
16	BD(1)C4-H5	3259, 3260	1.990188223	-0.453237979 Hartree
17	BD(1)C4-H6	3261, 3262	1.990630969	-0.453572412 Hartree
18	BD(1)C4-H7	3263, 3264	1.991032727	-0.453916052 Hartree
19	BD(1)C8-H9	3265, 3266	1.990188223	-0.453237979 Hartree
20	BD(1)C8-H10	3267, 3268	1.991032727	-0.453916052 Hartree
21	BD(1)C8-H11	3269, 3270	1.990630969	-0.453572412 Hartree
22	BD*(1)C1-C2		0.009822978	0.397609770 Hartree
23	BD*(1)C1-H15		0.004761233	0.464046692 Hartree
24	BD*(1)C1-H16		0.007937421	0.463541398 Hartree
25	BD*(1)C1-H17		0.007937421	0.463541398 Hartree
26	BD*(1)C2-C3		0.023308135	0.392945076 Hartree
27	BD*(1)C2-H13		0.012061397	0.461457000 Hartree
28	BD*(1)C2-H14		0.012061397	0.461457000 Hartree
29	BD*(1)C3-C4		0.015698603	0.394271748 Hartree
30	BD*(1)C3-C8		0.015698603	0.394271748 Hartree
31	BD*(1)C3-H12		0.017532052	0.464100876 Hartree
32	BD*(1)C4-H5		0.005514162	0.462528127 Hartree
33	BD*(1)C4-H6		0.005959647	0.461941272 Hartree
34	BD*(1)C4-H7		0.008752804	0.459369590 Hartree
35	BD*(1)C8-H9		0.005514162	0.462528127 Hartree
36	BD*(1)C8-H10		0.008752804	0.459369590 Hartree
37	BD*(1)C8-H11		0.005959647	0.461941272 Hartree
38	RY(1)C1	3271	0.002053574	0.889534416 Hartree
39	RY(2)C1	3272	0.001207767	1.032646162 Hartree
40	RY(3)C1	3273	0.000197365	1.532458707 Hartree
41	RY(4)C1	3274	0.000142151	0.978353279 Hartree
42	RY(5)C1	3275	0.000009932	1.795090090 Hartree
43	RY(6)C1	3276	0.000006341	2.187964686 Hartree
44	RY(7)C1	3277	0.000005495	1.925525542 Hartree
45	RY(8)C1	3278	0.000000625	1.711653472 Hartree
46	RY(9)C1	3279	0.000000058	2.803968197 Hartree
47	RY(10)C1	3280	0.000001003	2.842401816 Hartree
48	RY(1)C2	3281	0.003922497	1.066902058 Hartree
49	RY(2)C2	3282	0.001469441	1.006348433 Hartree
50	RY(3)C2	3283	0.000669818	0.992573505 Hartree
51	RY(4)C2	3284	0.000524250	1.481003373 Hartree
52	RY(5)C2	3285	0.000213833	1.908823201 Hartree
53	RY(6)C2	3286	0.000121788	2.098544586 Hartree
54	RY(7)C2	3287	0.000030815	2.605105784 Hartree
55	RY(8)C2	3288	0.000006812	2.011782891 Hartree
56	RY(9)C2	3289	0.000001575	2.008671819 Hartree
57	RY(10)C2	3290	0.000000040	3.224305822 Hartree
58	RY(1)C3	3291	0.003565396	1.128358386 Hartree
59	RY(2)C3	3292	0.001412700	0.900949634 Hartree
60	RY(3)C3	3293	0.001160056	0.954978656 Hartree
61	RY(4)C3	3294	0.000386270	1.847117037 Hartree
62	RY(5)C3	3295	0.000331223	2.004387208 Hartree
63	RY(6)C3	3296	0.000223200	2.110104309 Hartree
64	RY(7)C3	3297	0.000169251	2.069947544 Hartree
65	RY(8)C3	3298	0.000150791	2.032239406 Hartree
66	RY(9)C3	3299	0.000026829	3.089725810 Hartree
67	RY(10)C3	3300	0.000000063	2.754940562 Hartree
68	RY(1)C4	3301	0.002359046	0.918256548 Hartree
69	RY(2)C4	3302	0.001758734	0.961252307 Hartree
70	RY(3)C4	3303	0.000420436	1.342766800 Hartree
71	RY(4)C4	3304	0.000085062	0.994676786 Hartree
72	RY(5)C4	3305	0.000014293	1.794581357 Hartree
73	RY(6)C4	3306	0.000008283	1.865900889 Hartree
74	RY(7)C4	3307	0.000005535	2.115710440 Hartree
75	RY(8)C4	3308	0.000003155	2.029128948 Hartree
76	RY(9)C4	3309	0.000000209	3.810678827 Hartree
77	RY(10)C4	3310	0.000000630	1.984088687 Hartree
78	RY(1)H5	3311	0.000871848	0.673337441 Hartree
79	RY(1)H6	3312	0.000899603	0.675841140 Hartree
80	RY(1)H7	3313	0.001018936	0.711784598 Hartree
81	RY(1)C8	3314	0.002359046	0.918256548 Hartree
82	RY(2)C8	3315	0.001758734	0.961252307 Hartree
83	RY(3)C8	3316	0.000420436	1.342766800 Hartree
84	RY(4)C8	3317	0.000085062	0.994676786 Hartree
85	RY(5)C8	3318	0.000014293	1.794581357 Hartree
86	RY(6)C8	3319	0.000008283	1.865900889 Hartree
87	RY(7)C8	3320	0.000005535	2.115710441 Hartree
88	RY(8)C8	3321	0.000003155	2.029128947 Hartree
89	RY(9)C8	3322	0.000000209	3.810678829 Hartree
90	RY(10)C8	3323	0.000000630	1.984088685 Hartree
91	RY(1)H9	3324	0.000871848	0.673337441 Hartree
92	RY(1)H10	3325	0.001018936	0.711784598 Hartree
93	RY(1)H11	3326	0.000899603	0.675841140 Hartree
94	RY(1)H12	3327	0.001990665	0.676895398 Hartree
95	RY(1)H13	3328	0.001487537	0.682807422 Hartree
96	RY(1)H14	3329	0.001487537	0.682807422 Hartree
97	RY(1)H15	3330	0.000764361	0.664793147 Hartree
98	RY(1)H16	3331	0.000883008	0.706430984 Hartree
99	RY(1)H17	3332	0.000883008	0.706430984 Hartree

AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1.