WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H9Cl
Symmetry	C3V
Basis	6-31G(d)
RB3LYP Energy	-618.059597547 Hartree
Dipole Moment	2.4427 Debye
Server	batch (548928)
CPU time	50.7 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.4979841	0.15003659965
b	2.9521587	0.09847341456
c	2.9521587	0.09847341456

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy	Actions
1	A1	2	-	-101.51733 Ha
2	A1	2	-	-10.26035 Ha
3	E	2	-	-10.18849 Ha
4	E	2	-	-10.18849 Ha
5	A1	2	-	-10.18848 Ha
6	A1	2	-	-9.43385 Ha
7	A1	2	-	-7.19731 Ha
8	E	2	-	-7.1882 Ha
9	E	2	-	-7.1882 Ha
10	A1	2	-	-0.86036 Ha
11	A1	2	-	-0.7597 Ha
12	E	2	-	-0.70103 Ha
13	E	2	-	-0.70103 Ha
14	A1	2	-	-0.5516 Ha
15	A1	2	-	-0.46796 Ha
16	E	2	-	-0.45331 Ha
17	E	2	-	-0.45331 Ha
18	E	2	-	-0.40434 Ha
19	E	2	-	-0.40434 Ha
20	A2	2	-	-0.37779 Ha
21	E	2	-	-0.35478 Ha
22	E	2	-	-0.35478 Ha
23	A1	2	-	-0.34655 Ha
24	E	2	-	-0.28548 Ha
25	E	2	-	-0.28548 Ha
26	A1	0	-	0.02006 Ha
27	A1	0	-	0.07857 Ha
28	E	0	-	0.14237 Ha
29	E	0	-	0.14237 Ha
30	A1	0	-	0.14352 Ha
31	E	0	-	0.15333 Ha
32	E	0	-	0.15333 Ha
33	E	0	-	0.18274 Ha
34	E	0	-	0.18274 Ha
35	A1	0	-	0.202 Ha
36	A2	0	-	0.21639 Ha
37	E	0	-	0.22944 Ha
38	E	0	-	0.22944 Ha
39	A1	0	-	0.37839 Ha
40	A1	0	-	0.43762 Ha
41	E	0	-	0.47799 Ha
42	E	0	-	0.47799 Ha
43	E	0	-	0.49272 Ha
44	E	0	-	0.49272 Ha
45	E	0	-	0.5434 Ha
46	E	0	-	0.5434 Ha
47	A1	0	-	0.55527 Ha
48	E	0	-	0.68439 Ha
49	E	0	-	0.68439 Ha
50	A1	0	-	0.69434 Ha
51	E	0	-	0.71827 Ha
52	E	0	-	0.71827 Ha
53	A1	0	-	0.73251 Ha
54	A2	0	-	0.85057 Ha
55	E	0	-	0.87625 Ha
56	E	0	-	0.87625 Ha
57	A2	0	-	0.88483 Ha
58	E	0	-	0.90748 Ha
59	E	0	-	0.90748 Ha
60	A1	0	-	0.90948 Ha
61	A1	0	-	0.92457 Ha
62	E	0	-	0.93831 Ha
63	E	0	-	0.93831 Ha
64	A1	0	-	0.95027 Ha
65	E	0	-	0.9771 Ha
66	E	0	-	0.9771 Ha
67	E	0	-	1.05821 Ha
68	E	0	-	1.05821 Ha
69	A1	0	-	1.18392 Ha
70	E	0	-	1.41911 Ha
71	E	0	-	1.41911 Ha
72	E	0	-	1.44351 Ha
73	E	0	-	1.44351 Ha
74	A1	0	-	1.63436 Ha
75	A2	0	-	1.71066 Ha
76	E	0	-	1.82963 Ha
77	E	0	-	1.82963 Ha
78	A1	0	-	1.90607 Ha
79	E	0	-	1.95494 Ha
80	E	0	-	1.95494 Ha
81	E	0	-	2.07484 Ha
82	E	0	-	2.07484 Ha
83	A1	0	-	2.10538 Ha
84	A1	0	-	2.22154 Ha
85	E	0	-	2.23392 Ha
86	E	0	-	2.23392 Ha
87	A2	0	-	2.25239 Ha
88	A1	0	-	2.44987 Ha
89	E	0	-	2.48664 Ha
90	E	0	-	2.48664 Ha
91	E	0	-	2.67918 Ha
92	E	0	-	2.67918 Ha
93	A1	0	-	4.11336 Ha
94	E	0	-	4.27691 Ha
95	E	0	-	4.27691 Ha
96	A1	0	-	4.30549 Ha
97	A1	0	-	4.5496 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	0.00290
2	C	-0.69281
3	H	0.24752
4	H	0.24752
5	H	0.23711
6	C	-0.69281
7	H	0.24752
8	H	0.23711
9	H	0.24752
10	C	-0.69281
11	H	0.24752
12	H	0.24752
13	H	0.23711
14	Cl	-0.12092

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	C1 Cor(1s)	1.999993919	-	-10.260299200 Hartree
2	C1 Val(2s)	0.980329060	-	-0.205875102 Hartree
3	C1 Ryd(3s)	0.001180450	-	1.363890467 Hartree
4	C1 Ryd(4s)	0.000045105	-	4.375156188 Hartree
5	C1 Val(2p)	1.068616171	-	-0.087272093 Hartree
6	C1 Ryd(3p)	0.005170118	-	0.745165878 Hartree
7	C1 Val(2p)	1.068616171	-	-0.087272093 Hartree
8	C1 Ryd(3p)	0.005170118	-	0.745165878 Hartree
9	C1 Val(2p)	0.857622370	-	-0.130429041 Hartree
10	C1 Ryd(3p)	0.004582604	-	0.826109922 Hartree
11	C1 Ryd(3d)	0.000926103	-	2.180187020 Hartree
12	C1 Ryd(3d)	0.000831381	-	1.983849260 Hartree
13	C1 Ryd(3d)	0.000831381	-	1.983849260 Hartree
14	C1 Ryd(3d)	0.000926103	-	2.180187020 Hartree
15	C1 Ryd(3d)	0.002263914	-	2.033778574 Hartree
16	C2 Cor(1s)	1.999994539	-	-10.188452866 Hartree
17	C2 Val(2s)	1.103951333	-	-0.193649203 Hartree
18	C2 Ryd(3s)	0.000678574	-	1.321368235 Hartree
19	C2 Ryd(4s)	0.000027113	-	4.178835868 Hartree
20	C2 Val(2p)	1.260920117	-	-0.094253447 Hartree
21	C2 Ryd(3p)	0.002718049	-	0.712517255 Hartree
22	C2 Val(2p)	1.091435684	-	-0.073285134 Hartree
23	C2 Ryd(3p)	0.001472244	-	0.572734412 Hartree
24	C2 Val(2p)	1.224933769	-	-0.092613423 Hartree
25	C2 Ryd(3p)	0.002262821	-	0.657429185 Hartree
26	C2 Ryd(3d)	0.001084566	-	2.066336625 Hartree
27	C2 Ryd(3d)	0.000541390	-	1.928758363 Hartree
28	C2 Ryd(3d)	0.000337761	-	1.924105265 Hartree
29	C2 Ryd(3d)	0.000845107	-	2.072889688 Hartree
30	C2 Ryd(3d)	0.001609401	-	2.173377503 Hartree
31	H3 Val(1s)	0.751481845	-	0.101682419 Hartree
32	H3 Ryd(2s)	0.000998128	-	0.664298467 Hartree
33	H4 Val(1s)	0.751481845	-	0.101682419 Hartree
34	H4 Ryd(2s)	0.000998128	-	0.664298467 Hartree
35	H5 Val(1s)	0.761879964	-	0.084266421 Hartree
36	H5 Ryd(2s)	0.001006955	-	0.667505285 Hartree
37	C6 Cor(1s)	1.999994539	-	-10.188452866 Hartree
38	C6 Val(2s)	1.103951333	-	-0.193649203 Hartree
39	C6 Ryd(3s)	0.000678574	-	1.321368235 Hartree
40	C6 Ryd(4s)	0.000027113	-	4.178835868 Hartree
41	C6 Val(2p)	1.133806792	-	-0.078527212 Hartree
42	C6 Ryd(3p)	0.001783695	-	0.607680123 Hartree
43	C6 Val(2p)	1.218549009	-	-0.089011369 Hartree
44	C6 Ryd(3p)	0.002406598	-	0.677571544 Hartree
45	C6 Val(2p)	1.224933769	-	-0.092613423 Hartree
46	C6 Ryd(3p)	0.002262821	-	0.657429185 Hartree
47	C6 Ryd(3d)	0.000904972	-	2.071251422 Hartree
48	C6 Ryd(3d)	0.000388668	-	1.925268540 Hartree
49	C6 Ryd(3d)	0.000490483	-	1.927595089 Hartree
50	C6 Ryd(3d)	0.001024702	-	2.067974891 Hartree
51	C6 Ryd(3d)	0.001609401	-	2.173377503 Hartree
52	H7 Val(1s)	0.751481845	-	0.101682419 Hartree
53	H7 Ryd(2s)	0.000998128	-	0.664298467 Hartree
54	H8 Val(1s)	0.761879964	-	0.084266421 Hartree
55	H8 Ryd(2s)	0.001006955	-	0.667505285 Hartree
56	H9 Val(1s)	0.751481845	-	0.101682419 Hartree
57	H9 Ryd(2s)	0.000998128	-	0.664298467 Hartree
58	C10 Cor(1s)	1.999994539	-	-10.188452866 Hartree
59	C10 Val(2s)	1.103951333	-	-0.193649203 Hartree
60	C10 Ryd(3s)	0.000678574	-	1.321368235 Hartree
61	C10 Ryd(4s)	0.000027113	-	4.178835868 Hartree
62	C10 Val(2p)	1.133806792	-	-0.078527212 Hartree
63	C10 Ryd(3p)	0.001783695	-	0.607680123 Hartree
64	C10 Val(2p)	1.218549009	-	-0.089011369 Hartree
65	C10 Ryd(3p)	0.002406598	-	0.677571544 Hartree
66	C10 Val(2p)	1.224933769	-	-0.092613423 Hartree
67	C10 Ryd(3p)	0.002262821	-	0.657429185 Hartree
68	C10 Ryd(3d)	0.000904972	-	2.071251422 Hartree
69	C10 Ryd(3d)	0.000388668	-	1.925268540 Hartree
70	C10 Ryd(3d)	0.000490483	-	1.927595089 Hartree
71	C10 Ryd(3d)	0.001024702	-	2.067974891 Hartree
72	C10 Ryd(3d)	0.001609401	-	2.173377503 Hartree
73	H11 Val(1s)	0.751481845	-	0.101682419 Hartree
74	H11 Ryd(2s)	0.000998128	-	0.664298467 Hartree
75	H12 Val(1s)	0.751481845	-	0.101682419 Hartree
76	H12 Ryd(2s)	0.000998128	-	0.664298467 Hartree
77	H13 Val(1s)	0.761879964	-	0.084266421 Hartree
78	H13 Ryd(2s)	0.001006955	-	0.667505285 Hartree
79	Cl14 Cor(1s)	1.999999994	-	-101.424000421 Hartree
80	Cl14 Cor(2s)	1.999994356	-	-9.526892621 Hartree
81	Cl14 Val(3s)	1.870759199	-	-0.702949644 Hartree
82	Cl14 Ryd(4s)	0.002072946	-	0.592419627 Hartree
83	Cl14 Ryd(5s)	0.000001450	-	4.282475870 Hartree
84	Cl14 Cor(2p)	1.999996551	-	-7.188158003 Hartree
85	Cl14 Val(3p)	1.976285694	-	-0.289808749 Hartree
86	Cl14 Ryd(4p)	0.001242335	-	0.532065443 Hartree
87	Cl14 Cor(2p)	1.999996551	-	-7.188158003 Hartree
88	Cl14 Val(3p)	1.976285694	-	-0.289808749 Hartree
89	Cl14 Ryd(4p)	0.001242335	-	0.532065443 Hartree
90	Cl14 Cor(2p)	1.999988286	-	-7.197277049 Hartree
91	Cl14 Val(3p)	1.283656471	-	-0.243261364 Hartree
92	Cl14 Ryd(4p)	0.002693304	-	0.511548557 Hartree
93	Cl14 Ryd(3d)	0.000055247	-	0.917622093 Hartree
94	Cl14 Ryd(3d)	0.001078310	-	1.018269713 Hartree
95	Cl14 Ryd(3d)	0.001078310	-	1.018269713 Hartree
96	Cl14 Ryd(3d)	0.000055247	-	0.917622093 Hartree
97	Cl14 Ryd(3d)	0.004434747	-	1.192116925 Hartree

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993919	-	-10.260299200 Hartree
2	CR(1)C2 s(100.00%)	1.999994539	-	-10.188452866 Hartree
3	CR(1)C6 s(100.00%)	1.999994539	-	-10.188452866 Hartree
4	CR(1)C10 s(100.00%)	1.999994539	-	-10.188452866 Hartree
5	CR(1)Cl14 s(100.00%)	1.999999994	-	-101.424000421 Hartree
6	CR(2)Cl14 s(100.00%)	1.999994356	-	-9.526892621 Hartree
7	CR(3)Cl14 s(0.00%)p1.00(100.00%)	1.999996551	-	-7.188158003 Hartree
8	CR(4)Cl14 s(0.00%)p1.00(100.00%)	1.999996551	-	-7.188158003 Hartree
9	CR(5)Cl14 s(0.00%)p1.00(100.00%)	1.999988286	-	-7.197277049 Hartree
10	LP(1)Cl14 s(85.05%)p0.18(14.95%)d0.00(0.01%)	1.994914393	-	-0.671009851 Hartree
11	LP(2)Cl14 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.976851654	-	-0.289833922 Hartree
12	LP(3)Cl14 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.976851654	-	-0.289833922 Hartree
13	BD(1)C1(C2) 1s(28.64%)p2.49(71.31%)d0.00(0.05%)	1.035394795	-	-0.106284969 Hartree
14	BD(1)C2(C1) 2s(28.65%)p2.49(71.28%)d0.00(0.06%)	0.972727913	-	-0.073347105 Hartree
15	BD(1)C1(C6) 1s(28.64%)p2.49(71.31%)d0.00(0.05%)	1.035394795	-	-0.106284969 Hartree
16	BD(1)C6(C1) 6s(28.65%)p2.49(71.28%)d0.00(0.06%)	0.972727913	-	-0.073347105 Hartree
17	BD(1)C1(C10) 1s(28.64%)p2.49(71.31%)d0.00(0.05%)	1.035394795	-	-0.106284969 Hartree
18	BD(1)C10(C1) 10s(28.65%)p2.49(71.28%)d0.00(0.06%)	0.972727913	-	-0.073347105 Hartree
19	BD(1)C1(Cl14) 1s(14.19%)p6.03(85.62%)d0.01(0.19%)	0.872826163	-	-0.177466572 Hartree
20	BD(1)Cl14(C1) 14s(15.07%)p5.61(84.56%)d0.02(0.37%)	1.167379334	-	-0.262480245 Hartree
21	BD(1)C2(H3) 2s(24.03%)p3.16(75.89%)d0.00(0.09%)	1.243684108	-	-0.120392276 Hartree
22	BD(1)H3(C2) 3s(100.00%)	0.751481264	-	0.102200612 Hartree
23	BD(1)C2(H4) 2s(24.03%)p3.16(75.89%)d0.00(0.09%)	1.243684108	-	-0.120392276 Hartree
24	BD(1)H4(C2) 4s(100.00%)	0.751481264	-	0.102200612 Hartree
25	BD(1)C2(H5) 2s(23.26%)p3.30(76.65%)d0.00(0.09%)	1.226515076	-	-0.122464448 Hartree
26	BD(1)H5(C2) 5s(100.00%)	0.761878639	-	0.085035184 Hartree
27	BD(1)C6(H7) 6s(24.03%)p3.16(75.89%)d0.00(0.09%)	1.243684108	-	-0.120392276 Hartree
28	BD(1)H7(C6) 7s(100.00%)	0.751481264	-	0.102200612 Hartree
29	BD(1)C6(H8) 6s(23.26%)p3.30(76.65%)d0.00(0.09%)	1.226515076	-	-0.122464448 Hartree
30	BD(1)H8(C6) 8s(100.00%)	0.761878639	-	0.085035184 Hartree
31	BD(1)C6(H9) 6s(24.03%)p3.16(75.89%)d0.00(0.09%)	1.243684108	-	-0.120392276 Hartree
32	BD(1)H9(C6) 9s(100.00%)	0.751481264	-	0.102200612 Hartree
33	BD(1)C10(H11) 10s(24.03%)p3.16(75.89%)d0.00(0.09%)	1.243684108	-	-0.120392276 Hartree
34	BD(1)H11(C10) 11s(100.00%)	0.751481264	-	0.102200612 Hartree
35	BD(1)C10(H12) 10s(24.03%)p3.16(75.89%)d0.00(0.09%)	1.243684108	-	-0.120392276 Hartree
36	BD(1)H12(C10) 12s(100.00%)	0.751481264	-	0.102200612 Hartree
37	BD(1)C10(H13) 10s(23.26%)p3.30(76.65%)d0.00(0.09%)	1.226515076	-	-0.122464448 Hartree
38	BD(1)H13(C10) 13s(100.00%)	0.761878639	-	0.085035184 Hartree
39	RY(1)C1 s(0.00%)p1.00(94.38%)d0.06(5.62%)	0.005374135	-	0.783137042 Hartree
40	RY(2)C1 s(0.00%)p1.00(94.38%)d0.06(5.62%)	0.005374135	-	0.783137042 Hartree
41	RY(3)C1 s(7.98%)p10.63(84.83%)d0.90(7.19%)	0.004788350	-	1.008982735 Hartree
42	RY(4)C1 s(2.43%)p3.86(9.36%)d36.37(88.21%)	0.000665461	-	1.863720491 Hartree
43	RY(5)C1 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000483874	-	2.205050264 Hartree
44	RY(6)C1 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000483874	-	2.205050265 Hartree
45	RY(7)C1 s(0.00%)p1.00(5.61%)d16.82(94.39%)	0.000449367	-	1.916139119 Hartree
46	RY(8)C1 s(0.00%)p1.00(5.61%)d16.82(94.39%)	0.000449367	-	1.916139119 Hartree
47	RY(9)C1 s(98.55%)p0.01(0.66%)d0.01(0.79%)	0.000029916	-	4.329453104 Hartree
48	RY(10)C1 s(90.94%)p0.06(5.48%)d0.04(3.58%)	0.000002023	-	1.392003435 Hartree
49	RY(1)C2 s(0.00%)p1.00(91.90%)d0.09(8.10%)	0.002710532	-	0.859193704 Hartree
50	RY(2)C2 s(0.64%)p99.99(96.47%)d4.55(2.90%)	0.002391311	-	0.751156011 Hartree
51	RY(3)C2 s(70.72%)p0.34(24.22%)d0.07(5.06%)	0.000837765	-	1.248776164 Hartree
52	RY(4)C2 s(0.22%)p76.48(16.81%)d99.99(82.97%)	0.000169234	-	1.837467250 Hartree
53	RY(5)C2 s(26.78%)p2.09(55.87%)d0.65(17.35%)	0.000056305	-	1.247112553 Hartree
54	RY(6)C2 s(0.00%)p1.00(7.64%)d12.08(92.36%)	0.000018606	-	1.988913795 Hartree
55	RY(7)C2 s(7.30%)p0.33(2.45%)d12.36(90.25%)	0.000012959	-	2.026627460 Hartree
56	RY(8)C2 s(1.80%)p0.13(0.23%)d54.32(97.97%)	0.000006875	-	2.076144801 Hartree
57	RY(9)C2 s(0.00%)p1.00(0.57%)d99.99(99.43%)	0.000003034	-	1.855106625 Hartree
58	RY(10)C2 s(92.58%)p0.04(4.14%)d0.04(3.28%)	0.000000104	-	3.700648939 Hartree
59	RY(1)H3 s(100.00%)	0.000998710	-	0.663780274 Hartree
60	RY(1)H4 s(100.00%)	0.000998710	-	0.663780274 Hartree
61	RY(1)H5 s(100.00%)	0.001008281	-	0.666736523 Hartree
62	RY(1)C6 s(0.00%)p1.00(91.90%)d0.09(8.10%)	0.002710532	-	0.859193704 Hartree
63	RY(2)C6 s(0.64%)p99.99(96.47%)d4.55(2.90%)	0.002391311	-	0.751156011 Hartree
64	RY(3)C6 s(70.72%)p0.34(24.22%)d0.07(5.06%)	0.000837765	-	1.248776164 Hartree
65	RY(4)C6 s(0.22%)p76.48(16.81%)d99.99(82.97%)	0.000169234	-	1.837467250 Hartree
66	RY(5)C6 s(26.78%)p2.09(55.87%)d0.65(17.35%)	0.000056305	-	1.247112552 Hartree
67	RY(6)C6 s(0.00%)p1.00(7.64%)d12.08(92.36%)	0.000018606	-	1.988913795 Hartree
68	RY(7)C6 s(7.30%)p0.33(2.45%)d12.36(90.25%)	0.000012959	-	2.026627459 Hartree
69	RY(8)C6 s(1.80%)p0.13(0.23%)d54.32(97.97%)	0.000006875	-	2.076144801 Hartree
70	RY(9)C6 s(0.00%)p1.00(0.57%)d99.99(99.43%)	0.000003034	-	1.855106625 Hartree
71	RY(10)C6 s(92.58%)p0.04(4.14%)d0.04(3.28%)	0.000000104	-	3.700648940 Hartree
72	RY(1)H7 s(100.00%)	0.000998710	-	0.663780274 Hartree
73	RY(1)H8 s(100.00%)	0.001008281	-	0.666736523 Hartree
74	RY(1)H9 s(100.00%)	0.000998710	-	0.663780274 Hartree
75	RY(1)C10 s(0.00%)p1.00(91.90%)d0.09(8.10%)	0.002710532	-	0.859193704 Hartree
76	RY(2)C10 s(0.64%)p99.99(96.47%)d4.55(2.90%)	0.002391311	-	0.751156011 Hartree
77	RY(3)C10 s(70.72%)p0.34(24.22%)d0.07(5.06%)	0.000837765	-	1.248776164 Hartree
78	RY(4)C10 s(0.22%)p76.48(16.81%)d99.99(82.97%)	0.000169234	-	1.837467250 Hartree
79	RY(5)C10 s(26.78%)p2.09(55.87%)d0.65(17.35%)	0.000056305	-	1.247112552 Hartree
80	RY(6)C10 s(0.00%)p1.00(7.64%)d12.08(92.36%)	0.000018606	-	1.988913795 Hartree
81	RY(7)C10 s(7.30%)p0.33(2.45%)d12.36(90.25%)	0.000012959	-	2.026627459 Hartree
82	RY(8)C10 s(1.80%)p0.13(0.23%)d54.32(97.97%)	0.000006875	-	2.076144801 Hartree
83	RY(9)C10 s(0.00%)p1.00(0.57%)d99.99(99.43%)	0.000003034	-	1.855106625 Hartree
84	RY(10)C10 s(92.58%)p0.04(4.14%)d0.04(3.28%)	0.000000104	-	3.700648940 Hartree
85	RY(1)H11 s(100.00%)	0.000998710	-	0.663780274 Hartree
86	RY(1)H12 s(100.00%)	0.000998710	-	0.663780274 Hartree
87	RY(1)H13 s(100.00%)	0.001008281	-	0.666736523 Hartree
88	RY(1)Cl14 s(0.00%)p1.00(52.19%)d0.92(47.81%)	0.001767129	-	0.678823763 Hartree
89	RY(2)Cl14 s(0.00%)p1.00(52.19%)d0.92(47.81%)	0.001767129	-	0.678823763 Hartree
90	RY(3)Cl14 s(30.06%)p1.80(54.02%)d0.53(15.92%)	0.001269153	-	0.566347363 Hartree
91	RY(4)Cl14 s(4.44%)p2.84(12.59%)d18.69(82.97%)	0.000047434	-	1.246368585 Hartree
92	RY(5)Cl14 s(0.00%)p1.00(1.23%)d80.55(98.77%)	0.000042054	-	0.924509706 Hartree
93	RY(6)Cl14 s(0.00%)p1.00(1.23%)d80.55(98.77%)	0.000042054	-	0.924509706 Hartree
94	RY(7)Cl14 s(66.16%)p0.51(33.54%)d0.00(0.30%)	0.000007611	-	0.487454408 Hartree
95	RY(8)Cl14 s(0.00%)p1.00(46.60%)d1.15(53.40%)	0.000000749	-	0.864648953 Hartree
96	RY(9)Cl14 s(0.00%)p1.00(46.60%)d1.15(53.40%)	0.000000749	-	0.864648953 Hartree
97	RY(10)Cl14 s(99.22%)p0.00(0.34%)d0.00(0.44%)	0.000000190	-	4.265669711 Hartree

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy	Actions
1	CR(1)C1	427	1.999993919	-	-10.260299200 Hartree
2	CR(1)C2	428	1.999994539	-	-10.188452866 Hartree
3	CR(1)C6	429	1.999994539	-	-10.188452866 Hartree
4	CR(1)C10	430	1.999994539	-	-10.188452866 Hartree
5	CR(1)Cl14	431	1.999999994	-	-101.424000421 Hartree
6	CR(2)Cl14	432	1.999994356	-	-9.526892621 Hartree
7	CR(3)Cl14	433	1.999996551	-	-7.188158003 Hartree
8	CR(4)Cl14	434	1.999996551	-	-7.188158003 Hartree
9	CR(5)Cl14	435	1.999988286	-	-7.197277049 Hartree
10	LP(1)Cl14	436	1.994914393	-	-0.671009851 Hartree
11	LP(2)Cl14	437	1.976851654	-	-0.289833922 Hartree
12	LP(3)Cl14	438	1.976851654	-	-0.289833922 Hartree
13	BD(1)C1-C2	439, 440	1.984439347	-	-0.543977898 Hartree
14	BD(1)C1-C6	441, 442	1.984439347	-	-0.543977898 Hartree
15	BD(1)C1-C10	443, 444	1.984439347	-	-0.543977898 Hartree
16	BD(1)C1-Cl14	445, 446	1.977524683	-	-0.530902630 Hartree
17	BD(1)C2-H3	447, 448	1.989298744	-	-0.471831594 Hartree
18	BD(1)C2-H4	449, 450	1.989298744	-	-0.471831594 Hartree
19	BD(1)C2-H5	451, 452	1.978714650	-	-0.473823470 Hartree
20	BD(1)C6-H7	453, 454	1.989298744	-	-0.471831594 Hartree
21	BD(1)C6-H8	455, 456	1.978714650	-	-0.473823470 Hartree
22	BD(1)C6-H9	457, 458	1.989298744	-	-0.471831594 Hartree
23	BD(1)C10-H11	459, 460	1.989298744	-	-0.471831594 Hartree
24	BD(1)C10-H12	461, 462	1.989298744	-	-0.471831594 Hartree
25	BD(1)C10-H13	463, 464	1.978714650	-	-0.473823470 Hartree
26	BD*(1)C1-C2		0.023683361	-	0.364345825 Hartree
27	BD*(1)C1-C6		0.023683361	-	0.364345825 Hartree
28	BD*(1)C1-C10		0.023683361	-	0.364345825 Hartree
29	BD*(1)C1-Cl14		0.062680814	-	0.090955813 Hartree
30	BD*(1)C2-H3		0.005866627	-	0.453639930 Hartree
31	BD*(1)C2-H4		0.005866627	-	0.453639930 Hartree
32	BD*(1)C2-H5		0.009679065	-	0.436394205 Hartree
33	BD*(1)C6-H7		0.005866627	-	0.453639930 Hartree
34	BD*(1)C6-H8		0.009679065	-	0.436394205 Hartree
35	BD*(1)C6-H9		0.005866627	-	0.453639930 Hartree
36	BD*(1)C10-H11		0.005866627	-	0.453639930 Hartree
37	BD*(1)C10-H12		0.005866627	-	0.453639930 Hartree
38	BD*(1)C10-H13		0.009679065	-	0.436394205 Hartree
39	RY(1)C1	465	0.005374135	-	0.783137042 Hartree
40	RY(2)C1	466	0.005374135	-	0.783137042 Hartree
41	RY(3)C1	467	0.004788350	-	1.008982735 Hartree
42	RY(4)C1	468	0.000665461	-	1.863720491 Hartree
43	RY(5)C1	469	0.000483874	-	2.205050264 Hartree
44	RY(6)C1	470	0.000483874	-	2.205050265 Hartree
45	RY(7)C1	471	0.000449367	-	1.916139119 Hartree
46	RY(8)C1	472	0.000449367	-	1.916139119 Hartree
47	RY(9)C1	473	0.000029916	-	4.329453104 Hartree
48	RY(10)C1	474	0.000002023	-	1.392003435 Hartree
49	RY(1)C2	475	0.002710532	-	0.859193704 Hartree
50	RY(2)C2	476	0.002391311	-	0.751156011 Hartree
51	RY(3)C2	477	0.000837765	-	1.248776164 Hartree
52	RY(4)C2	478	0.000169234	-	1.837467250 Hartree
53	RY(5)C2	479	0.000056305	-	1.247112553 Hartree
54	RY(6)C2	480	0.000018606	-	1.988913795 Hartree
55	RY(7)C2	481	0.000012959	-	2.026627460 Hartree
56	RY(8)C2	482	0.000006875	-	2.076144801 Hartree
57	RY(9)C2	483	0.000003034	-	1.855106625 Hartree
58	RY(10)C2	484	0.000000104	-	3.700648939 Hartree
59	RY(1)H3	485	0.000998710	-	0.663780274 Hartree
60	RY(1)H4	486	0.000998710	-	0.663780274 Hartree
61	RY(1)H5	487	0.001008281	-	0.666736523 Hartree
62	RY(1)C6	488	0.002710532	-	0.859193704 Hartree
63	RY(2)C6	489	0.002391311	-	0.751156011 Hartree
64	RY(3)C6	490	0.000837765	-	1.248776164 Hartree
65	RY(4)C6	491	0.000169234	-	1.837467250 Hartree
66	RY(5)C6	492	0.000056305	-	1.247112552 Hartree
67	RY(6)C6	493	0.000018606	-	1.988913795 Hartree
68	RY(7)C6	494	0.000012959	-	2.026627459 Hartree
69	RY(8)C6	495	0.000006875	-	2.076144801 Hartree
70	RY(9)C6	496	0.000003034	-	1.855106625 Hartree
71	RY(10)C6	497	0.000000104	-	3.700648940 Hartree
72	RY(1)H7	498	0.000998710	-	0.663780274 Hartree
73	RY(1)H8	499	0.001008281	-	0.666736523 Hartree
74	RY(1)H9	500	0.000998710	-	0.663780274 Hartree
75	RY(1)C10	501	0.002710532	-	0.859193704 Hartree
76	RY(2)C10	502	0.002391311	-	0.751156011 Hartree
77	RY(3)C10	503	0.000837765	-	1.248776164 Hartree
78	RY(4)C10	504	0.000169234	-	1.837467250 Hartree
79	RY(5)C10	505	0.000056305	-	1.247112552 Hartree
80	RY(6)C10	506	0.000018606	-	1.988913795 Hartree
81	RY(7)C10	507	0.000012959	-	2.026627459 Hartree
82	RY(8)C10	508	0.000006875	-	2.076144801 Hartree
83	RY(9)C10	509	0.000003034	-	1.855106625 Hartree
84	RY(10)C10	510	0.000000104	-	3.700648940 Hartree
85	RY(1)H11	511	0.000998710	-	0.663780274 Hartree
86	RY(1)H12	512	0.000998710	-	0.663780274 Hartree
87	RY(1)H13	513	0.001008281	-	0.666736523 Hartree
88	RY(1)Cl14	514	0.001767129	-	0.678823763 Hartree
89	RY(2)Cl14	515	0.001767129	-	0.678823763 Hartree
90	RY(3)Cl14	516	0.001269153	-	0.566347363 Hartree
91	RY(4)Cl14	517	0.000047434	-	1.246368585 Hartree
92	RY(5)Cl14	518	0.000042054	-	0.924509706 Hartree
93	RY(6)Cl14	519	0.000042054	-	0.924509706 Hartree
94	RY(7)Cl14	520	0.000007611	-	0.487454408 Hartree
95	RY(8)Cl14	521	0.000000749	-	0.864648953 Hartree
96	RY(9)Cl14	522	0.000000749	-	0.864648953 Hartree
97	RY(10)Cl14	523	0.000000190	-	4.265669711 Hartree

IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7