14459 lines
407 KiB
Plaintext
14459 lines
407 KiB
Plaintext
[Molden Format]
|
|
[Atoms] Angs
|
|
C 1 6 0.0000000000 1.3925032909 0.0000000000
|
|
C 2 6 -1.2059432273 0.6962516504 0.0000000000
|
|
C 3 6 -1.2059432273 -0.6962516504 0.0000000000
|
|
C 4 6 0.0000000000 -1.3925032909 0.0000000000
|
|
C 5 6 1.2059432273 -0.6962516504 0.0000000000
|
|
C 6 6 1.2059432273 0.6962516504 0.0000000000
|
|
H 7 1 -2.1417169251 1.2365208396 0.0000000000
|
|
H 8 1 -2.1417169251 -1.2365208396 0.0000000000
|
|
H 9 1 0.0000000000 -2.4730416891 0.0000000000
|
|
H 10 1 2.1417169251 -1.2365208396 0.0000000000
|
|
H 11 1 2.1417169251 1.2365208396 0.0000000000
|
|
H 12 1 0.0000000000 2.4730416891 0.0000000000
|
|
[GTO]
|
|
1 0
|
|
s 9 1.00
|
|
0.6665000000E+04 0.6920000000E-03
|
|
0.1000000000E+04 0.5329000000E-02
|
|
0.2280000000E+03 0.2707700000E-01
|
|
0.6471000000E+02 0.1017180000E+00
|
|
0.2106000000E+02 0.2747400000E+00
|
|
0.7495000000E+01 0.4485640000E+00
|
|
0.2797000000E+01 0.2850740000E+00
|
|
0.5215000000E+00 0.1520400000E-01
|
|
0.1596000000E+00 -0.3191000000E-02
|
|
|
|
s 9 1.00
|
|
0.6665000000E+04 -0.1460000000E-03
|
|
0.1000000000E+04 -0.1154000000E-02
|
|
0.2280000000E+03 -0.5725000000E-02
|
|
0.6471000000E+02 -0.2331200000E-01
|
|
0.2106000000E+02 -0.6395500000E-01
|
|
0.7495000000E+01 -0.1499810000E+00
|
|
0.2797000000E+01 -0.1272620000E+00
|
|
0.5215000000E+00 0.5445290000E+00
|
|
0.1596000000E+00 0.5804960000E+00
|
|
|
|
s 1 1.00
|
|
0.1596000000E+00 0.1000000000E+01
|
|
|
|
p 4 1.00
|
|
0.9439000000E+01 0.3810900000E-01
|
|
0.2002000000E+01 0.2094800000E+00
|
|
0.5456000000E+00 0.5085570000E+00
|
|
0.1517000000E+00 0.4688420000E+00
|
|
|
|
p 1 1.00
|
|
0.1517000000E+00 0.1000000000E+01
|
|
|
|
d 1 1.00
|
|
0.5500000000E+00 0.1000000000E+01
|
|
|
|
2 0
|
|
s 9 1.00
|
|
0.6665000000E+04 0.6920000000E-03
|
|
0.1000000000E+04 0.5329000000E-02
|
|
0.2280000000E+03 0.2707700000E-01
|
|
0.6471000000E+02 0.1017180000E+00
|
|
0.2106000000E+02 0.2747400000E+00
|
|
0.7495000000E+01 0.4485640000E+00
|
|
0.2797000000E+01 0.2850740000E+00
|
|
0.5215000000E+00 0.1520400000E-01
|
|
0.1596000000E+00 -0.3191000000E-02
|
|
|
|
s 9 1.00
|
|
0.6665000000E+04 -0.1460000000E-03
|
|
0.1000000000E+04 -0.1154000000E-02
|
|
0.2280000000E+03 -0.5725000000E-02
|
|
0.6471000000E+02 -0.2331200000E-01
|
|
0.2106000000E+02 -0.6395500000E-01
|
|
0.7495000000E+01 -0.1499810000E+00
|
|
0.2797000000E+01 -0.1272620000E+00
|
|
0.5215000000E+00 0.5445290000E+00
|
|
0.1596000000E+00 0.5804960000E+00
|
|
|
|
s 1 1.00
|
|
0.1596000000E+00 0.1000000000E+01
|
|
|
|
p 4 1.00
|
|
0.9439000000E+01 0.3810900000E-01
|
|
0.2002000000E+01 0.2094800000E+00
|
|
0.5456000000E+00 0.5085570000E+00
|
|
0.1517000000E+00 0.4688420000E+00
|
|
|
|
p 1 1.00
|
|
0.1517000000E+00 0.1000000000E+01
|
|
|
|
d 1 1.00
|
|
0.5500000000E+00 0.1000000000E+01
|
|
|
|
3 0
|
|
s 9 1.00
|
|
0.6665000000E+04 0.6920000000E-03
|
|
0.1000000000E+04 0.5329000000E-02
|
|
0.2280000000E+03 0.2707700000E-01
|
|
0.6471000000E+02 0.1017180000E+00
|
|
0.2106000000E+02 0.2747400000E+00
|
|
0.7495000000E+01 0.4485640000E+00
|
|
0.2797000000E+01 0.2850740000E+00
|
|
0.5215000000E+00 0.1520400000E-01
|
|
0.1596000000E+00 -0.3191000000E-02
|
|
|
|
s 9 1.00
|
|
0.6665000000E+04 -0.1460000000E-03
|
|
0.1000000000E+04 -0.1154000000E-02
|
|
0.2280000000E+03 -0.5725000000E-02
|
|
0.6471000000E+02 -0.2331200000E-01
|
|
0.2106000000E+02 -0.6395500000E-01
|
|
0.7495000000E+01 -0.1499810000E+00
|
|
0.2797000000E+01 -0.1272620000E+00
|
|
0.5215000000E+00 0.5445290000E+00
|
|
0.1596000000E+00 0.5804960000E+00
|
|
|
|
s 1 1.00
|
|
0.1596000000E+00 0.1000000000E+01
|
|
|
|
p 4 1.00
|
|
0.9439000000E+01 0.3810900000E-01
|
|
0.2002000000E+01 0.2094800000E+00
|
|
0.5456000000E+00 0.5085570000E+00
|
|
0.1517000000E+00 0.4688420000E+00
|
|
|
|
p 1 1.00
|
|
0.1517000000E+00 0.1000000000E+01
|
|
|
|
d 1 1.00
|
|
0.5500000000E+00 0.1000000000E+01
|
|
|
|
4 0
|
|
s 9 1.00
|
|
0.6665000000E+04 0.6920000000E-03
|
|
0.1000000000E+04 0.5329000000E-02
|
|
0.2280000000E+03 0.2707700000E-01
|
|
0.6471000000E+02 0.1017180000E+00
|
|
0.2106000000E+02 0.2747400000E+00
|
|
0.7495000000E+01 0.4485640000E+00
|
|
0.2797000000E+01 0.2850740000E+00
|
|
0.5215000000E+00 0.1520400000E-01
|
|
0.1596000000E+00 -0.3191000000E-02
|
|
|
|
s 9 1.00
|
|
0.6665000000E+04 -0.1460000000E-03
|
|
0.1000000000E+04 -0.1154000000E-02
|
|
0.2280000000E+03 -0.5725000000E-02
|
|
0.6471000000E+02 -0.2331200000E-01
|
|
0.2106000000E+02 -0.6395500000E-01
|
|
0.7495000000E+01 -0.1499810000E+00
|
|
0.2797000000E+01 -0.1272620000E+00
|
|
0.5215000000E+00 0.5445290000E+00
|
|
0.1596000000E+00 0.5804960000E+00
|
|
|
|
s 1 1.00
|
|
0.1596000000E+00 0.1000000000E+01
|
|
|
|
p 4 1.00
|
|
0.9439000000E+01 0.3810900000E-01
|
|
0.2002000000E+01 0.2094800000E+00
|
|
0.5456000000E+00 0.5085570000E+00
|
|
0.1517000000E+00 0.4688420000E+00
|
|
|
|
p 1 1.00
|
|
0.1517000000E+00 0.1000000000E+01
|
|
|
|
d 1 1.00
|
|
0.5500000000E+00 0.1000000000E+01
|
|
|
|
5 0
|
|
s 9 1.00
|
|
0.6665000000E+04 0.6920000000E-03
|
|
0.1000000000E+04 0.5329000000E-02
|
|
0.2280000000E+03 0.2707700000E-01
|
|
0.6471000000E+02 0.1017180000E+00
|
|
0.2106000000E+02 0.2747400000E+00
|
|
0.7495000000E+01 0.4485640000E+00
|
|
0.2797000000E+01 0.2850740000E+00
|
|
0.5215000000E+00 0.1520400000E-01
|
|
0.1596000000E+00 -0.3191000000E-02
|
|
|
|
s 9 1.00
|
|
0.6665000000E+04 -0.1460000000E-03
|
|
0.1000000000E+04 -0.1154000000E-02
|
|
0.2280000000E+03 -0.5725000000E-02
|
|
0.6471000000E+02 -0.2331200000E-01
|
|
0.2106000000E+02 -0.6395500000E-01
|
|
0.7495000000E+01 -0.1499810000E+00
|
|
0.2797000000E+01 -0.1272620000E+00
|
|
0.5215000000E+00 0.5445290000E+00
|
|
0.1596000000E+00 0.5804960000E+00
|
|
|
|
s 1 1.00
|
|
0.1596000000E+00 0.1000000000E+01
|
|
|
|
p 4 1.00
|
|
0.9439000000E+01 0.3810900000E-01
|
|
0.2002000000E+01 0.2094800000E+00
|
|
0.5456000000E+00 0.5085570000E+00
|
|
0.1517000000E+00 0.4688420000E+00
|
|
|
|
p 1 1.00
|
|
0.1517000000E+00 0.1000000000E+01
|
|
|
|
d 1 1.00
|
|
0.5500000000E+00 0.1000000000E+01
|
|
|
|
6 0
|
|
s 9 1.00
|
|
0.6665000000E+04 0.6920000000E-03
|
|
0.1000000000E+04 0.5329000000E-02
|
|
0.2280000000E+03 0.2707700000E-01
|
|
0.6471000000E+02 0.1017180000E+00
|
|
0.2106000000E+02 0.2747400000E+00
|
|
0.7495000000E+01 0.4485640000E+00
|
|
0.2797000000E+01 0.2850740000E+00
|
|
0.5215000000E+00 0.1520400000E-01
|
|
0.1596000000E+00 -0.3191000000E-02
|
|
|
|
s 9 1.00
|
|
0.6665000000E+04 -0.1460000000E-03
|
|
0.1000000000E+04 -0.1154000000E-02
|
|
0.2280000000E+03 -0.5725000000E-02
|
|
0.6471000000E+02 -0.2331200000E-01
|
|
0.2106000000E+02 -0.6395500000E-01
|
|
0.7495000000E+01 -0.1499810000E+00
|
|
0.2797000000E+01 -0.1272620000E+00
|
|
0.5215000000E+00 0.5445290000E+00
|
|
0.1596000000E+00 0.5804960000E+00
|
|
|
|
s 1 1.00
|
|
0.1596000000E+00 0.1000000000E+01
|
|
|
|
p 4 1.00
|
|
0.9439000000E+01 0.3810900000E-01
|
|
0.2002000000E+01 0.2094800000E+00
|
|
0.5456000000E+00 0.5085570000E+00
|
|
0.1517000000E+00 0.4688420000E+00
|
|
|
|
p 1 1.00
|
|
0.1517000000E+00 0.1000000000E+01
|
|
|
|
d 1 1.00
|
|
0.5500000000E+00 0.1000000000E+01
|
|
|
|
7 0
|
|
s 4 1.00
|
|
0.1301000000E+02 0.1968500000E-01
|
|
0.1962000000E+01 0.1379770000E+00
|
|
0.4446000000E+00 0.4781480000E+00
|
|
0.1220000000E+00 0.5012400000E+00
|
|
|
|
s 1 1.00
|
|
0.1220000000E+00 0.1000000000E+01
|
|
|
|
p 1 1.00
|
|
0.7270000000E+00 0.1000000000E+01
|
|
|
|
8 0
|
|
s 4 1.00
|
|
0.1301000000E+02 0.1968500000E-01
|
|
0.1962000000E+01 0.1379770000E+00
|
|
0.4446000000E+00 0.4781480000E+00
|
|
0.1220000000E+00 0.5012400000E+00
|
|
|
|
s 1 1.00
|
|
0.1220000000E+00 0.1000000000E+01
|
|
|
|
p 1 1.00
|
|
0.7270000000E+00 0.1000000000E+01
|
|
|
|
9 0
|
|
s 4 1.00
|
|
0.1301000000E+02 0.1968500000E-01
|
|
0.1962000000E+01 0.1379770000E+00
|
|
0.4446000000E+00 0.4781480000E+00
|
|
0.1220000000E+00 0.5012400000E+00
|
|
|
|
s 1 1.00
|
|
0.1220000000E+00 0.1000000000E+01
|
|
|
|
p 1 1.00
|
|
0.7270000000E+00 0.1000000000E+01
|
|
|
|
10 0
|
|
s 4 1.00
|
|
0.1301000000E+02 0.1968500000E-01
|
|
0.1962000000E+01 0.1379770000E+00
|
|
0.4446000000E+00 0.4781480000E+00
|
|
0.1220000000E+00 0.5012400000E+00
|
|
|
|
s 1 1.00
|
|
0.1220000000E+00 0.1000000000E+01
|
|
|
|
p 1 1.00
|
|
0.7270000000E+00 0.1000000000E+01
|
|
|
|
11 0
|
|
s 4 1.00
|
|
0.1301000000E+02 0.1968500000E-01
|
|
0.1962000000E+01 0.1379770000E+00
|
|
0.4446000000E+00 0.4781480000E+00
|
|
0.1220000000E+00 0.5012400000E+00
|
|
|
|
s 1 1.00
|
|
0.1220000000E+00 0.1000000000E+01
|
|
|
|
p 1 1.00
|
|
0.7270000000E+00 0.1000000000E+01
|
|
|
|
12 0
|
|
s 4 1.00
|
|
0.1301000000E+02 0.1968500000E-01
|
|
0.1962000000E+01 0.1379770000E+00
|
|
0.4446000000E+00 0.4781480000E+00
|
|
0.1220000000E+00 0.5012400000E+00
|
|
|
|
s 1 1.00
|
|
0.1220000000E+00 0.1000000000E+01
|
|
|
|
p 1 1.00
|
|
0.7270000000E+00 0.1000000000E+01
|
|
|
|
[MO]
|
|
Sym= 1
|
|
Ene= -11.3131102182207
|
|
Spin= Alpha
|
|
Occup= 1.99999999999998
|
|
1 -0.4084257491E+00
|
|
2 -0.2918196500E-02
|
|
3 0.2255994770E-02
|
|
4 0.3421742476E-06
|
|
5 -0.1332743554E-03
|
|
6 -0.9550311831E-17
|
|
7 0.5409553102E-05
|
|
8 0.3007947788E-03
|
|
9 0.5570125615E-16
|
|
10 0.4351786066E-04
|
|
11 -0.1073944192E-03
|
|
12 0.6387198795E-04
|
|
13 -0.1769988403E-06
|
|
14 0.7121446679E-17
|
|
15 -0.7485533575E-16
|
|
16 -0.4086162226E+00
|
|
17 -0.2919970255E-02
|
|
18 0.2259420415E-02
|
|
19 0.1156336054E-03
|
|
20 -0.6627092298E-04
|
|
21 0.2461128368E-16
|
|
22 -0.2573548656E-03
|
|
23 0.1548021214E-03
|
|
24 0.5158766344E-16
|
|
25 -0.6955163190E-04
|
|
26 0.5645003759E-05
|
|
27 0.6390646774E-04
|
|
28 0.7535788822E-04
|
|
29 0.3479413517E-16
|
|
30 -0.6161900410E-16
|
|
31 -0.4086541815E+00
|
|
32 -0.2920453324E-02
|
|
33 0.2259171046E-02
|
|
34 0.1153273211E-03
|
|
35 0.6700294477E-04
|
|
36 0.1324065166E-15
|
|
37 -0.2622278873E-03
|
|
38 -0.1455092085E-03
|
|
39 -0.2359702389E-15
|
|
40 -0.6984104485E-04
|
|
41 0.5761618885E-05
|
|
42 0.6407958700E-04
|
|
43 -0.7543083943E-04
|
|
44 -0.3017160129E-16
|
|
45 0.7983708154E-16
|
|
46 -0.4084257491E+00
|
|
47 -0.2918196500E-02
|
|
48 0.2255994770E-02
|
|
49 -0.3421742105E-06
|
|
50 0.1332743554E-03
|
|
51 0.6873765586E-16
|
|
52 -0.5409553157E-05
|
|
53 -0.3007947788E-03
|
|
54 0.5444337737E-16
|
|
55 0.4351786066E-04
|
|
56 -0.1073944192E-03
|
|
57 0.6387198795E-04
|
|
58 -0.1769988345E-06
|
|
59 0.1029981561E-17
|
|
60 0.1885153032E-16
|
|
61 -0.4086162226E+00
|
|
62 -0.2919970255E-02
|
|
63 0.2259420415E-02
|
|
64 -0.1156336055E-03
|
|
65 0.6627092295E-04
|
|
66 -0.2421995407E-16
|
|
67 0.2573548656E-03
|
|
68 -0.1548021214E-03
|
|
69 -0.4417670426E-16
|
|
70 -0.6955163190E-04
|
|
71 0.5645003755E-05
|
|
72 0.6390646774E-04
|
|
73 0.7535788822E-04
|
|
74 -0.1421071323E-16
|
|
75 -0.2908279212E-16
|
|
76 -0.4086541815E+00
|
|
77 -0.2920453324E-02
|
|
78 0.2259171046E-02
|
|
79 -0.1153273211E-03
|
|
80 -0.6700294474E-04
|
|
81 -0.1503444621E-16
|
|
82 0.2622278873E-03
|
|
83 0.1455092085E-03
|
|
84 -0.7508295737E-16
|
|
85 -0.6984104485E-04
|
|
86 0.5761618886E-05
|
|
87 0.6407958700E-04
|
|
88 -0.7543083943E-04
|
|
89 -0.1458930903E-16
|
|
90 0.7334952291E-16
|
|
91 0.2333585059E-03
|
|
92 -0.8223756376E-03
|
|
93 0.1156991626E-03
|
|
94 -0.6695721447E-04
|
|
95 -0.2432722600E-16
|
|
96 0.2336476746E-03
|
|
97 -0.8218159841E-03
|
|
98 0.1159832882E-03
|
|
99 0.6677954994E-04
|
|
100 0.1775204975E-16
|
|
101 0.2334917129E-03
|
|
102 -0.8220857187E-03
|
|
103 0.9030079698E-07
|
|
104 0.1336174017E-03
|
|
105 -0.3794959881E-16
|
|
106 0.2333585059E-03
|
|
107 -0.8223756376E-03
|
|
108 -0.1156991626E-03
|
|
109 0.6695721448E-04
|
|
110 -0.1515147786E-16
|
|
111 0.2336476746E-03
|
|
112 -0.8218159841E-03
|
|
113 -0.1159832882E-03
|
|
114 -0.6677954995E-04
|
|
115 0.1452929764E-16
|
|
116 0.2334917129E-03
|
|
117 -0.8220857187E-03
|
|
118 -0.9030079825E-07
|
|
119 -0.1336174017E-03
|
|
120 0.3237870100E-17
|
|
Sym= 1
|
|
Ene= -11.3114382487057
|
|
Spin= Alpha
|
|
Occup= 1.99999999999998
|
|
1 0.2416916482E+00
|
|
2 0.2046832616E-02
|
|
3 -0.2145632611E-02
|
|
4 0.6117070524E-04
|
|
5 0.3560684367E-04
|
|
6 -0.5209299594E-15
|
|
7 -0.1413684248E-02
|
|
8 0.1145754856E-04
|
|
9 0.1051194122E-14
|
|
10 -0.9863817098E-05
|
|
11 0.4254714798E-04
|
|
12 -0.3268273056E-04
|
|
13 -0.5713273939E-05
|
|
14 -0.1361170504E-15
|
|
15 -0.3632682474E-15
|
|
16 0.5757015490E+00
|
|
17 0.5016604595E-02
|
|
18 -0.5935926300E-02
|
|
19 -0.6643124253E-04
|
|
20 0.4550022853E-04
|
|
21 0.9998003306E-15
|
|
22 -0.4683586396E-03
|
|
23 0.1049463636E-03
|
|
24 -0.1061512365E-14
|
|
25 0.6772167987E-04
|
|
26 0.8254684008E-05
|
|
27 -0.7596979959E-04
|
|
28 -0.5823157822E-04
|
|
29 -0.1244388137E-14
|
|
30 -0.6329065526E-15
|
|
31 0.3338968961E+00
|
|
32 0.2843555427E-02
|
|
33 -0.3057253359E-02
|
|
34 -0.1460978779E-04
|
|
35 -0.7186395242E-04
|
|
36 0.8607661367E-15
|
|
37 -0.6909959751E-03
|
|
38 0.1067969081E-02
|
|
39 -0.3954543492E-15
|
|
40 0.4421221875E-04
|
|
41 0.7183532693E-06
|
|
42 -0.4492400757E-04
|
|
43 0.3315286185E-04
|
|
44 0.1170168763E-14
|
|
45 -0.2907813482E-15
|
|
46 -0.2416916482E+00
|
|
47 -0.2046832616E-02
|
|
48 0.2145632611E-02
|
|
49 0.6117070215E-04
|
|
50 0.3560684367E-04
|
|
51 0.1142226705E-14
|
|
52 -0.1413684287E-02
|
|
53 0.1145754855E-04
|
|
54 -0.1294684130E-14
|
|
55 0.9863817099E-05
|
|
56 -0.4254714798E-04
|
|
57 0.3268273056E-04
|
|
58 0.5713273589E-05
|
|
59 0.3608616451E-15
|
|
60 -0.6793431741E-15
|
|
61 -0.5757015490E+00
|
|
62 -0.5016604595E-02
|
|
63 0.5935926300E-02
|
|
64 -0.6643124408E-04
|
|
65 0.4550022586E-04
|
|
66 0.4228920760E-15
|
|
67 -0.4683586590E-03
|
|
68 0.1049463301E-03
|
|
69 -0.1234386588E-15
|
|
70 -0.6772167960E-04
|
|
71 -0.8254684269E-05
|
|
72 0.7596979959E-04
|
|
73 0.5823157839E-04
|
|
74 -0.5307254698E-15
|
|
75 -0.5627122237E-16
|
|
76 -0.3338968961E+00
|
|
77 -0.2843555427E-02
|
|
78 0.3057253359E-02
|
|
79 -0.1460978625E-04
|
|
80 -0.7186395510E-04
|
|
81 0.1539529049E-15
|
|
82 -0.6909959557E-03
|
|
83 0.1067969047E-02
|
|
84 -0.4594581514E-15
|
|
85 -0.4421221902E-04
|
|
86 -0.7183530073E-06
|
|
87 0.4492400757E-04
|
|
88 -0.3315286167E-04
|
|
89 0.8321421818E-15
|
|
90 -0.2444835661E-15
|
|
91 -0.2951055536E-03
|
|
92 0.7423167181E-03
|
|
93 -0.2036705124E-03
|
|
94 0.1180429313E-03
|
|
95 -0.4645741272E-15
|
|
96 -0.1534187919E-03
|
|
97 0.4654339681E-03
|
|
98 -0.1205313894E-03
|
|
99 -0.7315020410E-04
|
|
100 0.1500332238E-14
|
|
101 0.1080567712E-03
|
|
102 -0.3430258965E-03
|
|
103 0.3333862463E-05
|
|
104 0.1028743175E-03
|
|
105 0.1363770414E-15
|
|
106 0.2951055537E-03
|
|
107 -0.7423167181E-03
|
|
108 -0.2036705123E-03
|
|
109 0.1180429315E-03
|
|
110 -0.1015585170E-14
|
|
111 0.1534187919E-03
|
|
112 -0.4654339681E-03
|
|
113 -0.1205313895E-03
|
|
114 -0.7315020392E-04
|
|
115 0.5056101290E-15
|
|
116 -0.1080567712E-03
|
|
117 0.3430258965E-03
|
|
118 0.3333862256E-05
|
|
119 0.1028743175E-03
|
|
120 -0.7625433549E-16
|
|
Sym= 1
|
|
Ene= -11.3135573652525
|
|
Spin= Alpha
|
|
Occup= 1.99999999999998
|
|
1 0.5250669573E+00
|
|
2 0.4555752317E-02
|
|
3 -0.5298409267E-02
|
|
4 -0.2811588067E-04
|
|
5 0.7422383356E-04
|
|
6 0.1767899170E-14
|
|
7 0.6507006191E-03
|
|
8 0.3573517800E-03
|
|
9 0.2506270590E-15
|
|
10 -0.1902081683E-04
|
|
11 0.8870815854E-04
|
|
12 -0.6968761821E-04
|
|
13 0.2571419102E-05
|
|
14 -0.9864730642E-15
|
|
15 -0.7781638178E-15
|
|
16 0.5332466051E-01
|
|
17 0.4423770600E-03
|
|
18 -0.4201035979E-03
|
|
19 -0.4026862659E-04
|
|
20 -0.5408078236E-04
|
|
21 -0.6041098884E-16
|
|
22 0.7965729118E-03
|
|
23 0.1329449249E-02
|
|
24 -0.1761686849E-14
|
|
25 0.1938004106E-05
|
|
26 0.5269331037E-05
|
|
27 -0.7193074441E-05
|
|
28 -0.9265708550E-05
|
|
29 -0.1124681733E-14
|
|
30 0.1363720598E-14
|
|
31 -0.4720121333E+00
|
|
32 -0.4060522398E-02
|
|
33 0.4559646663E-02
|
|
34 0.7772818528E-04
|
|
35 -0.5163333781E-07
|
|
36 0.4780418613E-15
|
|
37 -0.2629011293E-03
|
|
38 0.8862091355E-03
|
|
39 0.1357967010E-14
|
|
40 -0.5353151858E-04
|
|
41 -0.9351639623E-05
|
|
42 0.6289741931E-04
|
|
43 -0.5137105393E-04
|
|
44 -0.8497070622E-16
|
|
45 0.6933112599E-15
|
|
46 -0.5250669573E+00
|
|
47 -0.4555752317E-02
|
|
48 0.5298409267E-02
|
|
49 -0.2811588170E-04
|
|
50 0.7422383355E-04
|
|
51 0.3646437836E-15
|
|
52 0.6507006523E-03
|
|
53 0.3573517800E-03
|
|
54 -0.5323663866E-15
|
|
55 0.1902081683E-04
|
|
56 -0.8870815853E-04
|
|
57 0.6968761821E-04
|
|
58 -0.2571420669E-05
|
|
59 -0.5279775049E-15
|
|
60 0.7041192588E-15
|
|
61 -0.5332466051E-01
|
|
62 -0.4423770600E-03
|
|
63 0.4201035979E-03
|
|
64 -0.4026862711E-04
|
|
65 -0.5408078325E-04
|
|
66 -0.1369824577E-14
|
|
67 0.7965729284E-03
|
|
68 0.1329449278E-02
|
|
69 0.1495244472E-14
|
|
70 -0.1938002933E-05
|
|
71 -0.5269332211E-05
|
|
72 0.7193074441E-05
|
|
73 0.9265709336E-05
|
|
74 0.6925160532E-16
|
|
75 0.2639935929E-15
|
|
76 0.4720121333E+00
|
|
77 0.4060522398E-02
|
|
78 -0.4559646663E-02
|
|
79 0.7772818579E-04
|
|
80 -0.5163422693E-07
|
|
81 0.3896205426E-15
|
|
82 -0.2629011459E-03
|
|
83 0.8862091643E-03
|
|
84 -0.2171750934E-14
|
|
85 0.5353151740E-04
|
|
86 0.9351640797E-05
|
|
87 -0.6289741931E-04
|
|
88 0.5137105472E-04
|
|
89 -0.1251291111E-16
|
|
90 0.7539617275E-15
|
|
91 -0.2109325251E-04
|
|
92 0.8022932900E-04
|
|
93 -0.2219270873E-04
|
|
94 0.8487346884E-05
|
|
95 0.4619681679E-15
|
|
96 0.2277391255E-03
|
|
97 -0.6361456958E-03
|
|
98 0.1715185418E-03
|
|
99 0.9660423451E-04
|
|
100 -0.5867911331E-15
|
|
101 0.2642658321E-03
|
|
102 -0.6878092080E-03
|
|
103 -0.1495578439E-05
|
|
104 0.2159297966E-03
|
|
105 0.1284575724E-15
|
|
106 0.2109325251E-04
|
|
107 -0.8022932901E-04
|
|
108 -0.2219270747E-04
|
|
109 0.8487349070E-05
|
|
110 -0.4759138873E-15
|
|
111 -0.2277391255E-03
|
|
112 0.6361456958E-03
|
|
113 0.1715185405E-03
|
|
114 0.9660423670E-04
|
|
115 -0.9858282526E-15
|
|
116 -0.2642658321E-03
|
|
117 0.6878092080E-03
|
|
118 -0.1495580961E-05
|
|
119 0.2159297966E-03
|
|
120 -0.9073586669E-15
|
|
Sym= 1
|
|
Ene= -11.3098838436182
|
|
Spin= Alpha
|
|
Occup= 1.99999999999998
|
|
1 0.3362389664E-01
|
|
2 0.3210810870E-03
|
|
3 -0.4615537814E-03
|
|
4 -0.1012648067E-03
|
|
5 0.4117924575E-05
|
|
6 0.8901897381E-15
|
|
7 0.7566748747E-03
|
|
8 0.8732036725E-04
|
|
9 -0.7540176236E-15
|
|
10 0.1220957140E-04
|
|
11 0.1789036383E-04
|
|
12 -0.3010269402E-04
|
|
13 0.1384679673E-03
|
|
14 -0.3059568753E-15
|
|
15 -0.3358499369E-15
|
|
16 -0.5169062358E+00
|
|
17 -0.4935061359E-02
|
|
18 0.7095332492E-02
|
|
19 0.7864407520E-04
|
|
20 0.7116655720E-05
|
|
21 -0.3649580695E-15
|
|
22 0.9897822469E-03
|
|
23 -0.9631395084E-03
|
|
24 -0.8979819677E-16
|
|
25 -0.2077472957E-03
|
|
26 -0.2556156363E-03
|
|
27 0.4633629321E-03
|
|
28 0.7666391882E-04
|
|
29 -0.4836552306E-15
|
|
30 0.7344806055E-15
|
|
31 0.4832531732E+00
|
|
32 0.4613709795E-02
|
|
33 -0.6633578634E-02
|
|
34 -0.8023203202E-04
|
|
35 0.1821646764E-04
|
|
36 0.1415706656E-15
|
|
37 -0.8760488882E-03
|
|
38 -0.9855782938E-03
|
|
39 0.3129839248E-15
|
|
40 0.1808270357E-03
|
|
41 0.2524349160E-03
|
|
42 -0.4332619519E-03
|
|
43 0.8077856399E-04
|
|
44 0.1956754123E-15
|
|
45 0.1957480633E-15
|
|
46 0.3362389664E-01
|
|
47 0.3210810849E-03
|
|
48 -0.4615536888E-03
|
|
49 0.1012648067E-03
|
|
50 -0.4117921945E-05
|
|
51 -0.5143037189E-15
|
|
52 -0.7566748747E-03
|
|
53 -0.8732032037E-04
|
|
54 0.5323702392E-15
|
|
55 0.1220957493E-04
|
|
56 0.1789036195E-04
|
|
57 -0.3010269567E-04
|
|
58 0.1384679673E-03
|
|
59 -0.1050962971E-15
|
|
60 0.6120513158E-15
|
|
61 -0.5169062358E+00
|
|
62 -0.4935061357E-02
|
|
63 0.7095332400E-02
|
|
64 -0.7864407292E-04
|
|
65 -0.7116657033E-05
|
|
66 -0.1249098769E-14
|
|
67 -0.9897822063E-03
|
|
68 0.9631394850E-03
|
|
69 0.4510787433E-15
|
|
70 -0.2077472952E-03
|
|
71 -0.2556156385E-03
|
|
72 0.4633629337E-03
|
|
73 0.7666391611E-04
|
|
74 0.2780488990E-15
|
|
75 0.3954724396E-15
|
|
76 0.4832531732E+00
|
|
77 0.4613709793E-02
|
|
78 -0.6633578541E-02
|
|
79 0.8023202974E-04
|
|
80 -0.1821646896E-04
|
|
81 -0.4292561161E-15
|
|
82 0.8760488476E-03
|
|
83 0.9855782704E-03
|
|
84 0.5586218001E-15
|
|
85 0.1808270351E-03
|
|
86 0.2524349182E-03
|
|
87 -0.4332619536E-03
|
|
88 0.8077856128E-04
|
|
89 0.1273350315E-15
|
|
90 0.4426240984E-15
|
|
91 0.5595742610E-03
|
|
92 -0.5149696231E-03
|
|
93 0.3110810502E-03
|
|
94 -0.1747610478E-03
|
|
95 0.1974414185E-15
|
|
96 -0.5232771784E-03
|
|
97 0.4817404499E-03
|
|
98 -0.2914436191E-03
|
|
99 -0.1624267942E-03
|
|
100 -0.3710217493E-15
|
|
101 -0.3621006662E-04
|
|
102 0.3312242200E-04
|
|
103 0.9218297077E-05
|
|
104 -0.2311868800E-04
|
|
105 0.5777839172E-15
|
|
106 0.5595742682E-03
|
|
107 -0.5149696430E-03
|
|
108 -0.3110810490E-03
|
|
109 0.1747610471E-03
|
|
110 0.6493324503E-15
|
|
111 -0.5232771856E-03
|
|
112 0.4817404699E-03
|
|
113 0.2914436179E-03
|
|
114 0.1624267935E-03
|
|
115 -0.7142616202E-15
|
|
116 -0.3621005942E-04
|
|
117 0.3312240206E-04
|
|
118 -0.9218297078E-05
|
|
119 0.2311868941E-04
|
|
120 0.2143274780E-15
|
|
Sym= 1
|
|
Ene= -11.3129341302446
|
|
Spin= Alpha
|
|
Occup= 1.99999999999998
|
|
1 0.5775416784E+00
|
|
2 0.5513915129E-02
|
|
3 -0.7927186268E-02
|
|
4 0.6353325608E-05
|
|
5 0.7254117644E-04
|
|
6 -0.9466061523E-15
|
|
7 -0.3253502726E-04
|
|
8 0.1494882515E-02
|
|
9 -0.4148507051E-15
|
|
10 0.2079882502E-03
|
|
11 0.3098267154E-03
|
|
12 -0.5178647322E-03
|
|
13 -0.7971850286E-05
|
|
14 0.4625550250E-15
|
|
15 0.5589049363E-15
|
|
16 -0.2594941260E+00
|
|
17 -0.2477243271E-02
|
|
18 0.3562219708E-02
|
|
19 -0.1748676517E-04
|
|
20 -0.9394328972E-04
|
|
21 -0.7813542420E-15
|
|
22 0.9265664044E-03
|
|
23 0.2597296675E-03
|
|
24 0.2391240486E-14
|
|
25 -0.2206263972E-03
|
|
26 -0.1195547008E-04
|
|
27 0.2325818675E-03
|
|
28 -0.3926263819E-04
|
|
29 -0.2572799020E-16
|
|
30 -0.1088759405E-14
|
|
31 -0.3177492574E+00
|
|
32 -0.3033338164E-02
|
|
33 0.4362096151E-02
|
|
34 -0.8752392291E-05
|
|
35 0.9364069523E-04
|
|
36 -0.4760948260E-15
|
|
37 0.1023971030E-02
|
|
38 -0.1263387904E-03
|
|
39 -0.7020403238E-15
|
|
40 -0.2431964477E-03
|
|
41 -0.4156296065E-04
|
|
42 0.2847594079E-03
|
|
43 0.2996533328E-04
|
|
44 0.5494605437E-15
|
|
45 -0.8900871769E-15
|
|
46 0.5775416784E+00
|
|
47 0.5513915129E-02
|
|
48 -0.7927186273E-02
|
|
49 -0.6353325642E-05
|
|
50 -0.7254117659E-04
|
|
51 -0.3309605552E-15
|
|
52 0.3253502732E-04
|
|
53 -0.1494882518E-02
|
|
54 0.1127703134E-14
|
|
55 0.2079882500E-03
|
|
56 0.3098267155E-03
|
|
57 -0.5178647321E-03
|
|
58 -0.7971850290E-05
|
|
59 0.2944916021E-15
|
|
60 -0.4387589432E-15
|
|
61 -0.2594941260E+00
|
|
62 -0.2477243271E-02
|
|
63 0.3562219714E-02
|
|
64 0.1748676506E-04
|
|
65 0.9394328982E-04
|
|
66 0.9492095339E-15
|
|
67 -0.9265664067E-03
|
|
68 -0.2597296662E-03
|
|
69 -0.1644170797E-14
|
|
70 -0.2206263973E-03
|
|
71 -0.1195546996E-04
|
|
72 0.2325818674E-03
|
|
73 -0.3926263804E-04
|
|
74 0.1207779581E-15
|
|
75 0.4336222868E-15
|
|
76 -0.3177492574E+00
|
|
77 -0.3033338164E-02
|
|
78 0.4362096146E-02
|
|
79 0.8752392443E-05
|
|
80 -0.9364069518E-04
|
|
81 -0.2817629202E-15
|
|
82 -0.1023971028E-02
|
|
83 0.1263387918E-03
|
|
84 0.1621002105E-14
|
|
85 -0.2431964477E-03
|
|
86 -0.4156296077E-04
|
|
87 0.2847594080E-03
|
|
88 0.2996533343E-04
|
|
89 0.5303002998E-15
|
|
90 -0.5944965684E-16
|
|
91 0.2804690665E-03
|
|
92 -0.2581688731E-03
|
|
93 0.1509110637E-03
|
|
94 -0.9650554552E-04
|
|
95 -0.8854481867E-15
|
|
96 0.3435473571E-03
|
|
97 -0.3160992738E-03
|
|
98 0.1858803210E-03
|
|
99 0.1164804206E-03
|
|
100 -0.2105928857E-15
|
|
101 -0.6254240953E-03
|
|
102 0.5759838243E-03
|
|
103 -0.6826572312E-06
|
|
104 -0.3986770182E-03
|
|
105 -0.2721590496E-15
|
|
106 0.2804690661E-03
|
|
107 -0.2581688719E-03
|
|
108 -0.1509110637E-03
|
|
109 0.9650554556E-04
|
|
110 0.4759163788E-15
|
|
111 0.3435473575E-03
|
|
112 -0.3160992750E-03
|
|
113 -0.1858803209E-03
|
|
114 -0.1164804205E-03
|
|
115 0.2544949172E-16
|
|
116 -0.6254240957E-03
|
|
117 0.5759838255E-03
|
|
118 0.6826572325E-06
|
|
119 0.3986770181E-03
|
|
120 0.1168372293E-14
|
|
Sym= 1
|
|
Ene= -11.3105977133370
|
|
Spin= Alpha
|
|
Occup= 1.99999999999998
|
|
1 0.4093112912E+00
|
|
2 0.4341802381E-02
|
|
3 -0.8961762146E-02
|
|
4 -0.4338242469E-08
|
|
5 0.1619485852E-04
|
|
6 0.5296542267E-16
|
|
7 0.5795109040E-07
|
|
8 0.2700015407E-02
|
|
9 -0.1214050109E-15
|
|
10 0.1900506721E-03
|
|
11 0.3778994625E-03
|
|
12 -0.5679501347E-03
|
|
13 -0.1503306916E-07
|
|
14 0.4787008235E-16
|
|
15 0.7166490149E-16
|
|
16 -0.4091237319E+00
|
|
17 -0.4340092242E-02
|
|
18 0.8959812414E-02
|
|
19 0.1400195003E-04
|
|
20 -0.8064406640E-05
|
|
21 0.9242014626E-17
|
|
22 0.2338304393E-02
|
|
23 -0.1349620417E-02
|
|
24 0.2521157098E-16
|
|
25 -0.3308794583E-03
|
|
26 -0.2370229000E-03
|
|
27 0.5679000689E-03
|
|
28 0.9389541366E-04
|
|
29 0.3210546380E-16
|
|
30 -0.1186994041E-16
|
|
31 0.4090862793E+00
|
|
32 0.4339732710E-02
|
|
33 -0.8959496027E-02
|
|
34 -0.1389233733E-04
|
|
35 -0.7990980879E-05
|
|
36 0.2998922661E-17
|
|
37 -0.2338292549E-02
|
|
38 -0.1349680099E-02
|
|
39 0.7869657033E-16
|
|
40 0.3308678233E-03
|
|
41 0.2370211882E-03
|
|
42 -0.5678913008E-03
|
|
43 0.9385090718E-04
|
|
44 0.5524238521E-16
|
|
45 -0.3301453844E-16
|
|
46 -0.4093112912E+00
|
|
47 -0.4341802381E-02
|
|
48 0.8961762146E-02
|
|
49 -0.4352192534E-08
|
|
50 0.1619485852E-04
|
|
51 0.6562662907E-16
|
|
52 0.5802946018E-07
|
|
53 0.2700015407E-02
|
|
54 -0.5929950244E-16
|
|
55 -0.1900506721E-03
|
|
56 -0.3778994625E-03
|
|
57 0.5679501347E-03
|
|
58 0.1501708275E-07
|
|
59 0.3362277574E-16
|
|
60 -0.5512388154E-16
|
|
61 0.4091237319E+00
|
|
62 0.4340092242E-02
|
|
63 -0.8959812414E-02
|
|
64 0.1400194322E-04
|
|
65 -0.8064418436E-05
|
|
66 0.5068054111E-16
|
|
67 0.2338304430E-02
|
|
68 -0.1349620353E-02
|
|
69 -0.1062170024E-15
|
|
70 0.3308794703E-03
|
|
71 0.2370228880E-03
|
|
72 -0.5679000689E-03
|
|
73 -0.9389540566E-04
|
|
74 0.3185225026E-16
|
|
75 -0.3475252512E-16
|
|
76 -0.4090862793E+00
|
|
77 -0.4339732710E-02
|
|
78 0.8959496027E-02
|
|
79 -0.1389233052E-04
|
|
80 -0.7990992673E-05
|
|
81 -0.8444351161E-16
|
|
82 -0.2338292587E-02
|
|
83 -0.1349680035E-02
|
|
84 0.2161109187E-15
|
|
85 -0.3308678353E-03
|
|
86 -0.2370211762E-03
|
|
87 0.5678913008E-03
|
|
88 -0.9385089919E-04
|
|
89 -0.7060488625E-16
|
|
90 -0.8840342307E-16
|
|
91 0.6635859047E-03
|
|
92 -0.1538487267E-03
|
|
93 0.2937857049E-03
|
|
94 -0.1696054998E-03
|
|
95 -0.1626511841E-16
|
|
96 -0.6633849245E-03
|
|
97 0.1537282895E-03
|
|
98 -0.2936959497E-03
|
|
99 -0.1695646455E-03
|
|
100 -0.6090096897E-16
|
|
101 0.6636714392E-03
|
|
102 -0.1540331023E-03
|
|
103 0.8756110735E-09
|
|
104 0.3393514199E-03
|
|
105 0.3906063899E-16
|
|
106 -0.6635859047E-03
|
|
107 0.1538487267E-03
|
|
108 0.2937856991E-03
|
|
109 -0.1696055098E-03
|
|
110 -0.5050989292E-17
|
|
111 0.6633849245E-03
|
|
112 -0.1537282895E-03
|
|
113 -0.2936959440E-03
|
|
114 -0.1695646555E-03
|
|
115 0.5036388062E-16
|
|
116 -0.6636714392E-03
|
|
117 0.1540331023E-03
|
|
118 0.8813763180E-09
|
|
119 0.3393514199E-03
|
|
120 -0.5988394905E-16
|
|
Sym= 1
|
|
Ene= -1.21409417309354
|
|
Spin= Alpha
|
|
Occup= 1.98793226027177
|
|
1 -0.1215411491E-01
|
|
2 0.3619854891E+00
|
|
3 -0.1083114144E+00
|
|
4 -0.5447308503E-04
|
|
5 -0.6056655257E-01
|
|
6 -0.3515934017E-15
|
|
7 -0.9335117288E-05
|
|
8 0.2371627029E-01
|
|
9 -0.1410136642E-15
|
|
10 0.8975691573E-02
|
|
11 -0.4955923249E-03
|
|
12 -0.8480100880E-02
|
|
13 0.3890702327E-05
|
|
14 0.2575042991E-15
|
|
15 -0.1499960116E-16
|
|
16 -0.1213938072E-01
|
|
17 0.3614070601E+00
|
|
18 -0.1082234244E+00
|
|
19 0.5273671324E-01
|
|
20 -0.3014608832E-01
|
|
21 -0.4084239802E-15
|
|
22 -0.2064708739E-01
|
|
23 0.1181281138E-01
|
|
24 0.9245109622E-15
|
|
25 0.1878728661E-02
|
|
26 0.6598696253E-02
|
|
27 -0.8477426517E-02
|
|
28 0.4744783346E-02
|
|
29 0.2137924709E-15
|
|
30 -0.2568655172E-15
|
|
31 -0.1213614902E-01
|
|
32 0.3611823971E+00
|
|
33 -0.1081489827E+00
|
|
34 0.5280893100E-01
|
|
35 0.3024303142E-01
|
|
36 0.1541676044E-15
|
|
37 -0.2066031762E-01
|
|
38 -0.1187717338E-01
|
|
39 -0.6031809015E-16
|
|
40 0.1874673524E-02
|
|
41 0.6601387658E-02
|
|
42 -0.8476063428E-02
|
|
43 -0.4746623848E-02
|
|
44 -0.4447376856E-15
|
|
45 0.6621279419E-15
|
|
46 -0.1215411491E-01
|
|
47 0.3619854891E+00
|
|
48 -0.1083114144E+00
|
|
49 0.5447308495E-04
|
|
50 0.6056655257E-01
|
|
51 -0.2548280652E-16
|
|
52 0.9335117516E-05
|
|
53 -0.2371627029E-01
|
|
54 -0.2583172853E-16
|
|
55 0.8975691573E-02
|
|
56 -0.4955923249E-03
|
|
57 -0.8480100880E-02
|
|
58 0.3890702282E-05
|
|
59 0.3791921415E-15
|
|
60 -0.1006278693E-15
|
|
61 -0.1213938072E-01
|
|
62 0.3614070601E+00
|
|
63 -0.1082234244E+00
|
|
64 -0.5273671324E-01
|
|
65 0.3014608832E-01
|
|
66 -0.3795300077E-15
|
|
67 0.2064708739E-01
|
|
68 -0.1181281138E-01
|
|
69 0.6232658952E-15
|
|
70 0.1878728661E-02
|
|
71 0.6598696253E-02
|
|
72 -0.8477426517E-02
|
|
73 0.4744783346E-02
|
|
74 0.3879327249E-15
|
|
75 -0.5027948132E-15
|
|
76 -0.1213614902E-01
|
|
77 0.3611823971E+00
|
|
78 -0.1081489827E+00
|
|
79 -0.5280893100E-01
|
|
80 -0.3024303142E-01
|
|
81 0.9284436392E-16
|
|
82 0.2066031762E-01
|
|
83 0.1187717338E-01
|
|
84 -0.2594399901E-15
|
|
85 0.1874673524E-02
|
|
86 0.6601387658E-02
|
|
87 -0.8476063428E-02
|
|
88 -0.4746623848E-02
|
|
89 -0.3020885236E-15
|
|
90 0.6726328280E-15
|
|
91 0.1113533804E+00
|
|
92 -0.4984047967E-01
|
|
93 0.8273101765E-02
|
|
94 -0.4773036576E-02
|
|
95 -0.1402533303E-15
|
|
96 0.1111336360E+00
|
|
97 -0.4977719733E-01
|
|
98 0.8262583822E-02
|
|
99 0.4767819876E-02
|
|
100 0.3422464282E-15
|
|
101 0.1118074237E+00
|
|
102 -0.5000528420E-01
|
|
103 -0.9360034011E-06
|
|
104 0.9577824596E-02
|
|
105 -0.1376529366E-15
|
|
106 0.1113533804E+00
|
|
107 -0.4984047967E-01
|
|
108 -0.8273101765E-02
|
|
109 0.4773036576E-02
|
|
110 -0.1564925729E-15
|
|
111 0.1111336360E+00
|
|
112 -0.4977719733E-01
|
|
113 -0.8262583822E-02
|
|
114 -0.4767819876E-02
|
|
115 0.9918651343E-16
|
|
116 0.1118074237E+00
|
|
117 -0.5000528420E-01
|
|
118 0.9360034085E-06
|
|
119 -0.9577824596E-02
|
|
120 0.7874503216E-16
|
|
Sym= 1
|
|
Ene= -1.05915047991249
|
|
Spin= Alpha
|
|
Occup= 1.98524784457389
|
|
1 -0.7438198781E-02
|
|
2 0.2106726862E+00
|
|
3 -0.6474981947E-01
|
|
4 -0.1313510706E+00
|
|
5 0.1497308674E-01
|
|
6 0.3726137584E-15
|
|
7 0.2049886029E-01
|
|
8 -0.7294888120E-02
|
|
9 -0.4398395042E-15
|
|
10 0.4881539512E-02
|
|
11 -0.9935223860E-03
|
|
12 -0.3888017487E-02
|
|
13 0.1272749440E-01
|
|
14 0.2633487279E-15
|
|
15 -0.1134964844E-15
|
|
16 -0.1672544187E-01
|
|
17 0.4752766098E+00
|
|
18 -0.1471752663E+00
|
|
19 -0.3390111563E-01
|
|
20 0.7395330371E-02
|
|
21 -0.5826975865E-15
|
|
22 0.1445385407E-01
|
|
23 -0.6278676201E-02
|
|
24 0.1225225956E-14
|
|
25 0.3292464872E-03
|
|
26 0.8458970197E-02
|
|
27 -0.8788234986E-02
|
|
28 0.6218711297E-02
|
|
29 -0.1444353078E-15
|
|
30 -0.3921780862E-15
|
|
31 -0.9349159429E-02
|
|
32 0.2650598496E+00
|
|
33 -0.8143191531E-01
|
|
34 -0.7776022645E-01
|
|
35 0.9743271079E-01
|
|
36 0.1299297254E-14
|
|
37 0.1748026392E-01
|
|
38 -0.1217970858E-01
|
|
39 -0.2029871652E-14
|
|
40 -0.8261827484E-02
|
|
41 0.1316021658E-01
|
|
42 -0.4898407393E-02
|
|
43 0.2210731973E-02
|
|
44 -0.7901957181E-16
|
|
45 0.1850851202E-15
|
|
46 0.7438198781E-02
|
|
47 -0.2106726862E+00
|
|
48 0.6474981947E-01
|
|
49 -0.1313510706E+00
|
|
50 0.1497308674E-01
|
|
51 0.1191010905E-15
|
|
52 0.2049886032E-01
|
|
53 -0.7294888119E-02
|
|
54 0.1212174169E-14
|
|
55 -0.4881539512E-02
|
|
56 0.9935223860E-03
|
|
57 0.3888017487E-02
|
|
58 -0.1272749438E-01
|
|
59 -0.2078349952E-15
|
|
60 -0.9489801605E-16
|
|
61 0.1672544187E-01
|
|
62 -0.4752766098E+00
|
|
63 0.1471752663E+00
|
|
64 -0.3390111562E-01
|
|
65 0.7395330385E-02
|
|
66 0.1569142485E-15
|
|
67 0.1445385409E-01
|
|
68 -0.6278676179E-02
|
|
69 -0.1924525440E-14
|
|
70 -0.3292465068E-03
|
|
71 -0.8458970177E-02
|
|
72 0.8788234986E-02
|
|
73 -0.6218711310E-02
|
|
74 -0.6023465344E-15
|
|
75 -0.3282822757E-15
|
|
76 0.9349159429E-02
|
|
77 -0.2650598496E+00
|
|
78 0.8143191531E-01
|
|
79 -0.7776022646E-01
|
|
80 0.9743271081E-01
|
|
81 -0.2497716906E-15
|
|
82 0.1748026390E-01
|
|
83 -0.1217970856E-01
|
|
84 0.3909767710E-15
|
|
85 0.8261827503E-02
|
|
86 -0.1316021660E-01
|
|
87 0.4898407393E-02
|
|
88 -0.2210731986E-02
|
|
89 0.2495422896E-15
|
|
90 -0.2766099942E-16
|
|
91 0.2451206173E+00
|
|
92 -0.9505685924E-01
|
|
93 0.1470546472E-01
|
|
94 -0.8654334810E-02
|
|
95 0.2724098530E-15
|
|
96 0.1370279997E+00
|
|
97 -0.5306560484E-01
|
|
98 0.7436903126E-02
|
|
99 0.6146500579E-02
|
|
100 -0.1364827756E-16
|
|
101 -0.1090267517E+00
|
|
102 0.4216572139E-01
|
|
103 -0.1712568706E-02
|
|
104 -0.7572833399E-02
|
|
105 -0.4630906570E-15
|
|
106 -0.2451206173E+00
|
|
107 0.9505685924E-01
|
|
108 0.1470546472E-01
|
|
109 -0.8654334802E-02
|
|
110 -0.1256565853E-16
|
|
111 -0.1370279997E+00
|
|
112 0.5306560484E-01
|
|
113 0.7436903121E-02
|
|
114 0.6146500587E-02
|
|
115 -0.8775309637E-16
|
|
116 0.1090267517E+00
|
|
117 -0.4216572139E-01
|
|
118 -0.1712568716E-02
|
|
119 -0.7572833399E-02
|
|
120 0.3920241510E-15
|
|
Sym= 1
|
|
Ene= -1.06066727276867
|
|
Spin= Alpha
|
|
Occup= 1.98524332697895
|
|
1 0.1507378755E-01
|
|
2 -0.4281263012E+00
|
|
3 0.1319891679E+00
|
|
4 -0.6463885427E-01
|
|
5 -0.3042570713E-01
|
|
6 0.1022090848E-14
|
|
7 0.9980588678E-02
|
|
8 0.1444392203E-01
|
|
9 0.4898723189E-15
|
|
10 -0.9884901561E-02
|
|
11 0.1987060627E-02
|
|
12 0.7897840751E-02
|
|
13 0.6262942659E-02
|
|
14 -0.2150970152E-15
|
|
15 -0.1442211311E-14
|
|
16 0.1093264640E-02
|
|
17 -0.3067125764E-01
|
|
18 0.9573016874E-02
|
|
19 -0.7241393056E-01
|
|
20 -0.1284231081E+00
|
|
21 0.3304276433E-16
|
|
22 0.1082853663E-01
|
|
23 0.2036821032E-01
|
|
24 -0.1302123736E-14
|
|
25 -0.1068137419E-01
|
|
26 0.1009344885E-01
|
|
27 0.5879625495E-03
|
|
28 -0.7590665975E-02
|
|
29 -0.7921779999E-15
|
|
30 0.4298137828E-15
|
|
31 -0.1393554349E-01
|
|
32 0.3953101571E+00
|
|
33 -0.1223498142E+00
|
|
34 0.1723922453E-01
|
|
35 -0.8416497791E-01
|
|
36 -0.5423326800E-17
|
|
37 0.4917718274E-02
|
|
38 0.1758671996E-01
|
|
39 0.1044151734E-14
|
|
40 0.6771657286E-02
|
|
41 0.5492986634E-03
|
|
42 -0.7320918748E-02
|
|
43 -0.9572910423E-02
|
|
44 0.7488583642E-16
|
|
45 0.7046018164E-15
|
|
46 -0.1507378755E-01
|
|
47 0.4281263012E+00
|
|
48 -0.1319891679E+00
|
|
49 -0.6463885429E-01
|
|
50 -0.3042570713E-01
|
|
51 0.6344644061E-15
|
|
52 0.9980588803E-02
|
|
53 0.1444392203E-01
|
|
54 -0.2180396088E-15
|
|
55 0.9884901561E-02
|
|
56 -0.1987060627E-02
|
|
57 -0.7897840751E-02
|
|
58 -0.6262942701E-02
|
|
59 0.4114854280E-15
|
|
60 0.7676688901E-16
|
|
61 -0.1093264640E-02
|
|
62 0.3067125764E-01
|
|
63 -0.9573016874E-02
|
|
64 -0.7241393057E-01
|
|
65 -0.1284231081E+00
|
|
66 -0.5088760267E-15
|
|
67 0.1082853670E-01
|
|
68 0.2036821043E-01
|
|
69 0.1142961086E-14
|
|
70 0.1068137422E-01
|
|
71 -0.1009344888E-01
|
|
72 -0.5879625495E-03
|
|
73 0.7590665996E-02
|
|
74 0.8804455402E-15
|
|
75 0.7674757209E-15
|
|
76 0.1393554349E-01
|
|
77 -0.3953101571E+00
|
|
78 0.1223498142E+00
|
|
79 0.1723922454E-01
|
|
80 -0.8416497792E-01
|
|
81 0.6378479473E-16
|
|
82 0.4917718211E-02
|
|
83 0.1758672007E-01
|
|
84 -0.1588990005E-14
|
|
85 -0.6771657318E-02
|
|
86 -0.5492986317E-03
|
|
87 0.7320918748E-02
|
|
88 0.9572910444E-02
|
|
89 0.4718751835E-15
|
|
90 0.6705494722E-15
|
|
91 -0.1517038742E-01
|
|
92 0.6015538997E-02
|
|
93 -0.1896529847E-02
|
|
94 -0.1125953229E-02
|
|
95 -0.8018568783E-15
|
|
96 0.2035185487E+00
|
|
97 -0.7896773049E-01
|
|
98 0.1281750688E-01
|
|
99 0.6167431083E-02
|
|
100 -0.7840393775E-15
|
|
101 0.2215929767E+00
|
|
102 -0.8579904258E-01
|
|
103 -0.8370138652E-03
|
|
104 0.1538069170E-01
|
|
105 0.2145393486E-15
|
|
106 0.1517038742E-01
|
|
107 -0.6015538997E-02
|
|
108 -0.1896529865E-02
|
|
109 -0.1125953260E-02
|
|
110 -0.2319629200E-15
|
|
111 -0.2035185487E+00
|
|
112 0.7896773049E-01
|
|
113 0.1281750690E-01
|
|
114 0.6167431053E-02
|
|
115 -0.4794637782E-15
|
|
116 -0.2215929767E+00
|
|
117 0.8579904258E-01
|
|
118 -0.8370138301E-03
|
|
119 0.1538069170E-01
|
|
120 -0.3545902452E-15
|
|
Sym= 1
|
|
Ene= -0.853229963808737
|
|
Spin= Alpha
|
|
Occup= 1.98074009930738
|
|
1 0.3243671863E-02
|
|
2 -0.1252395017E+00
|
|
3 0.2326495255E-01
|
|
4 0.1765665357E+00
|
|
5 -0.5947505940E-01
|
|
6 0.1255585223E-15
|
|
7 -0.5359856933E-01
|
|
8 0.2174607863E-01
|
|
9 -0.4892378609E-15
|
|
10 0.1672789087E-02
|
|
11 -0.2531535166E-02
|
|
12 0.8586955340E-03
|
|
13 -0.7513957369E-02
|
|
14 -0.3178629244E-15
|
|
15 0.5978457743E-15
|
|
16 0.6448164961E-02
|
|
17 -0.2492443398E+00
|
|
18 0.4629878318E-01
|
|
19 0.3118200844E-01
|
|
20 -0.1812128285E+00
|
|
21 0.4515261802E-15
|
|
22 -0.1585814819E-01
|
|
23 0.5864001705E-01
|
|
24 -0.1594829132E-15
|
|
25 -0.7429098674E-02
|
|
26 0.5719872778E-02
|
|
27 0.1709227039E-02
|
|
28 0.1126110933E-02
|
|
29 0.7502192039E-15
|
|
30 -0.1206640181E-15
|
|
31 -0.9715573948E-02
|
|
32 0.3752401735E+00
|
|
33 -0.6980563283E-01
|
|
34 -0.1354947929E+00
|
|
35 -0.1189109838E+00
|
|
36 -0.7327245048E-15
|
|
37 0.5070848683E-01
|
|
38 0.4159934590E-01
|
|
39 -0.2543456050E-15
|
|
40 0.5531587884E-02
|
|
41 -0.2946619186E-02
|
|
42 -0.2584970624E-02
|
|
43 0.5475872603E-02
|
|
44 0.6862627540E-15
|
|
45 -0.2180931720E-15
|
|
46 0.3243671851E-02
|
|
47 -0.1252395017E+00
|
|
48 0.2326495291E-01
|
|
49 -0.1765665357E+00
|
|
50 0.5947505941E-01
|
|
51 -0.7271536857E-15
|
|
52 0.5359856933E-01
|
|
53 -0.2174607845E-01
|
|
54 0.4860679865E-15
|
|
55 0.1672789101E-02
|
|
56 -0.2531535178E-02
|
|
57 0.8586955328E-03
|
|
58 -0.7513957369E-02
|
|
59 -0.1557856458E-16
|
|
60 0.7825837570E-15
|
|
61 0.6448164973E-02
|
|
62 -0.2492443398E+00
|
|
63 0.4629878282E-01
|
|
64 -0.3118200844E-01
|
|
65 0.1812128285E+00
|
|
66 0.6427914083E-15
|
|
67 0.1585814835E-01
|
|
68 -0.5864001715E-01
|
|
69 -0.1186141250E-14
|
|
70 -0.7429098668E-02
|
|
71 0.5719872771E-02
|
|
72 0.1709227041E-02
|
|
73 0.1126110920E-02
|
|
74 -0.4653884454E-18
|
|
75 -0.2715260466E-15
|
|
76 -0.9715573959E-02
|
|
77 0.3752401735E+00
|
|
78 -0.6980563247E-01
|
|
79 0.1354947929E+00
|
|
80 0.1189109838E+00
|
|
81 0.8512085016E-15
|
|
82 -0.5070848699E-01
|
|
83 -0.4159934599E-01
|
|
84 -0.7564014863E-15
|
|
85 0.5531587878E-02
|
|
86 -0.2946619179E-02
|
|
87 -0.2584970625E-02
|
|
88 0.5475872590E-02
|
|
89 -0.4956784989E-15
|
|
90 -0.3173047628E-15
|
|
91 -0.2351233765E+00
|
|
92 0.7461185364E-01
|
|
93 -0.1117385572E-01
|
|
94 0.5255132340E-02
|
|
95 -0.3112377588E-15
|
|
96 0.3537397208E+00
|
|
97 -0.1122385315E+00
|
|
98 0.1614277485E-01
|
|
99 0.9028132278E-02
|
|
100 0.3870593600E-15
|
|
101 -0.1185191876E+00
|
|
102 0.3757150969E-01
|
|
103 -0.1289210253E-02
|
|
104 -0.6177815805E-02
|
|
105 0.7890043191E-15
|
|
106 -0.2351233765E+00
|
|
107 0.7461185356E-01
|
|
108 0.1117385572E-01
|
|
109 -0.5255132344E-02
|
|
110 0.6484083172E-15
|
|
111 0.3537397207E+00
|
|
112 -0.1122385314E+00
|
|
113 -0.1614277485E-01
|
|
114 -0.9028132282E-02
|
|
115 0.1848142348E-15
|
|
116 -0.1185191876E+00
|
|
117 0.3757150960E-01
|
|
118 0.1289210253E-02
|
|
119 0.6177815813E-02
|
|
120 0.8490840428E-16
|
|
Sym= 1
|
|
Ene= -0.851362447459658
|
|
Spin= Alpha
|
|
Occup= 1.98073462451372
|
|
1 -0.9320290766E-02
|
|
2 0.3602866673E+00
|
|
3 -0.6704011004E-01
|
|
4 0.6108055374E-01
|
|
5 0.1692190213E+00
|
|
6 0.1934138799E-15
|
|
7 -0.1847686726E-01
|
|
8 -0.6202297729E-01
|
|
9 0.1829707188E-17
|
|
10 -0.4742166111E-02
|
|
11 0.7216074461E-02
|
|
12 -0.2473761207E-02
|
|
13 -0.2597865116E-02
|
|
14 -0.1816730399E-15
|
|
15 0.4807719871E-15
|
|
16 0.7495771632E-02
|
|
17 -0.2892630006E+00
|
|
18 0.5380302183E-01
|
|
19 0.1799814662E+00
|
|
20 0.3769835860E-01
|
|
21 0.2772923034E-15
|
|
22 -0.6191414966E-01
|
|
23 -0.7119788433E-02
|
|
24 0.4008599579E-16
|
|
25 0.5267145160E-03
|
|
26 -0.2512629807E-02
|
|
27 0.1985916975E-02
|
|
28 0.7406515405E-02
|
|
29 0.1926301359E-15
|
|
30 -0.1745159793E-15
|
|
31 0.1867668288E-02
|
|
32 -0.7195995856E-01
|
|
33 0.1339174759E-01
|
|
34 0.1212851919E+00
|
|
35 -0.1420998666E+00
|
|
36 -0.1306917908E-14
|
|
37 -0.3862912755E-01
|
|
38 0.4210899961E-01
|
|
39 0.1503237217E-14
|
|
40 0.5050108697E-02
|
|
41 -0.5542017805E-02
|
|
42 0.4919092722E-03
|
|
43 -0.5050978674E-02
|
|
44 -0.1157127107E-15
|
|
45 -0.5676725845E-15
|
|
46 -0.9320290770E-02
|
|
47 0.3602866673E+00
|
|
48 -0.6704010992E-01
|
|
49 -0.6108055374E-01
|
|
50 -0.1692190213E+00
|
|
51 0.1947661899E-14
|
|
52 0.1847686726E-01
|
|
53 0.6202297735E-01
|
|
54 -0.2293115898E-14
|
|
55 -0.4742166106E-02
|
|
56 0.7216074457E-02
|
|
57 -0.2473761208E-02
|
|
58 -0.2597865116E-02
|
|
59 0.4224151323E-15
|
|
60 -0.1500225851E-15
|
|
61 0.7495771636E-02
|
|
62 -0.2892630006E+00
|
|
63 0.5380302170E-01
|
|
64 -0.1799814662E+00
|
|
65 -0.3769835860E-01
|
|
66 0.5326471773E-15
|
|
67 0.6191414972E-01
|
|
68 0.7119788401E-02
|
|
69 0.6364254405E-15
|
|
70 0.5267145181E-03
|
|
71 -0.2512629809E-02
|
|
72 0.1985916976E-02
|
|
73 0.7406515401E-02
|
|
74 0.2015890922E-15
|
|
75 -0.1154623952E-16
|
|
76 0.1867668284E-02
|
|
77 -0.7195995856E-01
|
|
78 0.1339174772E-01
|
|
79 -0.1212851919E+00
|
|
80 0.1420998666E+00
|
|
81 0.1061841105E-14
|
|
82 0.3862912750E-01
|
|
83 -0.4210899964E-01
|
|
84 -0.1953610527E-14
|
|
85 0.5050108695E-02
|
|
86 -0.5542017802E-02
|
|
87 0.4919092718E-03
|
|
88 -0.5050978679E-02
|
|
89 -0.7039174206E-16
|
|
90 -0.3328518235E-16
|
|
91 -0.2733124829E+00
|
|
92 0.8673371600E-01
|
|
93 -0.1191698222E-01
|
|
94 0.7919338772E-02
|
|
95 -0.6644864223E-15
|
|
96 -0.6780261985E-01
|
|
97 0.2160624184E-01
|
|
98 -0.2416143478E-02
|
|
99 -0.2952118538E-02
|
|
100 -0.4429421486E-15
|
|
101 0.3391856726E+00
|
|
102 -0.1076378580E+00
|
|
103 -0.4474879418E-03
|
|
104 0.1774713706E-01
|
|
105 -0.3072020338E-15
|
|
106 -0.2733124829E+00
|
|
107 0.8673371597E-01
|
|
108 0.1191698222E-01
|
|
109 -0.7919338774E-02
|
|
110 -0.3048608847E-15
|
|
111 -0.6780261986E-01
|
|
112 0.2160624187E-01
|
|
113 0.2416143476E-02
|
|
114 0.2952118536E-02
|
|
115 0.5799308334E-15
|
|
116 0.3391856726E+00
|
|
117 -0.1076378580E+00
|
|
118 0.4474879418E-03
|
|
119 -0.1774713706E-01
|
|
120 -0.5239077748E-15
|
|
Sym= 1
|
|
Ene= -0.777857415709735
|
|
Spin= Alpha
|
|
Occup= 1.97844317184123
|
|
1 0.1731256866E-02
|
|
2 0.1813681235E-01
|
|
3 -0.2643169913E-01
|
|
4 -0.3585342380E-03
|
|
5 -0.2933231409E+00
|
|
6 0.8125680823E-15
|
|
7 0.5852040047E-04
|
|
8 0.7398415826E-01
|
|
9 -0.3020342357E-15
|
|
10 -0.3599438355E-02
|
|
11 0.6240476860E-02
|
|
12 -0.2641066264E-02
|
|
13 0.1827092223E-04
|
|
14 -0.1970074777E-15
|
|
15 0.2730594245E-15
|
|
16 0.1697913481E-02
|
|
17 0.2067821261E-01
|
|
18 -0.2724935222E-01
|
|
19 0.2544028566E+00
|
|
20 -0.1492483463E+00
|
|
21 -0.3908172092E-15
|
|
22 -0.6431617876E-01
|
|
23 0.3758136687E-01
|
|
24 0.8191820441E-15
|
|
25 0.3615039885E-02
|
|
26 -0.9697314048E-03
|
|
27 -0.2645313801E-02
|
|
28 -0.4802050743E-02
|
|
29 -0.1260654578E-14
|
|
30 0.1883415812E-15
|
|
31 0.1714071709E-02
|
|
32 0.1998459419E-01
|
|
33 -0.2709366253E-01
|
|
34 0.2542798712E+00
|
|
35 0.1495858820E+00
|
|
36 0.5696656560E-15
|
|
37 -0.6427633362E-01
|
|
38 -0.3772898869E-01
|
|
39 -0.4028674695E-15
|
|
40 0.3606211467E-02
|
|
41 -0.9634400512E-03
|
|
42 -0.2642775728E-02
|
|
43 0.4819274130E-02
|
|
44 0.6162356100E-15
|
|
45 -0.7951828251E-15
|
|
46 0.1731256866E-02
|
|
47 0.1813681235E-01
|
|
48 -0.2643169913E-01
|
|
49 0.3585342379E-03
|
|
50 0.2933231409E+00
|
|
51 0.1399651560E-14
|
|
52 -0.5852040048E-04
|
|
53 -0.7398415826E-01
|
|
54 -0.8455657910E-15
|
|
55 -0.3599438355E-02
|
|
56 0.6240476860E-02
|
|
57 -0.2641066264E-02
|
|
58 0.1827092222E-04
|
|
59 -0.4907087173E-15
|
|
60 -0.5541596923E-15
|
|
61 0.1697913481E-02
|
|
62 0.2067821261E-01
|
|
63 -0.2724935222E-01
|
|
64 -0.2544028566E+00
|
|
65 0.1492483463E+00
|
|
66 0.8557349625E-15
|
|
67 0.6431617876E-01
|
|
68 -0.3758136687E-01
|
|
69 -0.1052235556E-14
|
|
70 0.3615039885E-02
|
|
71 -0.9697314048E-03
|
|
72 -0.2645313801E-02
|
|
73 -0.4802050743E-02
|
|
74 -0.8233139301E-15
|
|
75 0.6909599080E-15
|
|
76 0.1714071709E-02
|
|
77 0.1998459419E-01
|
|
78 -0.2709366253E-01
|
|
79 -0.2542798712E+00
|
|
80 -0.1495858820E+00
|
|
81 -0.5877928207E-15
|
|
82 0.6427633362E-01
|
|
83 0.3772898870E-01
|
|
84 0.2433805622E-15
|
|
85 0.3606211467E-02
|
|
86 -0.9634400512E-03
|
|
87 -0.2642775728E-02
|
|
88 0.4819274130E-02
|
|
89 0.1057450659E-15
|
|
90 0.6345807830E-16
|
|
91 -0.2416521575E+00
|
|
92 0.8400303789E-01
|
|
93 -0.9620966539E-02
|
|
94 0.5511598125E-02
|
|
95 -0.1875942370E-15
|
|
96 -0.2420131311E+00
|
|
97 0.8415994345E-01
|
|
98 -0.9647933873E-02
|
|
99 -0.5519731163E-02
|
|
100 -0.2313405087E-15
|
|
101 -0.2408808138E+00
|
|
102 0.8431814029E-01
|
|
103 0.4265379668E-05
|
|
104 -0.1111945003E-01
|
|
105 -0.2553638029E-15
|
|
106 -0.2416521575E+00
|
|
107 0.8400303789E-01
|
|
108 0.9620966539E-02
|
|
109 -0.5511598125E-02
|
|
110 -0.8296310998E-15
|
|
111 -0.2420131311E+00
|
|
112 0.8415994345E-01
|
|
113 0.9647933873E-02
|
|
114 0.5519731163E-02
|
|
115 -0.2527135438E-15
|
|
116 -0.2408808138E+00
|
|
117 0.8431814029E-01
|
|
118 -0.4265379671E-05
|
|
119 0.1111945003E-01
|
|
120 -0.4686970796E-15
|
|
Sym= 1
|
|
Ene= -0.683877823887674
|
|
Spin= Alpha
|
|
Occup= 1.97752885669995
|
|
1 0.5925113614E-02
|
|
2 -0.2298556495E+00
|
|
3 -0.2275392176E-01
|
|
4 0.8831346641E-03
|
|
5 -0.1836312908E+00
|
|
6 0.1004473578E-14
|
|
7 -0.3925061080E-03
|
|
8 0.7948525837E-01
|
|
9 0.5893579111E-15
|
|
10 0.2156762720E-01
|
|
11 -0.1990061786E-01
|
|
12 -0.1667011241E-02
|
|
13 -0.1246795755E-03
|
|
14 0.1260889128E-15
|
|
15 0.5841277098E-15
|
|
16 -0.5924671677E-02
|
|
17 0.2262390210E+00
|
|
18 0.2234235976E-01
|
|
19 -0.1718646758E+00
|
|
20 0.9738927701E-01
|
|
21 0.8049377886E-15
|
|
22 0.7187747144E-01
|
|
23 -0.4046386988E-01
|
|
24 -0.9169733408E-15
|
|
25 0.9427538504E-02
|
|
26 -0.1112809612E-01
|
|
27 0.1700558846E-02
|
|
28 -0.2105791538E-01
|
|
29 -0.9542982376E-15
|
|
30 -0.1660243601E-15
|
|
31 0.5959661005E-02
|
|
32 -0.2282946253E+00
|
|
33 -0.2213401124E-01
|
|
34 0.1689592394E+00
|
|
35 0.9465350451E-01
|
|
36 -0.9343555245E-15
|
|
37 -0.7136830607E-01
|
|
38 -0.3970764012E-01
|
|
39 0.2214540060E-14
|
|
40 -0.9312243409E-02
|
|
41 0.1098479023E-01
|
|
42 -0.1672547065E-02
|
|
43 -0.2105182679E-01
|
|
44 0.3568801225E-15
|
|
45 -0.2908344753E-15
|
|
46 -0.5925113614E-02
|
|
47 0.2298556495E+00
|
|
48 0.2275392176E-01
|
|
49 0.8831347412E-03
|
|
50 -0.1836312908E+00
|
|
51 0.1190355194E-14
|
|
52 -0.3925064982E-03
|
|
53 0.7948525837E-01
|
|
54 -0.2530872602E-14
|
|
55 -0.2156762720E-01
|
|
56 0.1990061786E-01
|
|
57 0.1667011241E-02
|
|
58 0.1246797032E-03
|
|
59 0.2947762393E-16
|
|
60 -0.3646376197E-15
|
|
61 0.5924671677E-02
|
|
62 -0.2262390210E+00
|
|
63 -0.2234235976E-01
|
|
64 -0.1718646758E+00
|
|
65 0.9738927708E-01
|
|
66 0.8197935773E-15
|
|
67 0.7187747124E-01
|
|
68 -0.4046387023E-01
|
|
69 0.1488405428E-14
|
|
70 -0.9427538599E-02
|
|
71 0.1112809621E-01
|
|
72 -0.1700558846E-02
|
|
73 0.2105791532E-01
|
|
74 -0.1430091213E-16
|
|
75 0.2645914164E-15
|
|
76 -0.5959661005E-02
|
|
77 0.2282946253E+00
|
|
78 0.2213401124E-01
|
|
79 0.1689592394E+00
|
|
80 0.9465350458E-01
|
|
81 0.1081433110E-15
|
|
82 -0.7136830587E-01
|
|
83 -0.3970764047E-01
|
|
84 -0.1637094031E-14
|
|
85 0.9312243503E-02
|
|
86 -0.1098479032E-01
|
|
87 0.1672547065E-02
|
|
88 0.2105182673E-01
|
|
89 -0.1680959368E-15
|
|
90 0.1020804441E-15
|
|
91 0.3192801250E+00
|
|
92 -0.8513745168E-01
|
|
93 0.1060548389E-01
|
|
94 -0.6194130316E-02
|
|
95 -0.5442196615E-15
|
|
96 -0.3164601499E+00
|
|
97 0.8440916525E-01
|
|
98 -0.1052542606E-01
|
|
99 -0.6181469090E-02
|
|
100 -0.6102629569E-16
|
|
101 0.3075315942E+00
|
|
102 -0.8187491884E-01
|
|
103 0.2910320535E-04
|
|
104 0.1188564424E-01
|
|
105 0.2044947825E-15
|
|
106 -0.3192801250E+00
|
|
107 0.8513745168E-01
|
|
108 0.1060548392E-01
|
|
109 -0.6194130255E-02
|
|
110 -0.1419673544E-14
|
|
111 0.3164601499E+00
|
|
112 -0.8440916525E-01
|
|
113 -0.1052542610E-01
|
|
114 -0.6181469029E-02
|
|
115 0.3771544582E-15
|
|
116 -0.3075315942E+00
|
|
117 0.8187491884E-01
|
|
118 0.2910313437E-04
|
|
119 0.1188564424E-01
|
|
120 -0.1102938995E-14
|
|
Sym= 1
|
|
Ene= -0.656205066769273
|
|
Spin= Alpha
|
|
Occup= 1.97522316072399
|
|
1 0.1631485030E-03
|
|
2 -0.1146461410E-01
|
|
3 0.4605495300E-03
|
|
4 -0.1578651127E+00
|
|
5 0.2451099489E-01
|
|
6 -0.3895645816E-15
|
|
7 0.7342946569E-01
|
|
8 -0.5057136900E-02
|
|
9 0.6228869566E-15
|
|
10 -0.3995533665E-03
|
|
11 0.2716915215E-03
|
|
12 0.1278605732E-03
|
|
13 0.2288972058E-01
|
|
14 -0.5886289731E-15
|
|
15 -0.2440369860E-14
|
|
16 -0.1940968291E-02
|
|
17 0.1527203377E+00
|
|
18 -0.6865904101E-02
|
|
19 0.2737507852E+00
|
|
20 -0.2591080365E+00
|
|
21 -0.4122085972E-15
|
|
22 -0.4693892518E-01
|
|
23 0.7382242074E-01
|
|
24 -0.1170670906E-14
|
|
25 -0.1154226012E-01
|
|
26 0.1337712232E-01
|
|
27 -0.1834859968E-02
|
|
28 -0.2921098504E-03
|
|
29 0.1149372644E-15
|
|
30 0.5720478282E-16
|
|
31 -0.2030743261E-02
|
|
32 0.1613764787E+00
|
|
33 -0.7636157827E-02
|
|
34 0.3049728206E+00
|
|
35 0.2587584023E+00
|
|
36 0.2613519345E-14
|
|
37 -0.5579642563E-01
|
|
38 -0.7063292284E-01
|
|
39 -0.2302788180E-14
|
|
40 -0.1004447306E-01
|
|
41 0.1202493570E-01
|
|
42 -0.1980460419E-02
|
|
43 -0.1449974437E-02
|
|
44 -0.9127931004E-15
|
|
45 0.1269439782E-14
|
|
46 -0.1631485030E-03
|
|
47 0.1146461410E-01
|
|
48 -0.4605495300E-03
|
|
49 -0.1578651127E+00
|
|
50 0.2451099489E-01
|
|
51 -0.1540481246E-14
|
|
52 0.7342946563E-01
|
|
53 -0.5057136900E-02
|
|
54 0.2385506871E-14
|
|
55 0.3995533665E-03
|
|
56 -0.2716915215E-03
|
|
57 -0.1278605732E-03
|
|
58 -0.2288972057E-01
|
|
59 -0.3345560300E-15
|
|
60 0.2803057812E-15
|
|
61 0.1940968291E-02
|
|
62 -0.1527203377E+00
|
|
63 0.6865904101E-02
|
|
64 0.2737507852E+00
|
|
65 -0.2591080365E+00
|
|
66 -0.1402145334E-14
|
|
67 -0.4693892521E-01
|
|
68 0.7382242070E-01
|
|
69 0.1101782122E-14
|
|
70 0.1154226012E-01
|
|
71 -0.1337712232E-01
|
|
72 0.1834859968E-02
|
|
73 0.2921098492E-03
|
|
74 -0.3028942361E-15
|
|
75 0.5600044563E-15
|
|
76 0.2030743261E-02
|
|
77 -0.1613764787E+00
|
|
78 0.7636157827E-02
|
|
79 0.3049728206E+00
|
|
80 0.2587584023E+00
|
|
81 0.4004880930E-15
|
|
82 -0.5579642561E-01
|
|
83 -0.7063292289E-01
|
|
84 -0.1060012391E-14
|
|
85 0.1004447306E-01
|
|
86 -0.1202493570E-01
|
|
87 0.1980460419E-02
|
|
88 0.1449974436E-02
|
|
89 0.9792311798E-15
|
|
90 -0.8605148316E-16
|
|
91 -0.2840424002E+00
|
|
92 0.7552765403E-01
|
|
93 -0.8816095006E-02
|
|
94 0.1755275769E-02
|
|
95 0.8218236605E-15
|
|
96 -0.3062586688E+00
|
|
97 0.8137733095E-01
|
|
98 -0.9150879279E-02
|
|
99 -0.2552417289E-02
|
|
100 -0.1141530993E-14
|
|
101 -0.1834430529E-01
|
|
102 0.4821261031E-02
|
|
103 -0.5236262124E-02
|
|
104 -0.5403226398E-03
|
|
105 -0.8796704635E-15
|
|
106 0.2840424002E+00
|
|
107 -0.7552765403E-01
|
|
108 -0.8816095002E-02
|
|
109 0.1755275775E-02
|
|
110 0.1275009654E-14
|
|
111 0.3062586688E+00
|
|
112 -0.8137733095E-01
|
|
113 -0.9150879283E-02
|
|
114 -0.2552417283E-02
|
|
115 -0.6472497634E-15
|
|
116 0.1834430529E-01
|
|
117 -0.4821261031E-02
|
|
118 -0.5236262131E-02
|
|
119 -0.5403226398E-03
|
|
120 0.1169647458E-14
|
|
Sym= 1
|
|
Ene= -0.661541421163998
|
|
Spin= Alpha
|
|
Occup= 1.97521414616186
|
|
1 0.2189722968E-02
|
|
2 -0.1771684223E+00
|
|
3 0.8806048965E-02
|
|
4 0.8629133046E-02
|
|
5 0.4422430976E+00
|
|
6 -0.6879197755E-15
|
|
7 -0.4050383930E-02
|
|
8 -0.9450803188E-01
|
|
9 0.1112017174E-14
|
|
10 -0.8777450891E-02
|
|
11 0.6549741605E-02
|
|
12 0.2227709388E-02
|
|
13 -0.1311287335E-02
|
|
14 0.3124620251E-15
|
|
15 0.2930981281E-15
|
|
16 0.1374328391E-02
|
|
17 -0.1038968420E+00
|
|
18 0.4248938926E-02
|
|
19 -0.2719280237E+00
|
|
20 0.4625584350E-02
|
|
21 -0.3657604155E-15
|
|
22 0.7377701027E-01
|
|
23 0.2835269527E-01
|
|
24 0.3790995503E-15
|
|
25 -0.1314518074E-01
|
|
26 0.1195846910E-01
|
|
27 0.1186749943E-02
|
|
28 -0.1321420151E-01
|
|
29 0.3269566412E-15
|
|
30 0.5186486740E-15
|
|
31 -0.1135411704E-02
|
|
32 0.8571505663E-01
|
|
33 -0.3336743262E-02
|
|
34 0.2391403433E+00
|
|
35 -0.2611588301E-01
|
|
36 -0.8546627677E-15
|
|
37 -0.6789020751E-01
|
|
38 0.3685274703E-01
|
|
39 0.1621674088E-14
|
|
40 0.1440438576E-01
|
|
41 -0.1344693916E-01
|
|
42 -0.9574082657E-03
|
|
43 -0.1315084966E-01
|
|
44 0.3755770949E-15
|
|
45 0.5179834731E-15
|
|
46 -0.2189722968E-02
|
|
47 0.1771684223E+00
|
|
48 -0.8806048965E-02
|
|
49 0.8629133127E-02
|
|
50 0.4422430976E+00
|
|
51 0.2561484582E-15
|
|
52 -0.4050383893E-02
|
|
53 -0.9450803188E-01
|
|
54 -0.1673867745E-15
|
|
55 0.8777450891E-02
|
|
56 -0.6549741605E-02
|
|
57 -0.2227709388E-02
|
|
58 0.1311287429E-02
|
|
59 0.4329428605E-15
|
|
60 -0.1133404893E-14
|
|
61 -0.1374328391E-02
|
|
62 0.1038968420E+00
|
|
63 -0.4248938926E-02
|
|
64 -0.2719280236E+00
|
|
65 0.4625584421E-02
|
|
66 -0.4182173888E-15
|
|
67 0.7377701029E-01
|
|
68 0.2835269530E-01
|
|
69 0.6827009691E-15
|
|
70 0.1314518067E-01
|
|
71 -0.1195846903E-01
|
|
72 -0.1186749943E-02
|
|
73 0.1321420147E-01
|
|
74 0.9242277643E-15
|
|
75 -0.8532432791E-15
|
|
76 0.1135411704E-02
|
|
77 -0.8571505663E-01
|
|
78 0.3336743262E-02
|
|
79 0.2391403432E+00
|
|
80 -0.2611588294E-01
|
|
81 0.5001946559E-15
|
|
82 -0.6789020753E-01
|
|
83 0.3685274706E-01
|
|
84 -0.7834272202E-15
|
|
85 -0.1440438569E-01
|
|
86 0.1344693909E-01
|
|
87 0.9574082657E-03
|
|
88 0.1315084961E-01
|
|
89 -0.7670953093E-16
|
|
90 0.5338563513E-15
|
|
91 0.1816317362E+00
|
|
92 -0.4822447378E-01
|
|
93 0.2480844438E-02
|
|
94 -0.6491262731E-02
|
|
95 -0.7850474281E-15
|
|
96 -0.1476735833E+00
|
|
97 0.3930686088E-01
|
|
98 -0.1442782264E-02
|
|
99 -0.6253551367E-02
|
|
100 0.1140757551E-14
|
|
101 -0.3464587682E+00
|
|
102 0.9209766805E-01
|
|
103 0.2919997572E-03
|
|
104 -0.1044255870E-01
|
|
105 0.1541246734E-15
|
|
106 -0.1816317362E+00
|
|
107 0.4822447378E-01
|
|
108 0.2480844458E-02
|
|
109 -0.6491262695E-02
|
|
110 -0.9442826651E-15
|
|
111 0.1476735833E+00
|
|
112 -0.3930686088E-01
|
|
113 -0.1442782285E-02
|
|
114 -0.6253551332E-02
|
|
115 0.2113719138E-15
|
|
116 0.3464587682E+00
|
|
117 -0.9209766805E-01
|
|
118 0.2919997161E-03
|
|
119 -0.1044255870E-01
|
|
120 -0.3797251288E-16
|
|
Sym= 1
|
|
Ene= -0.683849686091566
|
|
Spin= Alpha
|
|
Occup= 1.97161269884597
|
|
1 0.4288038259E-05
|
|
2 -0.1895071806E-03
|
|
3 -0.3122278678E-04
|
|
4 0.4138127507E+00
|
|
5 0.5463216975E-03
|
|
6 -0.1169429655E-15
|
|
7 -0.9697978049E-01
|
|
8 -0.1076295303E-03
|
|
9 0.2862423747E-15
|
|
10 -0.1040418163E-04
|
|
11 0.7336293657E-05
|
|
12 0.3067695198E-05
|
|
13 -0.8079471626E-02
|
|
14 0.2281945755E-15
|
|
15 0.4107729905E-15
|
|
16 0.3150009019E-04
|
|
17 -0.1208046234E-02
|
|
18 0.3571114857E-03
|
|
19 -0.2071667326E+00
|
|
20 -0.3575613627E+00
|
|
21 -0.7843039126E-15
|
|
22 0.4859140934E-01
|
|
23 0.8389184455E-01
|
|
24 0.8606663780E-15
|
|
25 -0.6008851193E-02
|
|
26 0.5988790271E-02
|
|
27 0.2006460600E-04
|
|
28 -0.4032225418E-02
|
|
29 0.3193139209E-15
|
|
30 -0.1554748377E-15
|
|
31 0.3152837364E-04
|
|
32 -0.9958561746E-03
|
|
33 0.3229245140E-03
|
|
34 -0.2065264349E+00
|
|
35 0.3575543079E+00
|
|
36 -0.6813832364E-15
|
|
37 0.4838921525E-01
|
|
38 -0.8380443011E-01
|
|
39 0.7531080381E-15
|
|
40 -0.5978171000E-02
|
|
41 0.5961418609E-02
|
|
42 0.1675568413E-04
|
|
43 0.3998133227E-02
|
|
44 -0.8707794585E-15
|
|
45 0.3449334339E-15
|
|
46 -0.4288038262E-05
|
|
47 0.1895071803E-03
|
|
48 0.3122278682E-04
|
|
49 0.4138127507E+00
|
|
50 0.5463216975E-03
|
|
51 -0.4076004024E-15
|
|
52 -0.9697978049E-01
|
|
53 -0.1076295303E-03
|
|
54 0.5248538966E-15
|
|
55 0.1040418160E-04
|
|
56 -0.7336293661E-05
|
|
57 -0.3067695204E-05
|
|
58 0.8079471627E-02
|
|
59 0.1920729239E-15
|
|
60 0.4665250409E-16
|
|
61 -0.3150009024E-04
|
|
62 0.1208046236E-02
|
|
63 -0.3571114864E-03
|
|
64 -0.2071667326E+00
|
|
65 -0.3575613627E+00
|
|
66 -0.6641670046E-15
|
|
67 0.4859140934E-01
|
|
68 0.8389184455E-01
|
|
69 0.7238831386E-15
|
|
70 0.6008851193E-02
|
|
71 -0.5988790271E-02
|
|
72 -0.2006460596E-04
|
|
73 0.4032225418E-02
|
|
74 0.2889500494E-15
|
|
75 -0.5254284823E-15
|
|
76 -0.3152837372E-04
|
|
77 0.9958561717E-03
|
|
78 -0.3229245127E-03
|
|
79 -0.2065264349E+00
|
|
80 0.3575543079E+00
|
|
81 -0.4931566977E-15
|
|
82 0.4838921525E-01
|
|
83 -0.8380443011E-01
|
|
84 0.5575307518E-15
|
|
85 0.5978171000E-02
|
|
86 -0.5961418610E-02
|
|
87 -0.1675568410E-04
|
|
88 -0.3998133227E-02
|
|
89 0.4324456319E-16
|
|
90 0.6788616713E-15
|
|
91 0.5126211785E-04
|
|
92 0.5222484300E-04
|
|
93 -0.2883106142E-02
|
|
94 -0.4951646103E-02
|
|
95 0.1387636344E-15
|
|
96 -0.3778938994E-03
|
|
97 0.1695192395E-03
|
|
98 -0.2884051097E-02
|
|
99 0.4938086737E-02
|
|
100 -0.3518713480E-15
|
|
101 -0.4301812699E-03
|
|
102 0.1166364737E-03
|
|
103 0.5736870249E-02
|
|
104 -0.1256466663E-04
|
|
105 -0.3752874525E-15
|
|
106 -0.5126212305E-04
|
|
107 -0.5222484232E-04
|
|
108 -0.2883106142E-02
|
|
109 -0.4951646103E-02
|
|
110 -0.1235683206E-15
|
|
111 0.3778939046E-03
|
|
112 -0.1695192402E-03
|
|
113 -0.2884051097E-02
|
|
114 0.4938086737E-02
|
|
115 -0.5106387794E-15
|
|
116 0.4301812700E-03
|
|
117 -0.1166364737E-03
|
|
118 0.5736870249E-02
|
|
119 -0.1256466664E-04
|
|
120 0.2110016720E-15
|
|
Sym= 1
|
|
Ene= -0.575936326766486
|
|
Spin= Alpha
|
|
Occup= 1.97160020523257
|
|
1 -0.3209611058E-03
|
|
2 -0.1182809665E+00
|
|
3 0.3990341247E-01
|
|
4 -0.2562665789E+00
|
|
5 0.2426651119E+00
|
|
6 -0.2104185979E-15
|
|
7 0.5359232119E-01
|
|
8 -0.5053031874E-01
|
|
9 -0.1550306189E-14
|
|
10 -0.2255985225E-01
|
|
11 0.2248184323E-01
|
|
12 0.7807491786E-04
|
|
13 0.1251446973E-01
|
|
14 -0.3147713826E-15
|
|
15 0.2821338375E-15
|
|
16 0.3277066230E-03
|
|
17 0.1283543313E+00
|
|
18 -0.4286739328E-01
|
|
19 0.1266446435E+00
|
|
20 -0.3033326452E+00
|
|
21 -0.3798967320E-15
|
|
22 -0.2608014432E-01
|
|
23 0.6306734608E-01
|
|
24 0.1482731805E-14
|
|
25 -0.1954264028E-01
|
|
26 0.1961176820E-01
|
|
27 -0.6912665403E-04
|
|
28 0.1967882305E-01
|
|
29 0.1236213162E-14
|
|
30 -0.4351553691E-15
|
|
31 -0.3356664077E-04
|
|
32 -0.1018835892E-01
|
|
33 0.3255468771E-02
|
|
34 -0.2472006483E+00
|
|
35 0.3834240480E+00
|
|
36 0.4859581708E-16
|
|
37 0.5151766130E-01
|
|
38 -0.8020149765E-01
|
|
39 -0.2094272346E-14
|
|
40 -0.1573052315E-01
|
|
41 0.1570873314E-01
|
|
42 0.2179105948E-04
|
|
43 0.1309170273E-01
|
|
44 -0.7978039384E-15
|
|
45 -0.9707147259E-15
|
|
46 -0.3209610999E-03
|
|
47 -0.1182809665E+00
|
|
48 0.3990341229E-01
|
|
49 0.2562665789E+00
|
|
50 -0.2426651119E+00
|
|
51 -0.1954249674E-14
|
|
52 -0.5359232119E-01
|
|
53 0.5053031866E-01
|
|
54 0.2392701614E-14
|
|
55 -0.2255985225E-01
|
|
56 0.2248184323E-01
|
|
57 0.7807492411E-04
|
|
58 0.1251446973E-01
|
|
59 -0.3310306329E-15
|
|
60 0.1280854975E-14
|
|
61 0.3277066171E-03
|
|
62 0.1283543313E+00
|
|
63 -0.4286739310E-01
|
|
64 -0.1266446435E+00
|
|
65 0.3033326453E+00
|
|
66 -0.1194222876E-14
|
|
67 0.2608014425E-01
|
|
68 -0.6306734604E-01
|
|
69 -0.6444215875E-15
|
|
70 -0.1954264028E-01
|
|
71 0.1961176820E-01
|
|
72 -0.6912666027E-04
|
|
73 0.1967882305E-01
|
|
74 -0.3537572225E-15
|
|
75 -0.2898151703E-15
|
|
76 -0.3356663484E-04
|
|
77 -0.1018835891E-01
|
|
78 0.3255468589E-02
|
|
79 0.2472006483E+00
|
|
80 -0.3834240480E+00
|
|
81 0.3144825851E-15
|
|
82 -0.5151766122E-01
|
|
83 0.8020149770E-01
|
|
84 0.7949802922E-15
|
|
85 -0.1573052315E-01
|
|
86 0.1570873314E-01
|
|
87 0.2179106573E-04
|
|
88 0.1309170274E-01
|
|
89 0.5576220554E-15
|
|
90 -0.4460573020E-17
|
|
91 -0.2564052127E+00
|
|
92 0.3317713656E-01
|
|
93 -0.4827091905E-02
|
|
94 -0.1651176882E-02
|
|
95 0.1254552419E-14
|
|
96 0.2181332522E-01
|
|
97 -0.3199670176E-02
|
|
98 -0.4107718405E-02
|
|
99 0.7770475966E-02
|
|
100 0.5824528200E-15
|
|
101 0.2377153792E+00
|
|
102 -0.3106711460E-01
|
|
103 0.4942025176E-02
|
|
104 0.3182889284E-02
|
|
105 -0.3317290386E-16
|
|
106 -0.2564052127E+00
|
|
107 0.3317713659E-01
|
|
108 0.4827091905E-02
|
|
109 0.1651176883E-02
|
|
110 0.1312525884E-14
|
|
111 0.2181332524E-01
|
|
112 -0.3199670205E-02
|
|
113 0.4107718405E-02
|
|
114 -0.7770475966E-02
|
|
115 -0.7621749889E-15
|
|
116 0.2377153791E+00
|
|
117 -0.3106711457E-01
|
|
118 -0.4942025176E-02
|
|
119 -0.3182889285E-02
|
|
120 0.9776721634E-15
|
|
Sym= 1
|
|
Ene= -0.566936966826464
|
|
Spin= Alpha
|
|
Occup= 1.97159752000098
|
|
1 -0.2161829085E-03
|
|
2 -0.7978623442E-01
|
|
3 0.2666896793E-01
|
|
4 0.3782380074E+00
|
|
5 0.1645643865E+00
|
|
6 -0.1151099353E-14
|
|
7 -0.7901704913E-01
|
|
8 -0.3406037567E-01
|
|
9 -0.1254017642E-14
|
|
10 -0.1531771306E-01
|
|
11 0.1526707136E-01
|
|
12 0.5068377311E-04
|
|
13 -0.1847303351E-01
|
|
14 0.1578663814E-15
|
|
15 0.5604251513E-15
|
|
16 -0.1694278428E-03
|
|
17 -0.6272808325E-01
|
|
18 0.2128843137E-01
|
|
19 -0.3161676617E+00
|
|
20 -0.2920590708E+00
|
|
21 -0.3514875280E-15
|
|
22 0.6606038678E-01
|
|
23 0.6100252456E-01
|
|
24 0.1687695302E-14
|
|
25 -0.9156464175E-02
|
|
26 0.9111925770E-02
|
|
27 0.4453853111E-04
|
|
28 -0.2191034018E-01
|
|
29 0.1572338657E-14
|
|
30 0.1553958960E-16
|
|
31 0.3670658844E-03
|
|
32 0.1424271012E+00
|
|
33 -0.4777180481E-01
|
|
34 0.2350188603E+00
|
|
35 0.1734881025E+00
|
|
36 0.2588714808E-15
|
|
37 -0.4870062485E-01
|
|
38 -0.3615107545E-01
|
|
39 -0.1223462090E-14
|
|
40 -0.1475482698E-01
|
|
41 0.1483270275E-01
|
|
42 -0.7787825616E-04
|
|
43 -0.2639674842E-01
|
|
44 -0.6655242236E-15
|
|
45 0.1128714108E-16
|
|
46 -0.2161829173E-03
|
|
47 -0.7978623443E-01
|
|
48 0.2666896820E-01
|
|
49 -0.3782380074E+00
|
|
50 -0.1645643865E+00
|
|
51 0.6226114348E-16
|
|
52 0.7901704913E-01
|
|
53 0.3406037579E-01
|
|
54 -0.4279726418E-15
|
|
55 -0.1531771305E-01
|
|
56 0.1526707136E-01
|
|
57 0.5068376389E-04
|
|
58 -0.1847303351E-01
|
|
59 -0.1936222715E-15
|
|
60 0.2182064133E-15
|
|
61 -0.1694278340E-03
|
|
62 -0.6272808324E-01
|
|
63 0.2128843110E-01
|
|
64 0.3161676617E+00
|
|
65 0.2920590708E+00
|
|
66 -0.1682439138E-15
|
|
67 -0.6606038667E-01
|
|
68 -0.6100252462E-01
|
|
69 0.7231850327E-15
|
|
70 -0.9156464177E-02
|
|
71 0.9111925762E-02
|
|
72 0.4453854032E-04
|
|
73 -0.2191034019E-01
|
|
74 -0.2217366112E-15
|
|
75 -0.3797649454E-15
|
|
76 0.3670658756E-03
|
|
77 0.1424271012E+00
|
|
78 -0.4777180454E-01
|
|
79 -0.2350188603E+00
|
|
80 -0.1734881025E+00
|
|
81 0.6713769858E-15
|
|
82 0.4870062474E-01
|
|
83 0.3615107538E-01
|
|
84 -0.4077324153E-15
|
|
85 -0.1475482698E-01
|
|
86 0.1483270276E-01
|
|
87 -0.7787826538E-04
|
|
88 -0.2639674843E-01
|
|
89 -0.1062249669E-14
|
|
90 -0.7837260756E-15
|
|
91 0.1249896407E+00
|
|
92 -0.1621287695E-01
|
|
93 -0.2521895607E-02
|
|
94 -0.7692888426E-02
|
|
95 0.7040216972E-15
|
|
96 -0.2846315669E+00
|
|
97 0.3685712571E-01
|
|
98 -0.3552560313E-02
|
|
99 -0.1321364299E-02
|
|
100 0.6534919181E-15
|
|
101 0.1613879574E+00
|
|
102 -0.2125988234E-01
|
|
103 -0.7292362735E-02
|
|
104 0.2161360496E-02
|
|
105 -0.1936855546E-15
|
|
106 0.1249896407E+00
|
|
107 -0.1621287700E-01
|
|
108 0.2521895608E-02
|
|
109 0.7692888425E-02
|
|
110 0.8800808780E-15
|
|
111 -0.2846315669E+00
|
|
112 0.3685712575E-01
|
|
113 0.3552560312E-02
|
|
114 0.1321364299E-02
|
|
115 0.9594957737E-15
|
|
116 0.1613879574E+00
|
|
117 -0.2125988238E-01
|
|
118 0.7292362735E-02
|
|
119 -0.2161360495E-02
|
|
120 0.5167817502E-15
|
|
Sym= 1
|
|
Ene= -0.558718455706559
|
|
Spin= Alpha
|
|
Occup= 1.96032802134325
|
|
1 -0.3612716519E-15
|
|
2 -0.5699849305E-15
|
|
3 -0.1687479957E-14
|
|
4 -0.2830561060E-15
|
|
5 0.7181236810E-16
|
|
6 0.3281059146E+00
|
|
7 -0.2372683913E-14
|
|
8 -0.2768615612E-15
|
|
9 -0.2814746827E-01
|
|
10 -0.1086137710E-15
|
|
11 -0.3947974409E-17
|
|
12 0.1125620309E-15
|
|
13 -0.9114617247E-15
|
|
14 -0.6907840754E-07
|
|
15 -0.1477604507E-01
|
|
16 -0.5377010056E-15
|
|
17 -0.1818102569E-15
|
|
18 -0.8307589667E-15
|
|
19 0.6641985391E-15
|
|
20 0.9133095701E-15
|
|
21 0.3280994646E+00
|
|
22 0.1496444345E-15
|
|
23 -0.1013214850E-14
|
|
24 -0.2814194696E-01
|
|
25 0.7556576526E-15
|
|
26 -0.1053115970E-14
|
|
27 0.2974577129E-15
|
|
28 0.2607134435E-15
|
|
29 0.1279682279E-01
|
|
30 -0.7388706890E-02
|
|
31 -0.3876530680E-15
|
|
32 -0.1333432559E-14
|
|
33 0.3325488928E-14
|
|
34 -0.1463350730E-15
|
|
35 0.1709454874E-14
|
|
36 0.3280941643E+00
|
|
37 -0.1762023461E-14
|
|
38 -0.1612564520E-14
|
|
39 -0.2813470258E-01
|
|
40 -0.9676022177E-15
|
|
41 0.1219391310E-14
|
|
42 -0.2517884864E-15
|
|
43 -0.3481427921E-15
|
|
44 0.1279492193E-01
|
|
45 0.7390939281E-02
|
|
46 -0.8392823825E-15
|
|
47 -0.1473445004E-14
|
|
48 0.3296922319E-14
|
|
49 0.1197026306E-14
|
|
50 0.1253351690E-14
|
|
51 0.3281059146E+00
|
|
52 0.1773553849E-14
|
|
53 0.3445068941E-15
|
|
54 -0.2814746827E-01
|
|
55 0.4587842956E-15
|
|
56 -0.2842071980E-15
|
|
57 -0.1745768212E-15
|
|
58 -0.1344169662E-15
|
|
59 0.6907840827E-07
|
|
60 0.1477604507E-01
|
|
61 -0.1001606681E-15
|
|
62 -0.1331524771E-14
|
|
63 0.2834804363E-14
|
|
64 0.4977086441E-15
|
|
65 0.1100758776E-14
|
|
66 0.3280994646E+00
|
|
67 0.9007302165E-15
|
|
68 0.4448103247E-14
|
|
69 -0.2814194696E-01
|
|
70 -0.1938788653E-15
|
|
71 0.2723712117E-15
|
|
72 -0.7849302336E-16
|
|
73 -0.3400465397E-15
|
|
74 -0.1279682279E-01
|
|
75 0.7388706890E-02
|
|
76 0.8650672623E-15
|
|
77 -0.1269256657E-14
|
|
78 -0.5333969745E-15
|
|
79 -0.5860653924E-15
|
|
80 -0.6302472067E-15
|
|
81 0.3280941643E+00
|
|
82 0.8398722131E-16
|
|
83 0.5942734462E-14
|
|
84 -0.2813470258E-01
|
|
85 -0.5436975780E-15
|
|
86 0.6662595989E-15
|
|
87 -0.1225617876E-15
|
|
88 -0.2613583703E-17
|
|
89 -0.1279492193E-01
|
|
90 -0.7390939281E-02
|
|
91 -0.2005531887E-14
|
|
92 0.1178754987E-14
|
|
93 0.2074299627E-15
|
|
94 0.4775890479E-15
|
|
95 0.7381186381E-02
|
|
96 0.2235868634E-15
|
|
97 -0.1632844198E-14
|
|
98 -0.5299435693E-16
|
|
99 0.1322201252E-15
|
|
100 0.7382179628E-02
|
|
101 0.7878548514E-15
|
|
102 0.9132347674E-15
|
|
103 -0.3083815524E-15
|
|
104 0.5968482425E-15
|
|
105 0.7380473770E-02
|
|
106 0.9934065822E-15
|
|
107 0.3557901186E-15
|
|
108 -0.5653371443E-15
|
|
109 -0.3271377412E-15
|
|
110 0.7381186381E-02
|
|
111 0.9653605622E-15
|
|
112 -0.2843277401E-14
|
|
113 0.2260424192E-15
|
|
114 -0.6211203436E-15
|
|
115 0.7382179628E-02
|
|
116 0.3403246030E-15
|
|
117 0.1730101429E-15
|
|
118 0.5483975164E-15
|
|
119 -0.8504790271E-16
|
|
120 0.7380473770E-02
|
|
Sym= 1
|
|
Ene= -0.387240724913470
|
|
Spin= Alpha
|
|
Occup= 1.92306996086522
|
|
1 -0.4353215155E-15
|
|
2 -0.5249345981E-15
|
|
3 0.2122078266E-14
|
|
4 0.1168888980E-14
|
|
5 -0.8048699039E-15
|
|
6 -0.5863438267E-01
|
|
7 -0.8963033555E-16
|
|
8 0.2900397466E-14
|
|
9 -0.2251126833E-02
|
|
10 -0.1118626540E-14
|
|
11 0.1336793990E-14
|
|
12 -0.2181677193E-15
|
|
13 0.4357277576E-15
|
|
14 -0.2858850122E-01
|
|
15 0.1303320215E-02
|
|
16 -0.6409804192E-15
|
|
17 -0.1228745022E-15
|
|
18 -0.1825181985E-14
|
|
19 0.5280493904E-16
|
|
20 0.1489184946E-14
|
|
21 0.3955719303E+00
|
|
22 0.1876110910E-14
|
|
23 -0.2187980884E-15
|
|
24 0.1454345531E-01
|
|
25 -0.3300437984E-15
|
|
26 -0.4141220854E-15
|
|
27 0.7441650963E-15
|
|
28 0.4061300039E-15
|
|
29 -0.1087481718E-02
|
|
30 -0.1927108269E-01
|
|
31 -0.1644899707E-15
|
|
32 -0.1628592632E-14
|
|
33 0.3590741742E-14
|
|
34 0.1404412865E-15
|
|
35 0.7439117769E-15
|
|
36 0.4542027806E+00
|
|
37 0.3557304810E-16
|
|
38 0.9119941295E-15
|
|
39 0.1680569692E-01
|
|
40 -0.3060928870E-15
|
|
41 0.1004622097E-15
|
|
42 0.2056299699E-15
|
|
43 0.4178657830E-15
|
|
44 0.2979533649E-02
|
|
45 0.1483055059E-01
|
|
46 0.1473322665E-14
|
|
47 -0.1909853466E-15
|
|
48 -0.5187962357E-14
|
|
49 -0.3430713802E-15
|
|
50 0.1809303858E-14
|
|
51 0.5863438267E-01
|
|
52 -0.2089846304E-14
|
|
53 -0.4718138518E-14
|
|
54 0.2251126833E-02
|
|
55 -0.1605759263E-15
|
|
56 -0.1946743456E-15
|
|
57 0.3552502022E-15
|
|
58 0.9267873319E-16
|
|
59 -0.2858850122E-01
|
|
60 0.1303320215E-02
|
|
61 -0.5332475887E-15
|
|
62 -0.3336316780E-14
|
|
63 0.9150168100E-14
|
|
64 -0.1468900239E-15
|
|
65 -0.3311135748E-15
|
|
66 -0.3955719303E+00
|
|
67 -0.5761553030E-14
|
|
68 0.2023091391E-14
|
|
69 -0.1454345531E-01
|
|
70 -0.1094031314E-14
|
|
71 0.1047680700E-14
|
|
72 0.4635079986E-16
|
|
73 0.1573010805E-15
|
|
74 -0.1087481718E-02
|
|
75 -0.1927108269E-01
|
|
76 -0.1015777254E-14
|
|
77 -0.4675800758E-15
|
|
78 -0.9926807290E-15
|
|
79 -0.1148240474E-14
|
|
80 0.1379668734E-14
|
|
81 -0.4542027806E+00
|
|
82 0.4540733265E-14
|
|
83 -0.2817815693E-15
|
|
84 -0.1680569692E-01
|
|
85 -0.4481139179E-15
|
|
86 0.3651471800E-15
|
|
87 0.8296607281E-16
|
|
88 0.5539148247E-16
|
|
89 0.2979533649E-02
|
|
90 0.1483055059E-01
|
|
91 0.5511985760E-15
|
|
92 0.1158713416E-14
|
|
93 0.2974421384E-15
|
|
94 -0.7818912569E-15
|
|
95 0.9741760140E-02
|
|
96 -0.5208453429E-15
|
|
97 0.1044536978E-14
|
|
98 -0.4834744263E-15
|
|
99 0.5173265588E-15
|
|
100 0.1116599919E-01
|
|
101 0.1688269924E-14
|
|
102 -0.2565434623E-14
|
|
103 0.1608833492E-15
|
|
104 0.9185923551E-15
|
|
105 0.1425501415E-02
|
|
106 0.1931163044E-14
|
|
107 0.6233065701E-15
|
|
108 -0.3424074110E-15
|
|
109 0.1387559800E-15
|
|
110 -0.9741760140E-02
|
|
111 -0.1235935790E-14
|
|
112 -0.1285746849E-14
|
|
113 0.3254381053E-15
|
|
114 0.5800740520E-15
|
|
115 -0.1116599919E-01
|
|
116 -0.3470940747E-14
|
|
117 0.1172748803E-14
|
|
118 -0.3166000886E-16
|
|
119 0.5788352901E-15
|
|
120 -0.1425501415E-02
|
|
Sym= 1
|
|
Ene= -0.389168248015427
|
|
Spin= Alpha
|
|
Occup= 1.92305568441823
|
|
1 -0.9068923412E-16
|
|
2 0.6095971445E-15
|
|
3 -0.2603306709E-14
|
|
4 0.6603361892E-15
|
|
5 -0.2167497747E-15
|
|
6 -0.4905658251E+00
|
|
7 -0.3574346959E-14
|
|
8 0.3450619839E-15
|
|
9 -0.1809395348E-01
|
|
10 -0.1222543372E-15
|
|
11 -0.1700247687E-15
|
|
12 0.2922791664E-15
|
|
13 -0.9294691837E-15
|
|
14 0.3399935357E-02
|
|
15 0.1079242543E-01
|
|
16 -0.5372536175E-15
|
|
17 0.2924086132E-15
|
|
18 0.2203116582E-15
|
|
19 0.7243100649E-15
|
|
20 -0.5895789549E-15
|
|
21 -0.2961073220E+00
|
|
22 -0.4090505860E-15
|
|
23 -0.2315473755E-14
|
|
24 -0.1104044444E-01
|
|
25 0.6441799738E-16
|
|
26 0.8875981618E-16
|
|
27 -0.1531781052E-15
|
|
28 0.2855352860E-15
|
|
29 -0.1718235636E-01
|
|
30 -0.1670806466E-01
|
|
31 -0.1849533242E-15
|
|
32 -0.2612950203E-15
|
|
33 -0.1248482224E-14
|
|
34 -0.7023441966E-15
|
|
35 -0.3328709310E-15
|
|
36 0.1945514340E+00
|
|
37 0.1672625440E-15
|
|
38 -0.1843815223E-14
|
|
39 0.7139480491E-02
|
|
40 -0.4521663471E-15
|
|
41 0.3275412036E-15
|
|
42 0.1246246650E-15
|
|
43 0.1749161702E-15
|
|
44 0.1692761288E-01
|
|
45 -0.2077939005E-01
|
|
46 -0.4704413262E-15
|
|
47 0.2076692276E-15
|
|
48 0.1527465101E-14
|
|
49 0.9714569251E-15
|
|
50 -0.4089016847E-16
|
|
51 0.4905658251E+00
|
|
52 0.9954470728E-15
|
|
53 -0.5129090756E-16
|
|
54 0.1809395348E-01
|
|
55 -0.1005821944E-15
|
|
56 0.3776836983E-15
|
|
57 -0.2771017309E-15
|
|
58 0.2690708964E-16
|
|
59 0.3399935357E-02
|
|
60 0.1079242543E-01
|
|
61 0.1054935310E-15
|
|
62 -0.2040345559E-15
|
|
63 0.1867289018E-14
|
|
64 -0.2156112887E-15
|
|
65 -0.3666474054E-15
|
|
66 0.2961073220E+00
|
|
67 0.1201758967E-14
|
|
68 0.5067770219E-14
|
|
69 0.1104044444E-01
|
|
70 0.5242990177E-15
|
|
71 -0.2223992262E-15
|
|
72 -0.3018997026E-15
|
|
73 -0.3177050232E-15
|
|
74 -0.1718235636E-01
|
|
75 -0.1670806466E-01
|
|
76 0.7660616600E-15
|
|
77 -0.5014145031E-15
|
|
78 -0.5553942998E-15
|
|
79 -0.2162948358E-16
|
|
80 -0.2852446316E-15
|
|
81 -0.1945514340E+00
|
|
82 -0.1304318870E-14
|
|
83 0.4256750252E-14
|
|
84 -0.7139480491E-02
|
|
85 -0.1677721792E-15
|
|
86 0.2528309009E-15
|
|
87 -0.8505810820E-16
|
|
88 0.1453336189E-15
|
|
89 0.1692761288E-01
|
|
90 -0.2077939005E-01
|
|
91 0.5194349612E-15
|
|
92 0.3568949834E-15
|
|
93 0.3954374744E-15
|
|
94 -0.8616878568E-16
|
|
95 -0.7270326634E-02
|
|
96 0.3214924322E-15
|
|
97 -0.1014408883E-14
|
|
98 -0.2526953533E-15
|
|
99 0.2636746319E-15
|
|
100 0.4800889371E-02
|
|
101 -0.1504403192E-14
|
|
102 0.1355654384E-14
|
|
103 0.2007479145E-15
|
|
104 -0.1614888027E-15
|
|
105 0.1206565617E-01
|
|
106 -0.1410915715E-14
|
|
107 0.2376564916E-14
|
|
108 -0.1904997572E-15
|
|
109 -0.7394312550E-15
|
|
110 0.7270326634E-02
|
|
111 0.6469371648E-15
|
|
112 -0.1025503560E-14
|
|
113 -0.1857519271E-15
|
|
114 -0.3740625039E-16
|
|
115 -0.4800889371E-02
|
|
116 0.6502525783E-15
|
|
117 -0.4059726493E-15
|
|
118 0.3044537994E-15
|
|
119 -0.6485441204E-15
|
|
120 -0.1206565617E-01
|
|
Sym= 1
|
|
Ene= 0.105970076591101
|
|
Spin= Alpha
|
|
Occup= 6.610248469840230E-002
|
|
1 0.6356805145E-15
|
|
2 0.1320502408E-14
|
|
3 -0.2055773206E-14
|
|
4 -0.1925263370E-14
|
|
5 0.1380086050E-14
|
|
6 0.1255971713E-01
|
|
7 0.7086705682E-14
|
|
8 0.9043557650E-15
|
|
9 -0.4512983738E-06
|
|
10 -0.7957267928E-16
|
|
11 0.1773922914E-16
|
|
12 0.6183345482E-16
|
|
13 0.9332073579E-15
|
|
14 -0.5966810905E-01
|
|
15 0.7731564460E-04
|
|
16 -0.4295521977E-15
|
|
17 -0.1935661692E-14
|
|
18 0.7655288881E-14
|
|
19 0.7734638611E-15
|
|
20 -0.3173012422E-15
|
|
21 0.5745024146E+00
|
|
22 0.4697284663E-15
|
|
23 0.1760037643E-14
|
|
24 0.1970455711E-02
|
|
25 -0.4779381753E-15
|
|
26 0.6626722849E-15
|
|
27 -0.1847329415E-15
|
|
28 0.1404625077E-15
|
|
29 0.1086311606E-01
|
|
30 0.2953227181E-01
|
|
31 0.2376156038E-15
|
|
32 0.1301811137E-14
|
|
33 -0.4643479616E-14
|
|
34 0.8716959067E-15
|
|
35 -0.8390239297E-16
|
|
36 -0.5871757867E+00
|
|
37 -0.3558856148E-14
|
|
38 0.5272276707E-15
|
|
39 -0.1859366988E-02
|
|
40 0.1762060973E-15
|
|
41 -0.1720900866E-15
|
|
42 -0.4116848416E-17
|
|
43 0.7038265582E-15
|
|
44 -0.9648844636E-02
|
|
45 0.2752665319E-01
|
|
46 0.2401881010E-15
|
|
47 0.1863532803E-14
|
|
48 -0.1171101550E-14
|
|
49 -0.4447728698E-15
|
|
50 -0.7475631262E-15
|
|
51 0.1255971713E-01
|
|
52 -0.1340507590E-14
|
|
53 0.4850236723E-14
|
|
54 -0.4512983745E-06
|
|
55 0.1020841978E-14
|
|
56 -0.8531716186E-15
|
|
57 -0.1676704944E-15
|
|
58 0.7448335488E-15
|
|
59 0.5966810905E-01
|
|
60 -0.7731564460E-04
|
|
61 -0.3498563759E-16
|
|
62 0.1862663069E-14
|
|
63 -0.8813079492E-14
|
|
64 0.1092026225E-14
|
|
65 0.4649547104E-15
|
|
66 0.5745024146E+00
|
|
67 -0.3649743027E-15
|
|
68 -0.9162000371E-14
|
|
69 0.1970455711E-02
|
|
70 0.1211339527E-14
|
|
71 -0.1065583605E-14
|
|
72 -0.1457551529E-15
|
|
73 -0.7657521943E-15
|
|
74 -0.1086311606E-01
|
|
75 -0.2953227181E-01
|
|
76 0.9863543681E-15
|
|
77 0.3538057700E-14
|
|
78 0.1567410191E-14
|
|
79 0.1236258308E-14
|
|
80 0.2784997571E-15
|
|
81 -0.5871757867E+00
|
|
82 -0.1030509491E-14
|
|
83 -0.8894078628E-14
|
|
84 -0.1859366988E-02
|
|
85 0.1283147724E-14
|
|
86 -0.8361627436E-15
|
|
87 -0.4469851792E-15
|
|
88 -0.2889192837E-15
|
|
89 0.9648844636E-02
|
|
90 -0.2752665319E-01
|
|
91 0.1688262373E-14
|
|
92 -0.2492273842E-14
|
|
93 0.5989556591E-15
|
|
94 -0.2440821572E-15
|
|
95 0.1287876919E-01
|
|
96 -0.8281350156E-15
|
|
97 0.1516877923E-15
|
|
98 0.4643395317E-15
|
|
99 -0.5766385165E-16
|
|
100 -0.1312496984E-01
|
|
101 0.9690034615E-15
|
|
102 0.7679383841E-15
|
|
103 -0.3355168661E-16
|
|
104 -0.4185381515E-15
|
|
105 0.2458474572E-03
|
|
106 -0.1912405286E-14
|
|
107 -0.9103146290E-15
|
|
108 0.1111957460E-14
|
|
109 -0.5533685168E-16
|
|
110 0.1287876919E-01
|
|
111 -0.1199482787E-14
|
|
112 0.3599277953E-14
|
|
113 0.1021636322E-15
|
|
114 0.8973277755E-15
|
|
115 -0.1312496984E-01
|
|
116 -0.3376674734E-15
|
|
117 -0.1135583443E-15
|
|
118 -0.6611801924E-15
|
|
119 0.2906754957E-17
|
|
120 0.2458474572E-03
|
|
Sym= 1
|
|
Ene= 0.105696441630418
|
|
Spin= Alpha
|
|
Occup= 6.608364092630969E-002
|
|
1 0.1315071765E-14
|
|
2 0.2819029272E-14
|
|
3 -0.4844027381E-14
|
|
4 -0.1208335436E-14
|
|
5 0.3738130492E-16
|
|
6 -0.6705971156E+00
|
|
7 -0.2742317874E-14
|
|
8 0.5089108509E-15
|
|
9 -0.2298754499E-02
|
|
10 -0.5304002224E-15
|
|
11 0.4378698660E-15
|
|
12 0.9252926443E-16
|
|
13 0.5307049768E-15
|
|
14 -0.1369277819E-02
|
|
15 -0.6201915626E-02
|
|
16 -0.2135824213E-15
|
|
17 0.1398335708E-15
|
|
18 0.1028780145E-14
|
|
19 0.6558077882E-15
|
|
20 -0.1107612357E-14
|
|
21 0.3463416934E+00
|
|
22 -0.2897493266E-14
|
|
23 -0.1628657082E-14
|
|
24 0.9968984721E-03
|
|
25 -0.1186578696E-14
|
|
26 0.1740353293E-14
|
|
27 -0.5537749439E-15
|
|
28 -0.6802243422E-15
|
|
29 -0.2824945054E-01
|
|
30 -0.4255429169E-01
|
|
31 -0.4791273354E-15
|
|
32 -0.1836057376E-14
|
|
33 0.3201462640E-15
|
|
34 -0.6968471167E-15
|
|
35 -0.2350015468E-14
|
|
36 0.3245486775E+00
|
|
37 0.1248373714E-14
|
|
38 -0.2141106915E-14
|
|
39 0.1041432862E-02
|
|
40 0.4528091331E-15
|
|
41 -0.3228622007E-15
|
|
42 -0.1299475179E-15
|
|
43 0.3710423321E-15
|
|
44 -0.2882745156E-01
|
|
45 0.4380547436E-01
|
|
46 -0.8835556866E-15
|
|
47 0.7244375101E-15
|
|
48 0.2020365079E-14
|
|
49 -0.1353565004E-15
|
|
50 -0.8752130335E-15
|
|
51 -0.6705971156E+00
|
|
52 0.4748704241E-14
|
|
53 0.4919755731E-14
|
|
54 -0.2298754499E-02
|
|
55 -0.7340913817E-15
|
|
56 0.5655056652E-15
|
|
57 0.1685845043E-15
|
|
58 -0.5952889963E-16
|
|
59 0.1369277819E-02
|
|
60 0.6201915626E-02
|
|
61 0.3263011530E-16
|
|
62 0.1545376864E-14
|
|
63 -0.6656228372E-14
|
|
64 -0.2121352253E-14
|
|
65 0.2786268565E-15
|
|
66 0.3463416934E+00
|
|
67 0.6063477198E-14
|
|
68 0.9657277497E-15
|
|
69 0.9968984721E-03
|
|
70 -0.1557498198E-15
|
|
71 0.3085325772E-15
|
|
72 -0.1527829123E-15
|
|
73 0.5622107070E-15
|
|
74 0.2824945054E-01
|
|
75 0.4255429169E-01
|
|
76 0.1048007480E-14
|
|
77 0.2462947514E-15
|
|
78 0.3322005075E-14
|
|
79 -0.1418593026E-14
|
|
80 0.4328720826E-15
|
|
81 0.3245486775E+00
|
|
82 -0.3118537699E-14
|
|
83 0.1637841475E-14
|
|
84 0.1041432862E-02
|
|
85 0.5949906633E-15
|
|
86 -0.4942815212E-15
|
|
87 -0.1007093249E-15
|
|
88 0.1562020019E-15
|
|
89 0.2882745156E-01
|
|
90 -0.4380547436E-01
|
|
91 -0.2942829420E-15
|
|
92 -0.5365337154E-15
|
|
93 0.5349630365E-15
|
|
94 0.8433398515E-16
|
|
95 0.7718639561E-02
|
|
96 -0.7240890850E-15
|
|
97 0.7727374515E-16
|
|
98 0.3392952816E-16
|
|
99 -0.7958725154E-16
|
|
100 0.7310018245E-02
|
|
101 -0.1499834796E-14
|
|
102 0.3694258349E-14
|
|
103 -0.2850585479E-15
|
|
104 -0.3985889506E-16
|
|
105 -0.1503531641E-01
|
|
106 -0.6530892802E-15
|
|
107 -0.2676401580E-15
|
|
108 -0.2064745017E-15
|
|
109 0.8892574324E-15
|
|
110 0.7718639561E-02
|
|
111 0.1495581921E-14
|
|
112 -0.3830739230E-15
|
|
113 -0.2306589377E-15
|
|
114 0.1036101311E-15
|
|
115 0.7310018245E-02
|
|
116 0.5043969849E-15
|
|
117 -0.1100911674E-14
|
|
118 0.5152281117E-16
|
|
119 -0.2439836518E-15
|
|
120 -0.1503531641E-01
|
|
Sym= 1
|
|
Ene= 0.364691635987956
|
|
Spin= Alpha
|
|
Occup= 2.659586722754450E-002
|
|
1 -0.2034778007E-16
|
|
2 -0.3500445472E-15
|
|
3 0.3823401278E-15
|
|
4 0.5617149437E-15
|
|
5 0.4847220355E-15
|
|
6 -0.5944409996E+00
|
|
7 -0.1288079852E-14
|
|
8 -0.3057917694E-14
|
|
9 0.5984945965E-01
|
|
10 -0.8923785925E-16
|
|
11 0.3247426203E-15
|
|
12 -0.2355056648E-15
|
|
13 0.1737050811E-15
|
|
14 -0.5157522577E-04
|
|
15 -0.2390760249E-01
|
|
16 -0.7473776383E-15
|
|
17 0.2874624382E-15
|
|
18 -0.2483114120E-14
|
|
19 -0.3649758909E-16
|
|
20 -0.1454661834E-14
|
|
21 0.5909421167E+00
|
|
22 -0.1059015962E-15
|
|
23 0.2522256864E-14
|
|
24 -0.5581251062E-01
|
|
25 -0.5121827639E-15
|
|
26 0.4448363545E-15
|
|
27 0.6734625311E-16
|
|
28 -0.4880790021E-15
|
|
29 -0.2085111332E-01
|
|
30 0.1203121920E-01
|
|
31 -0.3917652285E-15
|
|
32 -0.3927150724E-15
|
|
33 0.1780223887E-14
|
|
34 -0.1207940322E-14
|
|
35 -0.6769310492E-15
|
|
36 -0.5919195557E+00
|
|
37 -0.6090216067E-15
|
|
38 0.1107373965E-14
|
|
39 0.5693993347E-01
|
|
40 0.2956843850E-16
|
|
41 0.6593540737E-16
|
|
42 -0.9550395662E-16
|
|
43 -0.3213066478E-15
|
|
44 0.2089427010E-01
|
|
45 0.1178206194E-01
|
|
46 0.7505726462E-15
|
|
47 0.1340235777E-14
|
|
48 0.9703146276E-15
|
|
49 0.5595415784E-15
|
|
50 -0.3794034780E-15
|
|
51 0.5944409996E+00
|
|
52 -0.5262608352E-15
|
|
53 0.2979469920E-15
|
|
54 -0.5984945965E-01
|
|
55 -0.7042014172E-15
|
|
56 0.6923743745E-15
|
|
57 0.1182623114E-16
|
|
58 -0.2337657041E-15
|
|
59 -0.5157522577E-04
|
|
60 -0.2390760249E-01
|
|
61 0.2233350605E-15
|
|
62 0.2874333315E-15
|
|
63 0.1907527570E-14
|
|
64 -0.7373125829E-15
|
|
65 0.7905870814E-16
|
|
66 -0.5909421167E+00
|
|
67 0.1903708417E-14
|
|
68 0.2011646763E-14
|
|
69 0.5581251062E-01
|
|
70 -0.7090595612E-15
|
|
71 0.5578111616E-15
|
|
72 0.1512483436E-15
|
|
73 -0.3093415337E-15
|
|
74 -0.2085111332E-01
|
|
75 0.1203121920E-01
|
|
76 0.4365197521E-15
|
|
77 0.1146281956E-14
|
|
78 -0.3406246175E-14
|
|
79 -0.1989374409E-15
|
|
80 0.1590484751E-14
|
|
81 0.5919195557E+00
|
|
82 0.8485575981E-15
|
|
83 0.9608209554E-15
|
|
84 -0.5693993347E-01
|
|
85 0.1107348878E-15
|
|
86 -0.2113403931E-15
|
|
87 0.1006053898E-15
|
|
88 0.1321846120E-15
|
|
89 0.2089427010E-01
|
|
90 0.1178206194E-01
|
|
91 0.2002869199E-15
|
|
92 -0.7221392367E-15
|
|
93 0.2485259073E-15
|
|
94 -0.1393986608E-15
|
|
95 0.1872488802E-01
|
|
96 -0.1616362036E-14
|
|
97 0.6931477175E-15
|
|
98 0.1887334662E-16
|
|
99 0.4251913821E-16
|
|
100 -0.1869479087E-01
|
|
101 -0.2169638085E-14
|
|
102 0.1719440668E-14
|
|
103 0.1207498751E-16
|
|
104 -0.4989480867E-15
|
|
105 0.1881205977E-01
|
|
106 0.1520277939E-15
|
|
107 -0.7333819349E-15
|
|
108 0.1666779754E-15
|
|
109 0.4674699654E-15
|
|
110 -0.1872488802E-01
|
|
111 -0.1107573732E-14
|
|
112 0.9194353004E-16
|
|
113 0.9675695713E-16
|
|
114 0.8012337507E-16
|
|
115 0.1869479087E-01
|
|
116 0.5045824491E-15
|
|
117 0.9345775102E-15
|
|
118 0.1259660474E-15
|
|
119 -0.5302043869E-15
|
|
120 -0.1881205977E-01
|
|
Sym= 1
|
|
Ene= 0.535317155320669
|
|
Spin= Alpha
|
|
Occup= 1.602942100407650E-002
|
|
1 0.1879115569E-01
|
|
2 0.1913006267E+00
|
|
3 0.6916771442E-01
|
|
4 -0.4582712226E+00
|
|
5 -0.2518502765E+00
|
|
6 -0.3564688322E-15
|
|
7 0.9706961205E-01
|
|
8 0.3034478694E-01
|
|
9 0.3783416835E-15
|
|
10 -0.8928293631E-01
|
|
11 0.6928771725E-01
|
|
12 0.1999521897E-01
|
|
13 -0.3165083656E-01
|
|
14 0.8935536955E-16
|
|
15 0.3578727999E-15
|
|
16 -0.2742810308E-02
|
|
17 -0.2678885836E-01
|
|
18 -0.6404805753E-02
|
|
19 -0.4126275494E+00
|
|
20 -0.6726817724E+00
|
|
21 -0.1825864102E-15
|
|
22 0.8202208199E-01
|
|
23 0.1446053308E+00
|
|
24 0.5011155629E-15
|
|
25 0.3864740837E-01
|
|
26 -0.3571010494E-01
|
|
27 -0.2937238906E-02
|
|
28 0.3568389170E-01
|
|
29 0.2650234930E-15
|
|
30 -0.3880663708E-15
|
|
31 -0.2149135963E-01
|
|
32 -0.2177075267E+00
|
|
33 -0.7533926323E-01
|
|
34 -0.6825257732E-01
|
|
35 -0.4211105268E+00
|
|
36 -0.5577102988E-15
|
|
37 -0.1101209270E-01
|
|
38 0.7345557781E-01
|
|
39 0.3334943230E-15
|
|
40 -0.4978978230E-01
|
|
41 0.7281201946E-01
|
|
42 -0.2302217167E-01
|
|
43 -0.7586379268E-01
|
|
44 -0.2331020301E-15
|
|
45 -0.3868523568E-16
|
|
46 -0.1879115569E-01
|
|
47 -0.1913006267E+00
|
|
48 -0.6916771442E-01
|
|
49 -0.4582712226E+00
|
|
50 -0.2518502765E+00
|
|
51 -0.1800663947E-15
|
|
52 0.9706961208E-01
|
|
53 0.3034478694E-01
|
|
54 0.1117263587E-15
|
|
55 0.8928293631E-01
|
|
56 -0.6928771725E-01
|
|
57 -0.1999521897E-01
|
|
58 0.3165083654E-01
|
|
59 0.4180853287E-16
|
|
60 0.9476472971E-16
|
|
61 0.2742810308E-02
|
|
62 0.2678885836E-01
|
|
63 0.6404805753E-02
|
|
64 -0.4126275494E+00
|
|
65 -0.6726817724E+00
|
|
66 -0.4594404210E-15
|
|
67 0.8202208200E-01
|
|
68 0.1446053308E+00
|
|
69 0.4147068330E-15
|
|
70 -0.3864740836E-01
|
|
71 0.3571010493E-01
|
|
72 0.2937238906E-02
|
|
73 -0.3568389169E-01
|
|
74 0.2860269813E-15
|
|
75 -0.6642553565E-15
|
|
76 0.2149135963E-01
|
|
77 0.2177075267E+00
|
|
78 0.7533926323E-01
|
|
79 -0.6825257732E-01
|
|
80 -0.4211105268E+00
|
|
81 0.1227646362E-15
|
|
82 -0.1101209272E-01
|
|
83 0.7345557784E-01
|
|
84 0.8851621211E-16
|
|
85 0.4978978229E-01
|
|
86 -0.7281201945E-01
|
|
87 0.2302217167E-01
|
|
88 0.7586379268E-01
|
|
89 0.2972280497E-15
|
|
90 0.6440963429E-15
|
|
91 -0.1842889225E-01
|
|
92 0.6632355644E-02
|
|
93 -0.1569541875E-01
|
|
94 -0.2599808481E-01
|
|
95 0.1000700915E-15
|
|
96 -0.2472944449E+00
|
|
97 0.8287347920E-01
|
|
98 0.4447143159E-02
|
|
99 -0.1206051058E-01
|
|
100 0.3702661903E-15
|
|
101 -0.2308850610E+00
|
|
102 0.7760554668E-01
|
|
103 -0.1771910046E-01
|
|
104 -0.1500139442E-02
|
|
105 -0.3451729598E-15
|
|
106 0.1842889225E-01
|
|
107 -0.6632355644E-02
|
|
108 -0.1569541876E-01
|
|
109 -0.2599808482E-01
|
|
110 -0.1382011280E-15
|
|
111 0.2472944449E+00
|
|
112 -0.8287347920E-01
|
|
113 0.4447143163E-02
|
|
114 -0.1206051059E-01
|
|
115 -0.5377186389E-15
|
|
116 0.2308850610E+00
|
|
117 -0.7760554668E-01
|
|
118 -0.1771910045E-01
|
|
119 -0.1500139442E-02
|
|
120 0.2508980663E-15
|
|
Sym= 1
|
|
Ene= 0.513949096115682
|
|
Spin= Alpha
|
|
Occup= 1.602608076763400E-002
|
|
1 0.1425708246E-01
|
|
2 0.1433652979E+00
|
|
3 0.4758733544E-01
|
|
4 0.6466867022E+00
|
|
5 -0.1695090857E+00
|
|
6 -0.1268058950E-16
|
|
7 -0.1362107144E+00
|
|
8 0.1537299132E-01
|
|
9 0.9280775223E-15
|
|
10 -0.6271820056E-01
|
|
11 0.4769393736E-01
|
|
12 0.1502426272E-01
|
|
13 0.4521022178E-01
|
|
14 -0.1910726229E-15
|
|
15 0.1702341126E-15
|
|
16 0.2304163170E-01
|
|
17 0.2342499094E+00
|
|
18 0.8287573914E-01
|
|
19 0.2221852155E+00
|
|
20 -0.2134142282E+00
|
|
21 0.2903682908E-15
|
|
22 -0.1998699611E-01
|
|
23 0.3034899988E-01
|
|
24 -0.5690414261E-15
|
|
25 0.3926268911E-01
|
|
26 -0.6406413734E-01
|
|
27 0.2480149693E-01
|
|
28 -0.9406059957E-01
|
|
29 -0.8119428212E-15
|
|
30 -0.2602964518E-15
|
|
31 0.9526566644E-02
|
|
32 0.9736088535E-01
|
|
33 0.3667916050E-01
|
|
34 0.4763398489E+00
|
|
35 -0.5562436192E+00
|
|
36 -0.9138126202E-16
|
|
37 -0.9166793380E-01
|
|
38 0.1222278646E+00
|
|
39 0.5479297964E-15
|
|
40 -0.2208534398E-01
|
|
41 0.1214850219E-01
|
|
42 0.9936891515E-02
|
|
43 0.6604339057E-01
|
|
44 0.9930941118E-16
|
|
45 0.4265889499E-15
|
|
46 -0.1425708246E-01
|
|
47 -0.1433652979E+00
|
|
48 -0.4758733544E-01
|
|
49 0.6466867022E+00
|
|
50 -0.1695090857E+00
|
|
51 -0.3998867126E-15
|
|
52 -0.1362107144E+00
|
|
53 0.1537299132E-01
|
|
54 -0.1552775548E-15
|
|
55 0.6271820056E-01
|
|
56 -0.4769393736E-01
|
|
57 -0.1502426272E-01
|
|
58 -0.4521022179E-01
|
|
59 0.8484601906E-16
|
|
60 -0.1669599034E-15
|
|
61 -0.2304163170E-01
|
|
62 -0.2342499094E+00
|
|
63 -0.8287573914E-01
|
|
64 0.2221852155E+00
|
|
65 -0.2134142282E+00
|
|
66 -0.3149233115E-15
|
|
67 -0.1998699609E-01
|
|
68 0.3034899991E-01
|
|
69 0.8848661658E-15
|
|
70 -0.3926268910E-01
|
|
71 0.6406413733E-01
|
|
72 -0.2480149693E-01
|
|
73 0.9406059957E-01
|
|
74 -0.4734122723E-17
|
|
75 -0.5794269246E-15
|
|
76 -0.9526566644E-02
|
|
77 -0.9736088535E-01
|
|
78 -0.3667916050E-01
|
|
79 0.4763398489E+00
|
|
80 -0.5562436192E+00
|
|
81 -0.3365481665E-15
|
|
82 -0.9166793382E-01
|
|
83 0.1222278646E+00
|
|
84 -0.3537546464E-15
|
|
85 0.2208534397E-01
|
|
86 -0.1214850219E-01
|
|
87 -0.9936891515E-02
|
|
88 -0.6604339056E-01
|
|
89 -0.2022469962E-15
|
|
90 0.6904496296E-15
|
|
91 0.2760706014E+00
|
|
92 -0.9254645864E-01
|
|
93 0.4530684532E-03
|
|
94 -0.3598021273E-02
|
|
95 -0.9506139984E-16
|
|
96 0.1218218767E+00
|
|
97 -0.4053645569E-01
|
|
98 0.1429821373E-01
|
|
99 -0.2386990830E-01
|
|
100 0.5881219667E-16
|
|
101 -0.1532827365E+00
|
|
102 0.5163145296E-01
|
|
103 0.2482147590E-01
|
|
104 -0.1550839763E-02
|
|
105 0.3261559575E-15
|
|
106 -0.2760706014E+00
|
|
107 0.9254645864E-01
|
|
108 0.4530684496E-03
|
|
109 -0.3598021279E-02
|
|
110 -0.1126675180E-15
|
|
111 -0.1218218767E+00
|
|
112 0.4053645569E-01
|
|
113 0.1429821374E-01
|
|
114 -0.2386990831E-01
|
|
115 0.3770621973E-15
|
|
116 0.1532827365E+00
|
|
117 -0.5163145296E-01
|
|
118 0.2482147591E-01
|
|
119 -0.1550839763E-02
|
|
120 -0.1558836079E-15
|
|
Sym= 1
|
|
Ene= 0.563205082288749
|
|
Spin= Alpha
|
|
Occup= 1.555969132041270E-002
|
|
1 -0.1083193983E+00
|
|
2 -0.9445161229E+00
|
|
3 0.1003829702E+00
|
|
4 0.2469692600E-01
|
|
5 0.4621189696E+00
|
|
6 0.2898532510E-16
|
|
7 -0.4999693202E-02
|
|
8 -0.6409900746E-01
|
|
9 0.1489079938E-15
|
|
10 0.5455064889E-01
|
|
11 -0.2162375014E-01
|
|
12 -0.3292675929E-01
|
|
13 0.3245957773E-02
|
|
14 0.2926236671E-15
|
|
15 -0.8694062309E-16
|
|
16 0.5951896603E-01
|
|
17 0.5183548638E+00
|
|
18 -0.5413109173E-01
|
|
19 0.4238693062E+00
|
|
20 0.2489860701E+00
|
|
21 -0.3449082971E-15
|
|
22 -0.7486346950E-01
|
|
23 -0.6738919969E-01
|
|
24 0.1006344678E-16
|
|
25 -0.4958363428E-01
|
|
26 0.3076443724E-01
|
|
27 0.1881915859E-01
|
|
28 -0.5156645378E-01
|
|
29 0.4773219742E-15
|
|
30 0.4526642304E-15
|
|
31 0.5108000135E-01
|
|
32 0.4420682555E+00
|
|
33 -0.5348166578E-01
|
|
34 0.4052364141E+00
|
|
35 -0.2868232600E+00
|
|
36 -0.6923304663E-15
|
|
37 -0.7477455522E-01
|
|
38 0.7214770710E-01
|
|
39 0.1237036662E-14
|
|
40 -0.5166674060E-01
|
|
41 0.3584313180E-01
|
|
42 0.1582359414E-01
|
|
43 0.5081273266E-01
|
|
44 -0.1630900131E-15
|
|
45 0.3275360061E-15
|
|
46 -0.1083193983E+00
|
|
47 -0.9445161229E+00
|
|
48 0.1003829702E+00
|
|
49 -0.2469692600E-01
|
|
50 -0.4621189696E+00
|
|
51 0.1914481433E-15
|
|
52 0.4999693202E-02
|
|
53 0.6409900746E-01
|
|
54 -0.3874717168E-15
|
|
55 0.5455064889E-01
|
|
56 -0.2162375014E-01
|
|
57 -0.3292675929E-01
|
|
58 0.3245957773E-02
|
|
59 0.3837868353E-15
|
|
60 -0.2737415759E-15
|
|
61 0.5951896603E-01
|
|
62 0.5183548638E+00
|
|
63 -0.5413109172E-01
|
|
64 -0.4238693062E+00
|
|
65 -0.2489860701E+00
|
|
66 -0.4888122079E-16
|
|
67 0.7486346950E-01
|
|
68 0.6738919969E-01
|
|
69 0.4981439499E-15
|
|
70 -0.4958363428E-01
|
|
71 0.3076443724E-01
|
|
72 0.1881915859E-01
|
|
73 -0.5156645378E-01
|
|
74 0.5109136814E-15
|
|
75 0.2418248811E-15
|
|
76 0.5108000135E-01
|
|
77 0.4420682555E+00
|
|
78 -0.5348166579E-01
|
|
79 -0.4052364141E+00
|
|
80 0.2868232600E+00
|
|
81 -0.7512686881E-16
|
|
82 0.7477455522E-01
|
|
83 -0.7214770709E-01
|
|
84 -0.1345561569E-15
|
|
85 -0.5166674060E-01
|
|
86 0.3584313180E-01
|
|
87 0.1582359414E-01
|
|
88 0.5081273266E-01
|
|
89 -0.2295283715E-15
|
|
90 -0.3178605982E-15
|
|
91 -0.9089706718E-01
|
|
92 0.5834779290E-01
|
|
93 0.2557106939E-02
|
|
94 0.1787288678E-01
|
|
95 -0.7120597302E-15
|
|
96 -0.7450473789E-01
|
|
97 0.4754442855E-01
|
|
98 0.3440879355E-02
|
|
99 -0.1840260822E-01
|
|
100 -0.3595812583E-15
|
|
101 0.1443505714E+00
|
|
102 -0.9807168725E-01
|
|
103 -0.9448991101E-03
|
|
104 0.1303907042E-01
|
|
105 0.8773048211E-16
|
|
106 -0.9089706718E-01
|
|
107 0.5834779290E-01
|
|
108 -0.2557106939E-02
|
|
109 -0.1787288678E-01
|
|
110 -0.2082628349E-15
|
|
111 -0.7450473789E-01
|
|
112 0.4754442855E-01
|
|
113 -0.3440879355E-02
|
|
114 0.1840260822E-01
|
|
115 0.3433801692E-15
|
|
116 0.1443505714E+00
|
|
117 -0.9807168725E-01
|
|
118 0.9448991101E-03
|
|
119 -0.1303907041E-01
|
|
120 -0.2462766388E-15
|
|
Sym= 1
|
|
Ene= 0.561580243459964
|
|
Spin= Alpha
|
|
Occup= 1.555841689091720E-002
|
|
1 0.4820618700E-02
|
|
2 0.4385329835E-01
|
|
3 0.1883590424E-03
|
|
4 0.5091468657E+00
|
|
5 -0.2021125203E-01
|
|
6 0.1822708520E-15
|
|
7 -0.1145671190E+00
|
|
8 0.1211326164E-02
|
|
9 -0.3280032054E-15
|
|
10 -0.2188118533E-02
|
|
11 0.4478999830E-03
|
|
12 0.1740208909E-02
|
|
13 0.7799339552E-01
|
|
14 0.6506922791E-16
|
|
15 0.7561617050E-15
|
|
16 0.9213359156E-01
|
|
17 0.8012436429E+00
|
|
18 -0.8943120118E-01
|
|
19 0.1975619916E+00
|
|
20 -0.4293600872E+00
|
|
21 -0.4032711582E-15
|
|
22 -0.1638208115E-01
|
|
23 0.7776959345E-01
|
|
24 0.3730814124E-15
|
|
25 0.3287080173E-01
|
|
26 -0.6101299632E-01
|
|
27 0.2814214355E-01
|
|
28 -0.1049075305E-01
|
|
29 0.2508068182E-15
|
|
30 -0.5861336799E-17
|
|
31 -0.9702787210E-01
|
|
32 -0.8452847202E+00
|
|
33 0.8959308422E-01
|
|
34 -0.2365510307E+00
|
|
35 -0.4033709320E+00
|
|
36 -0.8895166319E-15
|
|
37 0.2162035973E-01
|
|
38 0.7173919190E-01
|
|
39 0.1092298776E-14
|
|
40 -0.2854615437E-01
|
|
41 0.5841069447E-01
|
|
42 -0.2986463594E-01
|
|
43 -0.1465506241E-01
|
|
44 -0.4997209831E-15
|
|
45 -0.1483190076E-16
|
|
46 0.4820618702E-02
|
|
47 0.4385329836E-01
|
|
48 0.1883589572E-03
|
|
49 -0.5091468657E+00
|
|
50 0.2021125202E-01
|
|
51 0.2568530351E-16
|
|
52 0.1145671190E+00
|
|
53 -0.1211326200E-02
|
|
54 -0.7908278091E-15
|
|
55 -0.2188118536E-02
|
|
56 0.4478999783E-03
|
|
57 0.1740208917E-02
|
|
58 0.7799339552E-01
|
|
59 0.1040019796E-15
|
|
60 0.2463859987E-16
|
|
61 0.9213359156E-01
|
|
62 0.8012436429E+00
|
|
63 -0.8943120110E-01
|
|
64 -0.1975619916E+00
|
|
65 0.4293600872E+00
|
|
66 0.2926571336E-15
|
|
67 0.1638208112E-01
|
|
68 -0.7776959343E-01
|
|
69 0.1154802803E-14
|
|
70 0.3287080174E-01
|
|
71 -0.6101299631E-01
|
|
72 0.2814214354E-01
|
|
73 -0.1049075305E-01
|
|
74 0.2653526604E-15
|
|
75 -0.1995807936E-15
|
|
76 -0.9702787210E-01
|
|
77 -0.8452847202E+00
|
|
78 0.8959308414E-01
|
|
79 0.2365510307E+00
|
|
80 0.4033709320E+00
|
|
81 0.4402871371E-15
|
|
82 -0.2162035970E-01
|
|
83 -0.7173919189E-01
|
|
84 -0.9367145142E-15
|
|
85 -0.2854615437E-01
|
|
86 0.5841069447E-01
|
|
87 -0.2986463593E-01
|
|
88 -0.1465506241E-01
|
|
89 -0.7163762460E-15
|
|
90 0.9268678236E-16
|
|
91 -0.1273426338E+00
|
|
92 0.8450135951E-01
|
|
93 -0.1498274871E-01
|
|
94 -0.3706591541E-02
|
|
95 0.1184789662E-15
|
|
96 0.1360880938E+00
|
|
97 -0.9047771881E-01
|
|
98 0.1442560339E-01
|
|
99 -0.2171782841E-02
|
|
100 -0.4411979270E-15
|
|
101 -0.9660036466E-02
|
|
102 0.6501366870E-02
|
|
103 -0.1990348805E-01
|
|
104 -0.3059337407E-03
|
|
105 -0.9500094572E-16
|
|
106 -0.1273426338E+00
|
|
107 0.8450135952E-01
|
|
108 0.1498274871E-01
|
|
109 0.3706591540E-02
|
|
110 -0.1908386207E-15
|
|
111 0.1360880938E+00
|
|
112 -0.9047771882E-01
|
|
113 -0.1442560339E-01
|
|
114 0.2171782840E-02
|
|
115 0.4537993609E-15
|
|
116 -0.9660036467E-02
|
|
117 0.6501366879E-02
|
|
118 0.1990348805E-01
|
|
119 0.3059337427E-03
|
|
120 -0.4681758314E-15
|
|
Sym= 1
|
|
Ene= 0.398058718535836
|
|
Spin= Alpha
|
|
Occup= 1.375557313506320E-002
|
|
1 -0.5195351968E-01
|
|
2 -0.3833219511E+00
|
|
3 0.1634346403E+00
|
|
4 -0.6327412266E-03
|
|
5 -0.2673141033E+00
|
|
6 -0.2834285520E-15
|
|
7 0.4756810911E-03
|
|
8 0.8759880219E-01
|
|
9 0.1699997289E-15
|
|
10 -0.8289822549E-01
|
|
11 0.1187769580E+00
|
|
12 -0.3587844247E-01
|
|
13 -0.8131210573E-06
|
|
14 -0.3743816166E-15
|
|
15 0.2327105935E-15
|
|
16 -0.4915302139E-01
|
|
17 -0.3602188568E+00
|
|
18 0.1615076353E+00
|
|
19 0.2380571036E+00
|
|
20 -0.1322558115E+00
|
|
21 0.2383228027E-15
|
|
22 -0.7214186069E-01
|
|
23 0.4121843250E-01
|
|
24 -0.2057900745E-15
|
|
25 0.6798228154E-01
|
|
26 -0.3258052498E-01
|
|
27 -0.3540181710E-01
|
|
28 -0.1017794784E+00
|
|
29 -0.8492732278E-15
|
|
30 0.1785400336E-15
|
|
31 -0.4948815552E-01
|
|
32 -0.3628570303E+00
|
|
33 0.1618314041E+00
|
|
34 0.2400176435E+00
|
|
35 0.1300833366E+00
|
|
36 -0.6710470758E-15
|
|
37 -0.7384706157E-01
|
|
38 -0.4069936258E-01
|
|
39 0.1384869293E-14
|
|
40 0.6789805318E-01
|
|
41 -0.3245524024E-01
|
|
42 -0.3544278763E-01
|
|
43 0.1017053052E+00
|
|
44 0.7971342302E-15
|
|
45 -0.3461200740E-15
|
|
46 -0.5195351968E-01
|
|
47 -0.3833219511E+00
|
|
48 0.1634346403E+00
|
|
49 0.6327412266E-03
|
|
50 0.2673141033E+00
|
|
51 -0.3084498710E-15
|
|
52 -0.4756810911E-03
|
|
53 -0.8759880219E-01
|
|
54 -0.8776432132E-15
|
|
55 -0.8289822549E-01
|
|
56 0.1187769580E+00
|
|
57 -0.3587844247E-01
|
|
58 -0.8131210600E-06
|
|
59 0.4271803902E-15
|
|
60 -0.4438420175E-15
|
|
61 -0.4915302139E-01
|
|
62 -0.3602188568E+00
|
|
63 0.1615076353E+00
|
|
64 -0.2380571036E+00
|
|
65 0.1322558115E+00
|
|
66 -0.2707849057E-15
|
|
67 0.7214186069E-01
|
|
68 -0.4121843250E-01
|
|
69 0.1233366103E-14
|
|
70 0.6798228154E-01
|
|
71 -0.3258052498E-01
|
|
72 -0.3540181710E-01
|
|
73 -0.1017794784E+00
|
|
74 0.4946779775E-15
|
|
75 0.3970440515E-15
|
|
76 -0.4948815552E-01
|
|
77 -0.3628570303E+00
|
|
78 0.1618314041E+00
|
|
79 -0.2400176435E+00
|
|
80 -0.1300833366E+00
|
|
81 -0.6133280717E-15
|
|
82 0.7384706157E-01
|
|
83 0.4069936258E-01
|
|
84 0.7606079704E-15
|
|
85 0.6789805318E-01
|
|
86 -0.3245524024E-01
|
|
87 -0.3544278763E-01
|
|
88 0.1017053052E+00
|
|
89 -0.8217016691E-16
|
|
90 0.2912854185E-15
|
|
91 0.5396719052E+00
|
|
92 -0.2209168192E+00
|
|
93 0.1019978936E-02
|
|
94 -0.4260207006E-03
|
|
95 -0.2144899600E-15
|
|
96 0.5411179460E+00
|
|
97 -0.2217037936E+00
|
|
98 0.1085433766E-02
|
|
99 0.2338655000E-03
|
|
100 0.7233599979E-15
|
|
101 0.5467306540E+00
|
|
102 -0.2266652558E+00
|
|
103 0.2062571329E-04
|
|
104 0.1137786317E-02
|
|
105 0.1251865395E-14
|
|
106 0.5396719052E+00
|
|
107 -0.2209168192E+00
|
|
108 -0.1019978936E-02
|
|
109 0.4260207006E-03
|
|
110 0.1758963598E-15
|
|
111 0.5411179460E+00
|
|
112 -0.2217037936E+00
|
|
113 -0.1085433766E-02
|
|
114 -0.2338655000E-03
|
|
115 0.5590073360E-15
|
|
116 0.5467306540E+00
|
|
117 -0.2266652558E+00
|
|
118 -0.2062571329E-04
|
|
119 -0.1137786317E-02
|
|
120 -0.1573864559E-15
|
|
Sym= 1
|
|
Ene= 0.684741018699866
|
|
Spin= Alpha
|
|
Occup= 1.341097525799680E-002
|
|
1 0.1196047660E+00
|
|
2 0.9650845498E+00
|
|
3 0.1166861112E+00
|
|
4 -0.1221201919E-02
|
|
5 -0.2291531007E+00
|
|
6 -0.6240136082E-15
|
|
7 0.5089982831E-03
|
|
8 -0.1823542199E+00
|
|
9 0.6838967976E-15
|
|
10 0.5237697350E-02
|
|
11 -0.1485369695E-01
|
|
12 0.9615939870E-02
|
|
13 -0.3402808413E-06
|
|
14 -0.1545429436E-16
|
|
15 -0.3803560225E-15
|
|
16 -0.1198220351E+00
|
|
17 -0.9670713688E+00
|
|
18 -0.1136280828E+00
|
|
19 -0.1974893900E+00
|
|
20 0.1154879080E+00
|
|
21 -0.2650448537E-15
|
|
22 -0.1596149155E+00
|
|
23 0.8911513366E-01
|
|
24 0.3963578177E-15
|
|
25 0.9869060670E-02
|
|
26 0.2035256802E-03
|
|
27 -0.1007265098E-01
|
|
28 -0.9503384786E-02
|
|
29 -0.4358960772E-15
|
|
30 -0.2041642062E-15
|
|
31 0.1198611501E+00
|
|
32 0.9672078432E+00
|
|
33 0.1135141163E+00
|
|
34 0.1950714976E+00
|
|
35 0.1156556352E+00
|
|
36 0.3428229217E-15
|
|
37 0.1607807600E+00
|
|
38 0.8898830576E-01
|
|
39 0.9436648848E-16
|
|
40 -0.9903056505E-02
|
|
41 -0.2140440474E-03
|
|
42 0.1011720414E-01
|
|
43 -0.1002573595E-01
|
|
44 -0.1900454617E-15
|
|
45 0.8066489214E-15
|
|
46 -0.1196047660E+00
|
|
47 -0.9650845498E+00
|
|
48 -0.1166861112E+00
|
|
49 -0.1221201909E-02
|
|
50 -0.2291531007E+00
|
|
51 0.6299324316E-15
|
|
52 0.5089983222E-03
|
|
53 -0.1823542199E+00
|
|
54 -0.5931684707E-15
|
|
55 -0.5237697350E-02
|
|
56 0.1485369695E-01
|
|
57 -0.9615939870E-02
|
|
58 0.3402832519E-06
|
|
59 0.1476235592E-15
|
|
60 -0.4154033056E-15
|
|
61 0.1198220351E+00
|
|
62 0.9670713688E+00
|
|
63 0.1136280828E+00
|
|
64 -0.1974893900E+00
|
|
65 0.1154879081E+00
|
|
66 -0.1026380202E-14
|
|
67 -0.1596149155E+00
|
|
68 0.8911513375E-01
|
|
69 0.9645309653E-15
|
|
70 -0.9869060672E-02
|
|
71 -0.2035256779E-03
|
|
72 0.1007265098E-01
|
|
73 0.9503384784E-02
|
|
74 0.9579804833E-16
|
|
75 -0.3326448482E-15
|
|
76 -0.1198611501E+00
|
|
77 -0.9672078432E+00
|
|
78 -0.1135141163E+00
|
|
79 0.1950714976E+00
|
|
80 0.1156556352E+00
|
|
81 -0.1189523034E-15
|
|
82 0.1607807599E+00
|
|
83 0.8898830585E-01
|
|
84 -0.2375341614E-15
|
|
85 0.9903056507E-02
|
|
86 0.2140440451E-03
|
|
87 -0.1011720414E-01
|
|
88 0.1002573595E-01
|
|
89 -0.8557570026E-16
|
|
90 0.6914893324E-15
|
|
91 0.3735673897E+00
|
|
92 -0.2101788769E+00
|
|
93 0.1290102661E-01
|
|
94 -0.7384205463E-02
|
|
95 0.1753935484E-15
|
|
96 -0.3753478569E+00
|
|
97 0.2108638778E+00
|
|
98 -0.1287207290E-01
|
|
99 -0.7369837769E-02
|
|
100 0.5155922975E-15
|
|
101 0.3733652934E+00
|
|
102 -0.2112734280E+00
|
|
103 0.3620721662E-05
|
|
104 0.1486851386E-01
|
|
105 0.5922108378E-17
|
|
106 -0.3735673897E+00
|
|
107 0.2101788769E+00
|
|
108 0.1290102660E-01
|
|
109 -0.7384205468E-02
|
|
110 0.3331013841E-16
|
|
111 0.3753478569E+00
|
|
112 -0.2108638778E+00
|
|
113 -0.1287207290E-01
|
|
114 -0.7369837773E-02
|
|
115 0.3649330163E-15
|
|
116 -0.3733652934E+00
|
|
117 0.2112734280E+00
|
|
118 0.3620727077E-05
|
|
119 0.1486851386E-01
|
|
120 0.1192516413E-15
|
|
Sym= 1
|
|
Ene= 0.616413961765645
|
|
Spin= Alpha
|
|
Occup= 1.149690389562870E-002
|
|
1 0.7486940729E-01
|
|
2 0.5859142006E+00
|
|
3 -0.7874745391E-01
|
|
4 0.4927803479E-01
|
|
5 0.6064324765E+00
|
|
6 0.5274391279E-15
|
|
7 -0.6456210912E-02
|
|
8 -0.3860146168E+00
|
|
9 -0.7408391561E-15
|
|
10 -0.1055616162E-01
|
|
11 -0.5237178726E-01
|
|
12 0.6292794990E-01
|
|
13 -0.3188561326E-02
|
|
14 0.1866538709E-16
|
|
15 -0.2060535795E-15
|
|
16 0.4625507086E-01
|
|
17 0.3624288345E+00
|
|
18 -0.4746008887E-01
|
|
19 -0.4806676148E+00
|
|
20 -0.8817007728E-01
|
|
21 0.1008402702E-15
|
|
22 0.2384972449E+00
|
|
23 -0.4807745889E-01
|
|
24 0.1100520529E-15
|
|
25 -0.3748721593E-01
|
|
26 -0.1742226128E-02
|
|
27 0.3922972139E-01
|
|
28 0.7354278588E-02
|
|
29 0.2963816994E-15
|
|
30 -0.4884628542E-15
|
|
31 -0.2761708105E-01
|
|
32 -0.2164093077E+00
|
|
33 0.3626164515E-01
|
|
34 0.3662645830E+00
|
|
35 -0.2112086939E+00
|
|
36 0.2372406223E-15
|
|
37 -0.1584399957E+00
|
|
38 0.5699718491E-02
|
|
39 -0.5907600043E-15
|
|
40 0.2882756863E-01
|
|
41 -0.4555312579E-02
|
|
42 -0.2427197772E-01
|
|
43 -0.1471996706E-02
|
|
44 0.5065090867E-15
|
|
45 -0.2449132941E-15
|
|
46 -0.7486940729E-01
|
|
47 -0.5859142006E+00
|
|
48 0.7874745391E-01
|
|
49 0.4927803476E-01
|
|
50 0.6064324765E+00
|
|
51 -0.4530816253E-15
|
|
52 -0.6456210947E-02
|
|
53 -0.3860146168E+00
|
|
54 0.4978088145E-15
|
|
55 0.1055616162E-01
|
|
56 0.5237178726E-01
|
|
57 -0.6292794990E-01
|
|
58 0.3188561300E-02
|
|
59 -0.1484143945E-15
|
|
60 0.7610424068E-15
|
|
61 -0.4625507086E-01
|
|
62 -0.3624288345E+00
|
|
63 0.4746008887E-01
|
|
64 -0.4806676148E+00
|
|
65 -0.8817007731E-01
|
|
66 0.4382833848E-15
|
|
67 0.2384972448E+00
|
|
68 -0.4807745892E-01
|
|
69 -0.8949576503E-15
|
|
70 0.3748721595E-01
|
|
71 0.1742226108E-02
|
|
72 -0.3922972139E-01
|
|
73 -0.7354278574E-02
|
|
74 0.1202662480E-15
|
|
75 -0.9799751194E-16
|
|
76 0.2761708105E-01
|
|
77 0.2164093077E+00
|
|
78 -0.3626164515E-01
|
|
79 0.3662645830E+00
|
|
80 -0.2112086939E+00
|
|
81 0.1953522428E-16
|
|
82 -0.1584399957E+00
|
|
83 0.5699718461E-02
|
|
84 0.3319905462E-15
|
|
85 -0.2882756865E-01
|
|
86 0.4555312599E-02
|
|
87 0.2427197772E-01
|
|
88 0.1471996719E-02
|
|
89 0.1481799593E-15
|
|
90 -0.3698552324E-16
|
|
91 -0.4532099944E+00
|
|
92 0.1669627871E+00
|
|
93 -0.1601028578E-02
|
|
94 -0.1494716865E-01
|
|
95 0.3353628149E-15
|
|
96 0.2618700385E+00
|
|
97 -0.1002376135E+00
|
|
98 0.4492870337E-02
|
|
99 -0.1551849071E-01
|
|
100 0.4739040864E-15
|
|
101 0.7313545699E+00
|
|
102 -0.2766140001E+00
|
|
103 0.2018416079E-02
|
|
104 -0.1057875535E-01
|
|
105 0.3961014364E-15
|
|
106 0.4532099944E+00
|
|
107 -0.1669627871E+00
|
|
108 -0.1601028584E-02
|
|
109 -0.1494716866E-01
|
|
110 0.8801193107E-16
|
|
111 -0.2618700385E+00
|
|
112 0.1002376135E+00
|
|
113 0.4492870343E-02
|
|
114 -0.1551849072E-01
|
|
115 -0.1737870946E-15
|
|
116 -0.7313545699E+00
|
|
117 0.2766140001E+00
|
|
118 0.2018416092E-02
|
|
119 -0.1057875535E-01
|
|
120 0.1850897818E-15
|
|
Sym= 1
|
|
Ene= 0.614517507494210
|
|
Spin= Alpha
|
|
Occup= 1.149215314776430E-002
|
|
1 -0.1099036453E-01
|
|
2 -0.8590974470E-01
|
|
3 0.7247992826E-02
|
|
4 0.3938417807E+00
|
|
5 -0.9091594050E-01
|
|
6 -0.6320853485E-16
|
|
7 -0.9258035183E-01
|
|
8 0.5455764681E-01
|
|
9 -0.3411791038E-15
|
|
10 0.1508934160E-03
|
|
11 0.8456561320E-02
|
|
12 -0.8607454977E-02
|
|
13 -0.1828978860E-01
|
|
14 -0.7422903900E-16
|
|
15 0.2903804257E-15
|
|
16 0.5930059696E-01
|
|
17 0.4642537202E+00
|
|
18 -0.6617529914E-01
|
|
19 -0.2874704107E+00
|
|
20 0.4429036854E+00
|
|
21 -0.3947582980E-16
|
|
22 0.2330180809E+00
|
|
23 -0.1946874504E+00
|
|
24 0.5683369205E-15
|
|
25 -0.2443826842E-01
|
|
26 -0.2596147924E-01
|
|
27 0.5039970796E-01
|
|
28 0.2255481361E-01
|
|
29 0.5683561290E-15
|
|
30 -0.8141366838E-16
|
|
31 0.6979769174E-01
|
|
32 0.5463873433E+00
|
|
33 -0.7209474867E-01
|
|
34 -0.4138498277E+00
|
|
35 -0.4168482445E+00
|
|
36 -0.4322714458E-15
|
|
37 0.2888591502E+00
|
|
38 0.2137300497E+00
|
|
39 -0.1556460504E-15
|
|
40 -0.3481112064E-01
|
|
41 -0.2416751764E-01
|
|
42 0.5897859821E-01
|
|
43 -0.2370167020E-01
|
|
44 0.3406595990E-16
|
|
45 0.2485559090E-16
|
|
46 0.1099036453E-01
|
|
47 0.8590974470E-01
|
|
48 -0.7247992826E-02
|
|
49 0.3938417807E+00
|
|
50 -0.9091594050E-01
|
|
51 0.7006070520E-15
|
|
52 -0.9258035186E-01
|
|
53 0.5455764681E-01
|
|
54 -0.5900265824E-15
|
|
55 -0.1508934160E-03
|
|
56 -0.8456561320E-02
|
|
57 0.8607454977E-02
|
|
58 0.1828978860E-01
|
|
59 -0.2417678966E-15
|
|
60 0.2664262925E-15
|
|
61 -0.5930059696E-01
|
|
62 -0.4642537202E+00
|
|
63 0.6617529914E-01
|
|
64 -0.2874704107E+00
|
|
65 0.4429036854E+00
|
|
66 0.7897723652E-15
|
|
67 0.2330180809E+00
|
|
68 -0.1946874504E+00
|
|
69 -0.1416343953E-14
|
|
70 0.2443826842E-01
|
|
71 0.2596147924E-01
|
|
72 -0.5039970796E-01
|
|
73 -0.2255481361E-01
|
|
74 -0.4399047650E-15
|
|
75 -0.3551356934E-16
|
|
76 -0.6979769174E-01
|
|
77 -0.5463873433E+00
|
|
78 0.7209474867E-01
|
|
79 -0.4138498277E+00
|
|
80 -0.4168482445E+00
|
|
81 -0.2051497279E-15
|
|
82 0.2888591502E+00
|
|
83 0.2137300497E+00
|
|
84 0.2122012821E-15
|
|
85 0.3481112064E-01
|
|
86 0.2416751764E-01
|
|
87 -0.5897859821E-01
|
|
88 0.2370167020E-01
|
|
89 -0.8433243896E-15
|
|
90 -0.1463068702E-15
|
|
91 -0.5731732544E+00
|
|
92 0.2174303457E+00
|
|
93 0.1233539200E-01
|
|
94 0.4705315916E-02
|
|
95 0.7272182859E-16
|
|
96 -0.6844201600E+00
|
|
97 0.2563472582E+00
|
|
98 0.1182125243E-01
|
|
99 -0.1022436565E-02
|
|
100 -0.9950401893E-16
|
|
101 -0.1100396291E+00
|
|
102 0.3838870931E-01
|
|
103 0.1693820821E-01
|
|
104 0.1189749445E-02
|
|
105 0.9908396372E-16
|
|
106 0.5731732544E+00
|
|
107 -0.2174303457E+00
|
|
108 0.1233539200E-01
|
|
109 0.4705315920E-02
|
|
110 0.2472637873E-15
|
|
111 0.6844201600E+00
|
|
112 -0.2563472582E+00
|
|
113 0.1182125243E-01
|
|
114 -0.1022436561E-02
|
|
115 0.2379885294E-15
|
|
116 0.1100396291E+00
|
|
117 -0.3838870931E-01
|
|
118 0.1693820821E-01
|
|
119 0.1189749445E-02
|
|
120 -0.3390626163E-15
|
|
Sym= 1
|
|
Ene= 0.658995175072984
|
|
Spin= Alpha
|
|
Occup= 1.099109567020040E-002
|
|
1 -0.8510703320E-01
|
|
2 -0.5914963812E+00
|
|
3 0.1569751183E+00
|
|
4 -0.1321673712E-01
|
|
5 -0.7319200718E+00
|
|
6 -0.2240232525E-15
|
|
7 0.1361743741E-01
|
|
8 0.5189363204E+00
|
|
9 0.5138492331E-15
|
|
10 0.6708627267E-02
|
|
11 0.4513957764E-02
|
|
12 -0.1122128066E-01
|
|
13 0.5987447629E-02
|
|
14 -0.6599065578E-16
|
|
15 0.2995541061E-15
|
|
16 0.3785255596E-01
|
|
17 0.2625814975E+00
|
|
18 -0.6792852921E-01
|
|
19 -0.2085544302E+00
|
|
20 0.2681027467E+00
|
|
21 0.2072893063E-15
|
|
22 0.1301182508E+00
|
|
23 -0.2241816011E+00
|
|
24 -0.6322687727E-16
|
|
25 0.5318903678E-01
|
|
26 -0.5789696958E-01
|
|
27 0.4707902695E-02
|
|
28 0.3845149549E-01
|
|
29 0.1209504329E-15
|
|
30 -0.2800795047E-15
|
|
31 0.4854596566E-01
|
|
32 0.3357243778E+00
|
|
33 -0.9457180594E-01
|
|
34 -0.2942195420E+00
|
|
35 -0.3122508087E+00
|
|
36 -0.4264497352E-15
|
|
37 0.1904603938E+00
|
|
38 0.2462595223E+00
|
|
39 -0.1360865205E-15
|
|
40 0.4735941190E-01
|
|
41 -0.5398523534E-01
|
|
42 0.6625732138E-02
|
|
43 -0.3519238464E-01
|
|
44 -0.5877840950E-15
|
|
45 -0.1103437998E-15
|
|
46 -0.8510703320E-01
|
|
47 -0.5914963812E+00
|
|
48 0.1569751183E+00
|
|
49 0.1321673712E-01
|
|
50 0.7319200718E+00
|
|
51 -0.2706172326E-15
|
|
52 -0.1361743741E-01
|
|
53 -0.5189363204E+00
|
|
54 0.7492689629E-15
|
|
55 0.6708627267E-02
|
|
56 0.4513957764E-02
|
|
57 -0.1122128066E-01
|
|
58 0.5987447629E-02
|
|
59 -0.1386041395E-15
|
|
60 0.5343356262E-15
|
|
61 0.3785255596E-01
|
|
62 0.2625814975E+00
|
|
63 -0.6792852921E-01
|
|
64 0.2085544302E+00
|
|
65 -0.2681027467E+00
|
|
66 0.9937619955E-16
|
|
67 -0.1301182508E+00
|
|
68 0.2241816011E+00
|
|
69 -0.2806916022E-15
|
|
70 0.5318903678E-01
|
|
71 -0.5789696958E-01
|
|
72 0.4707902694E-02
|
|
73 0.3845149549E-01
|
|
74 0.3516398462E-15
|
|
75 -0.3339487158E-15
|
|
76 0.4854596566E-01
|
|
77 0.3357243778E+00
|
|
78 -0.9457180594E-01
|
|
79 0.2942195420E+00
|
|
80 0.3122508087E+00
|
|
81 -0.3826821670E-16
|
|
82 -0.1904603938E+00
|
|
83 -0.2462595223E+00
|
|
84 -0.1774532689E-15
|
|
85 0.4735941190E-01
|
|
86 -0.5398523534E-01
|
|
87 0.6625732139E-02
|
|
88 -0.3519238464E-01
|
|
89 -0.1483691084E-15
|
|
90 -0.5140737918E-17
|
|
91 -0.3320564289E+00
|
|
92 0.1275043168E+00
|
|
93 0.4765891433E-02
|
|
94 -0.4434961802E-02
|
|
95 0.5722009510E-16
|
|
96 -0.4291307677E+00
|
|
97 0.1606130114E+00
|
|
98 0.6681379188E-02
|
|
99 0.4871835973E-02
|
|
100 -0.4162363011E-15
|
|
101 0.7604237398E+00
|
|
102 -0.2875207003E+00
|
|
103 -0.2228752831E-03
|
|
104 -0.1476394428E-01
|
|
105 -0.2891461966E-15
|
|
106 -0.3320564289E+00
|
|
107 0.1275043168E+00
|
|
108 -0.4765891433E-02
|
|
109 0.4434961802E-02
|
|
110 0.1229900794E-15
|
|
111 -0.4291307677E+00
|
|
112 0.1606130114E+00
|
|
113 -0.6681379188E-02
|
|
114 -0.4871835973E-02
|
|
115 -0.2801533861E-15
|
|
116 0.7604237398E+00
|
|
117 -0.2875207003E+00
|
|
118 0.2228752831E-03
|
|
119 0.1476394428E-01
|
|
120 -0.1916040297E-15
|
|
Sym= 1
|
|
Ene= 0.656184293738340
|
|
Spin= Alpha
|
|
Occup= 1.098111640891470E-002
|
|
1 0.6072886749E-02
|
|
2 0.4161280331E-01
|
|
3 -0.1484975384E-01
|
|
4 -0.1449675376E+00
|
|
5 0.5612196884E-01
|
|
6 -0.2034759189E-15
|
|
7 0.1416407356E+00
|
|
8 -0.3706152537E-01
|
|
9 0.5542345678E-15
|
|
10 -0.9091992418E-03
|
|
11 -0.1838831046E-03
|
|
12 0.1092986262E-02
|
|
13 0.8278668529E-01
|
|
14 0.6147516213E-15
|
|
15 0.2316879490E-15
|
|
16 -0.7719187771E-01
|
|
17 -0.5352050999E+00
|
|
18 0.1456471242E+00
|
|
19 0.6026494360E+00
|
|
20 -0.2749918540E+00
|
|
21 -0.4480813752E-15
|
|
22 -0.4331347466E+00
|
|
23 0.1791125083E+00
|
|
24 0.9387040996E-15
|
|
25 0.3231926198E-01
|
|
26 -0.2206295163E-01
|
|
27 -0.1025622964E-01
|
|
28 0.1760420633E-01
|
|
29 0.7724751304E-16
|
|
30 -0.6525128686E-16
|
|
31 0.7083590300E-01
|
|
32 0.4919156913E+00
|
|
33 -0.1296270152E+00
|
|
34 -0.5644618702E+00
|
|
35 -0.2323067944E+00
|
|
36 0.1242336251E-14
|
|
37 0.4136279447E+00
|
|
38 0.1424389548E+00
|
|
39 -0.1473515548E-14
|
|
40 -0.3946015089E-01
|
|
41 0.3031615035E-01
|
|
42 0.9143754979E-02
|
|
43 0.2369687812E-01
|
|
44 -0.5041358532E-15
|
|
45 0.6639247260E-15
|
|
46 0.6072886750E-02
|
|
47 0.4161280331E-01
|
|
48 -0.1484975389E-01
|
|
49 0.1449675376E+00
|
|
50 -0.5612196884E-01
|
|
51 -0.6914763663E-16
|
|
52 -0.1416407356E+00
|
|
53 0.3706152536E-01
|
|
54 0.1223181039E-14
|
|
55 -0.9091992434E-03
|
|
56 -0.1838831091E-03
|
|
57 0.1092986268E-02
|
|
58 0.8278668529E-01
|
|
59 -0.2505862574E-15
|
|
60 -0.4654873465E-15
|
|
61 -0.7719187771E-01
|
|
62 -0.5352050999E+00
|
|
63 0.1456471242E+00
|
|
64 -0.6026494360E+00
|
|
65 0.2749918540E+00
|
|
66 0.1458980545E-15
|
|
67 0.4331347466E+00
|
|
68 -0.1791125083E+00
|
|
69 -0.9586491949E-15
|
|
70 0.3231926198E-01
|
|
71 -0.2206295162E-01
|
|
72 -0.1025622965E-01
|
|
73 0.1760420633E-01
|
|
74 -0.1717181207E-15
|
|
75 -0.8372810613E-15
|
|
76 0.7083590300E-01
|
|
77 0.4919156913E+00
|
|
78 -0.1296270152E+00
|
|
79 0.5644618702E+00
|
|
80 0.2323067944E+00
|
|
81 -0.4802607360E-15
|
|
82 -0.4136279447E+00
|
|
83 -0.1424389548E+00
|
|
84 0.4185652061E-15
|
|
85 -0.3946015090E-01
|
|
86 0.3031615035E-01
|
|
87 0.9143754985E-02
|
|
88 0.2369687812E-01
|
|
89 -0.1521125719E-15
|
|
90 0.3447720230E-15
|
|
91 0.6871394013E+00
|
|
92 -0.2585480014E+00
|
|
93 -0.1167054245E-01
|
|
94 0.6252251159E-02
|
|
95 0.7177811365E-16
|
|
96 -0.6303230641E+00
|
|
97 0.2389586016E+00
|
|
98 0.1110469356E-01
|
|
99 0.5203710602E-02
|
|
100 0.3961957174E-15
|
|
101 -0.5568075479E-01
|
|
102 0.1878554288E-01
|
|
103 -0.1377003627E-02
|
|
104 0.1103339501E-02
|
|
105 -0.6261142695E-15
|
|
106 0.6871394013E+00
|
|
107 -0.2585480014E+00
|
|
108 0.1167054246E-01
|
|
109 -0.6252251160E-02
|
|
110 -0.7469417248E-15
|
|
111 -0.6303230641E+00
|
|
112 0.2389586016E+00
|
|
113 -0.1110469356E-01
|
|
114 -0.5203710603E-02
|
|
115 -0.3051450263E-15
|
|
116 -0.5568075479E-01
|
|
117 0.1878554288E-01
|
|
118 0.1377003627E-02
|
|
119 -0.1103339498E-02
|
|
120 0.1225601006E-15
|
|
Sym= 1
|
|
Ene= 0.899021053201335
|
|
Spin= Alpha
|
|
Occup= 1.068430141388030E-002
|
|
1 0.3649996418E-03
|
|
2 0.2436485218E-02
|
|
3 -0.9116668188E-03
|
|
4 -0.8255456055E+00
|
|
5 0.2892353293E-02
|
|
6 -0.3344634108E-15
|
|
7 0.2806251408E+00
|
|
8 -0.1840766052E-02
|
|
9 0.9319672638E-15
|
|
10 0.2540780041E-03
|
|
11 -0.1523767875E-03
|
|
12 -0.1017060482E-03
|
|
13 -0.4619149951E-01
|
|
14 -0.3771973428E-15
|
|
15 0.2565375735E-15
|
|
16 0.3700954790E-03
|
|
17 0.2463885503E-02
|
|
18 -0.9043490152E-03
|
|
19 -0.4123455634E+00
|
|
20 -0.7169044147E+00
|
|
21 -0.4121892903E-15
|
|
22 0.1403770704E+00
|
|
23 0.2431651868E+00
|
|
24 0.2664983821E-15
|
|
25 0.3458855847E-01
|
|
26 -0.3443799561E-01
|
|
27 -0.1505953503E-03
|
|
28 0.2327542777E-01
|
|
29 -0.4350898553E-15
|
|
30 -0.1916343063E-15
|
|
31 -0.2514106125E-03
|
|
32 -0.2071837863E-02
|
|
33 -0.2945849031E-03
|
|
34 0.4141098571E+00
|
|
35 -0.7150451654E+00
|
|
36 -0.6654242640E-15
|
|
37 -0.1415877889E+00
|
|
38 0.2411697859E+00
|
|
39 -0.2822957247E-15
|
|
40 -0.3508232451E-01
|
|
41 0.3523814028E-01
|
|
42 -0.1559179173E-03
|
|
43 0.2305447960E-01
|
|
44 -0.3718856917E-15
|
|
45 0.3130799213E-15
|
|
46 0.3649996494E-03
|
|
47 0.2436485245E-02
|
|
48 -0.9116668337E-03
|
|
49 0.8255456055E+00
|
|
50 -0.2892353282E-02
|
|
51 -0.1383507390E-14
|
|
52 -0.2806251408E+00
|
|
53 0.1840766048E-02
|
|
54 0.1819783534E-14
|
|
55 0.2540780040E-03
|
|
56 -0.1523767882E-03
|
|
57 -0.1017060470E-03
|
|
58 -0.4619149951E-01
|
|
59 -0.2031679047E-15
|
|
60 0.5044117728E-15
|
|
61 0.3700954803E-03
|
|
62 0.2463885503E-02
|
|
63 -0.9043490632E-03
|
|
64 0.4123455634E+00
|
|
65 0.7169044147E+00
|
|
66 -0.9510324148E-15
|
|
67 -0.1403770704E+00
|
|
68 -0.2431651868E+00
|
|
69 -0.4689527098E-15
|
|
70 0.3458855847E-01
|
|
71 -0.3443799561E-01
|
|
72 -0.1505953495E-03
|
|
73 0.2327542777E-01
|
|
74 -0.2844428706E-15
|
|
75 -0.6463282189E-15
|
|
76 -0.2514106211E-03
|
|
77 -0.2071837863E-02
|
|
78 -0.2945848553E-03
|
|
79 -0.4141098571E+00
|
|
80 0.7150451654E+00
|
|
81 -0.2448909937E-15
|
|
82 0.1415877889E+00
|
|
83 -0.2411697859E+00
|
|
84 0.1502504298E-15
|
|
85 -0.3508232451E-01
|
|
86 0.3523814028E-01
|
|
87 -0.1559179181E-03
|
|
88 0.2305447960E-01
|
|
89 0.2467407810E-15
|
|
90 0.7565150528E-15
|
|
91 0.1135155018E-03
|
|
92 0.6727555909E-03
|
|
93 -0.1596213368E-01
|
|
94 -0.2744735448E-01
|
|
95 0.7946786423E-16
|
|
96 0.1168582531E-02
|
|
97 -0.8933753245E-03
|
|
98 0.1579833340E-01
|
|
99 -0.2755835874E-01
|
|
100 0.1177768774E-15
|
|
101 -0.3416678804E-02
|
|
102 0.1394245271E-02
|
|
103 0.3165618335E-01
|
|
104 -0.9801162575E-04
|
|
105 -0.6375262356E-17
|
|
106 0.1135155088E-03
|
|
107 0.6727555891E-03
|
|
108 0.1596213368E-01
|
|
109 0.2744735448E-01
|
|
110 0.4013089602E-15
|
|
111 0.1168582526E-02
|
|
112 -0.8933753227E-03
|
|
113 -0.1579833340E-01
|
|
114 0.2755835874E-01
|
|
115 -0.7015938541E-15
|
|
116 -0.3416678810E-02
|
|
117 0.1394245246E-02
|
|
118 -0.3165618335E-01
|
|
119 0.9801162671E-04
|
|
120 0.4469631709E-15
|
|
Sym= 1
|
|
Ene= 0.883707151174966
|
|
Spin= Alpha
|
|
Occup= 9.019076927452760E-003
|
|
1 -0.8623496394E-02
|
|
2 -0.2826659831E-01
|
|
3 0.1767899740E-01
|
|
4 0.1765551342E-02
|
|
5 -0.7504690236E+00
|
|
6 -0.6753763390E-15
|
|
7 -0.1497982530E-02
|
|
8 0.4651825283E+00
|
|
9 0.6712082133E-15
|
|
10 0.2248443616E-01
|
|
11 -0.4326542197E-01
|
|
12 0.2078087091E-01
|
|
13 -0.3795114058E-03
|
|
14 -0.1279491471E-15
|
|
15 0.1387343230E-16
|
|
16 0.1006269496E-01
|
|
17 0.3849788559E-01
|
|
18 -0.2466029386E-01
|
|
19 -0.6613074213E+00
|
|
20 0.3787796940E+00
|
|
21 0.1327712790E-14
|
|
22 0.4113310096E+00
|
|
23 -0.2350327155E+00
|
|
24 -0.1258649442E-14
|
|
25 0.2499381818E-01
|
|
26 -0.6025341529E-02
|
|
27 -0.1896850968E-01
|
|
28 -0.3192430563E-01
|
|
29 0.8966473921E-17
|
|
30 -0.1059282093E-15
|
|
31 -0.9623785241E-02
|
|
32 -0.3522707436E-01
|
|
33 0.2221432847E-01
|
|
34 0.6584979006E+00
|
|
35 0.3757962862E+00
|
|
36 0.1726837694E-15
|
|
37 -0.4087381711E+00
|
|
38 -0.2327971858E+00
|
|
39 -0.3804285876E-15
|
|
40 -0.2558290239E-01
|
|
41 0.5959723889E-02
|
|
42 0.1962320944E-01
|
|
43 -0.3230904828E-01
|
|
44 0.4271907086E-15
|
|
45 -0.2369750899E-15
|
|
46 0.8623496394E-02
|
|
47 0.2826659831E-01
|
|
48 -0.1767899740E-01
|
|
49 0.1765551331E-02
|
|
50 -0.7504690236E+00
|
|
51 0.3255150304E-16
|
|
52 -0.1497982342E-02
|
|
53 0.4651825283E+00
|
|
54 -0.3488968216E-15
|
|
55 -0.2248443616E-01
|
|
56 0.4326542197E-01
|
|
57 -0.2078087091E-01
|
|
58 0.3795113788E-03
|
|
59 -0.3581094235E-15
|
|
60 0.3497250294E-15
|
|
61 -0.1006269496E-01
|
|
62 -0.3849788559E-01
|
|
63 0.2466029386E-01
|
|
64 -0.6613074213E+00
|
|
65 0.3787796940E+00
|
|
66 0.7904213456E-15
|
|
67 0.4113310097E+00
|
|
68 -0.2350327153E+00
|
|
69 -0.5279104090E-15
|
|
70 -0.2499381816E-01
|
|
71 0.6025341510E-02
|
|
72 0.1896850968E-01
|
|
73 0.3192430564E-01
|
|
74 0.1670593725E-16
|
|
75 -0.4053749480E-16
|
|
76 0.9623785241E-02
|
|
77 0.3522707436E-01
|
|
78 -0.2221432847E-01
|
|
79 0.6584979006E+00
|
|
80 0.3757962862E+00
|
|
81 0.2343407863E-15
|
|
82 -0.4087381712E+00
|
|
83 -0.2327971856E+00
|
|
84 -0.2810335384E-15
|
|
85 0.2558290238E-01
|
|
86 -0.5959723870E-02
|
|
87 -0.1962320944E-01
|
|
88 0.3230904829E-01
|
|
89 -0.2136204193E-15
|
|
90 -0.6936585086E-16
|
|
91 -0.4687883760E+00
|
|
92 0.1995791413E+00
|
|
93 0.1341861049E-01
|
|
94 -0.7711389487E-02
|
|
95 0.1645300181E-15
|
|
96 0.4622712811E+00
|
|
97 -0.1942026636E+00
|
|
98 -0.1335340477E-01
|
|
99 -0.7993541786E-02
|
|
100 0.6138028088E-16
|
|
101 -0.4498527963E+00
|
|
102 0.1855469157E+00
|
|
103 -0.2987651920E-04
|
|
104 0.1562201878E-01
|
|
105 -0.1612234341E-15
|
|
106 0.4687883760E+00
|
|
107 -0.1995791413E+00
|
|
108 0.1341861048E-01
|
|
109 -0.7711389502E-02
|
|
110 0.1130451635E-15
|
|
111 -0.4622712811E+00
|
|
112 0.1942026636E+00
|
|
113 -0.1335340477E-01
|
|
114 -0.7993541802E-02
|
|
115 0.1430503224E-16
|
|
116 0.4498527963E+00
|
|
117 -0.1855469157E+00
|
|
118 -0.2987650099E-04
|
|
119 0.1562201878E-01
|
|
120 -0.3600090723E-15
|
|
Sym= 1
|
|
Ene= 0.714157654251244
|
|
Spin= Alpha
|
|
Occup= 7.138490668389600E-003
|
|
1 0.3635514575E-01
|
|
2 0.1720247047E+00
|
|
3 -0.2276228458E+00
|
|
4 0.4822837704E-03
|
|
5 -0.4502105065E+00
|
|
6 -0.7379138065E-15
|
|
7 -0.4256036380E-03
|
|
8 0.3585429764E+00
|
|
9 -0.3999824433E-15
|
|
10 0.1976798166E+00
|
|
11 -0.9388445732E-01
|
|
12 -0.1037953612E+00
|
|
13 0.1781932202E-03
|
|
14 0.3305349144E-15
|
|
15 -0.6733883270E-15
|
|
16 0.3569074291E-01
|
|
17 0.1682200039E+00
|
|
18 -0.2191957296E+00
|
|
19 0.3935490831E+00
|
|
20 -0.2278708562E+00
|
|
21 -0.1727044110E-15
|
|
22 -0.3022490921E+00
|
|
23 0.1760808624E+00
|
|
24 0.1006224878E-14
|
|
25 -0.2150195879E-01
|
|
26 0.1259201622E+00
|
|
27 -0.1044183264E+00
|
|
28 0.1453938488E+00
|
|
29 0.3215013382E-15
|
|
30 -0.3605315478E-15
|
|
31 0.3598995467E-01
|
|
32 0.1697044382E+00
|
|
33 -0.2229696236E+00
|
|
34 0.3915020195E+00
|
|
35 0.2288026701E+00
|
|
36 0.6327032405E-15
|
|
37 -0.3016599666E+00
|
|
38 -0.1800045979E+00
|
|
39 -0.1231921049E-14
|
|
40 -0.2153389236E-01
|
|
41 0.1258407673E+00
|
|
42 -0.1043069038E+00
|
|
43 -0.1453825572E+00
|
|
44 -0.2581346365E-15
|
|
45 0.6022074626E-15
|
|
46 0.3635514575E-01
|
|
47 0.1720247047E+00
|
|
48 -0.2276228458E+00
|
|
49 -0.4822837703E-03
|
|
50 0.4502105065E+00
|
|
51 -0.5230206161E-16
|
|
52 0.4256036380E-03
|
|
53 -0.3585429764E+00
|
|
54 0.9341405629E-15
|
|
55 0.1976798166E+00
|
|
56 -0.9388445732E-01
|
|
57 -0.1037953612E+00
|
|
58 0.1781932202E-03
|
|
59 0.2546436105E-15
|
|
60 0.4200076686E-15
|
|
61 0.3569074291E-01
|
|
62 0.1682200039E+00
|
|
63 -0.2191957296E+00
|
|
64 -0.3935490831E+00
|
|
65 0.2278708562E+00
|
|
66 -0.2923743775E-15
|
|
67 0.3022490921E+00
|
|
68 -0.1760808624E+00
|
|
69 0.7992070768E-16
|
|
70 -0.2150195879E-01
|
|
71 0.1259201622E+00
|
|
72 -0.1044183264E+00
|
|
73 0.1453938488E+00
|
|
74 0.2650777258E-15
|
|
75 0.5726693283E-16
|
|
76 0.3598995467E-01
|
|
77 0.1697044382E+00
|
|
78 -0.2229696236E+00
|
|
79 -0.3915020195E+00
|
|
80 -0.2288026701E+00
|
|
81 0.4908699423E-16
|
|
82 0.3016599666E+00
|
|
83 0.1800045979E+00
|
|
84 0.1053558399E-15
|
|
85 -0.2153389236E-01
|
|
86 0.1258407673E+00
|
|
87 -0.1043069038E+00
|
|
88 -0.1453825572E+00
|
|
89 -0.1321050463E-15
|
|
90 -0.2517226082E-15
|
|
91 0.1990609432E+00
|
|
92 -0.4932349763E-01
|
|
93 -0.1097776649E-01
|
|
94 0.6737815987E-02
|
|
95 0.1928828153E-16
|
|
96 0.1974728210E+00
|
|
97 -0.5001052524E-01
|
|
98 -0.1106298470E-01
|
|
99 -0.6623735160E-02
|
|
100 0.2349972485E-15
|
|
101 0.1903466089E+00
|
|
102 -0.5329901813E-01
|
|
103 -0.1362233310E-03
|
|
104 -0.1339067689E-01
|
|
105 -0.3507115443E-15
|
|
106 0.1990609432E+00
|
|
107 -0.4932349763E-01
|
|
108 0.1097776649E-01
|
|
109 -0.6737815987E-02
|
|
110 0.7381651414E-17
|
|
111 0.1974728210E+00
|
|
112 -0.5001052524E-01
|
|
113 0.1106298470E-01
|
|
114 0.6623735160E-02
|
|
115 0.3152920332E-15
|
|
116 0.1903466089E+00
|
|
117 -0.5329901813E-01
|
|
118 0.1362233310E-03
|
|
119 0.1339067689E-01
|
|
120 0.3933069006E-15
|
|
Sym= 1
|
|
Ene= 0.576593321640469
|
|
Spin= Alpha
|
|
Occup= 7.115981017111770E-003
|
|
1 0.1091922311E-03
|
|
2 0.5354239046E-03
|
|
3 -0.6359066126E-03
|
|
4 0.2065253861E+00
|
|
5 0.9408337694E-03
|
|
6 0.3036852552E-15
|
|
7 -0.3386475769E+00
|
|
8 0.4911645568E-04
|
|
9 0.7143173537E-15
|
|
10 0.1525906438E-03
|
|
11 0.3633808004E-05
|
|
12 -0.1562246930E-03
|
|
13 -0.2275435866E+00
|
|
14 -0.3608693770E-15
|
|
15 0.1127064291E-15
|
|
16 -0.1933532325E-03
|
|
17 -0.8795679754E-03
|
|
18 0.1151101766E-02
|
|
19 -0.1026439601E+00
|
|
20 -0.1782834958E+00
|
|
21 0.6790261590E-15
|
|
22 0.1668649942E+00
|
|
23 0.2893941462E+00
|
|
24 -0.7341332401E-15
|
|
25 -0.1702594827E+00
|
|
26 0.1703874049E+00
|
|
27 -0.1280320117E-03
|
|
28 -0.1138743596E+00
|
|
29 -0.5694530393E-15
|
|
30 -0.9553044219E-15
|
|
31 -0.2453712114E-04
|
|
32 -0.1647089348E-03
|
|
33 -0.2082289353E-02
|
|
34 -0.1038984283E+00
|
|
35 0.1785803560E+00
|
|
36 -0.6922808908E-15
|
|
37 0.1671838818E+00
|
|
38 -0.2912872481E+00
|
|
39 0.5734859307E-15
|
|
40 -0.1704721295E+00
|
|
41 0.1703970486E+00
|
|
42 0.7496521788E-04
|
|
43 0.1136777362E+00
|
|
44 -0.2834301197E-15
|
|
45 -0.5266104446E-15
|
|
46 -0.1091922311E-03
|
|
47 -0.5354239044E-03
|
|
48 0.6359066126E-03
|
|
49 0.2065253861E+00
|
|
50 0.9408337694E-03
|
|
51 -0.1121508597E-15
|
|
52 -0.3386475769E+00
|
|
53 0.4911645567E-04
|
|
54 -0.2691005232E-15
|
|
55 -0.1525906438E-03
|
|
56 -0.3633808009E-05
|
|
57 0.1562246929E-03
|
|
58 0.2275435866E+00
|
|
59 -0.9604981213E-16
|
|
60 0.1170896549E-14
|
|
61 0.1933532325E-03
|
|
62 0.8795679754E-03
|
|
63 -0.1151101766E-02
|
|
64 -0.1026439601E+00
|
|
65 -0.1782834958E+00
|
|
66 -0.4663476108E-15
|
|
67 0.1668649942E+00
|
|
68 0.2893941462E+00
|
|
69 0.7518702598E-15
|
|
70 0.1702594827E+00
|
|
71 -0.1703874049E+00
|
|
72 0.1280320117E-03
|
|
73 0.1138743596E+00
|
|
74 0.1185387773E-15
|
|
75 -0.2280022005E-15
|
|
76 0.2453712114E-04
|
|
77 0.1647089348E-03
|
|
78 0.2082289353E-02
|
|
79 -0.1038984283E+00
|
|
80 0.1785803560E+00
|
|
81 0.1687251764E-15
|
|
82 0.1671838818E+00
|
|
83 -0.2912872481E+00
|
|
84 -0.6601419464E-15
|
|
85 0.1704721295E+00
|
|
86 -0.1703970486E+00
|
|
87 -0.7496521788E-04
|
|
88 -0.1136777362E+00
|
|
89 -0.8153541808E-16
|
|
90 0.1569041987E-14
|
|
91 -0.8550370245E-04
|
|
92 -0.8666314160E-03
|
|
93 0.2470759654E-01
|
|
94 0.4321019652E-01
|
|
95 0.1067782091E-15
|
|
96 -0.9911007865E-03
|
|
97 -0.4977032549E-03
|
|
98 0.2469339540E-01
|
|
99 -0.4321896854E-01
|
|
100 -0.6479227566E-15
|
|
101 0.2960378635E-03
|
|
102 0.3395309159E-03
|
|
103 -0.4989052699E-01
|
|
104 -0.1947278454E-04
|
|
105 0.3046850470E-15
|
|
106 0.8550370246E-04
|
|
107 0.8666314160E-03
|
|
108 0.2470759654E-01
|
|
109 0.4321019652E-01
|
|
110 0.5186947127E-15
|
|
111 0.9911007865E-03
|
|
112 0.4977032549E-03
|
|
113 0.2469339540E-01
|
|
114 -0.4321896854E-01
|
|
115 -0.6438886215E-15
|
|
116 -0.2960378635E-03
|
|
117 -0.3395309159E-03
|
|
118 -0.4989052699E-01
|
|
119 -0.1947278455E-04
|
|
120 -0.1743015181E-15
|
|
Sym= 1
|
|
Ene= 0.361345803799253
|
|
Spin= Alpha
|
|
Occup= 5.932797679714250E-003
|
|
1 0.4105776311E-15
|
|
2 0.3479423130E-15
|
|
3 0.2333569233E-15
|
|
4 -0.8041737177E-15
|
|
5 -0.4788961999E-15
|
|
6 -0.4973141483E-02
|
|
7 -0.8597361137E-15
|
|
8 0.2316693081E-14
|
|
9 0.5869604708E-02
|
|
10 -0.7553319626E-15
|
|
11 0.3793575045E-15
|
|
12 0.3759729213E-15
|
|
13 0.8669787712E-15
|
|
14 0.3136417785E+00
|
|
15 0.2342522096E-02
|
|
16 0.3829191067E-15
|
|
17 0.9292641112E-15
|
|
18 -0.3313175086E-14
|
|
19 -0.4948758174E-15
|
|
20 -0.6072422107E-15
|
|
21 0.1216713617E-01
|
|
22 0.6015618660E-15
|
|
23 0.9032459796E-15
|
|
24 -0.1431993268E-01
|
|
25 -0.5917222036E-15
|
|
26 0.8356788280E-16
|
|
27 0.5081548971E-15
|
|
28 -0.2948938949E-15
|
|
29 -0.1530719894E+00
|
|
30 -0.2761009011E+00
|
|
31 0.6629394828E-15
|
|
32 0.2074167625E-14
|
|
33 -0.1341698280E-14
|
|
34 0.3485726716E-15
|
|
35 0.1151468282E-15
|
|
36 0.1597605863E-01
|
|
37 0.1226088625E-14
|
|
38 0.8718959897E-15
|
|
39 -0.1844041597E-01
|
|
40 0.1026596385E-14
|
|
41 -0.1885209809E-14
|
|
42 0.8586113468E-15
|
|
43 0.2189761935E-15
|
|
44 -0.1511215536E+00
|
|
45 0.2767202216E+00
|
|
46 0.3328627049E-16
|
|
47 0.1060346649E-14
|
|
48 -0.7745945765E-14
|
|
49 -0.4935633416E-15
|
|
50 0.6752261263E-15
|
|
51 0.4973141483E-02
|
|
52 -0.1495362867E-14
|
|
53 -0.1018211338E-14
|
|
54 -0.5869604708E-02
|
|
55 -0.4371407150E-15
|
|
56 -0.1252642641E-14
|
|
57 0.1689782038E-14
|
|
58 0.6576247466E-15
|
|
59 0.3136417785E+00
|
|
60 0.2342522096E-02
|
|
61 -0.1950905044E-15
|
|
62 -0.1702147012E-14
|
|
63 0.1275589682E-14
|
|
64 0.5257678474E-15
|
|
65 0.1167239031E-14
|
|
66 -0.1216713617E-01
|
|
67 -0.4662093212E-14
|
|
68 -0.2761791662E-14
|
|
69 0.1431993268E-01
|
|
70 -0.1241553452E-14
|
|
71 0.1533392557E-14
|
|
72 -0.2918380798E-15
|
|
73 0.1153204333E-14
|
|
74 -0.1530719894E+00
|
|
75 -0.2761009011E+00
|
|
76 0.2666332711E-15
|
|
77 -0.1200775604E-14
|
|
78 0.5640708645E-14
|
|
79 -0.2806368049E-15
|
|
80 0.1650206560E-14
|
|
81 -0.1597605863E-01
|
|
82 0.1673436668E-14
|
|
83 -0.2950544808E-14
|
|
84 0.1844041597E-01
|
|
85 0.3021259590E-15
|
|
86 0.3546285630E-16
|
|
87 -0.3375916726E-15
|
|
88 0.1183806820E-14
|
|
89 -0.1511215536E+00
|
|
90 0.2767202216E+00
|
|
91 -0.5770240288E-15
|
|
92 0.1225932363E-14
|
|
93 0.6228890820E-15
|
|
94 -0.1003408647E-14
|
|
95 -0.1443766243E-02
|
|
96 -0.1499742546E-14
|
|
97 0.3465995636E-14
|
|
98 -0.4646851339E-15
|
|
99 -0.4835435492E-15
|
|
100 -0.2262083940E-02
|
|
101 0.3246852468E-14
|
|
102 -0.9916395397E-15
|
|
103 -0.8689153787E-17
|
|
104 0.3904258923E-15
|
|
105 -0.6271269948E-03
|
|
106 0.4837220235E-14
|
|
107 -0.2615124599E-14
|
|
108 -0.8666598953E-15
|
|
109 0.1217527723E-14
|
|
110 0.1443766243E-02
|
|
111 -0.2634581426E-14
|
|
112 0.1010547929E-14
|
|
113 0.5617908048E-15
|
|
114 0.1725935758E-15
|
|
115 0.2262083940E-02
|
|
116 -0.3324178313E-14
|
|
117 0.1197418999E-14
|
|
118 0.5373519527E-15
|
|
119 0.6977641994E-15
|
|
120 0.6271269948E-03
|
|
Sym= 1
|
|
Ene= 0.732876139616942
|
|
Spin= Alpha
|
|
Occup= 5.698355467450840E-003
|
|
1 -0.1462527680E+00
|
|
2 -0.7298666306E+00
|
|
3 0.7020786097E+00
|
|
4 -0.8512070686E-03
|
|
5 -0.2233814784E+00
|
|
6 0.1579123546E-15
|
|
7 0.1168050198E-03
|
|
8 0.1724259058E+00
|
|
9 -0.1394015126E-15
|
|
10 -0.9489485362E-02
|
|
11 -0.1878501437E+00
|
|
12 0.1973394530E+00
|
|
13 0.3697814450E-03
|
|
14 -0.3538393773E-15
|
|
15 0.4207457684E-15
|
|
16 -0.1464954777E+00
|
|
17 -0.7309368149E+00
|
|
18 0.7039634266E+00
|
|
19 0.1950108708E+00
|
|
20 -0.1115676027E+00
|
|
21 -0.1479351192E-15
|
|
22 -0.1478433385E+00
|
|
23 0.8436011224E-01
|
|
24 0.3443430003E-15
|
|
25 -0.1432118621E+00
|
|
26 -0.5452914928E-01
|
|
27 0.1977410438E+00
|
|
28 0.8954107864E-01
|
|
29 -0.9664054008E-16
|
|
30 -0.4093376261E-15
|
|
31 -0.1466430182E+00
|
|
32 -0.7312873169E+00
|
|
33 0.7062024120E+00
|
|
34 0.1953295646E+00
|
|
35 0.1124372784E+00
|
|
36 -0.1164155778E-14
|
|
37 -0.1480267311E+00
|
|
38 -0.8619683615E-01
|
|
39 -0.5703686386E-16
|
|
40 -0.1439586408E+00
|
|
41 -0.5410290712E-01
|
|
42 0.1980616058E+00
|
|
43 -0.8945875129E-01
|
|
44 -0.7936674101E-15
|
|
45 -0.1741170284E-15
|
|
46 -0.1462527680E+00
|
|
47 -0.7298666306E+00
|
|
48 0.7020786097E+00
|
|
49 0.8512070685E-03
|
|
50 0.2233814784E+00
|
|
51 -0.1021210639E-14
|
|
52 -0.1168050198E-03
|
|
53 -0.1724259058E+00
|
|
54 0.4797804781E-15
|
|
55 -0.9489485362E-02
|
|
56 -0.1878501437E+00
|
|
57 0.1973394530E+00
|
|
58 0.3697814450E-03
|
|
59 -0.3156010334E-15
|
|
60 0.1155000462E-14
|
|
61 -0.1464954777E+00
|
|
62 -0.7309368149E+00
|
|
63 0.7039634266E+00
|
|
64 -0.1950108708E+00
|
|
65 0.1115676027E+00
|
|
66 -0.5532651381E-15
|
|
67 0.1478433385E+00
|
|
68 -0.8436011224E-01
|
|
69 0.1643871720E-14
|
|
70 -0.1432118621E+00
|
|
71 -0.5452914928E-01
|
|
72 0.1977410438E+00
|
|
73 0.8954107864E-01
|
|
74 -0.3926212015E-15
|
|
75 -0.4544290482E-16
|
|
76 -0.1466430182E+00
|
|
77 -0.7312873169E+00
|
|
78 0.7062024120E+00
|
|
79 -0.1953295646E+00
|
|
80 -0.1124372784E+00
|
|
81 0.2014089531E-15
|
|
82 0.1480267311E+00
|
|
83 0.8619683615E-01
|
|
84 -0.7305573524E-15
|
|
85 -0.1439586408E+00
|
|
86 -0.5410290712E-01
|
|
87 0.1980616058E+00
|
|
88 -0.8945875129E-01
|
|
89 -0.1670514126E-15
|
|
90 -0.4158173964E-15
|
|
91 -0.5065716363E-02
|
|
92 0.6453194382E-01
|
|
93 -0.3000654894E-01
|
|
94 0.1723004589E-01
|
|
95 0.4067386704E-15
|
|
96 -0.6580821772E-02
|
|
97 0.6495644378E-01
|
|
98 -0.3012003915E-01
|
|
99 -0.1745512151E-01
|
|
100 -0.6220663315E-15
|
|
101 -0.5237599778E-02
|
|
102 0.6095606242E-01
|
|
103 -0.9221032407E-04
|
|
104 -0.3453349176E-01
|
|
105 0.4148613232E-15
|
|
106 -0.5065716363E-02
|
|
107 0.6453194382E-01
|
|
108 0.3000654894E-01
|
|
109 -0.1723004589E-01
|
|
110 0.8259176306E-15
|
|
111 -0.6580821772E-02
|
|
112 0.6495644378E-01
|
|
113 0.3012003915E-01
|
|
114 0.1745512151E-01
|
|
115 0.5120881334E-15
|
|
116 -0.5237599778E-02
|
|
117 0.6095606242E-01
|
|
118 0.9221032407E-04
|
|
119 0.3453349176E-01
|
|
120 -0.2054156708E-15
|
|
Sym= 1
|
|
Ene= 0.469356346186108
|
|
Spin= Alpha
|
|
Occup= 5.636749812065780E-003
|
|
1 -0.3873624545E-15
|
|
2 -0.1728366261E-14
|
|
3 0.2257324098E-14
|
|
4 0.1534112296E-15
|
|
5 -0.1334801766E-14
|
|
6 0.3594337034E+00
|
|
7 -0.5217924336E-14
|
|
8 -0.1605901384E-14
|
|
9 -0.3729545581E+00
|
|
10 0.2614587675E-15
|
|
11 0.1026967874E-15
|
|
12 -0.3641534722E-15
|
|
13 0.1266467335E-14
|
|
14 0.1725568745E-03
|
|
15 -0.2279654114E+00
|
|
16 -0.9273019320E-15
|
|
17 -0.1897257826E-14
|
|
18 -0.4322249945E-14
|
|
19 -0.7989408487E-15
|
|
20 -0.3360179918E-14
|
|
21 0.3572879093E+00
|
|
22 -0.6479129431E-15
|
|
23 -0.1317404019E-14
|
|
24 -0.3697007641E+00
|
|
25 -0.1494710165E-14
|
|
26 0.1289267428E-14
|
|
27 0.2054418608E-15
|
|
28 0.6172865123E-15
|
|
29 0.1972511696E+00
|
|
30 -0.1141017549E+00
|
|
31 0.4376894743E-16
|
|
32 -0.7110175343E-15
|
|
33 -0.7038678360E-14
|
|
34 -0.2472473042E-14
|
|
35 -0.5708343445E-16
|
|
36 0.3591530950E+00
|
|
37 0.4687279930E-14
|
|
38 0.1192223028E-15
|
|
39 -0.3730978808E+00
|
|
40 0.5119760750E-15
|
|
41 -0.5617665315E-15
|
|
42 0.4978893274E-16
|
|
43 0.1838618464E-15
|
|
44 0.1976090230E+00
|
|
45 0.1144790806E+00
|
|
46 0.8801897009E-15
|
|
47 -0.9400150746E-15
|
|
48 -0.6398594399E-14
|
|
49 0.1793386870E-14
|
|
50 0.4840434128E-15
|
|
51 0.3594337034E+00
|
|
52 -0.8542074301E-14
|
|
53 -0.4774180528E-15
|
|
54 -0.3729545581E+00
|
|
55 0.1109469303E-14
|
|
56 -0.1329009100E-14
|
|
57 0.2195415388E-15
|
|
58 -0.1136029984E-14
|
|
59 -0.1725568744E-03
|
|
60 0.2279654114E+00
|
|
61 0.1148965824E-14
|
|
62 0.6119704224E-14
|
|
63 -0.1879521838E-14
|
|
64 0.8089825825E-15
|
|
65 0.1753269261E-15
|
|
66 0.3572879093E+00
|
|
67 -0.4767453700E-14
|
|
68 -0.6843374375E-14
|
|
69 -0.3697007641E+00
|
|
70 0.6127227356E-15
|
|
71 -0.1259888089E-14
|
|
72 0.6471650927E-15
|
|
73 -0.2421034008E-15
|
|
74 -0.1972511696E+00
|
|
75 0.1141017549E+00
|
|
76 0.1561771177E-15
|
|
77 0.2276350683E-14
|
|
78 0.5058462142E-14
|
|
79 -0.7126386589E-15
|
|
80 -0.1344499707E-15
|
|
81 0.3591530950E+00
|
|
82 0.1091617178E-14
|
|
83 -0.3545990938E-15
|
|
84 -0.3730978808E+00
|
|
85 0.1132678413E-14
|
|
86 -0.5716179389E-15
|
|
87 -0.5610602969E-15
|
|
88 -0.2012161012E-15
|
|
89 -0.1976090230E+00
|
|
90 -0.1144790806E+00
|
|
91 0.4364375461E-14
|
|
92 0.8142789498E-15
|
|
93 0.8441871702E-15
|
|
94 -0.1587520338E-14
|
|
95 -0.6361149602E-01
|
|
96 0.1314295255E-14
|
|
97 0.1567144901E-14
|
|
98 0.1022357881E-15
|
|
99 0.6168392138E-15
|
|
100 -0.6382126376E-01
|
|
101 0.1760578578E-14
|
|
102 -0.1210491051E-14
|
|
103 0.6794696386E-15
|
|
104 0.3204025858E-15
|
|
105 -0.6373390848E-01
|
|
106 -0.1242633274E-14
|
|
107 0.2162107907E-14
|
|
108 0.1247134323E-14
|
|
109 0.2294823760E-15
|
|
110 -0.6361149602E-01
|
|
111 -0.1536004335E-14
|
|
112 0.1923607080E-14
|
|
113 -0.7087930140E-15
|
|
114 -0.1611551861E-16
|
|
115 -0.6382126376E-01
|
|
116 0.2796190816E-14
|
|
117 -0.5190201540E-15
|
|
118 -0.4232736878E-15
|
|
119 -0.2048629737E-14
|
|
120 -0.6373390848E-01
|
|
Sym= 1
|
|
Ene= 0.508172407387878
|
|
Spin= Alpha
|
|
Occup= 5.629025571939760E-003
|
|
1 0.8241461373E-15
|
|
2 0.2521718158E-14
|
|
3 -0.5340025452E-14
|
|
4 -0.6041568911E-15
|
|
5 -0.3163172298E-15
|
|
6 0.4779752834E+00
|
|
7 -0.1304137291E-14
|
|
8 0.1153780263E-14
|
|
9 -0.5605684958E+00
|
|
10 -0.5675677325E-15
|
|
11 -0.4653187961E-15
|
|
12 0.1032885971E-14
|
|
13 -0.9966483406E-15
|
|
14 0.3187237930E-01
|
|
15 -0.2650634535E+00
|
|
16 0.1120238918E-14
|
|
17 -0.7925265356E-15
|
|
18 0.1871499663E-14
|
|
19 0.1498616759E-14
|
|
20 0.1165423107E-14
|
|
21 -0.1659690030E-01
|
|
22 0.4749303798E-15
|
|
23 -0.5266732901E-14
|
|
24 0.2092675499E-01
|
|
25 -0.3626114357E-15
|
|
26 0.2619903123E-15
|
|
27 0.1006216154E-15
|
|
28 0.7890199335E-15
|
|
29 0.1210676162E-01
|
|
30 0.4137491668E-01
|
|
31 0.5147320805E-15
|
|
32 -0.4172211551E-15
|
|
33 -0.3999947737E-14
|
|
34 -0.8980591877E-16
|
|
35 0.1033931317E-14
|
|
36 -0.4933198909E+00
|
|
37 -0.2053719180E-15
|
|
38 -0.2248452254E-14
|
|
39 0.5756022282E+00
|
|
40 -0.4541519943E-15
|
|
41 0.3895460042E-15
|
|
42 0.6460537325E-16
|
|
43 0.1284326445E-15
|
|
44 -0.2512421511E+00
|
|
45 -0.1113325989E+00
|
|
46 0.1491895381E-15
|
|
47 0.8456352713E-15
|
|
48 0.3571149023E-15
|
|
49 -0.1360556669E-15
|
|
50 -0.3143608609E-15
|
|
51 -0.4779752834E+00
|
|
52 0.7978164102E-15
|
|
53 0.3019632310E-15
|
|
54 0.5605684958E+00
|
|
55 0.6809455251E-17
|
|
56 -0.8614589204E-16
|
|
57 0.7933566871E-16
|
|
58 0.4853823171E-15
|
|
59 0.3187237930E-01
|
|
60 -0.2650634535E+00
|
|
61 -0.7056376937E-15
|
|
62 -0.1149851440E-14
|
|
63 0.2715143078E-14
|
|
64 0.9193600008E-15
|
|
65 0.1036923206E-14
|
|
66 0.1659690030E-01
|
|
67 0.7603830701E-17
|
|
68 0.1658127316E-14
|
|
69 -0.2092675499E-01
|
|
70 0.6827942413E-15
|
|
71 -0.3633037176E-15
|
|
72 -0.3194898386E-15
|
|
73 -0.2199195668E-15
|
|
74 0.1210676162E-01
|
|
75 0.4137491668E-01
|
|
76 -0.6869300028E-15
|
|
77 0.8252165023E-15
|
|
78 -0.6301755033E-15
|
|
79 0.5481076055E-15
|
|
80 -0.8192949006E-15
|
|
81 0.4933198909E+00
|
|
82 -0.2292042539E-14
|
|
83 0.3243546132E-14
|
|
84 -0.5756022282E+00
|
|
85 0.1111716293E-15
|
|
86 -0.7409345970E-16
|
|
87 -0.3707796060E-16
|
|
88 -0.2689418178E-15
|
|
89 -0.2512421511E+00
|
|
90 -0.1113325989E+00
|
|
91 0.2381369175E-14
|
|
92 0.7350256301E-15
|
|
93 0.1011776206E-14
|
|
94 -0.2229151481E-16
|
|
95 0.3171040803E-02
|
|
96 0.5516150713E-15
|
|
97 -0.4273835964E-15
|
|
98 0.7427795324E-16
|
|
99 -0.6361798363E-16
|
|
100 0.7957000179E-01
|
|
101 0.1007002398E-15
|
|
102 -0.2949171478E-16
|
|
103 0.4222939886E-15
|
|
104 -0.1965800659E-15
|
|
105 0.7744046500E-01
|
|
106 -0.6451434884E-15
|
|
107 0.5637699894E-15
|
|
108 0.4006246247E-16
|
|
109 -0.4829721080E-15
|
|
110 -0.3171040803E-02
|
|
111 -0.3134023348E-15
|
|
112 -0.1817171858E-15
|
|
113 0.5425070072E-15
|
|
114 0.1064986753E-16
|
|
115 -0.7957000179E-01
|
|
116 0.2921467037E-15
|
|
117 0.7004132674E-15
|
|
118 0.1986683800E-15
|
|
119 0.1787863608E-15
|
|
120 -0.7744046500E-01
|
|
Sym= 1
|
|
Ene= 0.508408332233703
|
|
Spin= Alpha
|
|
Occup= 5.626793805822420E-003
|
|
1 -0.1473042546E-14
|
|
2 -0.3771365344E-14
|
|
3 0.4468693813E-14
|
|
4 -0.3601967778E-15
|
|
5 0.1538958456E-15
|
|
6 -0.2947926927E+00
|
|
7 0.5245206911E-14
|
|
8 0.1112932865E-14
|
|
9 0.3463365957E+00
|
|
10 0.9099099224E-15
|
|
11 -0.4771939573E-15
|
|
12 -0.4327146246E-15
|
|
13 0.8928011631E-15
|
|
14 0.4681328586E-01
|
|
15 0.1644266227E+00
|
|
16 -0.9638929072E-15
|
|
17 -0.1498880135E-14
|
|
18 0.5823181336E-14
|
|
19 -0.9452294429E-15
|
|
20 -0.4309691207E-15
|
|
21 -0.5601214627E+00
|
|
22 0.1993986377E-14
|
|
23 0.2428397228E-14
|
|
24 0.6537108559E+00
|
|
25 0.3127760221E-15
|
|
26 -0.4023058621E-15
|
|
27 0.8953004661E-16
|
|
28 0.9287611185E-16
|
|
29 -0.2724730488E+00
|
|
30 0.1488693658E+00
|
|
31 0.5300177232E-15
|
|
32 0.1003522526E-14
|
|
33 -0.2104938385E-14
|
|
34 0.1184794163E-14
|
|
35 0.4112375627E-15
|
|
36 -0.2659546340E+00
|
|
37 -0.1056840114E-14
|
|
38 0.1874866692E-15
|
|
39 0.3126230649E+00
|
|
40 0.6831844675E-15
|
|
41 -0.7833970215E-15
|
|
42 0.1002138712E-15
|
|
43 0.4886248922E-15
|
|
44 -0.1097605081E+00
|
|
45 -0.1057962785E+00
|
|
46 0.7273281594E-15
|
|
47 0.3312743607E-15
|
|
48 -0.6226441217E-14
|
|
49 -0.3682160676E-15
|
|
50 0.1027975713E-15
|
|
51 0.2947926927E+00
|
|
52 -0.3339206959E-14
|
|
53 -0.3010528524E-14
|
|
54 -0.3463365957E+00
|
|
55 0.1064779183E-14
|
|
56 -0.9505415790E-15
|
|
57 -0.1142360506E-15
|
|
58 -0.4135868006E-15
|
|
59 0.4681328586E-01
|
|
60 0.1644266227E+00
|
|
61 0.5975864556E-15
|
|
62 0.1688199438E-14
|
|
63 0.1710612029E-14
|
|
64 0.1217551863E-14
|
|
65 -0.7059386053E-15
|
|
66 0.5601214627E+00
|
|
67 -0.7630842328E-14
|
|
68 -0.2906845762E-14
|
|
69 -0.6537108559E+00
|
|
70 0.5718497569E-15
|
|
71 0.8435933343E-17
|
|
72 -0.5802867245E-15
|
|
73 -0.5736869925E-15
|
|
74 -0.2724730488E+00
|
|
75 0.1488693658E+00
|
|
76 0.4307706857E-16
|
|
77 -0.5492211383E-15
|
|
78 -0.2586078573E-14
|
|
79 -0.8654107002E-16
|
|
80 -0.9133054740E-15
|
|
81 0.2659546340E+00
|
|
82 0.1721505802E-14
|
|
83 -0.3243729955E-14
|
|
84 -0.3126230649E+00
|
|
85 0.5181884447E-15
|
|
86 -0.3268389250E-15
|
|
87 -0.1913495541E-15
|
|
88 -0.9429967161E-15
|
|
89 -0.1097605081E+00
|
|
90 -0.1057962785E+00
|
|
91 -0.3988286716E-15
|
|
92 -0.6368435385E-15
|
|
93 -0.5837339026E-15
|
|
94 0.5021480697E-15
|
|
95 0.9038597652E-01
|
|
96 0.1164111553E-14
|
|
97 0.3800387919E-15
|
|
98 0.5339769439E-15
|
|
99 0.3764733649E-15
|
|
100 0.4318177337E-01
|
|
101 0.2234110472E-14
|
|
102 -0.3346921645E-14
|
|
103 -0.1350412806E-15
|
|
104 -0.3513506641E-16
|
|
105 -0.4813769815E-01
|
|
106 0.1725020322E-14
|
|
107 0.7917087986E-15
|
|
108 0.8783085103E-15
|
|
109 0.1651517684E-15
|
|
110 -0.9038597652E-01
|
|
111 0.2218170634E-14
|
|
112 0.1106281140E-14
|
|
113 -0.1185912888E-14
|
|
114 -0.5852360400E-15
|
|
115 -0.4318177337E-01
|
|
116 0.9625806732E-15
|
|
117 -0.2184971916E-14
|
|
118 -0.6744025223E-15
|
|
119 -0.1762629346E-15
|
|
120 0.4813769815E-01
|
|
Sym= 1
|
|
Ene= 0.725752870501892
|
|
Spin= Alpha
|
|
Occup= 5.175409820870830E-003
|
|
1 -0.5976506230E-02
|
|
2 -0.2891212030E-01
|
|
3 0.3148001408E-01
|
|
4 -0.2635653543E+00
|
|
5 -0.9522801560E-02
|
|
6 0.1488072934E-15
|
|
7 0.1720745652E+00
|
|
8 0.3408530937E-02
|
|
9 0.3589820761E-15
|
|
10 -0.7168556512E-03
|
|
11 -0.7279460313E-02
|
|
12 0.7996315446E-02
|
|
13 0.1134387963E+00
|
|
14 0.1881170940E-15
|
|
15 -0.4450407378E-15
|
|
16 0.1630414930E+00
|
|
17 0.7737062737E+00
|
|
18 -0.8861738630E+00
|
|
19 -0.2317090924E+00
|
|
20 -0.2659812993E-01
|
|
21 -0.2502413333E-15
|
|
22 0.1466239588E+00
|
|
23 0.1951818859E-01
|
|
24 -0.3231169504E-15
|
|
25 0.1039674303E+00
|
|
26 0.1145069310E+00
|
|
27 -0.2184743499E+00
|
|
28 -0.1088440593E+00
|
|
29 -0.6313721759E-15
|
|
30 0.4201786006E-15
|
|
31 0.1689885712E+00
|
|
32 0.8024645851E+00
|
|
33 -0.9155305008E+00
|
|
34 -0.2307055976E+00
|
|
35 0.1164118331E-01
|
|
36 0.1170847532E-15
|
|
37 0.1465188077E+00
|
|
38 -0.1126243015E-01
|
|
39 0.1006310887E-14
|
|
40 0.1140244491E+00
|
|
41 0.1126362440E+00
|
|
42 -0.2266606817E+00
|
|
43 0.1091416823E+00
|
|
44 0.4738770729E-15
|
|
45 0.7840729312E-15
|
|
46 0.5976506230E-02
|
|
47 0.2891212030E-01
|
|
48 -0.3148001408E-01
|
|
49 -0.2635653543E+00
|
|
50 -0.9522801560E-02
|
|
51 0.1162225088E-14
|
|
52 0.1720745651E+00
|
|
53 0.3408530937E-02
|
|
54 -0.1250027924E-14
|
|
55 0.7168556512E-03
|
|
56 0.7279460313E-02
|
|
57 -0.7996315446E-02
|
|
58 -0.1134387963E+00
|
|
59 0.5000961327E-15
|
|
60 -0.7679008750E-15
|
|
61 -0.1630414930E+00
|
|
62 -0.7737062737E+00
|
|
63 0.8861738630E+00
|
|
64 -0.2317090924E+00
|
|
65 -0.2659812993E-01
|
|
66 0.6773974526E-15
|
|
67 0.1466239588E+00
|
|
68 0.1951818857E-01
|
|
69 0.1038618474E-15
|
|
70 -0.1039674303E+00
|
|
71 -0.1145069310E+00
|
|
72 0.2184743499E+00
|
|
73 0.1088440593E+00
|
|
74 0.4850237716E-16
|
|
75 0.2746255653E-15
|
|
76 -0.1689885712E+00
|
|
77 -0.8024645851E+00
|
|
78 0.9155305008E+00
|
|
79 -0.2307055976E+00
|
|
80 0.1164118330E-01
|
|
81 0.4893649019E-15
|
|
82 0.1465188077E+00
|
|
83 -0.1126243016E-01
|
|
84 -0.5620070970E-15
|
|
85 -0.1140244491E+00
|
|
86 -0.1126362440E+00
|
|
87 0.2266606817E+00
|
|
88 -0.1091416823E+00
|
|
89 -0.2643765478E-15
|
|
90 -0.1539974811E-15
|
|
91 0.1910408815E+00
|
|
92 -0.1912386848E+00
|
|
93 0.5642395336E-01
|
|
94 -0.2083422796E-01
|
|
95 -0.6453612197E-15
|
|
96 0.1983018367E+00
|
|
97 -0.2011999222E+00
|
|
98 0.5747527353E-01
|
|
99 0.2227411073E-01
|
|
100 -0.1930257106E-15
|
|
101 0.4904837709E-02
|
|
102 -0.9863348169E-02
|
|
103 0.1947051420E-01
|
|
104 0.1498935501E-02
|
|
105 0.1679560588E-18
|
|
106 -0.1910408815E+00
|
|
107 0.1912386848E+00
|
|
108 0.5642395336E-01
|
|
109 -0.2083422796E-01
|
|
110 -0.6353137908E-15
|
|
111 -0.1983018367E+00
|
|
112 0.2011999222E+00
|
|
113 0.5747527353E-01
|
|
114 0.2227411074E-01
|
|
115 0.4062940456E-15
|
|
116 -0.4904837709E-02
|
|
117 0.9863348169E-02
|
|
118 0.1947051420E-01
|
|
119 0.1498935501E-02
|
|
120 -0.2335095383E-15
|
|
Sym= 1
|
|
Ene= 0.799043541099954
|
|
Spin= Alpha
|
|
Occup= 5.174097647601030E-003
|
|
1 0.1914531160E+00
|
|
2 0.9087888696E+00
|
|
3 -0.1039393107E+01
|
|
4 -0.8004423946E-02
|
|
5 0.2182942158E+00
|
|
6 0.1877554215E-15
|
|
7 0.5045322408E-02
|
|
8 -0.1374109830E+00
|
|
9 -0.7460687006E-15
|
|
10 0.3527634830E-01
|
|
11 0.2215420273E+00
|
|
12 -0.2568183757E+00
|
|
13 0.3494342610E-02
|
|
14 0.1466884264E-15
|
|
15 0.2081692086E-15
|
|
16 0.1011597640E+00
|
|
17 0.4807276075E+00
|
|
18 -0.5481008614E+00
|
|
19 0.8724911082E-02
|
|
20 0.2544534173E+00
|
|
21 -0.4409207501E-15
|
|
22 -0.1007114910E-01
|
|
23 -0.1630596641E+00
|
|
24 0.8836869031E-15
|
|
25 0.1651145670E+00
|
|
26 -0.2943891695E-01
|
|
27 -0.1356760311E+00
|
|
28 -0.1095394625E-02
|
|
29 0.2155003042E-15
|
|
30 0.1381357065E-15
|
|
31 -0.9083677434E-01
|
|
32 -0.4307217348E+00
|
|
33 0.4956987742E+00
|
|
34 -0.2555658704E-01
|
|
35 0.2535298158E+00
|
|
36 0.3254175433E-15
|
|
37 0.1804272324E-01
|
|
38 -0.1635275778E+00
|
|
39 -0.2409454808E-15
|
|
40 -0.1577258914E+00
|
|
41 0.3587317217E-01
|
|
42 0.1218523371E+00
|
|
43 0.5938808017E-02
|
|
44 -0.2030053091E-15
|
|
45 -0.3762012340E-16
|
|
46 -0.1914531160E+00
|
|
47 -0.9087888696E+00
|
|
48 0.1039393107E+01
|
|
49 -0.8004423968E-02
|
|
50 0.2182942158E+00
|
|
51 0.6263715160E-15
|
|
52 0.5045322469E-02
|
|
53 -0.1374109830E+00
|
|
54 -0.1888524783E-15
|
|
55 -0.3527634830E-01
|
|
56 -0.2215420273E+00
|
|
57 0.2568183757E+00
|
|
58 -0.3494342637E-02
|
|
59 -0.7822473717E-16
|
|
60 -0.4319351104E-15
|
|
61 -0.1011597640E+00
|
|
62 -0.4807276075E+00
|
|
63 0.5481008614E+00
|
|
64 0.8724911072E-02
|
|
65 0.2544534173E+00
|
|
66 -0.3353267197E-15
|
|
67 -0.1007114907E-01
|
|
68 -0.1630596640E+00
|
|
69 0.2054610315E-15
|
|
70 -0.1651145669E+00
|
|
71 0.2943891693E-01
|
|
72 0.1356760311E+00
|
|
73 0.1095394638E-02
|
|
74 -0.3239381716E-15
|
|
75 0.5505736999E-16
|
|
76 0.9083677434E-01
|
|
77 0.4307217348E+00
|
|
78 -0.4956987742E+00
|
|
79 -0.2555658703E-01
|
|
80 0.2535298158E+00
|
|
81 -0.1763490161E-15
|
|
82 0.1804272321E-01
|
|
83 -0.1635275778E+00
|
|
84 0.2506299602E-15
|
|
85 0.1577258914E+00
|
|
86 -0.3587317215E-01
|
|
87 -0.1218523371E+00
|
|
88 -0.5938808003E-02
|
|
89 -0.9607774600E-16
|
|
90 -0.3144566942E-15
|
|
91 0.1159647061E+00
|
|
92 -0.1216890305E+00
|
|
93 0.2286346778E-01
|
|
94 -0.3246773332E-01
|
|
95 0.2330912884E-15
|
|
96 -0.1060789890E+00
|
|
97 0.1046822279E+00
|
|
98 -0.2031675781E-01
|
|
99 -0.3146024220E-01
|
|
100 0.2774821942E-15
|
|
101 -0.2262651065E+00
|
|
102 0.2267950641E+00
|
|
103 0.4621615972E-03
|
|
104 -0.6942138275E-01
|
|
105 -0.2768588394E-15
|
|
106 -0.1159647061E+00
|
|
107 0.1216890305E+00
|
|
108 0.2286346777E-01
|
|
109 -0.3246773333E-01
|
|
110 -0.4143805345E-15
|
|
111 0.1060789890E+00
|
|
112 -0.1046822279E+00
|
|
113 -0.2031675780E-01
|
|
114 -0.3146024221E-01
|
|
115 0.3942505018E-15
|
|
116 0.2262651065E+00
|
|
117 -0.2267950641E+00
|
|
118 0.4621616099E-03
|
|
119 -0.6942138275E-01
|
|
120 0.1979308442E-15
|
|
Sym= 1
|
|
Ene= 0.541194049511444
|
|
Spin= Alpha
|
|
Occup= 4.958742254454290E-003
|
|
1 -0.5724210502E-15
|
|
2 -0.1138370556E-14
|
|
3 0.4331216369E-14
|
|
4 0.4925846329E-15
|
|
5 0.6726269009E-15
|
|
6 -0.5033968079E+00
|
|
7 -0.2723086218E-14
|
|
8 -0.1519361965E-14
|
|
9 0.4327586410E+00
|
|
10 0.2548915926E-15
|
|
11 0.1570687145E-15
|
|
12 -0.4119606462E-15
|
|
13 -0.7371303302E-16
|
|
14 0.2340490688E-03
|
|
15 -0.2078776393E+00
|
|
16 0.5096400877E-15
|
|
17 -0.2031571347E-15
|
|
18 -0.7617802769E-15
|
|
19 -0.3052304845E-15
|
|
20 0.1577106307E-15
|
|
21 -0.4989037709E+00
|
|
22 -0.2534964589E-14
|
|
23 -0.2013615394E-14
|
|
24 0.4271142675E+00
|
|
25 -0.3312336377E-15
|
|
26 0.4034776592E-15
|
|
27 -0.7224421371E-16
|
|
28 0.3534535316E-16
|
|
29 0.1803654461E+00
|
|
30 -0.1027010605E+00
|
|
31 0.4371218687E-15
|
|
32 -0.1517435679E-15
|
|
33 0.5780548912E-16
|
|
34 0.9233634855E-16
|
|
35 -0.5391687077E-15
|
|
36 -0.5024069820E+00
|
|
37 0.1804488684E-14
|
|
38 -0.1233994037E-14
|
|
39 0.4330021488E+00
|
|
40 0.4592090652E-15
|
|
41 -0.4996823242E-15
|
|
42 0.4047371426E-16
|
|
43 0.2908708692E-15
|
|
44 0.1798586216E+00
|
|
45 0.1027210967E+00
|
|
46 0.3318285932E-15
|
|
47 0.8682253082E-15
|
|
48 -0.4513057789E-14
|
|
49 -0.6093606032E-15
|
|
50 -0.6961377757E-15
|
|
51 -0.5033968079E+00
|
|
52 0.7909189296E-15
|
|
53 -0.1151046278E-14
|
|
54 0.4327586410E+00
|
|
55 -0.1650108625E-16
|
|
56 -0.2536146713E-15
|
|
57 0.2701156220E-15
|
|
58 -0.5845007824E-16
|
|
59 -0.2340490688E-03
|
|
60 0.2078776393E+00
|
|
61 -0.1496793398E-16
|
|
62 0.4443777397E-15
|
|
63 0.1852399481E-14
|
|
64 -0.6395980812E-15
|
|
65 0.3485771572E-15
|
|
66 -0.4989037709E+00
|
|
67 -0.1224016656E-14
|
|
68 0.3838695743E-15
|
|
69 0.4271142675E+00
|
|
70 0.2039462368E-15
|
|
71 -0.9336439559E-16
|
|
72 -0.1105818712E-15
|
|
73 0.1332949537E-15
|
|
74 -0.1803654461E+00
|
|
75 0.1027010605E+00
|
|
76 -0.1035592649E-14
|
|
77 -0.2303041771E-14
|
|
78 0.1952645293E-14
|
|
79 -0.3413693518E-15
|
|
80 -0.1189131136E-14
|
|
81 -0.5024069820E+00
|
|
82 0.1136019571E-15
|
|
83 0.2723156836E-14
|
|
84 0.4330021488E+00
|
|
85 0.1401699773E-16
|
|
86 -0.1024176763E-16
|
|
87 -0.3774880179E-17
|
|
88 -0.5466869646E-15
|
|
89 -0.1798586216E+00
|
|
90 -0.1027210967E+00
|
|
91 -0.5983334792E-15
|
|
92 -0.3563985406E-15
|
|
93 -0.2138594911E-15
|
|
94 0.3509714623E-15
|
|
95 -0.4801967567E-01
|
|
96 0.4762424000E-15
|
|
97 -0.1681327177E-15
|
|
98 -0.3222188165E-16
|
|
99 0.1566077657E-15
|
|
100 -0.4754929621E-01
|
|
101 0.3973348412E-15
|
|
102 -0.2378049775E-15
|
|
103 -0.1579963518E-15
|
|
104 -0.5128395164E-15
|
|
105 -0.4809495717E-01
|
|
106 0.7943608669E-15
|
|
107 -0.9009278905E-16
|
|
108 -0.1566747844E-15
|
|
109 0.3353415343E-15
|
|
110 -0.4801967567E-01
|
|
111 0.1504808557E-14
|
|
112 -0.1340218018E-14
|
|
113 -0.7226926141E-15
|
|
114 -0.5842613975E-15
|
|
115 -0.4754929621E-01
|
|
116 0.6498789730E-15
|
|
117 -0.1351618155E-14
|
|
118 0.1973131788E-15
|
|
119 0.7759658670E-15
|
|
120 -0.4809495717E-01
|
|
Sym= 1
|
|
Ene= 0.823405703942033
|
|
Spin= Alpha
|
|
Occup= 4.848147226624330E-003
|
|
1 -0.2352240119E-01
|
|
2 -0.8350970735E-01
|
|
3 0.3052190368E+00
|
|
4 -0.2449923489E+00
|
|
5 -0.3901744787E+00
|
|
6 -0.2618906561E-15
|
|
7 0.2682407075E+00
|
|
8 0.1954126596E+00
|
|
9 -0.2091974887E-15
|
|
10 0.5780652626E-02
|
|
11 -0.8764585309E-01
|
|
12 0.8186488805E-01
|
|
13 0.1602695831E+00
|
|
14 -0.6068330556E-15
|
|
15 -0.3841780803E-15
|
|
16 0.2412007113E-01
|
|
17 0.8528445886E-01
|
|
18 -0.3136630218E+00
|
|
19 -0.4622399413E+00
|
|
20 0.1257987534E-01
|
|
21 -0.5046826030E-16
|
|
22 0.2929967938E+00
|
|
23 0.1090637143E+00
|
|
24 0.1696499591E-16
|
|
25 -0.4294043322E-01
|
|
26 0.1259446949E+00
|
|
27 -0.8300419698E-01
|
|
28 -0.1219807671E+00
|
|
29 -0.2065311314E-15
|
|
30 -0.2726214820E-15
|
|
31 -0.6146688952E-03
|
|
32 -0.1929834066E-02
|
|
33 0.9405992122E-02
|
|
34 -0.2219632115E+00
|
|
35 0.4096306742E+00
|
|
36 0.6727256688E-15
|
|
37 0.2526523227E+00
|
|
38 -0.4392212058E+00
|
|
39 -0.1498087580E-14
|
|
40 -0.2313084882E+00
|
|
41 0.2281582801E+00
|
|
42 0.3150171673E-02
|
|
43 0.1512707948E+00
|
|
44 0.3006627691E-15
|
|
45 -0.2115455747E-15
|
|
46 -0.2352240120E-01
|
|
47 -0.8350970734E-01
|
|
48 0.3052190368E+00
|
|
49 0.2449923489E+00
|
|
50 0.3901744787E+00
|
|
51 -0.9571061819E-15
|
|
52 -0.2682407075E+00
|
|
53 -0.1954126595E+00
|
|
54 0.6934029512E-15
|
|
55 0.5780652627E-02
|
|
56 -0.8764585309E-01
|
|
57 0.8186488806E-01
|
|
58 0.1602695831E+00
|
|
59 -0.2730493353E-15
|
|
60 0.5875972350E-15
|
|
61 0.2412007113E-01
|
|
62 0.8528445885E-01
|
|
63 -0.3136630218E+00
|
|
64 0.4622399413E+00
|
|
65 -0.1257987534E-01
|
|
66 -0.5110401331E-15
|
|
67 -0.2929967938E+00
|
|
68 -0.1090637143E+00
|
|
69 -0.2437307106E-15
|
|
70 -0.4294043321E-01
|
|
71 0.1259446949E+00
|
|
72 -0.8300419698E-01
|
|
73 -0.1219807671E+00
|
|
74 -0.2746877841E-15
|
|
75 0.2849579488E-15
|
|
76 -0.6146688959E-03
|
|
77 -0.1929834056E-02
|
|
78 0.9405992127E-02
|
|
79 0.2219632115E+00
|
|
80 -0.4096306742E+00
|
|
81 -0.1339904327E-15
|
|
82 -0.2526523227E+00
|
|
83 0.4392212058E+00
|
|
84 0.3442996111E-15
|
|
85 -0.2313084882E+00
|
|
86 0.2281582801E+00
|
|
87 0.3150171681E-02
|
|
88 0.1512707948E+00
|
|
89 0.7697740946E-16
|
|
90 0.2859745227E-15
|
|
91 0.9299612128E-01
|
|
92 -0.6778294720E-01
|
|
93 0.5980817540E-01
|
|
94 0.7314694637E-02
|
|
95 0.5409834187E-15
|
|
96 -0.1300497670E-02
|
|
97 0.4285523840E-02
|
|
98 0.3672670786E-01
|
|
99 -0.6647601572E-01
|
|
100 0.5796094910E-15
|
|
101 -0.9321970731E-01
|
|
102 0.6365998947E-01
|
|
103 -0.3988590318E-01
|
|
104 -0.4645423197E-01
|
|
105 0.7168673881E-15
|
|
106 0.9299612128E-01
|
|
107 -0.6778294722E-01
|
|
108 -0.5980817540E-01
|
|
109 -0.7314694639E-02
|
|
110 0.9625827072E-15
|
|
111 -0.1300497675E-02
|
|
112 0.4285523858E-02
|
|
113 -0.3672670787E-01
|
|
114 0.6647601572E-01
|
|
115 -0.2899504875E-15
|
|
116 -0.9321970730E-01
|
|
117 0.6365998946E-01
|
|
118 0.3988590318E-01
|
|
119 0.4645423198E-01
|
|
120 0.2665263439E-15
|
|
Sym= 1
|
|
Ene= 0.778087591292371
|
|
Spin= Alpha
|
|
Occup= 4.847764463455220E-003
|
|
1 -0.1469375436E-01
|
|
2 -0.5230943359E-01
|
|
3 0.1895710508E+00
|
|
4 0.3960331185E+00
|
|
5 -0.2417423259E+00
|
|
6 0.1033754610E-14
|
|
7 -0.4329537359E+00
|
|
8 0.1149256331E+00
|
|
9 -0.7124906824E-15
|
|
10 0.4067208019E-02
|
|
11 -0.5461688371E-01
|
|
12 0.5054948596E-01
|
|
13 -0.2604162069E+00
|
|
14 -0.6697941821E-16
|
|
15 0.4216799847E-15
|
|
16 -0.1348029547E-01
|
|
17 -0.4850276005E-01
|
|
18 0.1714450573E+00
|
|
19 -0.1626148799E-01
|
|
20 -0.4643961210E+00
|
|
21 -0.7936821608E-15
|
|
22 0.1255805233E+00
|
|
23 0.4425212052E+00
|
|
24 0.1146156731E-14
|
|
25 -0.2375366487E+00
|
|
26 0.1914610802E+00
|
|
27 0.4607558290E-01
|
|
28 -0.1082773834E+00
|
|
29 -0.4027779632E-15
|
|
30 -0.3307757085E-15
|
|
31 0.2727889069E-01
|
|
32 0.9627123276E-01
|
|
33 -0.3563191440E+00
|
|
34 -0.4055185329E+00
|
|
35 -0.2177141249E+00
|
|
36 -0.2937824607E-16
|
|
37 0.2054066707E+00
|
|
38 0.9956832886E-01
|
|
39 0.7182038606E-15
|
|
40 0.6834852037E-01
|
|
41 0.2615153596E-01
|
|
42 -0.9450005253E-01
|
|
43 0.5980479519E-01
|
|
44 -0.5785380963E-15
|
|
45 0.2646182625E-15
|
|
46 -0.1469375436E-01
|
|
47 -0.5230943361E-01
|
|
48 0.1895710508E+00
|
|
49 -0.3960331185E+00
|
|
50 0.2417423259E+00
|
|
51 0.7205867631E-15
|
|
52 0.4329537359E+00
|
|
53 -0.1149256332E+00
|
|
54 -0.1525864195E-14
|
|
55 0.4067208018E-02
|
|
56 -0.5461688369E-01
|
|
57 0.5054948595E-01
|
|
58 -0.2604162069E+00
|
|
59 -0.4497673670E-16
|
|
60 -0.5246753123E-15
|
|
61 -0.1348029547E-01
|
|
62 -0.4850276003E-01
|
|
63 0.1714450573E+00
|
|
64 0.1626148799E-01
|
|
65 0.4643961210E+00
|
|
66 -0.2350728582E-15
|
|
67 -0.1255805233E+00
|
|
68 -0.4425212052E+00
|
|
69 0.8730592789E-15
|
|
70 -0.2375366487E+00
|
|
71 0.1914610802E+00
|
|
72 0.4607558292E-01
|
|
73 -0.1082773834E+00
|
|
74 -0.2206033423E-15
|
|
75 -0.2659713701E-15
|
|
76 0.2727889069E-01
|
|
77 0.9627123274E-01
|
|
78 -0.3563191440E+00
|
|
79 0.4055185329E+00
|
|
80 0.2177141249E+00
|
|
81 -0.5473101193E-15
|
|
82 -0.2054066707E+00
|
|
83 -0.9956832885E-01
|
|
84 0.3779537786E-17
|
|
85 0.6834852038E-01
|
|
86 0.2615153596E-01
|
|
87 -0.9450005255E-01
|
|
88 0.5980479520E-01
|
|
89 -0.7907400025E-15
|
|
90 0.4394055895E-15
|
|
91 -0.5279347562E-01
|
|
92 0.3399915937E-01
|
|
93 0.1085715187E-01
|
|
94 0.7083561975E-01
|
|
95 0.5792293515E-15
|
|
96 0.1073995850E+00
|
|
97 -0.7591921077E-01
|
|
98 0.4836444050E-01
|
|
99 0.2546533326E-01
|
|
100 -0.2036613663E-15
|
|
101 -0.5475115654E-01
|
|
102 0.4190616291E-01
|
|
103 0.6489415803E-01
|
|
104 -0.2859995832E-01
|
|
105 0.2518225498E-15
|
|
106 -0.5279347562E-01
|
|
107 0.3399915940E-01
|
|
108 -0.1085715188E-01
|
|
109 -0.7083561975E-01
|
|
110 -0.3224234327E-15
|
|
111 0.1073995850E+00
|
|
112 -0.7591921080E-01
|
|
113 -0.4836444050E-01
|
|
114 -0.2546533326E-01
|
|
115 0.7574112091E-15
|
|
116 -0.5475115655E-01
|
|
117 0.4190616294E-01
|
|
118 -0.6489415803E-01
|
|
119 0.2859995831E-01
|
|
120 -0.5495058756E-15
|
|
Sym= 1
|
|
Ene= 0.496378314020935
|
|
Spin= Alpha
|
|
Occup= 3.901556740358650E-003
|
|
1 0.1377648627E-15
|
|
2 0.3044536309E-16
|
|
3 -0.1470067888E-14
|
|
4 0.2567607836E-15
|
|
5 0.5741004736E-15
|
|
6 0.2117547974E+00
|
|
7 0.9598877800E-15
|
|
8 0.3518316363E-15
|
|
9 -0.4862823691E-01
|
|
10 0.2118202633E-15
|
|
11 -0.3870522326E-15
|
|
12 0.1752319251E-15
|
|
13 -0.3356264293E-15
|
|
14 0.2774586363E-01
|
|
15 0.2470731692E+00
|
|
16 0.1977773785E-15
|
|
17 -0.1088090757E-15
|
|
18 0.2398579899E-14
|
|
19 -0.7152104456E-15
|
|
20 -0.6517661410E-15
|
|
21 -0.9528247125E-01
|
|
22 0.2278498560E-14
|
|
23 0.3196218027E-15
|
|
24 0.2346231712E-01
|
|
25 0.3910490415E-15
|
|
26 -0.3420730089E-15
|
|
27 -0.4897541480E-16
|
|
28 -0.1081285819E-15
|
|
29 -0.8634924455E-01
|
|
30 -0.3682489644E+00
|
|
31 0.2797725798E-15
|
|
32 0.1678926672E-14
|
|
33 -0.4753766073E-14
|
|
34 0.6990538553E-16
|
|
35 0.1898244910E-15
|
|
36 -0.1212417012E+00
|
|
37 -0.2179109199E-14
|
|
38 -0.5271662261E-16
|
|
39 0.2943163381E-01
|
|
40 -0.1828925884E-15
|
|
41 -0.1535562737E-15
|
|
42 0.3364494994E-15
|
|
43 0.6956577173E-16
|
|
44 -0.4693940469E-01
|
|
45 0.3590599218E+00
|
|
46 -0.6563772547E-15
|
|
47 0.1646502410E-14
|
|
48 -0.2121662234E-14
|
|
49 -0.2165830284E-15
|
|
50 -0.1184416817E-14
|
|
51 0.2117547974E+00
|
|
52 -0.3133589880E-14
|
|
53 0.5484980982E-15
|
|
54 -0.4862823691E-01
|
|
55 -0.5081894225E-15
|
|
56 0.3756505495E-15
|
|
57 0.1325389561E-15
|
|
58 0.1709465654E-15
|
|
59 -0.2774586363E-01
|
|
60 -0.2470731692E+00
|
|
61 -0.1542715322E-15
|
|
62 -0.5711993207E-15
|
|
63 0.2690699034E-14
|
|
64 -0.3357514722E-15
|
|
65 -0.1957553332E-15
|
|
66 -0.9528247125E-01
|
|
67 -0.1452767428E-14
|
|
68 -0.1538419394E-14
|
|
69 0.2346231712E-01
|
|
70 0.2634009621E-15
|
|
71 0.5231097387E-16
|
|
72 -0.3157112995E-15
|
|
73 0.7039829772E-16
|
|
74 0.8634924455E-01
|
|
75 0.3682489644E+00
|
|
76 0.7973612489E-15
|
|
77 -0.4202555755E-15
|
|
78 0.5690326933E-15
|
|
79 0.4238015969E-15
|
|
80 -0.2693430111E-15
|
|
81 -0.1212417012E+00
|
|
82 -0.2726149433E-15
|
|
83 -0.1488165298E-14
|
|
84 0.2943163381E-01
|
|
85 0.2598461346E-16
|
|
86 -0.9950608029E-16
|
|
87 0.7352200731E-16
|
|
88 0.4055739297E-16
|
|
89 0.4693940469E-01
|
|
90 -0.3590599218E+00
|
|
91 -0.1039580471E-14
|
|
92 0.1432867932E-14
|
|
93 -0.2718848114E-15
|
|
94 0.8127105763E-16
|
|
95 -0.5145709315E-01
|
|
96 -0.2678572194E-16
|
|
97 -0.3598388348E-15
|
|
98 0.2197500524E-15
|
|
99 -0.2227945616E-15
|
|
100 -0.6556675556E-01
|
|
101 -0.3213273869E-15
|
|
102 0.2059370560E-15
|
|
103 0.4011561198E-15
|
|
104 -0.5729790187E-15
|
|
105 0.1166093855E+00
|
|
106 -0.6840788673E-15
|
|
107 0.5031855496E-15
|
|
108 0.1054652506E-15
|
|
109 0.1591160181E-15
|
|
110 -0.5145709315E-01
|
|
111 0.6208169104E-15
|
|
112 0.2133650980E-15
|
|
113 -0.2161576805E-15
|
|
114 -0.6267721562E-16
|
|
115 -0.6556675556E-01
|
|
116 0.9962274429E-15
|
|
117 -0.6269912008E-15
|
|
118 0.1538091538E-15
|
|
119 0.2001179410E-16
|
|
120 0.1166093855E+00
|
|
Sym= 1
|
|
Ene= 0.495987745428400
|
|
Spin= Alpha
|
|
Occup= 3.900271527759630E-003
|
|
1 0.4082570167E-15
|
|
2 0.7376271996E-15
|
|
3 -0.2794183012E-14
|
|
4 0.1044989705E-14
|
|
5 -0.9978593930E-15
|
|
6 0.1537071946E-01
|
|
7 -0.3015259407E-14
|
|
8 0.3840930067E-15
|
|
9 -0.3910912278E-02
|
|
10 0.2655487114E-15
|
|
11 -0.6840331185E-15
|
|
12 0.4184845812E-15
|
|
13 -0.8238737428E-15
|
|
14 -0.4022033784E+00
|
|
15 0.1690640586E-01
|
|
16 -0.4632375520E-15
|
|
17 0.3179667764E-15
|
|
18 -0.9443707854E-15
|
|
19 0.7631675117E-15
|
|
20 -0.1023900272E-14
|
|
21 -0.1922326149E+00
|
|
22 0.7564225770E-15
|
|
23 -0.1000360668E-14
|
|
24 0.4491838543E-01
|
|
25 0.1749569417E-17
|
|
26 -0.8828332775E-17
|
|
27 0.7078607504E-17
|
|
28 -0.2531329606E-15
|
|
29 0.2815004512E+00
|
|
30 0.4189306871E-01
|
|
31 0.9145950185E-16
|
|
32 0.2460263308E-15
|
|
33 -0.3267566919E-14
|
|
34 -0.6106214655E-15
|
|
35 0.1504169996E-15
|
|
36 0.1772710770E+00
|
|
37 -0.9893126255E-15
|
|
38 -0.1194267005E-14
|
|
39 -0.4143310702E-01
|
|
40 -0.1286051593E-15
|
|
41 -0.1887393686E-15
|
|
42 0.3173434516E-15
|
|
43 -0.3448200279E-15
|
|
44 -0.2906865339E+00
|
|
45 0.9210568002E-01
|
|
46 -0.1480076927E-15
|
|
47 0.9245414499E-15
|
|
48 -0.4232764480E-15
|
|
49 0.6418098914E-15
|
|
50 -0.6432571785E-15
|
|
51 0.1537071946E-01
|
|
52 -0.1992459612E-14
|
|
53 0.9959985270E-15
|
|
54 -0.3910912278E-02
|
|
55 -0.7936131347E-15
|
|
56 0.5128066468E-15
|
|
57 0.2808066155E-15
|
|
58 0.3943607853E-16
|
|
59 0.4022033784E+00
|
|
60 -0.1690640586E-01
|
|
61 -0.4244254898E-15
|
|
62 -0.9906199272E-15
|
|
63 0.4586217881E-14
|
|
64 -0.3576456893E-15
|
|
65 0.3819972446E-15
|
|
66 -0.1922326149E+00
|
|
67 -0.9887294240E-15
|
|
68 0.2987931606E-14
|
|
69 0.4491838543E-01
|
|
70 -0.3203200038E-15
|
|
71 0.4598741875E-15
|
|
72 -0.1395534312E-15
|
|
73 0.2360183351E-15
|
|
74 -0.2815004512E+00
|
|
75 -0.4189306871E-01
|
|
76 0.7298264050E-15
|
|
77 -0.1373352869E-15
|
|
78 -0.4604852121E-15
|
|
79 0.6374629376E-15
|
|
80 0.4262103685E-15
|
|
81 0.1772710770E+00
|
|
82 -0.3414455118E-15
|
|
83 0.2735406351E-14
|
|
84 -0.4143310702E-01
|
|
85 0.6117841651E-15
|
|
86 -0.4179489174E-15
|
|
87 -0.1938353369E-15
|
|
88 0.7244024369E-15
|
|
89 0.2906865339E+00
|
|
90 -0.9210568002E-01
|
|
91 0.6749416879E-15
|
|
92 0.1389577844E-14
|
|
93 0.9073561122E-15
|
|
94 -0.3938388136E-15
|
|
95 -0.1051519860E+00
|
|
96 0.6459450941E-15
|
|
97 -0.1367697279E-14
|
|
98 0.2775342388E-15
|
|
99 -0.1244170332E-15
|
|
100 0.9698984533E-01
|
|
101 -0.8887873280E-15
|
|
102 0.1138461443E-14
|
|
103 0.4425116966E-15
|
|
104 -0.1710659233E-15
|
|
105 0.8104569883E-02
|
|
106 0.4589727615E-15
|
|
107 0.7980462620E-15
|
|
108 -0.3805082928E-15
|
|
109 -0.8157262582E-16
|
|
110 -0.1051519860E+00
|
|
111 -0.1345122929E-14
|
|
112 -0.9254303879E-15
|
|
113 0.4696778653E-15
|
|
114 0.5355276976E-15
|
|
115 0.9698984533E-01
|
|
116 0.1245207891E-14
|
|
117 -0.3819393467E-15
|
|
118 0.6413703467E-15
|
|
119 -0.8152847550E-15
|
|
120 0.8104569883E-02
|
|
Sym= 1
|
|
Ene= 1.24254800718122
|
|
Spin= Alpha
|
|
Occup= 3.354389088834600E-003
|
|
1 0.1494512728E+00
|
|
2 0.7255972962E+00
|
|
3 -0.4774215972E+00
|
|
4 0.7752967608E-01
|
|
5 -0.3837652357E+00
|
|
6 0.6854384477E-15
|
|
7 -0.9873230126E-02
|
|
8 0.6827344593E+00
|
|
9 -0.2406629624E-16
|
|
10 0.4350845026E+00
|
|
11 -0.2519196683E+00
|
|
12 -0.1831648340E+00
|
|
13 0.1876065365E-02
|
|
14 -0.1604134038E-15
|
|
15 0.5998608424E-15
|
|
16 0.9113381758E-01
|
|
17 0.4424342595E+00
|
|
18 -0.2892078093E+00
|
|
19 -0.4808658714E-01
|
|
20 -0.5536064518E+00
|
|
21 0.3972852627E-15
|
|
22 -0.3264386277E+00
|
|
23 0.2560285978E+00
|
|
24 -0.7306443537E-16
|
|
25 -0.3975796782E-01
|
|
26 0.1507992404E+00
|
|
27 -0.1110414680E+00
|
|
28 0.2137991802E+00
|
|
29 -0.3338890691E-15
|
|
30 -0.7993961371E-15
|
|
31 -0.5869850249E-01
|
|
32 -0.2854843464E+00
|
|
33 0.1833023448E+00
|
|
34 0.1585748206E+00
|
|
35 -0.5792493308E+00
|
|
36 -0.1826826773E-15
|
|
37 0.1955003302E+00
|
|
38 0.1916919644E+00
|
|
39 -0.1111760835E-15
|
|
40 0.2108936603E-01
|
|
41 -0.9346201020E-01
|
|
42 0.7237244867E-01
|
|
43 0.1418014304E+00
|
|
44 -0.3250355337E-16
|
|
45 -0.8882753512E-15
|
|
46 -0.1494512728E+00
|
|
47 -0.7255972962E+00
|
|
48 0.4774215972E+00
|
|
49 0.7752967611E-01
|
|
50 -0.3837652357E+00
|
|
51 -0.2576045295E-15
|
|
52 -0.9873230035E-02
|
|
53 0.6827344593E+00
|
|
54 0.2958838624E-15
|
|
55 -0.4350845026E+00
|
|
56 0.2519196683E+00
|
|
57 0.1831648340E+00
|
|
58 -0.1876065329E-02
|
|
59 -0.3899105645E-15
|
|
60 0.5523452246E-15
|
|
61 -0.9113381758E-01
|
|
62 -0.4424342595E+00
|
|
63 0.2892078093E+00
|
|
64 -0.4808658713E-01
|
|
65 -0.5536064518E+00
|
|
66 0.1150546225E-14
|
|
67 -0.3264386277E+00
|
|
68 0.2560285979E+00
|
|
69 -0.1017462853E-14
|
|
70 0.3975796779E-01
|
|
71 -0.1507992404E+00
|
|
72 0.1110414680E+00
|
|
73 -0.2137991802E+00
|
|
74 0.9420260891E-16
|
|
75 -0.2450974022E-15
|
|
76 0.5869850249E-01
|
|
77 0.2854843464E+00
|
|
78 -0.1833023448E+00
|
|
79 0.1585748206E+00
|
|
80 -0.5792493308E+00
|
|
81 -0.4901778836E-16
|
|
82 0.1955003302E+00
|
|
83 0.1916919644E+00
|
|
84 -0.2075114912E-15
|
|
85 -0.2108936600E-01
|
|
86 0.9346201017E-01
|
|
87 -0.7237244867E-01
|
|
88 -0.1418014305E+00
|
|
89 -0.1459001519E-15
|
|
90 0.4577949554E-15
|
|
91 -0.1261108401E+00
|
|
92 0.7733756918E-01
|
|
93 -0.3618019337E-01
|
|
94 0.6440793275E-02
|
|
95 0.5090863282E-15
|
|
96 0.7988961271E-01
|
|
97 -0.4725493589E-01
|
|
98 0.2634938758E-01
|
|
99 -0.1192695336E-02
|
|
100 -0.4760442487E-15
|
|
101 0.2111585125E+00
|
|
102 -0.1249597961E+00
|
|
103 0.1651641671E-02
|
|
104 0.5706857945E-01
|
|
105 0.2244741643E-15
|
|
106 0.1261108401E+00
|
|
107 -0.7733756918E-01
|
|
108 -0.3618019337E-01
|
|
109 0.6440793289E-02
|
|
110 -0.1555828410E-15
|
|
111 -0.7988961271E-01
|
|
112 0.4725493589E-01
|
|
113 0.2634938757E-01
|
|
114 -0.1192695322E-02
|
|
115 -0.1758720784E-15
|
|
116 -0.2111585125E+00
|
|
117 0.1249597961E+00
|
|
118 0.1651641655E-02
|
|
119 0.5706857945E-01
|
|
120 -0.3857617626E-15
|
|
Sym= 1
|
|
Ene= 1.07161610606303
|
|
Spin= Alpha
|
|
Occup= 3.353806648031190E-003
|
|
1 0.1867173932E-01
|
|
2 0.9033754967E-01
|
|
3 -0.6089353404E-01
|
|
4 -0.6262336924E+00
|
|
5 -0.4804818473E-01
|
|
6 0.1246552573E-15
|
|
7 0.7392351548E-01
|
|
8 0.8437097186E-01
|
|
9 0.8468338059E-15
|
|
10 0.5334875055E-01
|
|
11 -0.3118854875E-01
|
|
12 -0.2216020211E-01
|
|
13 -0.1438028628E-01
|
|
14 -0.9669686541E-16
|
|
15 -0.2837182495E-15
|
|
16 -0.1200397341E+00
|
|
17 -0.5830722889E+00
|
|
18 0.3814443839E+00
|
|
19 -0.4583947681E+00
|
|
20 -0.1745512674E+00
|
|
21 0.3823515411E-16
|
|
22 0.4970603896E+00
|
|
23 -0.2344211596E+00
|
|
24 -0.4625908991E-15
|
|
25 0.7122751294E-01
|
|
26 -0.2187503820E+00
|
|
27 0.1475228454E+00
|
|
28 -0.2717261508E+00
|
|
29 -0.1889403430E-15
|
|
30 -0.2824569711E-16
|
|
31 -0.1388420386E+00
|
|
32 -0.6741155635E+00
|
|
33 0.4424186093E+00
|
|
34 -0.4324993045E+00
|
|
35 0.3463519945E-01
|
|
36 -0.3066113761E-15
|
|
37 0.5611176593E+00
|
|
38 0.2905218580E+00
|
|
39 0.5142378614E-15
|
|
40 0.7848280198E-01
|
|
41 -0.2484548424E+00
|
|
42 0.1699720166E+00
|
|
43 0.3154873430E+00
|
|
44 0.2524441472E-15
|
|
45 -0.1630682056E-15
|
|
46 -0.1867173932E-01
|
|
47 -0.9033754967E-01
|
|
48 0.6089353404E-01
|
|
49 -0.6262336924E+00
|
|
50 -0.4804818473E-01
|
|
51 0.7500607468E-16
|
|
52 0.7392351549E-01
|
|
53 0.8437097186E-01
|
|
54 0.3023242673E-15
|
|
55 -0.5334875055E-01
|
|
56 0.3118854875E-01
|
|
57 0.2216020211E-01
|
|
58 0.1438028629E-01
|
|
59 0.2884291718E-15
|
|
60 0.1123052601E-16
|
|
61 0.1200397341E+00
|
|
62 0.5830722889E+00
|
|
63 -0.3814443839E+00
|
|
64 -0.4583947681E+00
|
|
65 -0.1745512674E+00
|
|
66 0.6913453329E-16
|
|
67 0.4970603896E+00
|
|
68 -0.2344211596E+00
|
|
69 0.8878854785E-16
|
|
70 -0.7122751295E-01
|
|
71 0.2187503820E+00
|
|
72 -0.1475228454E+00
|
|
73 0.2717261508E+00
|
|
74 0.5410184610E-15
|
|
75 0.1474581617E-15
|
|
76 0.1388420386E+00
|
|
77 0.6741155635E+00
|
|
78 -0.4424186093E+00
|
|
79 -0.4324993046E+00
|
|
80 0.3463519945E-01
|
|
81 0.6881775923E-16
|
|
82 0.5611176593E+00
|
|
83 0.2905218580E+00
|
|
84 -0.4042611419E-15
|
|
85 -0.7848280198E-01
|
|
86 0.2484548424E+00
|
|
87 -0.1699720166E+00
|
|
88 -0.3154873430E+00
|
|
89 0.5119075277E-15
|
|
90 0.2218790487E-16
|
|
91 0.1679334356E+00
|
|
92 -0.9912841974E-01
|
|
93 0.3522074121E-01
|
|
94 -0.3086939639E-01
|
|
95 -0.4527326693E-15
|
|
96 0.1947725025E+00
|
|
97 -0.1164962892E+00
|
|
98 0.4278157713E-01
|
|
99 0.3190482510E-01
|
|
100 -0.3325534639E-15
|
|
101 0.2646501378E-01
|
|
102 -0.1724021132E-01
|
|
103 -0.1532780539E-01
|
|
104 0.7065462276E-02
|
|
105 0.2015600889E-15
|
|
106 -0.1679334356E+00
|
|
107 0.9912841974E-01
|
|
108 0.3522074121E-01
|
|
109 -0.3086939638E-01
|
|
110 -0.4583150102E-16
|
|
111 -0.1947725025E+00
|
|
112 0.1164962892E+00
|
|
113 0.4278157713E-01
|
|
114 0.3190482511E-01
|
|
115 -0.7792421882E-16
|
|
116 -0.2646501378E-01
|
|
117 0.1724021132E-01
|
|
118 -0.1532780539E-01
|
|
119 0.7065462276E-02
|
|
120 0.7728185558E-17
|
|
Sym= 1
|
|
Ene= 0.684517215180699
|
|
Spin= Alpha
|
|
Occup= 3.158729946986470E-003
|
|
1 -0.9922397636E-15
|
|
2 -0.1925942174E-14
|
|
3 -0.2420519569E-15
|
|
4 0.6680273248E-15
|
|
5 0.3125821240E-15
|
|
6 0.6561581950E+00
|
|
7 0.2554369111E-15
|
|
8 -0.8422490767E-15
|
|
9 -0.7157792232E+00
|
|
10 0.6414558988E-15
|
|
11 -0.4286067485E-15
|
|
12 -0.2128479344E-15
|
|
13 0.9621581634E-16
|
|
14 -0.2076066539E-01
|
|
15 0.3091523083E+00
|
|
16 -0.1888050698E-15
|
|
17 -0.3524697056E-15
|
|
18 0.8966176474E-15
|
|
19 0.2158534712E-15
|
|
20 0.1173419204E-14
|
|
21 0.1174493394E+00
|
|
22 0.6925891579E-15
|
|
23 -0.3038731256E-15
|
|
24 -0.1255499207E+00
|
|
25 0.4531344605E-15
|
|
26 -0.3796520279E-15
|
|
27 -0.7348233317E-16
|
|
28 0.7683220329E-15
|
|
29 -0.7799966337E-01
|
|
30 -0.2498849175E-01
|
|
31 0.4463963515E-15
|
|
32 0.3852773457E-15
|
|
33 -0.1659280691E-14
|
|
34 0.4190327879E-15
|
|
35 0.1526666480E-14
|
|
36 -0.5387499035E+00
|
|
37 -0.1659453645E-14
|
|
38 -0.8765218335E-15
|
|
39 0.5838605437E+00
|
|
40 0.1757661825E-15
|
|
41 0.2806148863E-16
|
|
42 -0.2038277197E-15
|
|
43 0.2815850027E-15
|
|
44 0.2396729094E+00
|
|
45 0.9353469253E-01
|
|
46 0.2629939297E-15
|
|
47 -0.3061394612E-15
|
|
48 0.2486330719E-14
|
|
49 -0.5626911599E-15
|
|
50 -0.4268191286E-16
|
|
51 -0.6561581950E+00
|
|
52 0.5230679256E-15
|
|
53 0.8551185044E-15
|
|
54 0.7157792232E+00
|
|
55 0.1270332622E-14
|
|
56 -0.2437746854E-15
|
|
57 -0.1026556824E-14
|
|
58 -0.2276551713E-15
|
|
59 -0.2076066539E-01
|
|
60 0.3091523083E+00
|
|
61 0.3400208495E-15
|
|
62 0.1237832234E-14
|
|
63 -0.1564749335E-14
|
|
64 0.1272636608E-14
|
|
65 0.8229579775E-15
|
|
66 -0.1174493394E+00
|
|
67 -0.4771843906E-15
|
|
68 -0.1320506768E-14
|
|
69 0.1255499207E+00
|
|
70 0.3138635890E-15
|
|
71 0.7042491324E-16
|
|
72 -0.3842893176E-15
|
|
73 -0.6905125498E-15
|
|
74 -0.7799966337E-01
|
|
75 -0.2498849175E-01
|
|
76 -0.5492487028E-15
|
|
77 -0.7155967411E-15
|
|
78 0.5224642325E-15
|
|
79 0.5898020366E-15
|
|
80 -0.1021124785E-14
|
|
81 0.5387499035E+00
|
|
82 -0.1555844747E-14
|
|
83 0.9312792386E-15
|
|
84 -0.5838605437E+00
|
|
85 0.5528479347E-15
|
|
86 -0.2161834982E-15
|
|
87 -0.3366645611E-15
|
|
88 -0.1047122851E-15
|
|
89 0.2396729094E+00
|
|
90 0.9353469253E-01
|
|
91 0.1787463269E-14
|
|
92 -0.1170727300E-14
|
|
93 0.2697270061E-15
|
|
94 -0.2061627854E-15
|
|
95 0.1731448455E-01
|
|
96 0.8178875747E-15
|
|
97 -0.1012077899E-14
|
|
98 0.4635996843E-15
|
|
99 0.4429322500E-15
|
|
100 -0.8012117926E-01
|
|
101 0.2367473344E-15
|
|
102 -0.5876536034E-15
|
|
103 -0.3988249261E-17
|
|
104 -0.3328165148E-15
|
|
105 -0.9719579286E-01
|
|
106 -0.3691224590E-15
|
|
107 -0.1070802203E-15
|
|
108 0.5124993286E-15
|
|
109 -0.5863505604E-15
|
|
110 -0.1731448455E-01
|
|
111 0.6405019781E-15
|
|
112 0.5715677072E-15
|
|
113 -0.3332903953E-15
|
|
114 -0.2007469270E-15
|
|
115 0.8012117926E-01
|
|
116 0.2093973350E-14
|
|
117 -0.8279025701E-15
|
|
118 -0.4994331743E-15
|
|
119 -0.5881379431E-15
|
|
120 0.9719579286E-01
|
|
Sym= 1
|
|
Ene= 0.685055231379406
|
|
Spin= Alpha
|
|
Occup= 3.156885699856690E-003
|
|
1 0.5769593660E-15
|
|
2 0.1652305269E-14
|
|
3 -0.4453361916E-14
|
|
4 -0.5993252125E-15
|
|
5 0.2986511119E-15
|
|
6 -0.2436913963E+00
|
|
7 0.3170875997E-15
|
|
8 0.7311991051E-16
|
|
9 0.2663856983E+00
|
|
10 -0.1912910090E-15
|
|
11 -0.1382030054E-15
|
|
12 0.3294936606E-15
|
|
13 0.5046536154E-15
|
|
14 -0.5681880445E-01
|
|
15 -0.1146432463E+00
|
|
16 0.9377518968E-16
|
|
17 -0.2233099387E-15
|
|
18 0.1236953510E-14
|
|
19 0.6854018867E-15
|
|
20 -0.1165354781E-14
|
|
21 -0.6899739565E+00
|
|
22 0.1439821751E-15
|
|
23 0.1994324143E-15
|
|
24 0.7491838063E+00
|
|
25 -0.6916834676E-15
|
|
26 0.7502854156E-16
|
|
27 0.6166557293E-15
|
|
28 0.1116318030E-15
|
|
29 0.2762899482E+00
|
|
30 -0.1721719561E+00
|
|
31 0.3849730653E-15
|
|
32 0.1178737837E-14
|
|
33 -0.3279736966E-14
|
|
34 -0.4371467146E-15
|
|
35 0.1289930402E-15
|
|
36 -0.4471833328E+00
|
|
37 -0.2027651243E-14
|
|
38 -0.1209853566E-14
|
|
39 0.4877271329E+00
|
|
40 0.4214023320E-15
|
|
41 -0.6195418000E-15
|
|
42 0.1981377862E-15
|
|
43 0.7236341970E-16
|
|
44 0.1578275510E+00
|
|
45 0.1461319054E+00
|
|
46 -0.6066088025E-15
|
|
47 0.9967570398E-15
|
|
48 0.9924896788E-15
|
|
49 0.3470257854E-15
|
|
50 -0.3013025284E-15
|
|
51 0.2436913963E+00
|
|
52 0.3687325949E-15
|
|
53 0.3974933959E-14
|
|
54 -0.2663856983E+00
|
|
55 0.8201698658E-16
|
|
56 -0.4317654883E-15
|
|
57 0.3497480742E-15
|
|
58 0.4895767330E-15
|
|
59 -0.5681880445E-01
|
|
60 -0.1146432463E+00
|
|
61 0.2464173912E-16
|
|
62 -0.7453798477E-15
|
|
63 -0.4457228371E-14
|
|
64 0.7040291981E-15
|
|
65 0.1295739921E-14
|
|
66 0.6899739565E+00
|
|
67 0.1512018807E-14
|
|
68 -0.3613753586E-14
|
|
69 -0.7491838063E+00
|
|
70 -0.5127905340E-16
|
|
71 -0.3046665451E-15
|
|
72 0.3559463809E-15
|
|
73 0.1741597154E-15
|
|
74 0.2762899482E+00
|
|
75 -0.1721719561E+00
|
|
76 0.1315814061E-14
|
|
77 0.1918463644E-14
|
|
78 0.2872370445E-14
|
|
79 0.8708703995E-15
|
|
80 0.6179650991E-15
|
|
81 0.4471833328E+00
|
|
82 -0.2811285842E-14
|
|
83 -0.3090530214E-14
|
|
84 -0.4877271329E+00
|
|
85 0.4186744793E-15
|
|
86 -0.9895698154E-16
|
|
87 -0.3197190318E-15
|
|
88 0.5670209071E-15
|
|
89 0.1578275510E+00
|
|
90 0.1461319054E+00
|
|
91 0.9881419286E-15
|
|
92 -0.8106629507E-16
|
|
93 0.1064416380E-14
|
|
94 -0.7352390853E-15
|
|
95 -0.1026348681E+00
|
|
96 -0.1841919421E-14
|
|
97 0.3590043702E-15
|
|
98 -0.3734704221E-15
|
|
99 -0.1264395573E-15
|
|
100 -0.6592839836E-01
|
|
101 0.1031941040E-14
|
|
102 0.1247429524E-14
|
|
103 0.3056933898E-16
|
|
104 -0.2976210757E-15
|
|
105 0.3600012957E-01
|
|
106 0.1048324669E-14
|
|
107 -0.2184793483E-14
|
|
108 0.8193300807E-16
|
|
109 0.2973893439E-15
|
|
110 0.1026348681E+00
|
|
111 -0.1192753870E-14
|
|
112 0.2136213868E-14
|
|
113 0.7862353949E-15
|
|
114 0.4466156186E-15
|
|
115 0.6592839836E-01
|
|
116 0.3084914073E-15
|
|
117 0.6339337297E-15
|
|
118 -0.1308541277E-15
|
|
119 -0.3355891513E-15
|
|
120 -0.3600012957E-01
|
|
Sym= 1
|
|
Ene= 0.746904060342848
|
|
Spin= Alpha
|
|
Occup= 2.770018110987440E-003
|
|
1 0.8275089683E-15
|
|
2 0.2322331490E-14
|
|
3 -0.7074681642E-14
|
|
4 -0.7363958204E-15
|
|
5 0.1280793850E-14
|
|
6 0.7680610665E+00
|
|
7 0.8830418326E-15
|
|
8 0.2204344008E-14
|
|
9 -0.9293281512E+00
|
|
10 -0.7887797464E-15
|
|
11 0.2429012168E-15
|
|
12 0.5458777137E-15
|
|
13 0.1478070044E-15
|
|
14 0.2428431096E-01
|
|
15 -0.2872125438E+00
|
|
16 0.2588608653E-15
|
|
17 -0.4237746596E-15
|
|
18 0.6630668094E-14
|
|
19 0.1551432110E-14
|
|
20 0.3205728588E-15
|
|
21 -0.3080218297E+00
|
|
22 -0.3972782402E-15
|
|
23 -0.1965213706E-14
|
|
24 0.3727311924E+00
|
|
25 0.3422136138E-15
|
|
26 0.1512481546E-15
|
|
27 -0.4934610193E-15
|
|
28 0.2300149778E-15
|
|
29 -0.1951578594E+00
|
|
30 -0.1088941852E+00
|
|
31 0.1499185316E-15
|
|
32 0.4202448833E-15
|
|
33 -0.2981343160E-14
|
|
34 0.2334423481E-15
|
|
35 -0.3694789897E-15
|
|
36 -0.4622638481E+00
|
|
37 -0.2666767368E-14
|
|
38 -0.2848913673E-14
|
|
39 0.5586699940E+00
|
|
40 -0.1164897952E-15
|
|
41 -0.1092329849E-15
|
|
42 0.2257221066E-15
|
|
43 0.3795875795E-15
|
|
44 -0.2331700454E+00
|
|
45 0.5898401661E-01
|
|
46 0.4172341356E-15
|
|
47 0.7271030284E-16
|
|
48 0.4802048242E-14
|
|
49 0.5540838697E-15
|
|
50 -0.4837587963E-15
|
|
51 0.7680610665E+00
|
|
52 0.2773378052E-14
|
|
53 0.4460821398E-14
|
|
54 -0.9293281512E+00
|
|
55 -0.5728473778E-16
|
|
56 0.2020237509E-15
|
|
57 -0.1447401760E-15
|
|
58 0.4887742007E-15
|
|
59 -0.2428431096E-01
|
|
60 0.2872125438E+00
|
|
61 -0.1916206109E-15
|
|
62 0.2967072321E-15
|
|
63 -0.4554972177E-14
|
|
64 0.2265993118E-15
|
|
65 0.1081122550E-14
|
|
66 -0.3080218297E+00
|
|
67 0.4126773646E-14
|
|
68 0.1075602783E-14
|
|
69 0.3727311924E+00
|
|
70 0.3709006783E-15
|
|
71 0.1857043982E-15
|
|
72 -0.5566045401E-15
|
|
73 -0.1684344904E-15
|
|
74 0.1951578594E+00
|
|
75 0.1088941852E+00
|
|
76 -0.5875188847E-15
|
|
77 0.1252894421E-14
|
|
78 0.1154147511E-14
|
|
79 -0.4434682835E-15
|
|
80 0.8483942522E-15
|
|
81 -0.4622638481E+00
|
|
82 -0.3207997301E-14
|
|
83 -0.5890356979E-16
|
|
84 0.5586699940E+00
|
|
85 0.4383265611E-15
|
|
86 -0.4439271151E-15
|
|
87 0.5600135659E-17
|
|
88 0.3607249963E-15
|
|
89 0.2331700454E+00
|
|
90 -0.5898401661E-01
|
|
91 0.2972557069E-15
|
|
92 -0.6149852781E-15
|
|
93 0.3887390428E-15
|
|
94 0.1579838604E-15
|
|
95 0.5096084955E-01
|
|
96 -0.1106765496E-14
|
|
97 -0.1101545699E-14
|
|
98 0.1162557521E-15
|
|
99 -0.5171289805E-15
|
|
100 0.7651101986E-01
|
|
101 -0.1655133946E-14
|
|
102 0.2980925581E-14
|
|
103 -0.5003952305E-16
|
|
104 -0.3327603316E-15
|
|
105 -0.1277540539E+00
|
|
106 -0.1098785004E-14
|
|
107 -0.1964672019E-15
|
|
108 -0.2047770039E-15
|
|
109 -0.5379602943E-15
|
|
110 0.5096084955E-01
|
|
111 -0.1891421607E-15
|
|
112 0.6914494814E-15
|
|
113 0.1174308456E-15
|
|
114 0.1099238187E-15
|
|
115 0.7651101986E-01
|
|
116 -0.9242970102E-15
|
|
117 0.2835164744E-15
|
|
118 -0.3202187422E-15
|
|
119 0.4986071506E-15
|
|
120 -0.1277540539E+00
|
|
Sym= 1
|
|
Ene= 0.747644046198793
|
|
Spin= Alpha
|
|
Occup= 2.767584596007740E-003
|
|
1 -0.8836975478E-15
|
|
2 -0.3060808530E-14
|
|
3 0.4191043605E-14
|
|
4 0.4406878402E-16
|
|
5 -0.1923499026E-15
|
|
6 -0.8724919360E-01
|
|
7 -0.1176613805E-15
|
|
8 0.8849917932E-15
|
|
9 0.1057570110E+00
|
|
10 0.4460391886E-15
|
|
11 -0.3034777712E-15
|
|
12 -0.1425604745E-15
|
|
13 -0.6122441155E-15
|
|
14 0.2079399721E+00
|
|
15 0.3359495448E-01
|
|
16 -0.1127692041E-15
|
|
17 0.4302668871E-15
|
|
18 -0.2403585839E-14
|
|
19 -0.1896533918E-15
|
|
20 0.3942320192E-15
|
|
21 0.7119179208E+00
|
|
22 0.1097796002E-15
|
|
23 -0.3427196438E-15
|
|
24 -0.8600567024E+00
|
|
25 0.1001424608E-14
|
|
26 -0.9233670531E-15
|
|
27 -0.7805773892E-16
|
|
28 -0.4514424777E-15
|
|
29 0.1884587163E+00
|
|
30 -0.2044910622E+00
|
|
31 -0.3162066971E-16
|
|
32 0.1413359964E-14
|
|
33 0.1293824769E-14
|
|
34 0.6255416879E-16
|
|
35 -0.4438633850E-17
|
|
36 -0.6193897388E+00
|
|
37 0.2207512675E-14
|
|
38 0.1735009432E-14
|
|
39 0.7494261002E+00
|
|
40 -0.2083170735E-15
|
|
41 0.4343199198E-15
|
|
42 -0.2260023975E-15
|
|
43 -0.7990157054E-15
|
|
44 -0.1388707529E+00
|
|
45 -0.2241173848E+00
|
|
46 -0.1125661147E-14
|
|
47 -0.5592629074E-15
|
|
48 -0.3399596485E-14
|
|
49 0.2330985601E-15
|
|
50 0.1389025167E-14
|
|
51 -0.8724919360E-01
|
|
52 -0.1372276108E-14
|
|
53 -0.3514505564E-14
|
|
54 0.1057570110E+00
|
|
55 -0.1982530278E-15
|
|
56 -0.2700422230E-15
|
|
57 0.4682961650E-15
|
|
58 0.1819994270E-16
|
|
59 -0.2079399721E+00
|
|
60 -0.3359495448E-01
|
|
61 -0.1408214324E-15
|
|
62 -0.1706823400E-14
|
|
63 0.3201928660E-14
|
|
64 -0.7895892997E-16
|
|
65 -0.6163070177E-15
|
|
66 0.7119179208E+00
|
|
67 -0.8843633752E-15
|
|
68 0.9485127439E-16
|
|
69 -0.8600567024E+00
|
|
70 -0.5924879488E-15
|
|
71 0.5846732749E-16
|
|
72 0.5340205392E-15
|
|
73 0.7640162626E-15
|
|
74 -0.1884587163E+00
|
|
75 0.2044910622E+00
|
|
76 0.7844323116E-15
|
|
77 -0.2207339979E-14
|
|
78 0.2248341050E-14
|
|
79 0.7181996798E-15
|
|
80 -0.1780934534E-15
|
|
81 -0.6193897388E+00
|
|
82 -0.2323933893E-15
|
|
83 -0.7896131061E-16
|
|
84 0.7494261002E+00
|
|
85 -0.6251364984E-15
|
|
86 0.8802200815E-15
|
|
87 -0.2550836351E-15
|
|
88 0.2341562898E-15
|
|
89 0.1388707529E+00
|
|
90 0.2241173848E+00
|
|
91 -0.1882252085E-14
|
|
92 0.1565982355E-14
|
|
93 -0.6957434979E-15
|
|
94 0.4993351621E-15
|
|
95 -0.1179492870E+00
|
|
96 0.1039605793E-14
|
|
97 0.1128357377E-15
|
|
98 -0.2497745139E-15
|
|
99 -0.1864238648E-16
|
|
100 0.1033472362E+00
|
|
101 0.1654838670E-14
|
|
102 -0.1549041355E-14
|
|
103 0.3414524427E-15
|
|
104 0.8392731458E-15
|
|
105 0.1490728386E-01
|
|
106 0.1154081276E-14
|
|
107 -0.2815717963E-15
|
|
108 -0.9740044109E-15
|
|
109 0.1329265445E-15
|
|
110 -0.1179492870E+00
|
|
111 0.2689408602E-15
|
|
112 -0.6301516898E-15
|
|
113 0.2659865267E-15
|
|
114 -0.3093303788E-15
|
|
115 0.1033472362E+00
|
|
116 -0.6536550779E-15
|
|
117 -0.2168903220E-16
|
|
118 0.1881980094E-16
|
|
119 0.3611702725E-15
|
|
120 0.1490728386E-01
|
|
Sym= 1
|
|
Ene= 0.851353165707963
|
|
Spin= Alpha
|
|
Occup= 2.301952643514020E-003
|
|
1 -0.4520234849E-15
|
|
2 -0.6350239519E-15
|
|
3 0.8063845517E-15
|
|
4 0.1345811282E-14
|
|
5 0.4375444580E-15
|
|
6 0.4152640210E+00
|
|
7 0.8910822367E-16
|
|
8 -0.3286088410E-15
|
|
9 -0.5317739054E+00
|
|
10 0.2093477321E-15
|
|
11 0.2652952306E-15
|
|
12 -0.4746420253E-15
|
|
13 0.5995343670E-16
|
|
14 -0.1876299901E-03
|
|
15 -0.3012962864E+00
|
|
16 -0.2389098658E-15
|
|
17 -0.8615497329E-15
|
|
18 0.3564836544E-15
|
|
19 -0.1499847894E-14
|
|
20 -0.7889769897E-16
|
|
21 -0.4207263889E+00
|
|
22 0.1942022403E-14
|
|
23 0.2353675543E-14
|
|
24 0.5379127999E+00
|
|
25 0.6674612412E-15
|
|
26 -0.8604661430E-15
|
|
27 0.1930043512E-15
|
|
28 0.1893035078E-15
|
|
29 -0.2618430586E+00
|
|
30 0.1510563311E+00
|
|
31 -0.2483350633E-15
|
|
32 -0.7879151594E-15
|
|
33 0.1968692289E-15
|
|
34 0.1076090903E-15
|
|
35 0.5703725972E-17
|
|
36 0.4186626434E+00
|
|
37 -0.2232063993E-14
|
|
38 0.1973874076E-14
|
|
39 -0.5357822754E+00
|
|
40 -0.8511414117E-15
|
|
41 0.4728081689E-15
|
|
42 0.3783343951E-15
|
|
43 -0.2148423770E-15
|
|
44 0.2617519759E+00
|
|
45 0.1515593077E+00
|
|
46 0.2171681644E-15
|
|
47 0.4843940379E-15
|
|
48 -0.1260337615E-14
|
|
49 -0.2375956902E-15
|
|
50 0.7359306997E-16
|
|
51 -0.4152640210E+00
|
|
52 -0.3857211492E-14
|
|
53 -0.7632357094E-16
|
|
54 0.5317739054E+00
|
|
55 0.2187288568E-16
|
|
56 0.4090456782E-15
|
|
57 -0.4309174680E-15
|
|
58 -0.3335601964E-15
|
|
59 -0.1876299901E-03
|
|
60 -0.3012962864E+00
|
|
61 -0.1012834314E-15
|
|
62 -0.1472721104E-14
|
|
63 0.6130536425E-14
|
|
64 -0.1020788709E-14
|
|
65 0.1948325506E-16
|
|
66 0.4207263889E+00
|
|
67 -0.1914625704E-14
|
|
68 -0.5999234510E-15
|
|
69 -0.5379127999E+00
|
|
70 -0.6306306933E-15
|
|
71 0.5688331315E-15
|
|
72 0.6179735661E-16
|
|
73 0.4813228799E-16
|
|
74 -0.2618430586E+00
|
|
75 0.1510563311E+00
|
|
76 -0.3642284098E-15
|
|
77 -0.6385412139E-15
|
|
78 -0.7236156787E-15
|
|
79 -0.1021918749E-14
|
|
80 0.4260281565E-15
|
|
81 -0.4186626434E+00
|
|
82 0.2762270875E-14
|
|
83 -0.1248527208E-15
|
|
84 0.5357822754E+00
|
|
85 -0.3095448880E-15
|
|
86 -0.1861819431E-15
|
|
87 0.4957279909E-15
|
|
88 -0.4969376895E-15
|
|
89 0.2617519759E+00
|
|
90 0.1515593077E+00
|
|
91 -0.1818546250E-14
|
|
92 0.1017380630E-14
|
|
93 -0.5935462651E-15
|
|
94 -0.2574391110E-15
|
|
95 0.1693325751E+00
|
|
96 0.5046822723E-15
|
|
97 -0.1188157165E-14
|
|
98 0.1649374031E-15
|
|
99 0.5597827319E-15
|
|
100 -0.1694686761E+00
|
|
101 0.7683631879E-15
|
|
102 -0.2372121048E-15
|
|
103 0.1663335216E-15
|
|
104 0.1682719085E-15
|
|
105 0.1696969620E+00
|
|
106 -0.5797699600E-15
|
|
107 0.3853348063E-15
|
|
108 -0.1154632488E-15
|
|
109 0.2695851613E-15
|
|
110 -0.1693325751E+00
|
|
111 0.1553577703E-14
|
|
112 -0.2213067559E-14
|
|
113 -0.5427728652E-15
|
|
114 0.3179923593E-16
|
|
115 0.1694686761E+00
|
|
116 0.9211541725E-15
|
|
117 -0.6863442251E-15
|
|
118 0.1290296916E-15
|
|
119 0.6661217568E-16
|
|
120 -0.1696969620E+00
|
|
Sym= 1
|
|
Ene= 1.28680280236818
|
|
Spin= Alpha
|
|
Occup= 2.250973513384430E-003
|
|
1 -0.1862749838E+00
|
|
2 -0.8429874536E+00
|
|
3 0.1244945940E+01
|
|
4 -0.2523708397E-01
|
|
5 0.3880862654E+00
|
|
6 -0.6670113609E-15
|
|
7 0.6779355219E-01
|
|
8 0.2957609933E+00
|
|
9 0.7822377533E-15
|
|
10 0.7142197012E-01
|
|
11 -0.3355023084E+00
|
|
12 0.2640790982E+00
|
|
13 0.3572672129E-01
|
|
14 -0.2797847855E-15
|
|
15 -0.3628272490E-15
|
|
16 0.6689252259E-01
|
|
17 0.3027001750E+00
|
|
18 -0.4462854560E+00
|
|
19 0.1991760000E+00
|
|
20 0.5999514195E-01
|
|
21 0.6401643314E-15
|
|
22 -0.1073006897E+00
|
|
23 -0.4004295959E+00
|
|
24 -0.9090150131E-15
|
|
25 0.2499085201E+00
|
|
26 -0.1521239666E+00
|
|
27 -0.9778430655E-01
|
|
28 0.3564492318E-01
|
|
29 -0.3896064081E-15
|
|
30 0.3416230310E-16
|
|
31 0.1174513087E+00
|
|
32 0.5316961994E+00
|
|
33 -0.7906501341E+00
|
|
34 0.2753961430E+00
|
|
35 0.1228320990E-01
|
|
36 0.4717271006E-15
|
|
37 -0.3385690159E-02
|
|
38 0.3836840949E+00
|
|
39 -0.7378567922E-15
|
|
40 0.2862971449E+00
|
|
41 -0.1183137709E+00
|
|
42 -0.1679833705E+00
|
|
43 0.3728131978E-01
|
|
44 0.4355871575E-15
|
|
45 0.2641947893E-15
|
|
46 -0.1862749838E+00
|
|
47 -0.8429874536E+00
|
|
48 0.1244945940E+01
|
|
49 0.2523708397E-01
|
|
50 -0.3880862654E+00
|
|
51 -0.5231706397E-15
|
|
52 -0.6779355218E-01
|
|
53 -0.2957609933E+00
|
|
54 0.3161444509E-15
|
|
55 0.7142197012E-01
|
|
56 -0.3355023084E+00
|
|
57 0.2640790982E+00
|
|
58 0.3572672129E-01
|
|
59 -0.3726933494E-16
|
|
60 -0.9358910910E-16
|
|
61 0.6689252259E-01
|
|
62 0.3027001750E+00
|
|
63 -0.4462854560E+00
|
|
64 -0.1991760000E+00
|
|
65 -0.5999514195E-01
|
|
66 -0.1085322499E-14
|
|
67 0.1073006897E+00
|
|
68 0.4004295960E+00
|
|
69 0.3630094489E-15
|
|
70 0.2499085201E+00
|
|
71 -0.1521239666E+00
|
|
72 -0.9778430655E-01
|
|
73 0.3564492318E-01
|
|
74 -0.4325827465E-15
|
|
75 -0.1814931848E-15
|
|
76 0.1174513087E+00
|
|
77 0.5316961994E+00
|
|
78 -0.7906501341E+00
|
|
79 -0.2753961430E+00
|
|
80 -0.1228320990E-01
|
|
81 -0.1039832168E-15
|
|
82 0.3385690162E-02
|
|
83 -0.3836840949E+00
|
|
84 -0.4729064912E-17
|
|
85 0.2862971449E+00
|
|
86 -0.1183137709E+00
|
|
87 -0.1679833705E+00
|
|
88 0.3728131978E-01
|
|
89 0.2886470881E-15
|
|
90 -0.1467833055E-15
|
|
91 0.2581238043E+00
|
|
92 -0.1987153149E+00
|
|
93 -0.1239319721E-01
|
|
94 -0.1134719686E+00
|
|
95 0.3210522216E-15
|
|
96 0.4458412653E+00
|
|
97 -0.3393695025E+00
|
|
98 0.2504533621E-01
|
|
99 0.1157311080E+00
|
|
100 0.9007093351E-15
|
|
101 -0.7074825118E+00
|
|
102 0.5409753127E+00
|
|
103 -0.1699729508E-01
|
|
104 -0.1263992298E+00
|
|
105 0.5242594927E-15
|
|
106 0.2581238043E+00
|
|
107 -0.1987153149E+00
|
|
108 0.1239319721E-01
|
|
109 0.1134719686E+00
|
|
110 0.5795364738E-15
|
|
111 0.4458412653E+00
|
|
112 -0.3393695025E+00
|
|
113 -0.2504533621E-01
|
|
114 -0.1157311080E+00
|
|
115 0.3028440696E-15
|
|
116 -0.7074825118E+00
|
|
117 0.5409753127E+00
|
|
118 0.1699729508E-01
|
|
119 0.1263992298E+00
|
|
120 0.3510687647E-15
|
|
Sym= 1
|
|
Ene= 1.04064628173990
|
|
Spin= Alpha
|
|
Occup= 2.250623697106800E-003
|
|
1 -0.2926307950E-01
|
|
2 -0.1324451218E+00
|
|
3 0.1991864747E+00
|
|
4 0.1614540133E+00
|
|
5 0.5903870264E-01
|
|
6 0.4065417110E-15
|
|
7 -0.4254536645E+00
|
|
8 0.4715188074E-01
|
|
9 -0.4493901842E-15
|
|
10 0.1205682719E-01
|
|
11 -0.5218048444E-01
|
|
12 0.4012346691E-01
|
|
13 -0.2323977882E+00
|
|
14 -0.1899533897E-16
|
|
15 -0.9877611900E-16
|
|
16 0.1750686447E+00
|
|
17 0.7923824134E+00
|
|
18 -0.1174827042E+01
|
|
19 0.2866686967E+00
|
|
20 -0.2328409924E+00
|
|
21 0.2409516411E-15
|
|
22 0.3193638309E+00
|
|
23 -0.8011146365E-02
|
|
24 -0.1219537730E-15
|
|
25 0.1571781809E+00
|
|
26 0.9263148156E-01
|
|
27 -0.2498094523E+00
|
|
28 -0.2345566811E+00
|
|
29 -0.2439637170E-16
|
|
30 -0.6845000048E-16
|
|
31 -0.1462942772E+00
|
|
32 -0.6619721727E+00
|
|
33 0.9772066741E+00
|
|
34 -0.2145842611E+00
|
|
35 -0.2409614072E+00
|
|
36 0.8504206984E-16
|
|
37 -0.3363601441E+00
|
|
38 0.1170575044E+00
|
|
39 -0.4568224124E-15
|
|
40 -0.7474278528E-01
|
|
41 -0.1340165576E+00
|
|
42 0.2087591418E+00
|
|
43 -0.2334064185E+00
|
|
44 0.4880370683E-15
|
|
45 -0.4042528443E-15
|
|
46 -0.2926307950E-01
|
|
47 -0.1324451218E+00
|
|
48 0.1991864748E+00
|
|
49 -0.1614540133E+00
|
|
50 -0.5903870263E-01
|
|
51 -0.5247602723E-15
|
|
52 0.4254536645E+00
|
|
53 -0.4715188071E-01
|
|
54 0.4653108596E-15
|
|
55 0.1205682720E-01
|
|
56 -0.5218048444E-01
|
|
57 0.4012346690E-01
|
|
58 -0.2323977882E+00
|
|
59 -0.9071872818E-16
|
|
60 0.6453923027E-16
|
|
61 0.1750686447E+00
|
|
62 0.7923824134E+00
|
|
63 -0.1174827042E+01
|
|
64 -0.2866686967E+00
|
|
65 0.2328409924E+00
|
|
66 0.2914504247E-15
|
|
67 -0.3193638309E+00
|
|
68 0.8011146353E-02
|
|
69 -0.4618430119E-15
|
|
70 0.1571781809E+00
|
|
71 0.9263148155E-01
|
|
72 -0.2498094522E+00
|
|
73 -0.2345566811E+00
|
|
74 -0.5181815779E-15
|
|
75 0.4884813467E-15
|
|
76 -0.1462942772E+00
|
|
77 -0.6619721727E+00
|
|
78 0.9772066741E+00
|
|
79 0.2145842611E+00
|
|
80 0.2409614072E+00
|
|
81 -0.5501038607E-16
|
|
82 0.3363601440E+00
|
|
83 -0.1170575044E+00
|
|
84 -0.1553037495E-15
|
|
85 -0.7474278528E-01
|
|
86 -0.1340165576E+00
|
|
87 0.2087591418E+00
|
|
88 -0.2334064185E+00
|
|
89 0.1858387842E-15
|
|
90 -0.5643511916E-15
|
|
91 0.6657857483E+00
|
|
92 -0.5080143310E+00
|
|
93 0.1232162413E+00
|
|
94 -0.2418962389E-01
|
|
95 0.1836626972E-17
|
|
96 -0.5576191335E+00
|
|
97 0.4270947839E+00
|
|
98 -0.1211813670E+00
|
|
99 0.1080506694E-01
|
|
100 0.2864515185E-15
|
|
101 -0.1088584897E+00
|
|
102 0.8165201994E-01
|
|
103 0.1111414057E+00
|
|
104 -0.1949083513E-01
|
|
105 0.3363405243E-15
|
|
106 0.6657857483E+00
|
|
107 -0.5080143310E+00
|
|
108 -0.1232162413E+00
|
|
109 0.2418962389E-01
|
|
110 -0.2118820151E-16
|
|
111 -0.5576191335E+00
|
|
112 0.4270947839E+00
|
|
113 0.1211813670E+00
|
|
114 -0.1080506694E-01
|
|
115 0.3455036977E-15
|
|
116 -0.1088584897E+00
|
|
117 0.8165201993E-01
|
|
118 -0.1111414057E+00
|
|
119 0.1949083513E-01
|
|
120 -0.1621107605E-15
|
|
Sym= 1
|
|
Ene= 1.27044446517568
|
|
Spin= Alpha
|
|
Occup= 2.128287750659300E-003
|
|
1 -0.2767544844E-01
|
|
2 -0.1229169072E+00
|
|
3 0.1543717898E+00
|
|
4 -0.6862774464E+00
|
|
5 0.3502483618E-01
|
|
6 -0.7817555502E-15
|
|
7 0.1011562956E+01
|
|
8 -0.2552190060E-01
|
|
9 0.1462276751E-14
|
|
10 0.9572066612E-02
|
|
11 -0.4264210874E-01
|
|
12 0.3307004323E-01
|
|
13 0.5080792301E+00
|
|
14 -0.1778213950E-15
|
|
15 -0.8242715473E-15
|
|
16 -0.1702767005E+00
|
|
17 -0.7539102753E+00
|
|
18 0.9994594267E+00
|
|
19 -0.3060169930E+00
|
|
20 -0.1153413186E+00
|
|
21 0.3556505092E-15
|
|
22 0.3388771785E+00
|
|
23 0.2352017376E+00
|
|
24 -0.1440149483E-14
|
|
25 -0.3229451632E+00
|
|
26 0.1199918138E+00
|
|
27 0.2029533608E+00
|
|
28 0.6647823091E-01
|
|
29 -0.5479078671E-15
|
|
30 0.1853476193E-15
|
|
31 -0.1441681090E+00
|
|
32 -0.6388424519E+00
|
|
33 0.8407780615E+00
|
|
34 -0.3680307086E+00
|
|
35 0.2864313284E+00
|
|
36 0.1550803523E-15
|
|
37 0.4356943533E+00
|
|
38 -0.4833913743E+00
|
|
39 0.4554338341E-16
|
|
40 -0.3957653784E+00
|
|
41 0.2226103404E+00
|
|
42 0.1731550482E+00
|
|
43 0.2431309500E-01
|
|
44 0.8272850175E-16
|
|
45 0.4027205379E-15
|
|
46 0.2767544844E-01
|
|
47 0.1229169072E+00
|
|
48 -0.1543717898E+00
|
|
49 -0.6862774464E+00
|
|
50 0.3502483618E-01
|
|
51 -0.2259077957E-15
|
|
52 0.1011562956E+01
|
|
53 -0.2552190060E-01
|
|
54 0.9647420609E-15
|
|
55 -0.9572066612E-02
|
|
56 0.4264210874E-01
|
|
57 -0.3307004323E-01
|
|
58 -0.5080792301E+00
|
|
59 0.7802995262E-17
|
|
60 -0.1116645639E-15
|
|
61 0.1702767005E+00
|
|
62 0.7539102753E+00
|
|
63 -0.9994594267E+00
|
|
64 -0.3060169930E+00
|
|
65 -0.1153413186E+00
|
|
66 -0.3850205054E-15
|
|
67 0.3388771785E+00
|
|
68 0.2352017376E+00
|
|
69 -0.3178171816E-15
|
|
70 0.3229451632E+00
|
|
71 -0.1199918138E+00
|
|
72 -0.2029533608E+00
|
|
73 -0.6647823091E-01
|
|
74 0.1677998005E-15
|
|
75 0.1818286037E-15
|
|
76 0.1441681090E+00
|
|
77 0.6388424519E+00
|
|
78 -0.8407780615E+00
|
|
79 -0.3680307086E+00
|
|
80 0.2864313284E+00
|
|
81 -0.3772483794E-15
|
|
82 0.4356943533E+00
|
|
83 -0.4833913743E+00
|
|
84 0.8079044205E-16
|
|
85 0.3957653784E+00
|
|
86 -0.2226103404E+00
|
|
87 -0.1731550482E+00
|
|
88 -0.2431309499E-01
|
|
89 0.2923450942E-15
|
|
90 0.2266991532E-15
|
|
91 0.3127672000E+00
|
|
92 -0.1002403754E+00
|
|
93 0.6351938120E-01
|
|
94 0.5074969582E-01
|
|
95 -0.1689214455E-15
|
|
96 0.2589527491E+00
|
|
97 -0.8780703713E-01
|
|
98 0.8463280012E-01
|
|
99 -0.9949412584E-01
|
|
100 -0.2145729908E-15
|
|
101 -0.4517919738E-01
|
|
102 0.9397311950E-02
|
|
103 0.2039722348E+00
|
|
104 -0.4841838976E-02
|
|
105 -0.3863426253E-17
|
|
106 -0.3127672000E+00
|
|
107 0.1002403754E+00
|
|
108 0.6351938120E-01
|
|
109 0.5074969582E-01
|
|
110 0.6901872222E-15
|
|
111 -0.2589527491E+00
|
|
112 0.8780703713E-01
|
|
113 0.8463280012E-01
|
|
114 -0.9949412584E-01
|
|
115 -0.1432349727E-15
|
|
116 0.4517919738E-01
|
|
117 -0.9397311950E-02
|
|
118 0.2039722348E+00
|
|
119 -0.4841838976E-02
|
|
120 0.4321520947E-15
|
|
Sym= 1
|
|
Ene= 1.27019671605315
|
|
Spin= Alpha
|
|
Occup= 2.127624500856190E-003
|
|
1 -0.1821182682E+00
|
|
2 -0.8068883297E+00
|
|
3 0.1062130569E+01
|
|
4 0.1036936244E+00
|
|
5 0.2225027827E+00
|
|
6 -0.1422319895E-14
|
|
7 -0.1515743850E+00
|
|
8 -0.1778015153E+00
|
|
9 0.1081388377E-15
|
|
10 0.6263127090E-01
|
|
11 -0.2804624878E+00
|
|
12 0.2178312179E+00
|
|
13 -0.7687732728E-01
|
|
14 0.1803840648E-15
|
|
15 -0.4175507263E-16
|
|
16 -0.6678438127E-01
|
|
17 -0.2954683608E+00
|
|
18 0.3957333908E+00
|
|
19 0.2531017977E+00
|
|
20 0.5996776061E+00
|
|
21 0.3278012976E-16
|
|
22 -0.4170976649E+00
|
|
23 -0.8563084522E+00
|
|
24 0.7151150427E-15
|
|
25 0.2879878986E+00
|
|
26 -0.3678863043E+00
|
|
27 0.7989848397E-01
|
|
28 0.3028524599E+00
|
|
29 0.5243650176E-15
|
|
30 -0.9187233390E-16
|
|
31 0.1137411814E+00
|
|
32 0.5035358351E+00
|
|
33 -0.6642170189E+00
|
|
34 -0.1504964918E+00
|
|
35 0.5396560800E+00
|
|
36 0.2511114035E-15
|
|
37 0.2964899724E+00
|
|
38 -0.7516880948E+00
|
|
39 -0.1133000508E-14
|
|
40 -0.1802445265E+00
|
|
41 0.3155888647E+00
|
|
42 -0.1353442615E+00
|
|
43 0.3082331853E+00
|
|
44 -0.6547711086E-16
|
|
45 0.4401844969E-15
|
|
46 0.1821182682E+00
|
|
47 0.8068883297E+00
|
|
48 -0.1062130569E+01
|
|
49 0.1036936244E+00
|
|
50 0.2225027827E+00
|
|
51 -0.7504457204E-15
|
|
52 -0.1515743850E+00
|
|
53 -0.1778015153E+00
|
|
54 0.6867841356E-15
|
|
55 -0.6263127090E-01
|
|
56 0.2804624878E+00
|
|
57 -0.2178312179E+00
|
|
58 0.7687732727E-01
|
|
59 0.2318743355E-16
|
|
60 0.1610361228E-15
|
|
61 0.6678438127E-01
|
|
62 0.2954683608E+00
|
|
63 -0.3957333908E+00
|
|
64 0.2531017977E+00
|
|
65 0.5996776061E+00
|
|
66 -0.1941520461E-15
|
|
67 -0.4170976649E+00
|
|
68 -0.8563084522E+00
|
|
69 -0.2929216818E-15
|
|
70 -0.2879878986E+00
|
|
71 0.3678863043E+00
|
|
72 -0.7989848397E-01
|
|
73 -0.3028524599E+00
|
|
74 0.1667354398E-16
|
|
75 -0.3725678406E-15
|
|
76 -0.1137411814E+00
|
|
77 -0.5035358351E+00
|
|
78 0.6642170189E+00
|
|
79 -0.1504964918E+00
|
|
80 0.5396560800E+00
|
|
81 0.2548364017E-15
|
|
82 0.2964899724E+00
|
|
83 -0.7516880948E+00
|
|
84 0.3050052210E-15
|
|
85 0.1802445265E+00
|
|
86 -0.3155888647E+00
|
|
87 0.1353442615E+00
|
|
88 -0.3082331853E+00
|
|
89 -0.3474707380E-15
|
|
90 -0.2677021353E-17
|
|
91 0.1253979675E+00
|
|
92 -0.4610316760E-01
|
|
93 -0.8643849355E-01
|
|
94 -0.1718639990E+00
|
|
95 0.1191890695E-15
|
|
96 -0.2087470348E+00
|
|
97 0.6475291149E-01
|
|
98 0.6322650205E-01
|
|
99 -0.1499248913E+00
|
|
100 0.7790527759E-15
|
|
101 -0.3272838271E+00
|
|
102 0.1064710478E+00
|
|
103 -0.3042232520E-01
|
|
104 -0.3033445540E-01
|
|
105 -0.2272825729E-15
|
|
106 -0.1253979675E+00
|
|
107 0.4610316760E-01
|
|
108 -0.8643849355E-01
|
|
109 -0.1718639991E+00
|
|
110 0.4184466965E-15
|
|
111 0.2087470348E+00
|
|
112 -0.6475291149E-01
|
|
113 0.6322650205E-01
|
|
114 -0.1499248913E+00
|
|
115 -0.5735691073E-16
|
|
116 0.3272838271E+00
|
|
117 -0.1064710478E+00
|
|
118 -0.3042232519E-01
|
|
119 -0.3033445540E-01
|
|
120 0.2372643288E-15
|
|
Sym= 1
|
|
Ene= 1.21067199254078
|
|
Spin= Alpha
|
|
Occup= 1.978697432698430E-003
|
|
1 -0.8897964421E-01
|
|
2 -0.4403654890E+00
|
|
3 -0.5305282788E+00
|
|
4 0.2337025247E-02
|
|
5 0.2585625485E+00
|
|
6 -0.3524501273E-15
|
|
7 -0.1678057012E-02
|
|
8 0.1180643598E+01
|
|
9 0.7468912141E-15
|
|
10 0.3866766046E-01
|
|
11 -0.2521477076E+00
|
|
12 0.2134803132E+00
|
|
13 -0.2122881465E-02
|
|
14 -0.5052222888E-16
|
|
15 -0.3574326596E-16
|
|
16 0.9116069258E-01
|
|
17 0.4498456402E+00
|
|
18 0.5208262878E+00
|
|
19 0.2241770190E+00
|
|
20 -0.1294293414E+00
|
|
21 0.2241628789E-16
|
|
22 0.1023702801E+01
|
|
23 -0.5905081513E+00
|
|
24 -0.2837763625E-15
|
|
25 0.1814489974E+00
|
|
26 0.3406579915E-01
|
|
27 -0.2155147263E+00
|
|
28 -0.1493160842E+00
|
|
29 -0.2514538547E-15
|
|
30 0.1569899621E-15
|
|
31 -0.8971907692E-01
|
|
32 -0.4433384555E+00
|
|
33 -0.5263883687E+00
|
|
34 -0.2222705238E+00
|
|
35 -0.1312439570E+00
|
|
36 -0.7638644323E-15
|
|
37 -0.1024674947E+01
|
|
38 -0.5889023744E+00
|
|
39 0.7265506910E-15
|
|
40 -0.1782740615E+00
|
|
41 -0.3536279753E-01
|
|
42 0.2136367990E+00
|
|
43 -0.1488998958E+00
|
|
44 0.2984716293E-15
|
|
45 -0.1413126591E-15
|
|
46 0.8897964421E-01
|
|
47 0.4403654890E+00
|
|
48 0.5305282788E+00
|
|
49 0.2337025236E-02
|
|
50 0.2585625485E+00
|
|
51 -0.6030006305E-15
|
|
52 -0.1678056971E-02
|
|
53 0.1180643598E+01
|
|
54 0.6965826376E-15
|
|
55 -0.3866766046E-01
|
|
56 0.2521477076E+00
|
|
57 -0.2134803132E+00
|
|
58 0.2122881438E-02
|
|
59 0.1566462032E-15
|
|
60 0.7340816816E-16
|
|
61 -0.9116069258E-01
|
|
62 -0.4498456402E+00
|
|
63 -0.5208262878E+00
|
|
64 0.2241770190E+00
|
|
65 -0.1294293414E+00
|
|
66 -0.1397967352E-15
|
|
67 0.1023702801E+01
|
|
68 -0.5905081513E+00
|
|
69 -0.3561757745E-15
|
|
70 -0.1814489973E+00
|
|
71 -0.3406579917E-01
|
|
72 0.2155147263E+00
|
|
73 0.1493160843E+00
|
|
74 0.1337207585E-15
|
|
75 0.2345030026E-15
|
|
76 0.8971907692E-01
|
|
77 0.4433384555E+00
|
|
78 0.5263883687E+00
|
|
79 -0.2222705238E+00
|
|
80 -0.1312439570E+00
|
|
81 0.8163928999E-17
|
|
82 -0.1024674947E+01
|
|
83 -0.5889023743E+00
|
|
84 0.2755008668E-15
|
|
85 0.1782740615E+00
|
|
86 0.3536279756E-01
|
|
87 -0.2136367990E+00
|
|
88 0.1488998958E+00
|
|
89 0.1918613614E-15
|
|
90 0.6353289579E-16
|
|
91 0.7154726789E+00
|
|
92 -0.2304729789E+00
|
|
93 0.9397906157E-01
|
|
94 -0.5397408403E-01
|
|
95 -0.3130939122E-15
|
|
96 -0.7196170117E+00
|
|
97 0.2339831270E+00
|
|
98 -0.9485749475E-01
|
|
99 -0.5325040255E-01
|
|
100 -0.1451143117E-15
|
|
101 0.7239911845E+00
|
|
102 -0.2393573163E+00
|
|
103 -0.8592608441E-03
|
|
104 0.1086508666E+00
|
|
105 0.1001111902E-15
|
|
106 -0.7154726789E+00
|
|
107 0.2304729789E+00
|
|
108 0.9397906156E-01
|
|
109 -0.5397408404E-01
|
|
110 0.7899313462E-16
|
|
111 0.7196170117E+00
|
|
112 -0.2339831270E+00
|
|
113 -0.9485749474E-01
|
|
114 -0.5325040256E-01
|
|
115 -0.3624241584E-15
|
|
116 -0.7239911845E+00
|
|
117 0.2393573163E+00
|
|
118 -0.8592608271E-03
|
|
119 0.1086508666E+00
|
|
120 -0.1898058511E-15
|
|
Sym= 1
|
|
Ene= 1.46056530873688
|
|
Spin= Alpha
|
|
Occup= 1.771452283838850E-003
|
|
1 0.5764541463E-03
|
|
2 0.2474371603E-02
|
|
3 -0.1751390781E-02
|
|
4 -0.7283633116E+00
|
|
5 -0.3251268229E-03
|
|
6 0.2055327539E-15
|
|
7 0.1005389568E+01
|
|
8 0.2464790830E-03
|
|
9 -0.2762580907E-16
|
|
10 -0.6476826794E-03
|
|
11 0.3848412471E-03
|
|
12 0.2628410088E-03
|
|
13 0.4621065828E+00
|
|
14 -0.1467073254E-15
|
|
15 -0.8509016388E-15
|
|
16 0.9502578765E-03
|
|
17 0.4241796413E-02
|
|
18 -0.2589749134E-02
|
|
19 -0.3631952577E+00
|
|
20 -0.6315810832E+00
|
|
21 0.5328532432E-15
|
|
22 0.5018945482E+00
|
|
23 0.8694101232E+00
|
|
24 -0.1221529659E-14
|
|
25 -0.3477192468E+00
|
|
26 0.3476103433E+00
|
|
27 0.1084352269E-03
|
|
28 -0.2320857654E+00
|
|
29 -0.3011846333E-16
|
|
30 0.1070372945E-15
|
|
31 -0.1792218072E-03
|
|
32 -0.9759569925E-03
|
|
33 0.4201938879E-04
|
|
34 0.3636755878E+00
|
|
35 -0.6314903801E+00
|
|
36 0.2039810436E-16
|
|
37 -0.5034127580E+00
|
|
38 0.8689781274E+00
|
|
39 -0.1339251106E-15
|
|
40 0.3475445183E+00
|
|
41 -0.3481506976E+00
|
|
42 0.6056778391E-03
|
|
43 -0.2311645853E+00
|
|
44 0.6914457885E-15
|
|
45 -0.1792947032E-15
|
|
46 0.5764541425E-03
|
|
47 0.2474371596E-02
|
|
48 -0.1751390859E-02
|
|
49 0.7283633116E+00
|
|
50 0.3251268143E-03
|
|
51 -0.4031998187E-15
|
|
52 -0.1005389568E+01
|
|
53 -0.2464790942E-03
|
|
54 0.5391916361E-15
|
|
55 -0.6476826864E-03
|
|
56 0.3848412421E-03
|
|
57 0.2628410236E-03
|
|
58 0.4621065828E+00
|
|
59 0.3631828905E-15
|
|
60 0.3033167446E-15
|
|
61 0.9502578733E-03
|
|
62 0.4241796397E-02
|
|
63 -0.2589749037E-02
|
|
64 0.3631952577E+00
|
|
65 0.6315810832E+00
|
|
66 -0.2630263552E-15
|
|
67 -0.5018945482E+00
|
|
68 -0.8694101232E+00
|
|
69 0.7122765588E-16
|
|
70 -0.3477192468E+00
|
|
71 0.3476103433E+00
|
|
72 0.1084352157E-03
|
|
73 -0.2320857654E+00
|
|
74 0.1615760178E-15
|
|
75 0.5410235647E-15
|
|
76 -0.1792217983E-03
|
|
77 -0.9759569769E-03
|
|
78 0.4201929200E-04
|
|
79 -0.3636755878E+00
|
|
80 0.6314903801E+00
|
|
81 0.4455678930E-16
|
|
82 0.5034127580E+00
|
|
83 -0.8689781274E+00
|
|
84 -0.9542362162E-16
|
|
85 0.3475445183E+00
|
|
86 -0.3481506976E+00
|
|
87 0.6056778502E-03
|
|
88 -0.2311645853E+00
|
|
89 0.6685544344E-15
|
|
90 -0.3784398174E-15
|
|
91 -0.5035801945E-03
|
|
92 0.1443704936E-02
|
|
93 0.9152649449E-01
|
|
94 0.1585561882E+00
|
|
95 -0.5823736848E-15
|
|
96 -0.1601912055E-02
|
|
97 -0.1072445610E-03
|
|
98 -0.9156828803E-01
|
|
99 0.1583586357E+00
|
|
100 0.1497566534E-15
|
|
101 -0.8348420871E-03
|
|
102 0.8360243185E-03
|
|
103 -0.1825921393E+00
|
|
104 -0.1411911934E-03
|
|
105 0.3389552116E-15
|
|
106 -0.5035801849E-03
|
|
107 0.1443704942E-02
|
|
108 -0.9152649449E-01
|
|
109 -0.1585561882E+00
|
|
110 0.3597830810E-15
|
|
111 -0.1601912051E-02
|
|
112 -0.1072445671E-03
|
|
113 0.9156828803E-01
|
|
114 -0.1583586357E+00
|
|
115 -0.2067403008E-15
|
|
116 -0.8348420872E-03
|
|
117 0.8360243194E-03
|
|
118 0.1825921393E+00
|
|
119 0.1411911946E-03
|
|
120 0.3780139209E-15
|
|
Sym= 1
|
|
Ene= 1.34891035148993
|
|
Spin= Alpha
|
|
Occup= 1.707541051372800E-003
|
|
1 0.1755211646E+00
|
|
2 0.7295786009E+00
|
|
3 -0.8683460822E+00
|
|
4 0.5062648686E-03
|
|
5 -0.3244143757E+00
|
|
6 0.4317321305E-15
|
|
7 0.5386080607E-02
|
|
8 0.6913319338E-01
|
|
9 -0.9813452341E-17
|
|
10 -0.8814135537E-01
|
|
11 -0.2434976588E+00
|
|
12 0.3316389039E+00
|
|
13 -0.8135523580E-03
|
|
14 -0.1608993121E-15
|
|
15 -0.3449862054E-16
|
|
16 0.1742135797E+00
|
|
17 0.7239710069E+00
|
|
18 -0.8491791614E+00
|
|
19 0.2831641517E+00
|
|
20 -0.1633006920E+00
|
|
21 0.7770067273E-15
|
|
22 -0.4012605463E-01
|
|
23 0.2774148278E-01
|
|
24 -0.1203551222E-14
|
|
25 -0.2036122007E+00
|
|
26 -0.1288205042E+00
|
|
27 0.3324326942E+00
|
|
28 0.7718164314E-01
|
|
29 -0.4425139117E-15
|
|
30 -0.2116585962E-15
|
|
31 0.1739740858E+00
|
|
32 0.7224189586E+00
|
|
33 -0.8535325726E+00
|
|
34 0.2823512405E+00
|
|
35 0.1632370173E+00
|
|
36 0.1507990353E-15
|
|
37 -0.4574725073E-01
|
|
38 -0.2227699004E-01
|
|
39 0.3371052746E-15
|
|
40 -0.2041638378E+00
|
|
41 -0.1291993698E+00
|
|
42 0.3333633831E+00
|
|
43 -0.7705706372E-01
|
|
44 0.1788211775E-15
|
|
45 -0.6489079839E-15
|
|
46 0.1755211646E+00
|
|
47 0.7295786009E+00
|
|
48 -0.8683460822E+00
|
|
49 -0.5062648687E-03
|
|
50 0.3244143757E+00
|
|
51 0.7365010676E-16
|
|
52 -0.5386080606E-02
|
|
53 -0.6913319338E-01
|
|
54 -0.4561879424E-15
|
|
55 -0.8814135537E-01
|
|
56 -0.2434976588E+00
|
|
57 0.3316389039E+00
|
|
58 -0.8135523580E-03
|
|
59 -0.9251174798E-16
|
|
60 0.2535572335E-15
|
|
61 0.1742135797E+00
|
|
62 0.7239710069E+00
|
|
63 -0.8491791614E+00
|
|
64 -0.2831641517E+00
|
|
65 0.1633006920E+00
|
|
66 0.1091897843E-16
|
|
67 0.4012605463E-01
|
|
68 -0.2774148278E-01
|
|
69 0.3650436090E-15
|
|
70 -0.2036122007E+00
|
|
71 -0.1288205042E+00
|
|
72 0.3324326942E+00
|
|
73 0.7718164314E-01
|
|
74 -0.1293568396E-15
|
|
75 0.1979472840E-15
|
|
76 0.1739740858E+00
|
|
77 0.7224189586E+00
|
|
78 -0.8535325726E+00
|
|
79 -0.2823512405E+00
|
|
80 -0.1632370173E+00
|
|
81 0.3025255741E-16
|
|
82 0.4574725073E-01
|
|
83 0.2227699004E-01
|
|
84 -0.1352855369E-16
|
|
85 -0.2041638378E+00
|
|
86 -0.1291993698E+00
|
|
87 0.3333633831E+00
|
|
88 -0.7705706372E-01
|
|
89 0.4819914520E-15
|
|
90 -0.6724816263E-16
|
|
91 0.8669698277E+00
|
|
92 -0.4973002536E+00
|
|
93 0.1170096435E+00
|
|
94 -0.6798410379E-01
|
|
95 -0.6921979416E-16
|
|
96 0.8675405060E+00
|
|
97 -0.4987447728E+00
|
|
98 0.1174268499E+00
|
|
99 0.6759612975E-01
|
|
100 -0.5274577002E-16
|
|
101 0.8565335657E+00
|
|
102 -0.4983215597E+00
|
|
103 0.4263519125E-03
|
|
104 0.1339183051E+00
|
|
105 -0.2907289278E-16
|
|
106 0.8669698277E+00
|
|
107 -0.4973002536E+00
|
|
108 -0.1170096435E+00
|
|
109 0.6798410379E-01
|
|
110 -0.2193826753E-15
|
|
111 0.8675405060E+00
|
|
112 -0.4987447728E+00
|
|
113 -0.1174268499E+00
|
|
114 -0.6759612975E-01
|
|
115 -0.2885281666E-15
|
|
116 0.8565335657E+00
|
|
117 -0.4983215597E+00
|
|
118 -0.4263519125E-03
|
|
119 -0.1339183051E+00
|
|
120 -0.8609974312E-16
|
|
Sym= 1
|
|
Ene= 1.59666313856989
|
|
Spin= Alpha
|
|
Occup= 1.389097759081480E-003
|
|
1 0.3652866882E+00
|
|
2 0.1647815892E+01
|
|
3 -0.1633930986E+01
|
|
4 0.9763430122E-01
|
|
5 -0.3231772220E+00
|
|
6 0.1061067806E-15
|
|
7 0.1117042847E+00
|
|
8 0.1138735516E+01
|
|
9 -0.2230115407E-15
|
|
10 0.6384435753E+00
|
|
11 -0.2767843006E+00
|
|
12 -0.3616599085E+00
|
|
13 -0.8424479387E-01
|
|
14 0.1589024344E-15
|
|
15 0.8703449646E-16
|
|
16 -0.5640228694E-01
|
|
17 -0.2542854677E+00
|
|
18 0.2570846939E+00
|
|
19 -0.1728581490E+00
|
|
20 -0.1975152700E+00
|
|
21 -0.4496578845E-16
|
|
22 0.6964988890E-02
|
|
23 -0.3533826927E+00
|
|
24 0.7237879000E-15
|
|
25 -0.1601687006E+00
|
|
26 0.1053335529E+00
|
|
27 0.5483531240E-01
|
|
28 -0.1839981335E+00
|
|
29 0.7474476723E-15
|
|
30 0.2146830439E-15
|
|
31 -0.3085400571E+00
|
|
32 -0.1391833129E+01
|
|
33 0.1380738679E+01
|
|
34 -0.3166630371E+00
|
|
35 0.2937423258E-02
|
|
36 0.3459042728E-15
|
|
37 0.7295775440E+00
|
|
38 0.6385996104E+00
|
|
39 -0.7785118242E-15
|
|
40 -0.6357829863E-01
|
|
41 -0.2412631444E+00
|
|
42 0.3048412434E+00
|
|
43 0.4600412906E+00
|
|
44 -0.1976706922E-15
|
|
45 0.4396309823E-16
|
|
46 0.3652866882E+00
|
|
47 0.1647815892E+01
|
|
48 -0.1633930986E+01
|
|
49 -0.9763430122E-01
|
|
50 0.3231772220E+00
|
|
51 0.6607434006E-15
|
|
52 -0.1117042847E+00
|
|
53 -0.1138735516E+01
|
|
54 0.2313871132E-15
|
|
55 0.6384435753E+00
|
|
56 -0.2767843006E+00
|
|
57 -0.3616599085E+00
|
|
58 -0.8424479387E-01
|
|
59 0.5626664373E-17
|
|
60 -0.6452112984E-16
|
|
61 -0.5640228693E-01
|
|
62 -0.2542854677E+00
|
|
63 0.2570846939E+00
|
|
64 0.1728581490E+00
|
|
65 0.1975152700E+00
|
|
66 0.5231913501E-15
|
|
67 -0.6964988878E-02
|
|
68 0.3533826927E+00
|
|
69 -0.1141824993E-14
|
|
70 -0.1601687006E+00
|
|
71 0.1053335529E+00
|
|
72 0.5483531240E-01
|
|
73 -0.1839981335E+00
|
|
74 0.3071865992E-15
|
|
75 -0.2039314719E-15
|
|
76 -0.3085400571E+00
|
|
77 -0.1391833129E+01
|
|
78 0.1380738679E+01
|
|
79 0.3166630371E+00
|
|
80 -0.2937423259E-02
|
|
81 -0.1467012577E-15
|
|
82 -0.7295775440E+00
|
|
83 -0.6385996104E+00
|
|
84 0.2214720641E-15
|
|
85 -0.6357829863E-01
|
|
86 -0.2412631444E+00
|
|
87 0.3048412434E+00
|
|
88 0.4600412906E+00
|
|
89 -0.2088817099E-15
|
|
90 -0.9637261928E-16
|
|
91 0.5064541570E-01
|
|
92 -0.1864829715E-01
|
|
93 -0.3916321541E-02
|
|
94 -0.3166051239E-01
|
|
95 -0.2097757290E-15
|
|
96 0.2855504261E+00
|
|
97 -0.1370402839E+00
|
|
98 0.5347782928E-01
|
|
99 0.5207647828E-01
|
|
100 -0.1945121392E-15
|
|
101 -0.3502509193E+00
|
|
102 0.1626843171E+00
|
|
103 -0.1083300118E-01
|
|
104 -0.8653269395E-01
|
|
105 -0.3135902394E-15
|
|
106 0.5064541570E-01
|
|
107 -0.1864829715E-01
|
|
108 0.3916321541E-02
|
|
109 0.3166051239E-01
|
|
110 -0.1457452431E-15
|
|
111 0.2855504261E+00
|
|
112 -0.1370402839E+00
|
|
113 -0.5347782928E-01
|
|
114 -0.5207647828E-01
|
|
115 -0.1939430380E-15
|
|
116 -0.3502509193E+00
|
|
117 0.1626843171E+00
|
|
118 0.1083300118E-01
|
|
119 0.8653269395E-01
|
|
120 0.8402321326E-16
|
|
Sym= 1
|
|
Ene= 1.51426678176511
|
|
Spin= Alpha
|
|
Occup= 1.388912214254630E-003
|
|
1 0.1452543464E+00
|
|
2 0.6553982633E+00
|
|
3 -0.6485246466E+00
|
|
4 -0.2423580589E+00
|
|
5 -0.1280001323E+00
|
|
6 -0.1160846429E-15
|
|
7 -0.2824668149E+00
|
|
8 0.4432088593E+00
|
|
9 -0.1069199664E-14
|
|
10 0.2561598092E+00
|
|
11 -0.1114372736E+00
|
|
12 -0.1447227853E+00
|
|
13 0.2118133675E+00
|
|
14 0.2556654442E-15
|
|
15 -0.1363770965E-15
|
|
16 -0.3893700566E+00
|
|
17 -0.1756465640E+01
|
|
18 0.1740683078E+01
|
|
19 -0.2803033197E+00
|
|
20 0.2030282916E+00
|
|
21 -0.3076868777E-15
|
|
22 0.1067337972E+01
|
|
23 -0.5634400167E+00
|
|
24 0.7332238315E-15
|
|
25 0.7650504058E-01
|
|
26 -0.4612450177E+00
|
|
27 0.3847402349E+00
|
|
28 -0.4722614299E+00
|
|
29 0.1003055475E-14
|
|
30 0.1750763311E-15
|
|
31 0.2430942173E+00
|
|
32 0.1096596558E+01
|
|
33 -0.1089360966E+01
|
|
34 0.8489042519E-01
|
|
35 0.2850628674E+00
|
|
36 0.9360270690E-15
|
|
37 -0.7794598940E+00
|
|
38 -0.1727893252E+00
|
|
39 -0.1679303042E-14
|
|
40 -0.1662297006E+00
|
|
41 0.4068738274E+00
|
|
42 -0.2406438080E+00
|
|
43 -0.2169592177E+00
|
|
44 -0.3792724561E-15
|
|
45 0.5545779610E-16
|
|
46 0.1452543464E+00
|
|
47 0.6553982633E+00
|
|
48 -0.6485246466E+00
|
|
49 0.2423580589E+00
|
|
50 0.1280001323E+00
|
|
51 -0.4919614691E-15
|
|
52 0.2824668149E+00
|
|
53 -0.4432088594E+00
|
|
54 0.1126863016E-14
|
|
55 0.2561598092E+00
|
|
56 -0.1114372736E+00
|
|
57 -0.1447227853E+00
|
|
58 0.2118133675E+00
|
|
59 0.3798230408E-16
|
|
60 0.3018562649E-15
|
|
61 -0.3893700566E+00
|
|
62 -0.1756465640E+01
|
|
63 0.1740683079E+01
|
|
64 0.2803033197E+00
|
|
65 -0.2030282916E+00
|
|
66 0.5541025473E-15
|
|
67 -0.1067337972E+01
|
|
68 0.5634400167E+00
|
|
69 -0.1083295825E-14
|
|
70 0.7650504058E-01
|
|
71 -0.4612450177E+00
|
|
72 0.3847402349E+00
|
|
73 -0.4722614299E+00
|
|
74 -0.1269094850E-15
|
|
75 -0.1192520571E-15
|
|
76 0.2430942173E+00
|
|
77 0.1096596558E+01
|
|
78 -0.1089360966E+01
|
|
79 -0.8489042518E-01
|
|
80 -0.2850628674E+00
|
|
81 0.2748397261E-16
|
|
82 0.7794598940E+00
|
|
83 0.1727893253E+00
|
|
84 0.8966965965E-15
|
|
85 -0.1662297006E+00
|
|
86 0.4068738274E+00
|
|
87 -0.2406438080E+00
|
|
88 -0.2169592177E+00
|
|
89 -0.1493653267E-15
|
|
90 -0.4097772717E-15
|
|
91 0.3676291682E+00
|
|
92 -0.1736288217E+00
|
|
93 0.8179534795E-01
|
|
94 -0.4193550066E-01
|
|
95 0.2315780949E-15
|
|
96 -0.2299677104E+00
|
|
97 0.1041164650E+00
|
|
98 -0.6111715540E-01
|
|
99 -0.8293656567E-02
|
|
100 -0.4482716608E-17
|
|
101 -0.1348170901E+00
|
|
102 0.6804758683E-01
|
|
103 0.2741026613E-01
|
|
104 -0.3441832661E-01
|
|
105 -0.4274130749E-15
|
|
106 0.3676291682E+00
|
|
107 -0.1736288217E+00
|
|
108 -0.8179534795E-01
|
|
109 0.4193550066E-01
|
|
110 0.2821650677E-15
|
|
111 -0.2299677104E+00
|
|
112 0.1041164650E+00
|
|
113 0.6111715540E-01
|
|
114 0.8293656567E-02
|
|
115 -0.2589982871E-15
|
|
116 -0.1348170901E+00
|
|
117 0.6804758684E-01
|
|
118 -0.2741026613E-01
|
|
119 0.3441832661E-01
|
|
120 0.3689927434E-15
|
|
Sym= 1
|
|
Ene= 1.30891570379207
|
|
Spin= Alpha
|
|
Occup= 1.320819513791680E-003
|
|
1 -0.2135005700E+00
|
|
2 -0.9321673292E+00
|
|
3 0.4806363042E+00
|
|
4 -0.6149454844E-03
|
|
5 0.7355094663E-01
|
|
6 -0.1644207735E-14
|
|
7 0.1031121790E-02
|
|
8 -0.4379812057E+00
|
|
9 0.8302883673E-15
|
|
10 0.3499077432E+00
|
|
11 -0.2852969523E+00
|
|
12 -0.6461035109E-01
|
|
13 0.7566192089E-03
|
|
14 -0.3014391190E-15
|
|
15 -0.2767142013E-16
|
|
16 -0.2142207002E+00
|
|
17 -0.9352944441E+00
|
|
18 0.4820228775E+00
|
|
19 -0.6652414318E-01
|
|
20 0.3553641366E-01
|
|
21 0.6421913701E-15
|
|
22 0.3731605513E+00
|
|
23 -0.2140553927E+00
|
|
24 -0.7437053036E-15
|
|
25 -0.1272759361E+00
|
|
26 0.1913594958E+00
|
|
27 -0.6408390771E-01
|
|
28 0.3154883826E+00
|
|
29 -0.1426684148E-15
|
|
30 -0.4842966116E-15
|
|
31 -0.2158538273E+00
|
|
32 -0.9425648196E+00
|
|
33 0.4929695690E+00
|
|
34 -0.6525110648E-01
|
|
35 -0.3838020201E-01
|
|
36 -0.2938950236E-15
|
|
37 0.3801238578E+00
|
|
38 0.2208318651E+00
|
|
39 0.2761928502E-15
|
|
40 -0.1260607729E+00
|
|
41 0.1883089032E+00
|
|
42 -0.6224823023E-01
|
|
43 -0.3148838012E+00
|
|
44 0.2982189430E-15
|
|
45 0.3685159748E-15
|
|
46 -0.2135005700E+00
|
|
47 -0.9321673292E+00
|
|
48 0.4806363042E+00
|
|
49 0.6149454845E-03
|
|
50 -0.7355094663E-01
|
|
51 0.3374626461E-15
|
|
52 -0.1031121790E-02
|
|
53 0.4379812057E+00
|
|
54 -0.1573376288E-14
|
|
55 0.3499077432E+00
|
|
56 -0.2852969523E+00
|
|
57 -0.6461035109E-01
|
|
58 0.7566192089E-03
|
|
59 0.5444120290E-17
|
|
60 0.3490445187E-16
|
|
61 -0.2142207002E+00
|
|
62 -0.9352944441E+00
|
|
63 0.4820228775E+00
|
|
64 0.6652414318E-01
|
|
65 -0.3553641366E-01
|
|
66 -0.1295145170E-15
|
|
67 -0.3731605513E+00
|
|
68 0.2140553927E+00
|
|
69 0.5092362269E-15
|
|
70 -0.1272759361E+00
|
|
71 0.1913594958E+00
|
|
72 -0.6408390771E-01
|
|
73 0.3154883826E+00
|
|
74 -0.4423609597E-15
|
|
75 -0.4425963828E-15
|
|
76 -0.2158538273E+00
|
|
77 -0.9425648196E+00
|
|
78 0.4929695690E+00
|
|
79 0.6525110648E-01
|
|
80 0.3838020201E-01
|
|
81 0.8074355520E-16
|
|
82 -0.3801238578E+00
|
|
83 -0.2208318651E+00
|
|
84 -0.8770243144E-16
|
|
85 -0.1260607729E+00
|
|
86 0.1883089032E+00
|
|
87 -0.6224823023E-01
|
|
88 -0.3148838012E+00
|
|
89 -0.8442040560E-15
|
|
90 -0.2568360966E-15
|
|
91 0.9083349458E+00
|
|
92 -0.4951428174E+00
|
|
93 0.8873651949E-01
|
|
94 -0.5103636707E-01
|
|
95 0.5822015662E-15
|
|
96 0.9124954866E+00
|
|
97 -0.4948588188E+00
|
|
98 0.8950587068E-01
|
|
99 0.5190731768E-01
|
|
100 0.5048026780E-15
|
|
101 0.9127697646E+00
|
|
102 -0.4916492281E+00
|
|
103 -0.3721175813E-03
|
|
104 0.1033165642E+00
|
|
105 0.1656841917E-15
|
|
106 0.9083349458E+00
|
|
107 -0.4951428174E+00
|
|
108 -0.8873651949E-01
|
|
109 0.5103636707E-01
|
|
110 0.8466030574E-15
|
|
111 0.9124954866E+00
|
|
112 -0.4948588188E+00
|
|
113 -0.8950587068E-01
|
|
114 -0.5190731768E-01
|
|
115 0.1080837505E-14
|
|
116 0.9127697646E+00
|
|
117 -0.4916492281E+00
|
|
118 0.3721175813E-03
|
|
119 -0.1033165642E+00
|
|
120 0.6554407822E-16
|
|
Sym= 1
|
|
Ene= 1.58903214305342
|
|
Spin= Alpha
|
|
Occup= 1.275371636360940E-003
|
|
1 0.1023494727E-01
|
|
2 0.2638154927E-01
|
|
3 -0.5525920367E+00
|
|
4 0.1985307525E+00
|
|
5 -0.4136050817E+00
|
|
6 0.8835872504E-15
|
|
7 -0.2607657707E+00
|
|
8 -0.4662242626E+00
|
|
9 0.1664765117E-16
|
|
10 0.2647654206E+00
|
|
11 -0.4700345348E+00
|
|
12 0.2052691150E+00
|
|
13 -0.1178859431E+00
|
|
14 0.4535888845E-16
|
|
15 0.4435215725E-15
|
|
16 0.8264481973E-02
|
|
17 0.1909300970E-01
|
|
18 -0.5240530929E+00
|
|
19 0.2181808064E+00
|
|
20 -0.3995048760E+00
|
|
21 -0.1210692636E-15
|
|
22 0.5235926470E+00
|
|
23 0.3954281552E-01
|
|
24 0.5999933996E-15
|
|
25 -0.3770248597E+00
|
|
26 0.1854464365E+00
|
|
27 0.1915785138E+00
|
|
28 0.2740964639E+00
|
|
29 -0.5760397314E-15
|
|
30 -0.7315964133E-15
|
|
31 -0.2913673151E-02
|
|
32 -0.1141141550E-01
|
|
33 0.3955542979E-01
|
|
34 0.1952625114E+00
|
|
35 -0.3843682173E+00
|
|
36 0.3469226959E-15
|
|
37 -0.2976952797E+00
|
|
38 0.4629099365E+00
|
|
39 0.7133639937E-16
|
|
40 0.2143967454E+00
|
|
41 -0.2034057455E+00
|
|
42 -0.1099091071E-01
|
|
43 -0.1133081968E+00
|
|
44 -0.2135323876E-15
|
|
45 -0.7617913681E-16
|
|
46 -0.1023494727E-01
|
|
47 -0.2638154927E-01
|
|
48 0.5525920367E+00
|
|
49 0.1985307524E+00
|
|
50 -0.4136050817E+00
|
|
51 -0.7367400580E-16
|
|
52 -0.2607657707E+00
|
|
53 -0.4662242626E+00
|
|
54 0.2875459409E-16
|
|
55 -0.2647654206E+00
|
|
56 0.4700345348E+00
|
|
57 -0.2052691150E+00
|
|
58 0.1178859431E+00
|
|
59 -0.2365370541E-15
|
|
60 -0.4516159074E-15
|
|
61 -0.8264481973E-02
|
|
62 -0.1909300970E-01
|
|
63 0.5240530929E+00
|
|
64 0.2181808064E+00
|
|
65 -0.3995048760E+00
|
|
66 0.6313561577E-15
|
|
67 0.5235926470E+00
|
|
68 0.3954281553E-01
|
|
69 -0.1146314460E-14
|
|
70 0.3770248597E+00
|
|
71 -0.1854464366E+00
|
|
72 -0.1915785138E+00
|
|
73 -0.2740964639E+00
|
|
74 -0.3482493363E-15
|
|
75 -0.5997139431E-15
|
|
76 0.2913673151E-02
|
|
77 0.1141141550E-01
|
|
78 -0.3955542979E-01
|
|
79 0.1952625114E+00
|
|
80 -0.3843682174E+00
|
|
81 -0.5113987760E-15
|
|
82 -0.2976952797E+00
|
|
83 0.4629099365E+00
|
|
84 -0.2417540956E-16
|
|
85 -0.2143967454E+00
|
|
86 0.2034057455E+00
|
|
87 0.1099091071E-01
|
|
88 0.1133081968E+00
|
|
89 -0.3339566714E-15
|
|
90 0.6917112242E-15
|
|
91 0.1544511416E+01
|
|
92 -0.8565649313E+00
|
|
93 0.1874120180E+00
|
|
94 -0.7931632876E-01
|
|
95 0.3869309389E-15
|
|
96 -0.8832293892E-01
|
|
97 0.4403381187E-01
|
|
98 -0.3162307837E-01
|
|
99 0.3208296496E-01
|
|
100 0.1139313840E-15
|
|
101 -0.1635044077E+01
|
|
102 0.8957841956E+00
|
|
103 -0.1918285935E-01
|
|
104 -0.2135340395E+00
|
|
105 0.9495839395E-16
|
|
106 -0.1544511416E+01
|
|
107 0.8565649313E+00
|
|
108 0.1874120180E+00
|
|
109 -0.7931632877E-01
|
|
110 -0.7377490498E-15
|
|
111 0.8832293892E-01
|
|
112 -0.4403381187E-01
|
|
113 -0.3162307836E-01
|
|
114 0.3208296495E-01
|
|
115 0.1801833006E-15
|
|
116 0.1635044077E+01
|
|
117 -0.8957841956E+00
|
|
118 -0.1918285934E-01
|
|
119 -0.2135340395E+00
|
|
120 -0.4192424009E-15
|
|
Sym= 1
|
|
Ene= 1.36284230872526
|
|
Spin= Alpha
|
|
Occup= 1.275104799997220E-003
|
|
1 0.3194551390E-02
|
|
2 0.4848685993E-02
|
|
3 -0.2824509614E+00
|
|
4 -0.3896383405E+00
|
|
5 -0.2111405962E+00
|
|
6 0.5991212280E-15
|
|
7 0.4924549988E+00
|
|
8 -0.2340242491E+00
|
|
9 0.3051375175E-15
|
|
10 0.1366079268E+00
|
|
11 -0.2410771915E+00
|
|
12 0.1044692647E+00
|
|
13 0.2342667167E+00
|
|
14 -0.3394619154E-15
|
|
15 0.3635187384E-15
|
|
16 -0.7824961755E-02
|
|
17 -0.2292995914E-01
|
|
18 0.3426764551E+00
|
|
19 -0.3975988634E+00
|
|
20 -0.1850299118E+00
|
|
21 0.8141689125E-15
|
|
22 -0.1556835927E-01
|
|
23 0.5424767680E+00
|
|
24 -0.1326928586E-14
|
|
25 0.5930767404E-02
|
|
26 0.1187289897E+00
|
|
27 -0.1246597144E+00
|
|
28 -0.3354726313E+00
|
|
29 -0.1438619381E-15
|
|
30 -0.5050759814E-15
|
|
31 -0.1062661214E-01
|
|
32 -0.2605092001E-01
|
|
33 0.6193200445E+00
|
|
34 -0.4103541696E+00
|
|
35 -0.2154590045E+00
|
|
36 -0.8288584232E-15
|
|
37 -0.4447397672E+00
|
|
38 -0.2721827613E+00
|
|
39 0.1040545343E-14
|
|
40 0.3065666072E+00
|
|
41 -0.7758114199E-01
|
|
42 -0.2289854226E+00
|
|
43 0.4210043210E+00
|
|
44 0.2927070395E-15
|
|
45 -0.1045989082E-14
|
|
46 -0.3194551390E-02
|
|
47 -0.4848685993E-02
|
|
48 0.2824509614E+00
|
|
49 -0.3896383405E+00
|
|
50 -0.2111405962E+00
|
|
51 0.1808283843E-16
|
|
52 0.4924549988E+00
|
|
53 -0.2340242491E+00
|
|
54 -0.6155700479E-15
|
|
55 -0.1366079268E+00
|
|
56 0.2410771915E+00
|
|
57 -0.1044692647E+00
|
|
58 -0.2342667168E+00
|
|
59 -0.1783684598E-16
|
|
60 0.3267001070E-15
|
|
61 0.7824961755E-02
|
|
62 0.2292995914E-01
|
|
63 -0.3426764551E+00
|
|
64 -0.3975988634E+00
|
|
65 -0.1850299119E+00
|
|
66 0.6991016745E-15
|
|
67 -0.1556835927E-01
|
|
68 0.5424767680E+00
|
|
69 -0.1295383338E-15
|
|
70 -0.5930767394E-02
|
|
71 -0.1187289897E+00
|
|
72 0.1246597144E+00
|
|
73 0.3354726313E+00
|
|
74 -0.2383127650E-16
|
|
75 -0.1018143091E-15
|
|
76 0.1062661214E-01
|
|
77 0.2605092001E-01
|
|
78 -0.6193200445E+00
|
|
79 -0.4103541696E+00
|
|
80 -0.2154590045E+00
|
|
81 0.5065631763E-15
|
|
82 -0.4447397672E+00
|
|
83 -0.2721827613E+00
|
|
84 -0.9337605796E-15
|
|
85 -0.3065666072E+00
|
|
86 0.7758114200E-01
|
|
87 0.2289854226E+00
|
|
88 -0.4210043209E+00
|
|
89 0.2628939251E-15
|
|
90 0.3092933838E-16
|
|
91 -0.9942451861E+00
|
|
92 0.5411450416E+00
|
|
93 -0.9432860117E-01
|
|
94 0.9555343111E-01
|
|
95 0.2006228352E-16
|
|
96 -0.1835917609E+01
|
|
97 0.1011164768E+01
|
|
98 -0.2063225501E+00
|
|
99 -0.1224948265E+00
|
|
100 -0.3395871555E-15
|
|
101 -0.8407703829E+00
|
|
102 0.4692111251E+00
|
|
103 0.4046145171E-01
|
|
104 -0.1101742890E+00
|
|
105 0.2063554181E-15
|
|
106 0.9942451861E+00
|
|
107 -0.5411450416E+00
|
|
108 -0.9432860118E-01
|
|
109 0.9555343110E-01
|
|
110 -0.7820897397E-16
|
|
111 0.1835917609E+01
|
|
112 -0.1011164768E+01
|
|
113 -0.2063225501E+00
|
|
114 -0.1224948265E+00
|
|
115 -0.6848058870E-16
|
|
116 0.8407703829E+00
|
|
117 -0.4692111251E+00
|
|
118 0.4046145172E-01
|
|
119 -0.1101742890E+00
|
|
120 -0.1752922730E-15
|
|
Sym= 1
|
|
Ene= 1.11105566122749
|
|
Spin= Alpha
|
|
Occup= 1.181281740013060E-003
|
|
1 0.3662102623E-03
|
|
2 0.1328744647E-02
|
|
3 -0.5055428344E-02
|
|
4 -0.5263662339E+00
|
|
5 0.4904716870E-03
|
|
6 0.2854522180E-15
|
|
7 0.7634486270E+00
|
|
8 0.1277809731E-02
|
|
9 -0.1330802785E-14
|
|
10 -0.1002661669E-02
|
|
11 0.2991103019E-03
|
|
12 0.7035513343E-03
|
|
13 -0.3648468354E+00
|
|
14 0.1244543661E-15
|
|
15 -0.1521026090E-14
|
|
16 0.1217311985E-02
|
|
17 0.5255869835E-02
|
|
18 -0.3363362673E-02
|
|
19 0.2691647574E+00
|
|
20 0.4589720746E+00
|
|
21 -0.6760654905E-15
|
|
22 -0.3757068609E+00
|
|
23 -0.6630944828E+00
|
|
24 0.1709836680E-14
|
|
25 -0.2714804914E+00
|
|
26 0.2699601466E+00
|
|
27 0.1520030051E-02
|
|
28 -0.1766330656E+00
|
|
29 -0.8342385857E-15
|
|
30 -0.5333162429E-15
|
|
31 0.1354120134E-02
|
|
32 0.5526265269E-02
|
|
33 -0.1128905173E-01
|
|
34 0.2683068035E+00
|
|
35 -0.4583512218E+00
|
|
36 0.1571107224E-14
|
|
37 -0.3754730996E+00
|
|
38 0.6626600804E+00
|
|
39 -0.2522120456E-14
|
|
40 -0.2722638074E+00
|
|
41 0.2696102120E+00
|
|
42 0.2653252090E-02
|
|
43 0.1772477061E+00
|
|
44 0.2014690587E-14
|
|
45 0.6635431565E-15
|
|
46 -0.3662102623E-03
|
|
47 -0.1328744647E-02
|
|
48 0.5055428344E-02
|
|
49 -0.5263662339E+00
|
|
50 0.4904716870E-03
|
|
51 0.3933274132E-15
|
|
52 0.7634486270E+00
|
|
53 0.1277809731E-02
|
|
54 0.1129741050E-14
|
|
55 0.1002661669E-02
|
|
56 -0.2991103018E-03
|
|
57 -0.7035513343E-03
|
|
58 0.3648468354E+00
|
|
59 0.1133921087E-14
|
|
60 0.3237311802E-15
|
|
61 -0.1217311985E-02
|
|
62 -0.5255869834E-02
|
|
63 0.3363362673E-02
|
|
64 0.2691647574E+00
|
|
65 0.4589720746E+00
|
|
66 -0.1399493066E-14
|
|
67 -0.3757068609E+00
|
|
68 -0.6630944828E+00
|
|
69 -0.1353919577E-14
|
|
70 0.2714804914E+00
|
|
71 -0.2699601466E+00
|
|
72 -0.1520030051E-02
|
|
73 0.1766330656E+00
|
|
74 -0.2406573709E-15
|
|
75 0.3884101733E-15
|
|
76 -0.1354120134E-02
|
|
77 -0.5526265269E-02
|
|
78 0.1128905173E-01
|
|
79 0.2683068035E+00
|
|
80 -0.4583512218E+00
|
|
81 0.7536413426E-16
|
|
82 -0.3754730996E+00
|
|
83 0.6626600804E+00
|
|
84 0.7556410013E-15
|
|
85 0.2722638074E+00
|
|
86 -0.2696102120E+00
|
|
87 -0.2653252090E-02
|
|
88 -0.1772477061E+00
|
|
89 0.5666344809E-15
|
|
90 0.5370655131E-15
|
|
91 0.1135528047E-01
|
|
92 -0.2516670873E-02
|
|
93 -0.3258044904E-01
|
|
94 -0.6009558177E-01
|
|
95 -0.1260666846E-14
|
|
96 0.1391312366E-01
|
|
97 -0.3454996219E-02
|
|
98 -0.3240676648E-01
|
|
99 0.6013374492E-01
|
|
100 0.2424602216E-14
|
|
101 0.4966264273E-03
|
|
102 -0.3820756451E-03
|
|
103 0.6659347451E-01
|
|
104 0.2014976881E-03
|
|
105 0.1219619620E-14
|
|
106 -0.1135528047E-01
|
|
107 0.2516670873E-02
|
|
108 -0.3258044904E-01
|
|
109 -0.6009558177E-01
|
|
110 0.3696589883E-15
|
|
111 -0.1391312366E-01
|
|
112 0.3454996219E-02
|
|
113 -0.3240676648E-01
|
|
114 0.6013374492E-01
|
|
115 -0.2200647178E-15
|
|
116 -0.4966264274E-03
|
|
117 0.3820756451E-03
|
|
118 0.6659347451E-01
|
|
119 0.2014976881E-03
|
|
120 0.1425771363E-14
|
|
Sym= 1
|
|
Ene= 0.647607167258801
|
|
Spin= Alpha
|
|
Occup= 1.060246977023800E-003
|
|
1 0.8405428268E-16
|
|
2 0.4377949964E-15
|
|
3 0.1863695260E-14
|
|
4 -0.8587592871E-15
|
|
5 0.6627574312E-15
|
|
6 -0.1196221035E+00
|
|
7 0.1589629477E-14
|
|
8 0.1793027992E-15
|
|
9 -0.3869971553E-01
|
|
10 -0.3718895773E-15
|
|
11 0.5681731882E-15
|
|
12 -0.1962839641E-15
|
|
13 0.6859542734E-15
|
|
14 -0.7345582359E+00
|
|
15 0.1038026556E+00
|
|
16 0.4043315510E-15
|
|
17 -0.7993182205E-15
|
|
18 0.6797891317E-15
|
|
19 -0.4334080428E-15
|
|
20 0.1795626174E-15
|
|
21 -0.2414557340E+00
|
|
22 -0.8319304875E-15
|
|
23 0.2354134455E-15
|
|
24 -0.7672647627E-01
|
|
25 -0.6174110736E-15
|
|
26 0.6417119010E-15
|
|
27 -0.2430093327E-16
|
|
28 -0.3422134533E-15
|
|
29 -0.1836985102E+00
|
|
30 0.1002902816E+00
|
|
31 0.4496230299E-15
|
|
32 -0.1241789625E-15
|
|
33 -0.1071224021E-16
|
|
34 0.3080540903E-15
|
|
35 -0.7003941811E-15
|
|
36 -0.1223050529E+00
|
|
37 0.3130211269E-15
|
|
38 0.1073090154E-14
|
|
39 -0.3899983903E-01
|
|
40 0.4092224883E-15
|
|
41 -0.5787159011E-15
|
|
42 0.1694929530E-15
|
|
43 0.2148684947E-15
|
|
44 -0.4568054426E+00
|
|
45 0.5785838640E+00
|
|
46 0.7370730362E-15
|
|
47 0.7182291881E-15
|
|
48 -0.4087449812E-14
|
|
49 -0.5977445223E-15
|
|
50 0.2049255064E-15
|
|
51 0.1196221035E+00
|
|
52 -0.5337576598E-15
|
|
53 -0.1120782895E-15
|
|
54 0.3869971553E-01
|
|
55 0.1240373139E-15
|
|
56 -0.5478237726E-15
|
|
57 0.4237862212E-15
|
|
58 0.3449759461E-15
|
|
59 -0.7345582359E+00
|
|
60 0.1038026556E+00
|
|
61 -0.6773814801E-16
|
|
62 0.3261013070E-15
|
|
63 -0.7946309929E-15
|
|
64 -0.4018916153E-16
|
|
65 0.1078617934E-14
|
|
66 0.2414557340E+00
|
|
67 -0.2357667294E-14
|
|
68 -0.4018974222E-14
|
|
69 0.7672647627E-01
|
|
70 -0.2433439635E-15
|
|
71 0.1813657354E-15
|
|
72 0.6197861624E-16
|
|
73 0.2532177566E-15
|
|
74 -0.1836985102E+00
|
|
75 0.1002902816E+00
|
|
76 -0.7346259832E-15
|
|
77 0.7393036137E-15
|
|
78 0.1150141964E-14
|
|
79 -0.5077304624E-15
|
|
80 0.5779853360E-17
|
|
81 0.1223050529E+00
|
|
82 0.1379850333E-14
|
|
83 -0.2257371583E-14
|
|
84 0.3899983903E-01
|
|
85 0.5424499978E-15
|
|
86 -0.7058262335E-15
|
|
87 0.1633759841E-15
|
|
88 -0.2580920589E-15
|
|
89 -0.4568054426E+00
|
|
90 0.5785838640E+00
|
|
91 0.1241262366E-15
|
|
92 -0.7522514791E-15
|
|
93 0.1298655901E-16
|
|
94 -0.4998174361E-15
|
|
95 -0.2571514827E-01
|
|
96 -0.3923722647E-15
|
|
97 0.1209054509E-14
|
|
98 0.5633111584E-16
|
|
99 0.6881346071E-16
|
|
100 -0.1334707488E-01
|
|
101 0.1319048516E-14
|
|
102 -0.6790909463E-15
|
|
103 -0.2017094610E-15
|
|
104 0.6633290242E-16
|
|
105 0.1221408950E-01
|
|
106 0.7664700469E-15
|
|
107 -0.8579745403E-15
|
|
108 -0.2209529196E-16
|
|
109 0.4625050301E-15
|
|
110 0.2571514827E-01
|
|
111 -0.4302919217E-15
|
|
112 0.5671270355E-15
|
|
113 -0.2329758667E-15
|
|
114 0.3165400718E-15
|
|
115 0.1334707488E-01
|
|
116 -0.1150248792E-14
|
|
117 -0.1153302800E-15
|
|
118 -0.1531519261E-15
|
|
119 0.3755113005E-15
|
|
120 -0.1221408950E-01
|
|
Sym= 1
|
|
Ene= 0.647730491327264
|
|
Spin= Alpha
|
|
Occup= 1.060037681748430E-003
|
|
1 -0.1297065723E-15
|
|
2 -0.3167077292E-15
|
|
3 -0.1802573325E-15
|
|
4 0.2698086431E-15
|
|
5 -0.3242048131E-15
|
|
6 -0.2101811040E+00
|
|
7 -0.1487959147E-14
|
|
8 -0.2078891119E-15
|
|
9 -0.6682140864E-01
|
|
10 0.2364892534E-15
|
|
11 -0.6647016319E-15
|
|
12 0.4282121740E-15
|
|
13 -0.1059664123E-14
|
|
14 0.4182640201E+00
|
|
15 0.1823634561E+00
|
|
16 0.8538427009E-15
|
|
17 -0.2607778454E-15
|
|
18 0.2603059194E-14
|
|
19 -0.3072359709E-15
|
|
20 0.1169500377E-16
|
|
21 -0.1387896611E-02
|
|
22 -0.3866523674E-16
|
|
23 -0.2181238597E-14
|
|
24 -0.1289949948E-03
|
|
25 0.2723276157E-15
|
|
26 0.7655437704E-16
|
|
27 -0.3488820499E-15
|
|
28 -0.1373244277E-15
|
|
29 0.4214858844E+00
|
|
30 0.7326961059E+00
|
|
31 0.3179032671E-15
|
|
32 -0.2147217960E-15
|
|
33 -0.1189497677E-14
|
|
34 0.2959569990E-15
|
|
35 -0.4672179901E-15
|
|
36 0.2084950713E+00
|
|
37 0.1622572640E-15
|
|
38 -0.2549501645E-14
|
|
39 0.6641201801E-01
|
|
40 0.2120940620E-15
|
|
41 -0.9074534098E-16
|
|
42 -0.1213481651E-15
|
|
43 -0.5616597199E-15
|
|
44 -0.5710951133E-01
|
|
45 0.4600344301E+00
|
|
46 -0.1081028722E-15
|
|
47 -0.8364667333E-15
|
|
48 0.2803265543E-16
|
|
49 0.9153743847E-15
|
|
50 -0.8085589594E-15
|
|
51 0.2101811040E+00
|
|
52 0.8893724023E-15
|
|
53 0.8634492452E-15
|
|
54 0.6682140864E-01
|
|
55 -0.6037801258E-15
|
|
56 -0.5040826382E-17
|
|
57 0.6088208689E-15
|
|
58 0.2780437902E-15
|
|
59 0.4182640201E+00
|
|
60 0.1823634561E+00
|
|
61 -0.7584867142E-16
|
|
62 0.1932035782E-15
|
|
63 -0.5120521165E-15
|
|
64 -0.5545536493E-15
|
|
65 0.3810812764E-15
|
|
66 0.1387896611E-02
|
|
67 0.8849694404E-15
|
|
68 0.1510566016E-14
|
|
69 0.1289949948E-03
|
|
70 0.3306214420E-16
|
|
71 0.4610321947E-16
|
|
72 -0.7916516865E-16
|
|
73 0.8928609741E-16
|
|
74 0.4214858844E+00
|
|
75 0.7326961059E+00
|
|
76 -0.1096286515E-14
|
|
77 -0.9118526311E-15
|
|
78 0.7007413843E-15
|
|
79 0.4784096252E-15
|
|
80 -0.1016341342E-14
|
|
81 -0.2084950713E+00
|
|
82 -0.1283902465E-14
|
|
83 0.2153128126E-14
|
|
84 -0.6641201801E-01
|
|
85 -0.2507440286E-15
|
|
86 0.2650941788E-15
|
|
87 -0.1434950670E-16
|
|
88 -0.6849381563E-15
|
|
89 -0.5710951133E-01
|
|
90 0.4600344301E+00
|
|
91 -0.3444650309E-15
|
|
92 0.2477375518E-15
|
|
93 -0.1254037398E-15
|
|
94 0.5526662012E-15
|
|
95 -0.6571300263E-03
|
|
96 0.6489536547E-16
|
|
97 -0.6076585721E-15
|
|
98 -0.8775508681E-16
|
|
99 -0.3221476020E-15
|
|
100 0.2182856729E-01
|
|
101 0.8319939822E-16
|
|
102 0.5899967404E-15
|
|
103 0.1503317487E-15
|
|
104 -0.3044094030E-15
|
|
105 0.2262947691E-01
|
|
106 0.8359424317E-15
|
|
107 -0.3194015031E-15
|
|
108 -0.1484018701E-15
|
|
109 0.5214916984E-16
|
|
110 0.6571300263E-03
|
|
111 0.1571310849E-14
|
|
112 -0.1443642315E-14
|
|
113 -0.9162273379E-16
|
|
114 -0.3566416821E-15
|
|
115 -0.2182856729E-01
|
|
116 0.1390120416E-14
|
|
117 -0.1001022170E-14
|
|
118 0.4627194413E-15
|
|
119 0.9659136712E-16
|
|
120 -0.2262947691E-01
|
|
Sym= 1
|
|
Ene= 0.770843999364750
|
|
Spin= Alpha
|
|
Occup= 9.881811786746980E-004
|
|
1 -0.1984552622E-15
|
|
2 0.4161527987E-15
|
|
3 0.8506167914E-16
|
|
4 0.1550863898E-14
|
|
5 0.3627788281E-15
|
|
6 -0.2689256529E+00
|
|
7 0.6048572024E-15
|
|
8 -0.6603279860E-15
|
|
9 0.1301660463E+01
|
|
10 0.3593160314E-15
|
|
11 0.9693993753E-16
|
|
12 -0.4562561740E-15
|
|
13 -0.1811882027E-15
|
|
14 0.1341302827E-01
|
|
15 -0.4161441334E+00
|
|
16 -0.1162149360E-14
|
|
17 -0.1248740665E-14
|
|
18 0.2574333453E-14
|
|
19 -0.7936344012E-15
|
|
20 -0.3313387950E-15
|
|
21 0.1262908893E+00
|
|
22 0.2140677800E-14
|
|
23 0.1331530248E-15
|
|
24 -0.6098793342E+00
|
|
25 0.7053428231E-16
|
|
26 0.5788880603E-16
|
|
27 -0.1284234924E-15
|
|
28 -0.2928114915E-15
|
|
29 -0.3279016205E+00
|
|
30 -0.1804134153E+00
|
|
31 -0.1216713696E-15
|
|
32 -0.3215141352E-15
|
|
33 -0.1792591178E-14
|
|
34 0.3754358508E-15
|
|
35 -0.5844368803E-15
|
|
36 0.1431169136E+00
|
|
37 -0.2979326944E-14
|
|
38 0.3121511015E-15
|
|
39 -0.6924100083E+00
|
|
40 -0.2598946405E-15
|
|
41 0.7031215120E-16
|
|
42 0.1895823794E-15
|
|
43 0.1489469257E-15
|
|
44 -0.3455951388E+00
|
|
45 0.1544884466E+00
|
|
46 0.1252476058E-14
|
|
47 0.1314004681E-14
|
|
48 -0.3328454623E-15
|
|
49 -0.3519078200E-15
|
|
50 -0.3085116672E-15
|
|
51 -0.2689256529E+00
|
|
52 -0.1517739102E-14
|
|
53 0.5627491958E-16
|
|
54 0.1301660463E+01
|
|
55 -0.1693093081E-15
|
|
56 0.3269179826E-15
|
|
57 -0.1576087038E-15
|
|
58 0.5898690432E-15
|
|
59 -0.1341302827E-01
|
|
60 0.4161441334E+00
|
|
61 -0.5837585765E-15
|
|
62 -0.2441455679E-14
|
|
63 0.6140835478E-14
|
|
64 -0.4399559548E-15
|
|
65 0.4324980140E-15
|
|
66 0.1262908893E+00
|
|
67 -0.1595765866E-14
|
|
68 0.1810200137E-14
|
|
69 -0.6098793342E+00
|
|
70 -0.1980258103E-15
|
|
71 0.3698208962E-15
|
|
72 -0.1717946968E-15
|
|
73 -0.5017565536E-15
|
|
74 0.3279016205E+00
|
|
75 0.1804134153E+00
|
|
76 -0.5371014149E-15
|
|
77 -0.5771420920E-15
|
|
78 -0.2945303042E-14
|
|
79 -0.1117320265E-15
|
|
80 -0.4959382862E-15
|
|
81 0.1431169136E+00
|
|
82 0.2360802341E-14
|
|
83 0.1427838520E-14
|
|
84 -0.6924100083E+00
|
|
85 0.8202879256E-16
|
|
86 -0.2944828249E-15
|
|
87 0.2124545264E-15
|
|
88 0.1391427431E-15
|
|
89 0.3455951388E+00
|
|
90 -0.1544884466E+00
|
|
91 0.5620641854E-15
|
|
92 0.3930206218E-15
|
|
93 0.3328523531E-15
|
|
94 -0.8192328229E-16
|
|
95 0.8279039023E-01
|
|
96 0.3947620727E-15
|
|
97 -0.1624921991E-14
|
|
98 0.5113159092E-15
|
|
99 0.2875957390E-15
|
|
100 0.9237445635E-01
|
|
101 -0.1535740470E-14
|
|
102 0.8297906933E-15
|
|
103 0.5175551976E-15
|
|
104 -0.9483923135E-16
|
|
105 -0.1745570167E+00
|
|
106 -0.3582945563E-15
|
|
107 0.8362131031E-15
|
|
108 -0.8794956780E-16
|
|
109 -0.2198492317E-15
|
|
110 0.8279039023E-01
|
|
111 0.3083191125E-16
|
|
112 -0.1694089745E-14
|
|
113 -0.4684583930E-15
|
|
114 0.2313884344E-15
|
|
115 0.9237445635E-01
|
|
116 0.9819765751E-15
|
|
117 -0.5894350790E-15
|
|
118 -0.2742093458E-15
|
|
119 -0.4263156337E-15
|
|
120 -0.1745570167E+00
|
|
Sym= 1
|
|
Ene= 0.770598667390572
|
|
Spin= Alpha
|
|
Occup= 9.873266405368520E-004
|
|
1 0.2661851961E-15
|
|
2 0.1285772452E-14
|
|
3 -0.1239955801E-14
|
|
4 -0.2426351222E-17
|
|
5 -0.4983878190E-15
|
|
6 0.9105935174E-02
|
|
7 0.5603931550E-15
|
|
8 0.2976736323E-15
|
|
9 -0.4702142336E-01
|
|
10 0.1185068593E-15
|
|
11 -0.9776749014E-16
|
|
12 -0.2073894967E-16
|
|
13 0.8222994695E-15
|
|
14 0.3614824830E+00
|
|
15 0.1637188412E-01
|
|
16 -0.2435176588E-15
|
|
17 -0.3015994575E-15
|
|
18 -0.9511425001E-16
|
|
19 0.6415580702E-16
|
|
20 -0.1066652210E-14
|
|
21 -0.2389122887E+00
|
|
22 0.4499844156E-16
|
|
23 0.8888717452E-15
|
|
24 0.1152438023E+01
|
|
25 -0.3994788877E-15
|
|
26 0.2105146864E-15
|
|
27 0.1889647987E-15
|
|
28 0.2023107664E-15
|
|
29 0.2341327073E+00
|
|
30 -0.3307217351E+00
|
|
31 0.2189549363E-15
|
|
32 0.2330687870E-15
|
|
33 -0.2138580590E-14
|
|
34 -0.4107905756E-16
|
|
35 0.1570703725E-15
|
|
36 0.2280140465E+00
|
|
37 -0.3127345848E-15
|
|
38 0.5291903432E-15
|
|
39 -0.1103512402E+01
|
|
40 0.5560126268E-15
|
|
41 -0.6934488754E-15
|
|
42 0.1374353169E-15
|
|
43 0.4113111019E-15
|
|
44 -0.2084888248E+00
|
|
45 -0.3428989693E+00
|
|
46 -0.2139428448E-15
|
|
47 0.9410531795E-15
|
|
48 -0.3028833643E-14
|
|
49 -0.1918697581E-15
|
|
50 0.1445610395E-15
|
|
51 0.9105935174E-02
|
|
52 -0.1884874203E-14
|
|
53 0.6230277495E-15
|
|
54 -0.4702142336E-01
|
|
55 0.6849976118E-15
|
|
56 -0.6035414386E-15
|
|
57 -0.8145587589E-16
|
|
58 0.5642472644E-16
|
|
59 -0.3614824830E+00
|
|
60 -0.1637188412E-01
|
|
61 -0.2875830431E-16
|
|
62 0.5627691716E-16
|
|
63 0.3784997792E-15
|
|
64 0.8019504389E-15
|
|
65 0.2795560921E-16
|
|
66 -0.2389122887E+00
|
|
67 -0.2802805189E-14
|
|
68 -0.2301521442E-14
|
|
69 0.1152438023E+01
|
|
70 0.7695390083E-16
|
|
71 -0.5287135883E-16
|
|
72 -0.2408258834E-16
|
|
73 -0.4333093521E-16
|
|
74 -0.2341327073E+00
|
|
75 0.3307217351E+00
|
|
76 0.8819500838E-15
|
|
77 0.1427012034E-14
|
|
78 -0.1885265077E-15
|
|
79 0.1625533687E-15
|
|
80 0.5089822854E-15
|
|
81 0.2280140465E+00
|
|
82 0.5414469301E-15
|
|
83 -0.2064993540E-14
|
|
84 -0.1103512402E+01
|
|
85 0.5867531399E-15
|
|
86 -0.2499162026E-15
|
|
87 -0.3368381900E-15
|
|
88 0.6518616036E-15
|
|
89 0.2084888248E+00
|
|
90 0.3428989693E+00
|
|
91 0.7026124413E-15
|
|
92 -0.1544658117E-15
|
|
93 0.6673209156E-15
|
|
94 -0.4468776962E-15
|
|
95 -0.1545351561E+00
|
|
96 -0.1660031962E-16
|
|
97 0.5477851822E-15
|
|
98 0.2682457288E-15
|
|
99 -0.1369844510E-15
|
|
100 0.1483093712E+00
|
|
101 0.9668131861E-15
|
|
102 -0.1878280579E-15
|
|
103 -0.2760708482E-16
|
|
104 0.1998751100E-15
|
|
105 0.5230387790E-02
|
|
106 0.3879999939E-15
|
|
107 0.1872227068E-15
|
|
108 0.5214640351E-15
|
|
109 0.2731595850E-15
|
|
110 -0.1545351561E+00
|
|
111 -0.1231508654E-14
|
|
112 0.1407256275E-14
|
|
113 0.2594014156E-15
|
|
114 0.3042962656E-15
|
|
115 0.1483093712E+00
|
|
116 0.1563968711E-15
|
|
117 0.2662199011E-15
|
|
118 -0.2717018365E-15
|
|
119 -0.3866747600E-15
|
|
120 0.5230387790E-02
|
|
Sym= 1
|
|
Ene= 1.64431191663310
|
|
Spin= Alpha
|
|
Occup= 9.234902270613370E-004
|
|
1 0.1366813787E-01
|
|
2 0.2526165629E-01
|
|
3 0.5653772207E+00
|
|
4 -0.3313469900E-02
|
|
5 -0.3498211887E+00
|
|
6 0.6715081659E-15
|
|
7 -0.9415124771E-01
|
|
8 -0.8525914175E+00
|
|
9 -0.4164592370E-15
|
|
10 0.2631085987E+00
|
|
11 -0.5909338425E+00
|
|
12 0.3278252085E+00
|
|
13 0.1347392168E+00
|
|
14 -0.3200837438E-17
|
|
15 0.1269818288E-15
|
|
16 -0.1217295945E-01
|
|
17 -0.2071398872E-01
|
|
18 -0.5522985948E+00
|
|
19 -0.2911494467E+00
|
|
20 0.1629318405E+00
|
|
21 -0.2554390233E-15
|
|
22 -0.7609894341E+00
|
|
23 0.3215290060E+00
|
|
24 0.7371360314E-15
|
|
25 0.2467609855E+00
|
|
26 0.6586051215E-01
|
|
27 -0.3126210046E+00
|
|
28 -0.4844153167E+00
|
|
29 0.1452287010E-15
|
|
30 -0.1369803431E-15
|
|
31 -0.1158429991E-03
|
|
32 0.1276290100E-02
|
|
33 -0.2020666358E-01
|
|
34 -0.1510585629E-01
|
|
35 -0.1991784343E-03
|
|
36 0.6125213380E-15
|
|
37 -0.1264888128E+00
|
|
38 0.1514127336E+00
|
|
39 -0.5645375380E-15
|
|
40 -0.1990861566E+00
|
|
41 0.2123382193E+00
|
|
42 -0.1325191008E-01
|
|
43 0.1612865620E+00
|
|
44 -0.2287558080E-15
|
|
45 -0.2142586306E-15
|
|
46 0.1366813787E-01
|
|
47 0.2526165629E-01
|
|
48 0.5653772206E+00
|
|
49 0.3313469900E-02
|
|
50 0.3498211887E+00
|
|
51 0.4085512657E-15
|
|
52 0.9415124771E-01
|
|
53 0.8525914175E+00
|
|
54 -0.1038766570E-17
|
|
55 0.2631085987E+00
|
|
56 -0.5909338425E+00
|
|
57 0.3278252085E+00
|
|
58 0.1347392168E+00
|
|
59 -0.2478479461E-15
|
|
60 0.2475404091E-15
|
|
61 -0.1217295945E-01
|
|
62 -0.2071398872E-01
|
|
63 -0.5522985948E+00
|
|
64 0.2911494467E+00
|
|
65 -0.1629318405E+00
|
|
66 -0.7191899500E-16
|
|
67 0.7609894341E+00
|
|
68 -0.3215290059E+00
|
|
69 -0.1715158552E-15
|
|
70 0.2467609855E+00
|
|
71 0.6586051215E-01
|
|
72 -0.3126210046E+00
|
|
73 -0.4844153167E+00
|
|
74 0.7328262808E-16
|
|
75 -0.2151828536E-15
|
|
76 -0.1158429971E-03
|
|
77 0.1276290101E-02
|
|
78 -0.2020666364E-01
|
|
79 0.1510585629E-01
|
|
80 0.1991784350E-03
|
|
81 -0.4750091828E-16
|
|
82 0.1264888129E+00
|
|
83 -0.1514127336E+00
|
|
84 0.2100305550E-16
|
|
85 -0.1990861566E+00
|
|
86 0.2123382193E+00
|
|
87 -0.1325191007E-01
|
|
88 0.1612865620E+00
|
|
89 0.2792506868E-16
|
|
90 -0.1502563212E-15
|
|
91 -0.1444039846E+01
|
|
92 0.7227293700E+00
|
|
93 -0.2269361819E+00
|
|
94 -0.1151747037E-01
|
|
95 0.4504141019E-15
|
|
96 -0.6172247504E-01
|
|
97 0.3158730447E-01
|
|
98 -0.1225009797E+00
|
|
99 0.1962665410E+00
|
|
100 -0.6998889327E-16
|
|
101 0.1510646475E+01
|
|
102 -0.7562615378E+00
|
|
103 0.1076096237E+00
|
|
104 0.2002618538E+00
|
|
105 -0.2304982912E-15
|
|
106 -0.1444039846E+01
|
|
107 0.7227293700E+00
|
|
108 0.2269361819E+00
|
|
109 0.1151747037E-01
|
|
110 -0.3088443882E-15
|
|
111 -0.6172247504E-01
|
|
112 0.3158730446E-01
|
|
113 0.1225009797E+00
|
|
114 -0.1962665410E+00
|
|
115 -0.4720211803E-16
|
|
116 0.1510646475E+01
|
|
117 -0.7562615378E+00
|
|
118 -0.1076096237E+00
|
|
119 -0.2002618538E+00
|
|
120 -0.5443262944E-16
|
|
Sym= 1
|
|
Ene= 1.63099647265960
|
|
Spin= Alpha
|
|
Occup= 9.233036771110460E-004
|
|
1 -0.7270597608E-02
|
|
2 -0.1385705371E-01
|
|
3 -0.3032466014E+00
|
|
4 -0.6879719061E-02
|
|
5 0.1848779375E+00
|
|
6 -0.3441054452E-15
|
|
7 -0.1727703013E+00
|
|
8 0.4533718195E+00
|
|
9 -0.3634864491E-15
|
|
10 -0.1391910527E+00
|
|
11 0.3124983455E+00
|
|
12 -0.1733072743E+00
|
|
13 0.2534529542E+00
|
|
14 0.5188947671E-16
|
|
15 0.2161634423E-15
|
|
16 -0.7939195734E-02
|
|
17 -0.1387578969E-01
|
|
18 -0.3402820039E+00
|
|
19 -0.1788579321E+00
|
|
20 0.1099022912E+00
|
|
21 -0.4047930342E-15
|
|
22 -0.3633570480E+00
|
|
23 0.4006197893E+00
|
|
24 0.1217641404E-14
|
|
25 0.4090485679E+00
|
|
26 -0.2119060581E+00
|
|
27 -0.1971425966E+00
|
|
28 -0.1352916600E+00
|
|
29 0.5780754514E-15
|
|
30 -0.2504706439E-15
|
|
31 0.1465463086E-01
|
|
32 0.2544266789E-01
|
|
33 0.6477811213E+00
|
|
34 0.3412861606E+00
|
|
35 0.1973769616E+00
|
|
36 0.3575914134E-15
|
|
37 0.8353166364E+00
|
|
38 0.4871839768E+00
|
|
39 -0.1233010417E-14
|
|
40 -0.4331827914E+00
|
|
41 0.6361159466E-01
|
|
42 0.3695721902E+00
|
|
43 -0.4767820561E+00
|
|
44 -0.1085159759E-15
|
|
45 0.3410816406E-15
|
|
46 -0.7270597604E-02
|
|
47 -0.1385705370E-01
|
|
48 -0.3032466015E+00
|
|
49 0.6879719061E-02
|
|
50 -0.1848779376E+00
|
|
51 -0.2206792833E-15
|
|
52 0.1727703013E+00
|
|
53 -0.4533718196E+00
|
|
54 0.2823835143E-15
|
|
55 -0.1391910527E+00
|
|
56 0.3124983455E+00
|
|
57 -0.1733072743E+00
|
|
58 0.2534529542E+00
|
|
59 -0.7358447320E-16
|
|
60 0.2284899734E-15
|
|
61 -0.7939195737E-02
|
|
62 -0.1387578969E-01
|
|
63 -0.3402820038E+00
|
|
64 0.1788579321E+00
|
|
65 -0.1099022912E+00
|
|
66 0.2883146132E-15
|
|
67 0.3633570479E+00
|
|
68 -0.4006197892E+00
|
|
69 -0.7593677095E-15
|
|
70 0.4090485679E+00
|
|
71 -0.2119060581E+00
|
|
72 -0.1971425966E+00
|
|
73 -0.1352916600E+00
|
|
74 -0.6074841839E-15
|
|
75 -0.3723854017E-15
|
|
76 0.1465463087E-01
|
|
77 0.2544266789E-01
|
|
78 0.6477811212E+00
|
|
79 -0.3412861606E+00
|
|
80 -0.1973769616E+00
|
|
81 0.8849601938E-15
|
|
82 -0.8353166364E+00
|
|
83 -0.4871839768E+00
|
|
84 -0.5446639591E-15
|
|
85 -0.4331827914E+00
|
|
86 0.6361159466E-01
|
|
87 0.3695721902E+00
|
|
88 -0.4767820561E+00
|
|
89 -0.5924516903E-15
|
|
90 -0.9731682854E-16
|
|
91 -0.9090304539E+00
|
|
92 0.4538813765E+00
|
|
93 -0.6490145866E-02
|
|
94 0.2297251103E+00
|
|
95 0.1152088390E-15
|
|
96 0.1704750158E+01
|
|
97 -0.8527029804E+00
|
|
98 0.1907755706E+00
|
|
99 0.1207828720E+00
|
|
100 0.2283274578E-15
|
|
101 -0.7996685917E+00
|
|
102 0.3998955705E+00
|
|
103 0.2046402689E+00
|
|
104 -0.1056775404E+00
|
|
105 -0.1899562374E-15
|
|
106 -0.9090304539E+00
|
|
107 0.4538813765E+00
|
|
108 0.6490145866E-02
|
|
109 -0.2297251103E+00
|
|
110 0.2711434358E-15
|
|
111 0.1704750158E+01
|
|
112 -0.8527029804E+00
|
|
113 -0.1907755706E+00
|
|
114 -0.1207828720E+00
|
|
115 -0.5561472687E-16
|
|
116 -0.7996685917E+00
|
|
117 0.3998955705E+00
|
|
118 -0.2046402689E+00
|
|
119 0.1056775404E+00
|
|
120 0.2344004527E-15
|
|
Sym= 1
|
|
Ene= 1.76347582862123
|
|
Spin= Alpha
|
|
Occup= 7.718294224411250E-004
|
|
1 0.5302922707E+00
|
|
2 0.2177608822E+01
|
|
3 -0.1845034173E+01
|
|
4 0.1158044498E+00
|
|
5 -0.1256138744E+00
|
|
6 -0.3452119439E-15
|
|
7 -0.1976645759E+00
|
|
8 0.6153112454E+00
|
|
9 0.1127000569E-14
|
|
10 -0.3573702872E+00
|
|
11 -0.5454179688E-01
|
|
12 0.4119120836E+00
|
|
13 0.2122297613E-01
|
|
14 0.9589632752E-16
|
|
15 -0.3598876800E-15
|
|
16 0.1492513203E+00
|
|
17 0.6136460745E+00
|
|
18 -0.5027117017E+00
|
|
19 0.2574286851E+00
|
|
20 0.3806714834E+00
|
|
21 -0.1685277619E-16
|
|
22 -0.5637121635E+00
|
|
23 -0.6387019661E+00
|
|
24 -0.2375817264E-15
|
|
25 -0.9909843148E-01
|
|
26 -0.1578379308E-01
|
|
27 0.1148823930E+00
|
|
28 -0.8525622698E-01
|
|
29 -0.4759983600E-15
|
|
30 -0.2209036832E-15
|
|
31 -0.3811173869E+00
|
|
32 -0.1564440854E+01
|
|
33 0.1335815772E+01
|
|
34 -0.2515287719E+00
|
|
35 0.2494650511E+00
|
|
36 -0.1120976994E-15
|
|
37 0.6973469954E+00
|
|
38 -0.3313570117E+00
|
|
39 -0.3153162646E-15
|
|
40 0.1432722639E+00
|
|
41 0.1550629461E+00
|
|
42 -0.2983350417E+00
|
|
43 -0.1377510492E+00
|
|
44 -0.1111204413E-15
|
|
45 -0.6741786259E-16
|
|
46 -0.5302922707E+00
|
|
47 -0.2177608822E+01
|
|
48 0.1845034173E+01
|
|
49 0.1158044498E+00
|
|
50 -0.1256138744E+00
|
|
51 -0.6822211424E-16
|
|
52 -0.1976645757E+00
|
|
53 0.6153112454E+00
|
|
54 0.1114551406E-14
|
|
55 0.3573702872E+00
|
|
56 0.5454179688E-01
|
|
57 -0.4119120836E+00
|
|
58 -0.2122297612E-01
|
|
59 0.1254858512E-15
|
|
60 -0.2426375155E-15
|
|
61 -0.1492513203E+00
|
|
62 -0.6136460745E+00
|
|
63 0.5027117017E+00
|
|
64 0.2574286851E+00
|
|
65 0.3806714834E+00
|
|
66 0.3293597879E-15
|
|
67 -0.5637121635E+00
|
|
68 -0.6387019660E+00
|
|
69 -0.1485133877E-14
|
|
70 0.9909843148E-01
|
|
71 0.1578379308E-01
|
|
72 -0.1148823930E+00
|
|
73 0.8525622698E-01
|
|
74 -0.1487408107E-15
|
|
75 0.9286941748E-16
|
|
76 0.3811173869E+00
|
|
77 0.1564440854E+01
|
|
78 -0.1335815772E+01
|
|
79 -0.2515287719E+00
|
|
80 0.2494650511E+00
|
|
81 -0.6914062416E-15
|
|
82 0.6973469954E+00
|
|
83 -0.3313570115E+00
|
|
84 0.9410953574E-15
|
|
85 -0.1432722639E+00
|
|
86 -0.1550629461E+00
|
|
87 0.2983350417E+00
|
|
88 0.1377510492E+00
|
|
89 0.5948050984E-15
|
|
90 0.1904651478E-15
|
|
91 -0.9356810133E-01
|
|
92 0.1114721597E+00
|
|
93 0.2786252096E-01
|
|
94 0.1385308111E+00
|
|
95 -0.5419940165E-15
|
|
96 0.2080468718E+00
|
|
97 -0.2577442270E+00
|
|
98 0.4263044878E-01
|
|
99 0.1402068188E+00
|
|
100 -0.4375017134E-15
|
|
101 0.3046326970E+00
|
|
102 -0.3660812439E+00
|
|
103 0.3269133414E-01
|
|
104 0.1520447273E+00
|
|
105 -0.3984939111E-15
|
|
106 0.9356810133E-01
|
|
107 -0.1114721597E+00
|
|
108 0.2786252095E-01
|
|
109 0.1385308111E+00
|
|
110 -0.8963781174E-16
|
|
111 -0.2080468718E+00
|
|
112 0.2577442270E+00
|
|
113 0.4263044878E-01
|
|
114 0.1402068188E+00
|
|
115 -0.4670993576E-15
|
|
116 -0.3046326970E+00
|
|
117 0.3660812439E+00
|
|
118 0.3269133415E-01
|
|
119 0.1520447273E+00
|
|
120 -0.2432320213E-16
|
|
Sym= 1
|
|
Ene= 1.77942975769899
|
|
Spin= Alpha
|
|
Occup= 7.716668444174870E-004
|
|
1 -0.1343727635E+00
|
|
2 -0.5514930487E+00
|
|
3 0.4824708780E+00
|
|
4 0.4606223043E+00
|
|
5 0.3483443521E-01
|
|
6 -0.3341218376E-15
|
|
7 -0.8469869242E+00
|
|
8 -0.1566215092E+00
|
|
9 0.1826865737E-15
|
|
10 0.8815466592E-01
|
|
11 0.1588133685E-01
|
|
12 -0.1040360012E+00
|
|
13 0.8386748797E-01
|
|
14 0.2378919914E-15
|
|
15 0.3601006267E-15
|
|
16 -0.5256043977E+00
|
|
17 -0.2157618392E+01
|
|
18 0.1832096837E+01
|
|
19 -0.4349621695E-01
|
|
20 0.1777721764E+00
|
|
21 -0.9894254524E-15
|
|
22 0.3993236237E+00
|
|
23 -0.5232240714E+00
|
|
24 0.1539512026E-14
|
|
25 0.1128631271E+00
|
|
26 0.2989542119E+00
|
|
27 -0.4118173806E+00
|
|
28 0.1367116161E+00
|
|
29 -0.3109073894E-15
|
|
30 -0.2818238997E-15
|
|
31 -0.3929716632E+00
|
|
32 -0.1614450341E+01
|
|
33 0.1358561523E+01
|
|
34 0.8675296639E-01
|
|
35 -0.3341861919E+00
|
|
36 0.2153487885E-15
|
|
37 0.9656144036E-01
|
|
38 0.7478885935E+00
|
|
39 -0.2412830543E-15
|
|
40 0.4856067394E-01
|
|
41 0.2539594813E+00
|
|
42 -0.3025202019E+00
|
|
43 -0.8125485050E-01
|
|
44 -0.5857613115E-15
|
|
45 -0.1387106345E-15
|
|
46 0.1343727635E+00
|
|
47 0.5514930487E+00
|
|
48 -0.4824708780E+00
|
|
49 0.4606223043E+00
|
|
50 0.3483443521E-01
|
|
51 -0.2525524686E-15
|
|
52 -0.8469869242E+00
|
|
53 -0.1566215092E+00
|
|
54 0.6959370295E-15
|
|
55 -0.8815466592E-01
|
|
56 -0.1588133685E-01
|
|
57 0.1040360012E+00
|
|
58 -0.8386748797E-01
|
|
59 -0.1610879843E-16
|
|
60 -0.1576581292E-15
|
|
61 0.5256043977E+00
|
|
62 0.2157618392E+01
|
|
63 -0.1832096837E+01
|
|
64 -0.4349621695E-01
|
|
65 0.1777721764E+00
|
|
66 -0.4585213554E-15
|
|
67 0.3993236237E+00
|
|
68 -0.5232240714E+00
|
|
69 -0.1650518057E-15
|
|
70 -0.1128631271E+00
|
|
71 -0.2989542119E+00
|
|
72 0.4118173806E+00
|
|
73 -0.1367116161E+00
|
|
74 0.1991016455E-15
|
|
75 -0.4312573274E-15
|
|
76 0.3929716632E+00
|
|
77 0.1614450341E+01
|
|
78 -0.1358561523E+01
|
|
79 0.8675296639E-01
|
|
80 -0.3341861919E+00
|
|
81 -0.1145334782E-14
|
|
82 0.9656144037E-01
|
|
83 0.7478885935E+00
|
|
84 0.1349319501E-14
|
|
85 -0.4856067394E-01
|
|
86 -0.2539594813E+00
|
|
87 0.3025202019E+00
|
|
88 0.8125485050E-01
|
|
89 0.1358619515E-15
|
|
90 0.6397424409E-15
|
|
91 0.2942900442E+00
|
|
92 -0.3586772525E+00
|
|
93 0.1483978087E+00
|
|
94 -0.4133685419E-01
|
|
95 0.4829204205E-15
|
|
96 0.2330499052E+00
|
|
97 -0.2753775688E+00
|
|
98 0.1468905541E+00
|
|
99 -0.2572730585E-01
|
|
100 0.3387068172E-15
|
|
101 -0.6835751413E-01
|
|
102 0.8612047407E-01
|
|
103 0.1356745021E+00
|
|
104 -0.3617717324E-01
|
|
105 0.1118276836E-16
|
|
106 -0.2942900442E+00
|
|
107 0.3586772525E+00
|
|
108 0.1483978087E+00
|
|
109 -0.4133685419E-01
|
|
110 -0.1692859636E-15
|
|
111 -0.2330499052E+00
|
|
112 0.2753775688E+00
|
|
113 0.1468905541E+00
|
|
114 -0.2572730585E-01
|
|
115 -0.7819270310E-16
|
|
116 0.6835751413E-01
|
|
117 -0.8612047407E-01
|
|
118 0.1356745021E+00
|
|
119 -0.3617717324E-01
|
|
120 0.3345014015E-15
|
|
Sym= 1
|
|
Ene= 1.52716319552549
|
|
Spin= Alpha
|
|
Occup= 7.591928494035550E-004
|
|
1 -0.1065427952E+00
|
|
2 -0.4239646964E+00
|
|
3 0.5393461625E+00
|
|
4 0.8312412865E+00
|
|
5 -0.3495005669E-01
|
|
6 -0.2532195831E-15
|
|
7 -0.1049218457E+01
|
|
8 -0.3240074310E+00
|
|
9 0.1210021770E-14
|
|
10 0.2661988498E+00
|
|
11 -0.1304062703E+00
|
|
12 -0.1357922172E+00
|
|
13 0.2784240234E+00
|
|
14 0.2740104030E-16
|
|
15 -0.5296445192E-15
|
|
16 -0.1404706527E+00
|
|
17 -0.5593225211E+00
|
|
18 0.6969942615E+00
|
|
19 -0.3394768932E+00
|
|
20 -0.6795017592E+00
|
|
21 0.6831194808E-15
|
|
22 0.8195971465E+00
|
|
23 0.6274424525E+00
|
|
24 -0.2129714523E-14
|
|
25 0.1432658793E+00
|
|
26 0.3479611646E-01
|
|
27 -0.1780618087E+00
|
|
28 0.3931204688E+00
|
|
29 -0.1791650916E-15
|
|
30 0.8841595415E-15
|
|
31 0.2476117299E+00
|
|
32 0.9859227359E+00
|
|
33 -0.1238431308E+01
|
|
34 -0.3302379988E-01
|
|
35 -0.1061991308E+00
|
|
36 -0.3422177683E-15
|
|
37 -0.6702404640E+00
|
|
38 -0.2784678749E+00
|
|
39 0.1618706188E-14
|
|
40 0.5681624279E-01
|
|
41 -0.3706914993E+00
|
|
42 0.3138741617E+00
|
|
43 0.4795008868E+00
|
|
44 0.6909353401E-15
|
|
45 0.3441217155E-15
|
|
46 -0.1065427952E+00
|
|
47 -0.4239646964E+00
|
|
48 0.5393461624E+00
|
|
49 -0.8312412865E+00
|
|
50 0.3495005668E-01
|
|
51 0.1004881851E-14
|
|
52 0.1049218457E+01
|
|
53 0.3240074309E+00
|
|
54 -0.8215476792E-15
|
|
55 0.2661988498E+00
|
|
56 -0.1304062703E+00
|
|
57 -0.1357922172E+00
|
|
58 0.2784240234E+00
|
|
59 0.1326956609E-15
|
|
60 -0.4569045064E-15
|
|
61 -0.1404706527E+00
|
|
62 -0.5593225211E+00
|
|
63 0.6969942616E+00
|
|
64 0.3394768932E+00
|
|
65 0.6795017592E+00
|
|
66 0.2799901118E-15
|
|
67 -0.8195971465E+00
|
|
68 -0.6274424524E+00
|
|
69 0.1342767565E-15
|
|
70 0.1432658793E+00
|
|
71 0.3479611646E-01
|
|
72 -0.1780618087E+00
|
|
73 0.3931204688E+00
|
|
74 0.7186302237E-15
|
|
75 0.3787445358E-15
|
|
76 0.2476117299E+00
|
|
77 0.9859227359E+00
|
|
78 -0.1238431308E+01
|
|
79 0.3302379988E-01
|
|
80 0.1061991308E+00
|
|
81 -0.4174323436E-15
|
|
82 0.6702404640E+00
|
|
83 0.2784678749E+00
|
|
84 0.1756397752E-15
|
|
85 0.5681624279E-01
|
|
86 -0.3706914993E+00
|
|
87 0.3138741617E+00
|
|
88 0.4795008868E+00
|
|
89 -0.6346887364E-16
|
|
90 -0.4013889765E-15
|
|
91 0.3824153078E+00
|
|
92 -0.2992756681E+00
|
|
93 -0.5766843987E-03
|
|
94 -0.1750594834E+00
|
|
95 -0.4330620529E-15
|
|
96 -0.6703821021E+00
|
|
97 0.5069316845E+00
|
|
98 -0.1271957106E+00
|
|
99 -0.8897504876E-01
|
|
100 0.3330488126E-16
|
|
101 0.2863709350E+00
|
|
102 -0.2064593918E+00
|
|
103 -0.1658095281E+00
|
|
104 0.6680437869E-01
|
|
105 -0.2609117515E-16
|
|
106 0.3824153078E+00
|
|
107 -0.2992756681E+00
|
|
108 0.5766843964E-03
|
|
109 0.1750594834E+00
|
|
110 -0.3936193339E-15
|
|
111 -0.6703821021E+00
|
|
112 0.5069316845E+00
|
|
113 0.1271957106E+00
|
|
114 0.8897504876E-01
|
|
115 0.6409756719E-16
|
|
116 0.2863709350E+00
|
|
117 -0.2064593918E+00
|
|
118 0.1658095281E+00
|
|
119 -0.6680437869E-01
|
|
120 -0.7714640309E-17
|
|
Sym= 1
|
|
Ene= 1.92998534529522
|
|
Spin= Alpha
|
|
Occup= 7.588985904184390E-004
|
|
1 -0.2244074071E+00
|
|
2 -0.8934390762E+00
|
|
3 0.1120861415E+01
|
|
4 -0.3939172530E+00
|
|
5 -0.7317413498E-01
|
|
6 -0.1166097537E-14
|
|
7 0.4966599596E+00
|
|
8 -0.6452229116E+00
|
|
9 0.6738976578E-15
|
|
10 0.5657250282E+00
|
|
11 -0.2811439719E+00
|
|
12 -0.2845802817E+00
|
|
13 -0.1301001708E+00
|
|
14 0.3152714206E-16
|
|
15 -0.2930680457E-15
|
|
16 0.2043905567E+00
|
|
17 0.8137530569E+00
|
|
18 -0.1025570384E+01
|
|
19 -0.3202606140E+00
|
|
20 -0.4194129591E+00
|
|
21 -0.4396365532E-15
|
|
22 -0.1919630049E+00
|
|
23 0.8724868440E+00
|
|
24 0.4213911527E-15
|
|
25 0.1939808593E+00
|
|
26 -0.4533025061E+00
|
|
27 0.2593216791E+00
|
|
28 -0.2961415279E+00
|
|
29 -0.3621529003E-15
|
|
30 -0.5523923211E-15
|
|
31 0.1967183871E-01
|
|
32 0.7835900116E-01
|
|
33 -0.9369787160E-01
|
|
34 -0.4650925999E+00
|
|
35 0.7913716331E+00
|
|
36 -0.1390255425E-15
|
|
37 0.5416693922E+00
|
|
38 -0.1021815691E+01
|
|
39 0.9653649744E-15
|
|
40 0.2366877682E+00
|
|
41 -0.2613613709E+00
|
|
42 0.2467373813E-01
|
|
43 -0.1129976706E+00
|
|
44 -0.1273701768E-14
|
|
45 0.7462225210E-15
|
|
46 -0.2244074071E+00
|
|
47 -0.8934390762E+00
|
|
48 0.1120861415E+01
|
|
49 0.3939172530E+00
|
|
50 0.7317413498E-01
|
|
51 -0.5196331302E-15
|
|
52 -0.4966599596E+00
|
|
53 0.6452229116E+00
|
|
54 -0.4651758609E-15
|
|
55 0.5657250282E+00
|
|
56 -0.2811439719E+00
|
|
57 -0.2845802817E+00
|
|
58 -0.1301001708E+00
|
|
59 0.5075277076E-15
|
|
60 -0.3764520622E-15
|
|
61 0.2043905567E+00
|
|
62 0.8137530569E+00
|
|
63 -0.1025570384E+01
|
|
64 0.3202606140E+00
|
|
65 0.4194129591E+00
|
|
66 -0.1882828008E-14
|
|
67 0.1919630049E+00
|
|
68 -0.8724868441E+00
|
|
69 0.2418293563E-14
|
|
70 0.1939808593E+00
|
|
71 -0.4533025061E+00
|
|
72 0.2593216791E+00
|
|
73 -0.2961415279E+00
|
|
74 0.4854296758E-15
|
|
75 -0.7817315472E-15
|
|
76 0.1967183871E-01
|
|
77 0.7835900116E-01
|
|
78 -0.9369787156E-01
|
|
79 0.4650925999E+00
|
|
80 -0.7913716331E+00
|
|
81 -0.8870674155E-15
|
|
82 -0.5416693922E+00
|
|
83 0.1021815691E+01
|
|
84 0.9334069854E-15
|
|
85 0.2366877682E+00
|
|
86 -0.2613613709E+00
|
|
87 0.2467373813E-01
|
|
88 -0.1129976706E+00
|
|
89 -0.4690130863E-15
|
|
90 0.1126686157E-14
|
|
91 -0.5531203471E+00
|
|
92 0.4121272978E+00
|
|
93 -0.1625632138E+00
|
|
94 -0.2574342569E-01
|
|
95 0.9545412750E-15
|
|
96 -0.5513283295E-01
|
|
97 0.5320276550E-01
|
|
98 -0.1018600467E+00
|
|
99 0.1528340212E+00
|
|
100 0.2187883899E-15
|
|
101 0.6062983988E+00
|
|
102 -0.4643117736E+00
|
|
103 0.7987090947E-01
|
|
104 0.1395464384E+00
|
|
105 0.2162750013E-15
|
|
106 -0.5531203471E+00
|
|
107 0.4121272978E+00
|
|
108 0.1625632138E+00
|
|
109 0.2574342569E-01
|
|
110 0.6916349956E-15
|
|
111 -0.5513283295E-01
|
|
112 0.5320276552E-01
|
|
113 0.1018600467E+00
|
|
114 -0.1528340212E+00
|
|
115 0.4556752962E-15
|
|
116 0.6062983988E+00
|
|
117 -0.4643117737E+00
|
|
118 -0.7987090947E-01
|
|
119 -0.1395464384E+00
|
|
120 0.4776180866E-15
|
|
Sym= 1
|
|
Ene= 2.14390592361394
|
|
Spin= Alpha
|
|
Occup= 6.725975551359210E-004
|
|
1 -0.2037740981E+00
|
|
2 -0.1006298028E+01
|
|
3 0.2313743610E+00
|
|
4 -0.8586577037E-03
|
|
5 0.7244667983E-01
|
|
6 -0.2838226835E-15
|
|
7 0.3291785851E-02
|
|
8 -0.2514180270E+00
|
|
9 0.1053146408E-15
|
|
10 -0.5758825498E+00
|
|
11 -0.3527464763E-01
|
|
12 0.6111576731E+00
|
|
13 -0.2529372702E-03
|
|
14 0.5869556173E-17
|
|
15 -0.3083972614E-16
|
|
16 0.2055549306E+00
|
|
17 0.1014085423E+01
|
|
18 -0.2226641680E+00
|
|
19 0.6240785249E-01
|
|
20 -0.3746901644E-01
|
|
21 -0.8580131183E-16
|
|
22 -0.2244994098E+00
|
|
23 0.1269790606E+00
|
|
24 0.2841358276E-15
|
|
25 0.1704460962E+00
|
|
26 0.4403737790E+00
|
|
27 -0.6108188878E+00
|
|
28 0.2683799627E+00
|
|
29 0.1503177791E-15
|
|
30 -0.1067494527E-15
|
|
31 -0.2032397014E+00
|
|
32 -0.1004490035E+01
|
|
33 0.2196450519E+00
|
|
34 -0.6254403414E-01
|
|
35 -0.3475604815E-01
|
|
36 0.2786705831E-15
|
|
37 0.2227079424E+00
|
|
38 0.1180847058E+00
|
|
39 -0.1924967115E-15
|
|
40 -0.1704120957E+00
|
|
41 -0.4419719862E+00
|
|
42 0.6123830941E+00
|
|
43 0.2693396146E+00
|
|
44 -0.2106043991E-15
|
|
45 0.2085795318E-15
|
|
46 0.2037740981E+00
|
|
47 0.1006298028E+01
|
|
48 -0.2313743610E+00
|
|
49 -0.8586576814E-03
|
|
50 0.7244667983E-01
|
|
51 0.2548957590E-15
|
|
52 0.3291785806E-02
|
|
53 -0.2514180270E+00
|
|
54 -0.8960764717E-16
|
|
55 0.5758825498E+00
|
|
56 0.3527464763E-01
|
|
57 -0.6111576731E+00
|
|
58 0.2529373000E-03
|
|
59 0.4755899953E-16
|
|
60 -0.1342588966E-15
|
|
61 -0.2055549306E+00
|
|
62 -0.1014085423E+01
|
|
63 0.2226641679E+00
|
|
64 0.6240785250E-01
|
|
65 -0.3746901643E-01
|
|
66 -0.2822771308E-15
|
|
67 -0.2244994098E+00
|
|
68 0.1269790606E+00
|
|
69 0.2592946873E-15
|
|
70 -0.1704460962E+00
|
|
71 -0.4403737790E+00
|
|
72 0.6108188878E+00
|
|
73 -0.2683799627E+00
|
|
74 0.8218587974E-16
|
|
75 -0.1137359669E-15
|
|
76 0.2032397014E+00
|
|
77 0.1004490035E+01
|
|
78 -0.2196450519E+00
|
|
79 -0.6254403415E-01
|
|
80 -0.3475604814E-01
|
|
81 -0.1510131261E-15
|
|
82 0.2227079424E+00
|
|
83 0.1180847058E+00
|
|
84 0.1620308919E-15
|
|
85 0.1704120957E+00
|
|
86 0.4419719862E+00
|
|
87 -0.6123830941E+00
|
|
88 -0.2693396147E+00
|
|
89 -0.1462828332E-15
|
|
90 0.1263961677E-15
|
|
91 -0.7019798511E+00
|
|
92 0.5215630622E+00
|
|
93 -0.1610968342E+00
|
|
94 0.9183356128E-01
|
|
95 0.1856144196E-15
|
|
96 0.6981651403E+00
|
|
97 -0.5204434762E+00
|
|
98 0.1593519244E+00
|
|
99 0.9326233774E-01
|
|
100 0.1934429999E-15
|
|
101 -0.6950594700E+00
|
|
102 0.5211283190E+00
|
|
103 0.3627900058E-03
|
|
104 -0.1829448968E+00
|
|
105 -0.1807820119E-15
|
|
106 0.7019798511E+00
|
|
107 -0.5215630622E+00
|
|
108 -0.1610968342E+00
|
|
109 0.9183356129E-01
|
|
110 -0.1387365779E-15
|
|
111 -0.6981651403E+00
|
|
112 0.5204434762E+00
|
|
113 0.1593519244E+00
|
|
114 0.9326233774E-01
|
|
115 0.8211390051E-16
|
|
116 0.6950594700E+00
|
|
117 -0.5211283190E+00
|
|
118 0.3627899945E-03
|
|
119 -0.1829448967E+00
|
|
120 0.4501714950E-16
|
|
Sym= 1
|
|
Ene= 1.72003524175023
|
|
Spin= Alpha
|
|
Occup= 6.420619300391240E-004
|
|
1 -0.1901207359E-14
|
|
2 -0.4832813797E-14
|
|
3 0.3422717939E-14
|
|
4 -0.6578105710E-15
|
|
5 0.1514766085E-14
|
|
6 0.1059777747E+00
|
|
7 -0.1398582356E-14
|
|
8 -0.1640452408E-14
|
|
9 0.3625756611E-01
|
|
10 0.1207921512E-14
|
|
11 -0.7728540828E-15
|
|
12 -0.4350663851E-15
|
|
13 -0.2111492188E-14
|
|
14 -0.1723978018E-02
|
|
15 0.2311872644E+00
|
|
16 -0.1761488964E-14
|
|
17 -0.1107693900E-14
|
|
18 -0.5229892269E-16
|
|
19 -0.5147587161E-16
|
|
20 0.2690995509E-14
|
|
21 0.1066002539E+00
|
|
22 0.1922235418E-15
|
|
23 -0.4383678475E-14
|
|
24 0.3378242011E-01
|
|
25 0.1808905817E-14
|
|
26 -0.1766075889E-14
|
|
27 -0.4283095737E-16
|
|
28 0.5103276450E-15
|
|
29 -0.2000134027E+00
|
|
30 0.1137694214E+00
|
|
31 0.5540586660E-15
|
|
32 0.6134878145E-15
|
|
33 0.3128922185E-14
|
|
34 0.1800576612E-14
|
|
35 0.2024883739E-14
|
|
36 0.1061366654E+00
|
|
37 -0.3166802641E-14
|
|
38 -0.2417671873E-14
|
|
39 0.3575801642E-01
|
|
40 -0.1152975540E-14
|
|
41 0.1719291371E-14
|
|
42 -0.5663145638E-15
|
|
43 -0.3950025202E-15
|
|
44 -0.1989330079E+00
|
|
45 -0.1165261534E+00
|
|
46 0.3694001826E-15
|
|
47 -0.2835897949E-14
|
|
48 0.2933290370E-14
|
|
49 -0.7017421445E-15
|
|
50 0.5968312287E-15
|
|
51 0.1059777747E+00
|
|
52 0.6578714089E-14
|
|
53 -0.1548334519E-14
|
|
54 0.3625756611E-01
|
|
55 0.9021963522E-15
|
|
56 -0.2284177309E-15
|
|
57 -0.6737773346E-15
|
|
58 0.8289856336E-15
|
|
59 0.1723978018E-02
|
|
60 -0.2311872644E+00
|
|
61 -0.1427212321E-15
|
|
62 -0.9768571431E-15
|
|
63 0.4277924529E-14
|
|
64 0.2623760436E-14
|
|
65 0.3306343937E-14
|
|
66 0.1066002539E+00
|
|
67 -0.1789452105E-14
|
|
68 0.3169619097E-14
|
|
69 0.3378242011E-01
|
|
70 0.1047880483E-14
|
|
71 -0.4848360880E-15
|
|
72 -0.5630451825E-15
|
|
73 -0.2694068878E-15
|
|
74 0.2000134027E+00
|
|
75 -0.1137694214E+00
|
|
76 -0.7681927988E-16
|
|
77 -0.2924132885E-14
|
|
78 -0.1791458904E-14
|
|
79 0.6408050247E-15
|
|
80 -0.4487440113E-14
|
|
81 0.1061366654E+00
|
|
82 -0.2278769977E-14
|
|
83 0.1096681228E-13
|
|
84 0.3575801642E-01
|
|
85 0.2101095749E-15
|
|
86 0.1919143031E-16
|
|
87 -0.2293004445E-15
|
|
88 -0.6045152717E-15
|
|
89 0.1989330079E+00
|
|
90 0.1165261534E+00
|
|
91 -0.6937716435E-15
|
|
92 0.7800373646E-15
|
|
93 0.5045826440E-15
|
|
94 0.7839629137E-15
|
|
95 -0.4686307385E+00
|
|
96 0.2586535611E-14
|
|
97 -0.3256806186E-14
|
|
98 0.4997028611E-15
|
|
99 0.3512445355E-15
|
|
100 -0.4697633039E+00
|
|
101 0.6475881645E-15
|
|
102 -0.8344461296E-15
|
|
103 -0.4989767256E-15
|
|
104 -0.4763912333E-15
|
|
105 -0.4705728503E+00
|
|
106 0.1879527629E-14
|
|
107 -0.5082498090E-15
|
|
108 -0.5603348634E-15
|
|
109 -0.8610937772E-15
|
|
110 -0.4686307385E+00
|
|
111 0.2834773876E-14
|
|
112 -0.2564201886E-14
|
|
113 -0.6670267920E-15
|
|
114 -0.1762949699E-14
|
|
115 -0.4697633039E+00
|
|
116 0.1524295263E-14
|
|
117 -0.1216810495E-14
|
|
118 0.2848766927E-15
|
|
119 -0.1906812166E-15
|
|
120 -0.4705728503E+00
|
|
Sym= 1
|
|
Ene= 1.74697667427543
|
|
Spin= Alpha
|
|
Occup= 5.915050331806780E-004
|
|
1 0.6910308472E-16
|
|
2 0.1302937743E-14
|
|
3 -0.1616226310E-14
|
|
4 0.4584835217E-15
|
|
5 0.1104722213E-15
|
|
6 0.1703840362E+00
|
|
7 -0.9876034382E-15
|
|
8 -0.3157825214E-16
|
|
9 0.7661453743E-01
|
|
10 0.3291901694E-15
|
|
11 0.2267296154E-16
|
|
12 -0.3518627155E-15
|
|
13 0.5937795024E-15
|
|
14 -0.1134080225E-01
|
|
15 0.3550233419E+00
|
|
16 -0.2714329062E-15
|
|
17 -0.5787232764E-16
|
|
18 -0.1914437838E-14
|
|
19 -0.3001793224E-15
|
|
20 -0.1227152497E-16
|
|
21 0.6100898201E-01
|
|
22 0.1849832931E-15
|
|
23 0.1331463136E-14
|
|
24 0.2204642411E-01
|
|
25 0.5114735417E-15
|
|
26 -0.6558858534E-15
|
|
27 0.1444127066E-15
|
|
28 0.9742016683E-16
|
|
29 -0.1386500276E+00
|
|
30 0.1020046760E-01
|
|
31 -0.2431201284E-15
|
|
32 0.3201094292E-15
|
|
33 0.4955618695E-15
|
|
34 -0.1095784126E-14
|
|
35 0.7265693897E-15
|
|
36 -0.1116077041E+00
|
|
37 0.1185780982E-14
|
|
38 0.2178022528E-14
|
|
39 -0.4361708649E-01
|
|
40 -0.3002463889E-15
|
|
41 0.4701917299E-15
|
|
42 -0.1699447587E-15
|
|
43 -0.1269522730E-15
|
|
44 0.2230004944E+00
|
|
45 0.7206207999E-01
|
|
46 0.4160702005E-15
|
|
47 0.1944704126E-16
|
|
48 0.8993898950E-15
|
|
49 -0.6738707895E-15
|
|
50 0.4639451506E-15
|
|
51 -0.1703840362E+00
|
|
52 -0.1207831092E-14
|
|
53 -0.3674049584E-15
|
|
54 -0.7661453743E-01
|
|
55 0.5608866734E-15
|
|
56 -0.1922044220E-15
|
|
57 -0.3686819383E-15
|
|
58 -0.1099994238E-14
|
|
59 -0.1134080225E-01
|
|
60 0.3550233419E+00
|
|
61 0.3172085026E-15
|
|
62 -0.5415294485E-15
|
|
63 -0.1170304580E-14
|
|
64 0.2464935795E-15
|
|
65 -0.1172513435E-14
|
|
66 -0.6100898201E-01
|
|
67 0.1007242360E-14
|
|
68 -0.2050599014E-14
|
|
69 -0.2204642411E-01
|
|
70 -0.2361551859E-15
|
|
71 -0.1877843177E-15
|
|
72 0.4239391161E-15
|
|
73 -0.3663849107E-15
|
|
74 -0.1386500276E+00
|
|
75 0.1020046760E-01
|
|
76 -0.2176066703E-15
|
|
77 -0.2672113641E-15
|
|
78 0.3688901658E-14
|
|
79 0.1487693603E-15
|
|
80 0.1020699898E-14
|
|
81 0.1116077041E+00
|
|
82 0.1702022943E-15
|
|
83 -0.2726520278E-14
|
|
84 0.4361708649E-01
|
|
85 -0.5319946364E-15
|
|
86 0.6291369559E-15
|
|
87 -0.9714225177E-16
|
|
88 0.1815552080E-15
|
|
89 0.2230004944E+00
|
|
90 0.7206207999E-01
|
|
91 -0.1205399485E-14
|
|
92 0.4643636799E-15
|
|
93 -0.3645162250E-15
|
|
94 0.1945263318E-15
|
|
95 -0.2317117390E+00
|
|
96 -0.2383150960E-15
|
|
97 0.3399291298E-15
|
|
98 -0.3456624941E-15
|
|
99 0.9154182867E-16
|
|
100 0.4254160884E+00
|
|
101 -0.5753478529E-16
|
|
102 -0.1190851824E-15
|
|
103 -0.3395282472E-15
|
|
104 0.4800393887E-15
|
|
105 0.6594385280E+00
|
|
106 -0.6229446443E-15
|
|
107 -0.8689768141E-15
|
|
108 0.2556198300E-15
|
|
109 0.3627191063E-15
|
|
110 0.2317117390E+00
|
|
111 -0.1025906121E-14
|
|
112 0.6372879415E-15
|
|
113 0.1999439679E-15
|
|
114 0.1356619222E-15
|
|
115 -0.4254160884E+00
|
|
116 0.4054927805E-15
|
|
117 0.1510224806E-15
|
|
118 0.8790622326E-17
|
|
119 -0.2210002627E-15
|
|
120 -0.6594385280E+00
|
|
Sym= 1
|
|
Ene= 1.74507243197159
|
|
Spin= Alpha
|
|
Occup= 5.912673996825670E-004
|
|
1 -0.9514338409E-15
|
|
2 -0.2690097146E-14
|
|
3 0.2483033890E-14
|
|
4 0.7197217498E-15
|
|
5 0.3467897899E-15
|
|
6 -0.2917334622E-01
|
|
7 -0.2291007121E-14
|
|
8 -0.2902142717E-14
|
|
9 -0.1245219081E-01
|
|
10 0.3817291440E-15
|
|
11 0.1680042657E-15
|
|
12 -0.5497329541E-15
|
|
13 -0.2770618587E-15
|
|
14 -0.6323523176E-01
|
|
15 -0.6050220869E-01
|
|
16 -0.1246102932E-15
|
|
17 0.1379769420E-14
|
|
18 -0.5046401363E-14
|
|
19 -0.3268409160E-15
|
|
20 0.7552231405E-15
|
|
21 -0.1629965863E+00
|
|
22 -0.1807225492E-15
|
|
23 -0.3330147849E-15
|
|
24 -0.6926004550E-01
|
|
25 -0.2657695719E-16
|
|
26 -0.2847196237E-15
|
|
27 0.3112954058E-15
|
|
28 0.2061280224E-15
|
|
29 0.2808560759E+00
|
|
30 -0.1872312716E+00
|
|
31 0.9182382099E-16
|
|
32 -0.4255909287E-15
|
|
33 0.2767500842E-14
|
|
34 0.7398889272E-15
|
|
35 -0.6198218592E-16
|
|
36 -0.1336412916E+00
|
|
37 -0.2537935083E-15
|
|
38 -0.2298912376E-15
|
|
39 -0.5682147198E-01
|
|
40 0.3592245362E-15
|
|
41 -0.1928639719E-16
|
|
42 -0.3399374063E-15
|
|
43 -0.7056764538E-15
|
|
44 0.2198076340E+00
|
|
45 0.1747871060E+00
|
|
46 0.8352121488E-16
|
|
47 -0.2804305767E-14
|
|
48 0.4640836366E-14
|
|
49 -0.1052985230E-14
|
|
50 -0.2112702974E-16
|
|
51 0.2917334622E-01
|
|
52 0.4154645778E-14
|
|
53 -0.2498002296E-15
|
|
54 0.1245219081E-01
|
|
55 -0.1050605846E-15
|
|
56 0.3387652696E-15
|
|
57 -0.2337039581E-15
|
|
58 -0.1392819251E-15
|
|
59 -0.6323523176E-01
|
|
60 -0.6050220869E-01
|
|
61 0.1559683447E-15
|
|
62 -0.5455813250E-15
|
|
63 0.2958679748E-15
|
|
64 -0.3438871982E-15
|
|
65 0.9645352174E-15
|
|
66 0.1629965863E+00
|
|
67 0.1807269928E-14
|
|
68 0.1861253085E-14
|
|
69 0.6926004550E-01
|
|
70 -0.8368310352E-15
|
|
71 0.6696835025E-15
|
|
72 0.1671461047E-15
|
|
73 0.7420868204E-15
|
|
74 0.2808560759E+00
|
|
75 -0.1872312716E+00
|
|
76 -0.1018375398E-14
|
|
77 -0.3497472531E-14
|
|
78 0.1494795647E-14
|
|
79 -0.7090324598E-15
|
|
80 -0.8129672705E-15
|
|
81 0.1336412916E+00
|
|
82 -0.5129051741E-15
|
|
83 0.4089911813E-14
|
|
84 0.5682147198E-01
|
|
85 -0.3707334881E-15
|
|
86 0.2907243603E-15
|
|
87 0.8000858725E-16
|
|
88 -0.2996522981E-15
|
|
89 0.2198076340E+00
|
|
90 0.1747871060E+00
|
|
91 0.8052596589E-15
|
|
92 -0.1728547247E-15
|
|
93 0.2589445477E-15
|
|
94 -0.6362426180E-17
|
|
95 0.6260111549E+00
|
|
96 0.1343118760E-14
|
|
97 -0.5798393497E-15
|
|
98 0.3061731346E-15
|
|
99 0.8718089713E-16
|
|
100 0.5148236287E+00
|
|
101 0.1497566546E-15
|
|
102 -0.7862210849E-15
|
|
103 -0.3994829803E-15
|
|
104 0.7344118792E-16
|
|
105 -0.1121528566E+00
|
|
106 0.2087500480E-14
|
|
107 -0.2306196524E-14
|
|
108 -0.5262884462E-15
|
|
109 0.5037952182E-15
|
|
110 -0.6260111549E+00
|
|
111 0.2133050847E-14
|
|
112 -0.1715079765E-14
|
|
113 -0.3317595667E-15
|
|
114 -0.9185632631E-15
|
|
115 -0.5148236287E+00
|
|
116 0.1352742741E-14
|
|
117 -0.1704537004E-17
|
|
118 0.4280593352E-16
|
|
119 -0.9897257139E-16
|
|
120 0.1121528566E+00
|
|
Sym= 1
|
|
Ene= 0.812491378904015
|
|
Spin= Alpha
|
|
Occup= 5.773154252542090E-004
|
|
1 -0.6784349193E-16
|
|
2 -0.1084182260E-14
|
|
3 0.2571754737E-14
|
|
4 -0.3366615740E-15
|
|
5 -0.6304360887E-15
|
|
6 0.2435529975E-03
|
|
7 -0.8743105511E-15
|
|
8 0.3301691713E-16
|
|
9 0.2003384734E-03
|
|
10 0.8114965961E-18
|
|
11 0.2861668957E-17
|
|
12 -0.3672788237E-17
|
|
13 -0.3818261645E-15
|
|
14 0.7778848571E+00
|
|
15 0.7259976266E-03
|
|
16 0.5300238462E-16
|
|
17 0.1326809650E-14
|
|
18 -0.2243126818E-14
|
|
19 -0.4354086451E-15
|
|
20 -0.4241514273E-15
|
|
21 0.1047258952E-03
|
|
22 -0.5344029814E-15
|
|
23 -0.7659933045E-15
|
|
24 0.4540343913E-03
|
|
25 -0.7796898858E-15
|
|
26 0.8729388692E-15
|
|
27 -0.9324980845E-16
|
|
28 -0.3738251182E-15
|
|
29 0.3883549739E+00
|
|
30 0.6739988273E+00
|
|
31 -0.1599004729E-15
|
|
32 -0.6737484777E-15
|
|
33 -0.7248756479E-15
|
|
34 -0.1824230199E-15
|
|
35 -0.1406123338E-14
|
|
36 0.4626084689E-03
|
|
37 0.1487937741E-14
|
|
38 0.3645624102E-15
|
|
39 -0.5688939788E-03
|
|
40 0.3018042442E-15
|
|
41 -0.2376586081E-15
|
|
42 -0.6414540006E-16
|
|
43 -0.4932875339E-16
|
|
44 -0.3891107653E+00
|
|
45 0.6735443904E+00
|
|
46 0.2611488642E-15
|
|
47 -0.5907325929E-15
|
|
48 -0.1698106444E-14
|
|
49 0.2465585701E-15
|
|
50 -0.4036058039E-15
|
|
51 0.2435529975E-03
|
|
52 -0.9640181777E-15
|
|
53 0.5676505235E-15
|
|
54 0.2003384734E-03
|
|
55 -0.2350889536E-15
|
|
56 0.2852370442E-16
|
|
57 0.2065656455E-15
|
|
58 0.1649320538E-15
|
|
59 -0.7778848571E+00
|
|
60 -0.7259976266E-03
|
|
61 -0.1447303258E-15
|
|
62 0.1011872597E-14
|
|
63 -0.1187772426E-14
|
|
64 -0.6186207589E-15
|
|
65 -0.1037904762E-15
|
|
66 0.1047258952E-03
|
|
67 -0.5005320102E-15
|
|
68 -0.1807163713E-14
|
|
69 0.4540343913E-03
|
|
70 0.1495565142E-15
|
|
71 -0.3166942906E-15
|
|
72 0.1671374375E-15
|
|
73 0.3268069869E-15
|
|
74 -0.3883549739E+00
|
|
75 -0.6739988273E+00
|
|
76 -0.5366662636E-15
|
|
77 -0.1347899340E-14
|
|
78 0.2921820381E-14
|
|
79 -0.6778758612E-15
|
|
80 -0.8091117301E-15
|
|
81 0.4626084689E-03
|
|
82 0.4475890500E-15
|
|
83 0.4680831624E-15
|
|
84 -0.5688939788E-03
|
|
85 0.2563191419E-15
|
|
86 -0.3442378848E-15
|
|
87 0.8791952905E-16
|
|
88 -0.7413143454E-15
|
|
89 0.3891107653E+00
|
|
90 -0.6735443904E+00
|
|
91 0.3108164493E-15
|
|
92 0.5936163924E-16
|
|
93 -0.1937504513E-15
|
|
94 0.1497987772E-15
|
|
95 -0.1123159047E-02
|
|
96 0.7202480254E-15
|
|
97 0.4614809711E-15
|
|
98 0.8263261973E-16
|
|
99 -0.8841805936E-16
|
|
100 -0.4372869046E-03
|
|
101 0.4519978001E-15
|
|
102 -0.1054813182E-15
|
|
103 0.8933294556E-16
|
|
104 0.1085952303E-15
|
|
105 -0.1190906466E-02
|
|
106 -0.4500760471E-17
|
|
107 0.3142009416E-15
|
|
108 0.1055929035E-15
|
|
109 0.4242727505E-15
|
|
110 -0.1123159047E-02
|
|
111 0.1554241929E-14
|
|
112 -0.1177926773E-14
|
|
113 -0.5197440183E-15
|
|
114 -0.1149917176E-15
|
|
115 -0.4372869046E-03
|
|
116 0.4501308155E-15
|
|
117 -0.9662030708E-15
|
|
118 0.2793364118E-15
|
|
119 -0.2075835359E-15
|
|
120 -0.1190906466E-02
|
|
Sym= 1
|
|
Ene= 1.98075056559577
|
|
Spin= Alpha
|
|
Occup= 5.590090586428940E-004
|
|
1 0.6008541461E-03
|
|
2 0.2772347428E-02
|
|
3 -0.1289426486E-02
|
|
4 0.9748715676E-01
|
|
5 -0.1003459684E-02
|
|
6 0.1301119837E-14
|
|
7 -0.3872188786E+00
|
|
8 0.2105511194E-02
|
|
9 -0.1511028142E-14
|
|
10 0.4349673245E-03
|
|
11 0.5500498291E-03
|
|
12 -0.9850181468E-03
|
|
13 -0.1061306151E+00
|
|
14 0.2110631537E-15
|
|
15 0.7595183554E-15
|
|
16 0.4346053814E-03
|
|
17 0.1341225919E-02
|
|
18 -0.8546281947E-02
|
|
19 -0.5011623990E-01
|
|
20 -0.8414093784E-01
|
|
21 -0.3547330864E-15
|
|
22 0.1929342934E+00
|
|
23 0.3296794391E+00
|
|
24 0.1572093792E-14
|
|
25 -0.8202017959E-01
|
|
26 0.8006252582E-01
|
|
27 0.1957043169E-02
|
|
28 -0.5409316103E-01
|
|
29 0.9322670229E-15
|
|
30 -0.9631190542E-15
|
|
31 -0.1733061387E-03
|
|
32 -0.4554756761E-03
|
|
33 -0.1101096907E-02
|
|
34 -0.4892269322E-01
|
|
35 0.8561524596E-01
|
|
36 -0.3523906412E-15
|
|
37 0.1899325675E+00
|
|
38 -0.3307598359E+00
|
|
39 0.3723511172E-15
|
|
40 -0.8056266558E-01
|
|
41 0.8163648146E-01
|
|
42 -0.1074470115E-02
|
|
43 0.5340581040E-01
|
|
44 -0.1142056149E-14
|
|
45 -0.8452469792E-15
|
|
46 -0.6008541461E-03
|
|
47 -0.2772347428E-02
|
|
48 0.1289426486E-02
|
|
49 0.9748715676E-01
|
|
50 -0.1003459684E-02
|
|
51 0.1589300046E-15
|
|
52 -0.3872188786E+00
|
|
53 0.2105511194E-02
|
|
54 -0.1101617481E-14
|
|
55 -0.4349673245E-03
|
|
56 -0.5500498291E-03
|
|
57 0.9850181468E-03
|
|
58 0.1061306151E+00
|
|
59 -0.7378210270E-16
|
|
60 0.6488284968E-15
|
|
61 -0.4346053814E-03
|
|
62 -0.1341225919E-02
|
|
63 0.8546281947E-02
|
|
64 -0.5011623990E-01
|
|
65 -0.8414093784E-01
|
|
66 0.4067341755E-15
|
|
67 0.1929342934E+00
|
|
68 0.3296794391E+00
|
|
69 0.1494159817E-14
|
|
70 0.8202017959E-01
|
|
71 -0.8006252582E-01
|
|
72 -0.1957043169E-02
|
|
73 0.5409316103E-01
|
|
74 0.4317775172E-15
|
|
75 -0.7116149148E-16
|
|
76 0.1733061387E-03
|
|
77 0.4554756762E-03
|
|
78 0.1101096907E-02
|
|
79 -0.4892269322E-01
|
|
80 0.8561524596E-01
|
|
81 0.1125955463E-14
|
|
82 0.1899325675E+00
|
|
83 -0.3307598359E+00
|
|
84 -0.1367663759E-14
|
|
85 0.8056266558E-01
|
|
86 -0.8163648146E-01
|
|
87 0.1074470115E-02
|
|
88 -0.5340581040E-01
|
|
89 -0.1911661433E-16
|
|
90 0.9439936526E-15
|
|
91 0.3074852722E-02
|
|
92 -0.5814476272E-03
|
|
93 -0.2500701378E+00
|
|
94 -0.4330179802E+00
|
|
95 0.5190904566E-15
|
|
96 -0.7971076919E-03
|
|
97 0.5759240431E-03
|
|
98 -0.2497241832E+00
|
|
99 0.4332150958E+00
|
|
100 -0.6345907430E-15
|
|
101 0.2386357899E-02
|
|
102 -0.1566933700E-02
|
|
103 0.4994163732E+00
|
|
104 0.2978799532E-04
|
|
105 -0.6744503780E-15
|
|
106 -0.3074852722E-02
|
|
107 0.5814476272E-03
|
|
108 -0.2500701378E+00
|
|
109 -0.4330179802E+00
|
|
110 -0.1130210347E-14
|
|
111 0.7971076919E-03
|
|
112 -0.5759240431E-03
|
|
113 -0.2497241832E+00
|
|
114 0.4332150958E+00
|
|
115 -0.7756007799E-15
|
|
116 -0.2386357899E-02
|
|
117 0.1566933700E-02
|
|
118 0.4994163732E+00
|
|
119 0.2978799532E-04
|
|
120 -0.5976956355E-15
|
|
Sym= 1
|
|
Ene= 0.827732581030807
|
|
Spin= Alpha
|
|
Occup= 4.869942891818410E-004
|
|
1 0.2896566732E-15
|
|
2 0.8238706721E-15
|
|
3 -0.8290747053E-15
|
|
4 0.6580855453E-16
|
|
5 -0.1208374503E-14
|
|
6 0.2592314922E+00
|
|
7 0.3185195481E-14
|
|
8 0.1751703318E-14
|
|
9 -0.1639651086E+01
|
|
10 -0.1426291857E-15
|
|
11 0.1751752862E-16
|
|
12 0.1251123133E-15
|
|
13 0.1564328064E-14
|
|
14 0.2130161525E-03
|
|
15 0.3974449460E+00
|
|
16 0.3576089399E-15
|
|
17 0.3988441602E-15
|
|
18 0.1697852357E-14
|
|
19 -0.5108404209E-15
|
|
20 -0.7532538413E-15
|
|
21 -0.2604109988E+00
|
|
22 0.1297104384E-14
|
|
23 0.2251737447E-14
|
|
24 0.1641647461E+01
|
|
25 -0.5738446199E-15
|
|
26 0.7843820072E-15
|
|
27 -0.2105368312E-15
|
|
28 -0.9985263920E-16
|
|
29 0.3439018870E+00
|
|
30 -0.1988366207E+00
|
|
31 0.1752854716E-17
|
|
32 0.1869723444E-15
|
|
33 -0.3186288631E-14
|
|
34 0.1018165897E-16
|
|
35 -0.7537297287E-15
|
|
36 0.2601084628E+00
|
|
37 0.1508814216E-14
|
|
38 0.1520969186E-14
|
|
39 -0.1641416457E+01
|
|
40 0.1211032899E-14
|
|
41 -0.1210644580E-14
|
|
42 -0.3880610771E-18
|
|
43 0.1533537497E-15
|
|
44 -0.3434719846E+00
|
|
45 -0.1986501456E+00
|
|
46 -0.9007016309E-15
|
|
47 -0.1485163155E-14
|
|
48 0.4860526374E-15
|
|
49 -0.8992123757E-15
|
|
50 -0.1255955516E-15
|
|
51 -0.2592314922E+00
|
|
52 -0.2642356232E-14
|
|
53 0.6460168060E-15
|
|
54 0.1639651086E+01
|
|
55 0.2125699699E-15
|
|
56 -0.4402468961E-15
|
|
57 0.2276774125E-15
|
|
58 -0.6750022666E-15
|
|
59 0.2130161525E-03
|
|
60 0.3974449460E+00
|
|
61 0.2070677884E-15
|
|
62 0.7024243184E-15
|
|
63 -0.5272696989E-14
|
|
64 -0.5482190486E-15
|
|
65 -0.1809218455E-14
|
|
66 0.2604109988E+00
|
|
67 -0.3591587366E-15
|
|
68 -0.5702073971E-14
|
|
69 -0.1641647461E+01
|
|
70 0.3919870258E-16
|
|
71 -0.3105782795E-15
|
|
72 0.2713789520E-15
|
|
73 0.4129091373E-15
|
|
74 0.3439018870E+00
|
|
75 -0.1988366207E+00
|
|
76 0.5204349074E-16
|
|
77 -0.4145572487E-15
|
|
78 0.4132315948E-14
|
|
79 -0.2146358780E-15
|
|
80 0.9639471946E-15
|
|
81 -0.2601084628E+00
|
|
82 -0.5504912306E-17
|
|
83 -0.7608304174E-14
|
|
84 0.1641416457E+01
|
|
85 -0.1249277977E-15
|
|
86 0.2852319882E-15
|
|
87 -0.1603047544E-15
|
|
88 -0.1709883889E-16
|
|
89 -0.3434719846E+00
|
|
90 -0.1986501456E+00
|
|
91 0.6304833148E-15
|
|
92 -0.1375994679E-15
|
|
93 -0.4687052686E-15
|
|
94 -0.1970331811E-16
|
|
95 -0.6129815904E-01
|
|
96 0.4885692924E-15
|
|
97 0.1351128523E-14
|
|
98 -0.4689377824E-16
|
|
99 -0.3668553438E-15
|
|
100 0.6190763953E-01
|
|
101 0.9416222830E-15
|
|
102 -0.1313410575E-14
|
|
103 -0.1084744958E-15
|
|
104 0.7177763134E-15
|
|
105 -0.6003595637E-01
|
|
106 -0.6784947807E-15
|
|
107 -0.4081426574E-15
|
|
108 0.5961113099E-15
|
|
109 0.6904861323E-15
|
|
110 0.6129815904E-01
|
|
111 0.6690121866E-15
|
|
112 0.1903296098E-14
|
|
113 -0.2400075263E-15
|
|
114 0.2073187471E-15
|
|
115 -0.6190763953E-01
|
|
116 0.9309226214E-16
|
|
117 -0.6834334935E-15
|
|
118 -0.7441349925E-15
|
|
119 -0.1448655430E-17
|
|
120 0.6003595637E-01
|
|
Sym= 1
|
|
Ene= 2.17776156489982
|
|
Spin= Alpha
|
|
Occup= 4.558855275243580E-004
|
|
1 0.1213545984E+00
|
|
2 0.4754533848E+00
|
|
3 -0.1563397979E+01
|
|
4 0.6744358413E-01
|
|
5 0.5072166645E+00
|
|
6 -0.1242493476E-14
|
|
7 -0.1187257749E+00
|
|
8 -0.8419739920E+00
|
|
9 0.9805505338E-15
|
|
10 0.2872452634E+00
|
|
11 -0.5013466715E+00
|
|
12 0.2141024056E+00
|
|
13 0.1015695139E+00
|
|
14 -0.1733011454E-15
|
|
15 -0.9586860101E-16
|
|
16 -0.3408798947E-01
|
|
17 -0.1324196395E+00
|
|
18 0.4515465534E+00
|
|
19 -0.7760109784E-02
|
|
20 -0.3010408413E+00
|
|
21 0.7752009908E-15
|
|
22 0.3261983438E-01
|
|
23 0.5291787032E+00
|
|
24 -0.1056959272E-14
|
|
25 0.3990603382E+00
|
|
26 -0.3353382589E+00
|
|
27 -0.6372166166E-01
|
|
28 0.9232773153E-01
|
|
29 -0.1030568174E-15
|
|
30 0.3470595639E-15
|
|
31 -0.8497262798E-01
|
|
32 -0.3332701258E+00
|
|
33 0.1101388212E+01
|
|
34 0.2119102139E+00
|
|
35 0.3503502569E+00
|
|
36 0.2456784623E-15
|
|
37 -0.3431304385E+00
|
|
38 -0.6083641448E+00
|
|
39 -0.8897415272E-15
|
|
40 0.4491895531E+00
|
|
41 -0.2988026991E+00
|
|
42 -0.1503873438E+00
|
|
43 0.1249189349E+00
|
|
44 0.1014793145E-14
|
|
45 0.1756788215E-15
|
|
46 0.1213545984E+00
|
|
47 0.4754533848E+00
|
|
48 -0.1563397979E+01
|
|
49 -0.6744358413E-01
|
|
50 -0.5072166645E+00
|
|
51 -0.7468380925E-15
|
|
52 0.1187257749E+00
|
|
53 0.8419739920E+00
|
|
54 0.8902522673E-15
|
|
55 0.2872452634E+00
|
|
56 -0.5013466715E+00
|
|
57 0.2141024056E+00
|
|
58 0.1015695139E+00
|
|
59 -0.1474093826E-15
|
|
60 -0.5127332190E-16
|
|
61 -0.3408798947E-01
|
|
62 -0.1324196395E+00
|
|
63 0.4515465534E+00
|
|
64 0.7760109784E-02
|
|
65 0.3010408413E+00
|
|
66 -0.8593472316E-15
|
|
67 -0.3261983438E-01
|
|
68 -0.5291787032E+00
|
|
69 -0.9873120533E-15
|
|
70 0.3990603382E+00
|
|
71 -0.3353382589E+00
|
|
72 -0.6372166166E-01
|
|
73 0.9232773153E-01
|
|
74 -0.3047895381E-15
|
|
75 -0.4908620115E-15
|
|
76 -0.8497262798E-01
|
|
77 -0.3332701258E+00
|
|
78 0.1101388212E+01
|
|
79 -0.2119102139E+00
|
|
80 -0.3503502569E+00
|
|
81 0.1796821495E-15
|
|
82 0.3431304385E+00
|
|
83 0.6083641448E+00
|
|
84 0.8650528583E-15
|
|
85 0.4491895531E+00
|
|
86 -0.2988026991E+00
|
|
87 -0.1503873438E+00
|
|
88 0.1249189349E+00
|
|
89 0.4367948427E-15
|
|
90 -0.4785211047E-17
|
|
91 -0.2690019286E+00
|
|
92 0.6380365439E-01
|
|
93 0.2626890827E+00
|
|
94 0.3708541464E+00
|
|
95 -0.6083831797E-16
|
|
96 -0.6565239830E+00
|
|
97 0.1484072148E+00
|
|
98 0.2650262557E+00
|
|
99 -0.2420133911E+00
|
|
100 0.1355007679E-14
|
|
101 0.9221085848E+00
|
|
102 -0.2068281807E+00
|
|
103 0.1104219337E+00
|
|
104 -0.1544637796E+00
|
|
105 0.3901468650E-15
|
|
106 -0.2690019286E+00
|
|
107 0.6380365439E-01
|
|
108 -0.2626890827E+00
|
|
109 -0.3708541464E+00
|
|
110 0.7472940443E-15
|
|
111 -0.6565239830E+00
|
|
112 0.1484072148E+00
|
|
113 -0.2650262557E+00
|
|
114 0.2420133911E+00
|
|
115 -0.4171301096E-15
|
|
116 0.9221085848E+00
|
|
117 -0.2068281807E+00
|
|
118 -0.1104219337E+00
|
|
119 0.1544637796E+00
|
|
120 0.6058325237E-15
|
|
Sym= 1
|
|
Ene= 1.69523905207165
|
|
Spin= Alpha
|
|
Occup= 4.557752630373460E-004
|
|
1 -0.3046258363E-01
|
|
2 -0.1204972197E+00
|
|
3 0.3811502444E+00
|
|
4 0.2661793208E+00
|
|
5 -0.1265927891E+00
|
|
6 -0.1009960851E-15
|
|
7 -0.4779810543E+00
|
|
8 0.2117896766E+00
|
|
9 -0.5706258147E-15
|
|
10 -0.7068740011E-01
|
|
11 0.1207828669E+00
|
|
12 -0.5009570478E-01
|
|
13 0.4183642532E+00
|
|
14 0.4377784116E-15
|
|
15 -0.1655603677E-15
|
|
16 0.1182596100E+00
|
|
17 0.4630626287E+00
|
|
18 -0.1535725715E+01
|
|
19 -0.4676789478E+00
|
|
20 0.1836682102E+00
|
|
21 -0.3229195491E-15
|
|
22 0.7853817505E+00
|
|
23 -0.2963196373E+00
|
|
24 0.5438503794E-15
|
|
25 -0.2097222673E+00
|
|
26 -0.1363839196E-02
|
|
27 0.2110857035E+00
|
|
28 0.4509066394E+00
|
|
29 0.3967931899E-15
|
|
30 0.3007511559E-15
|
|
31 -0.9077196728E-01
|
|
32 -0.3552334206E+00
|
|
33 0.1168180372E+01
|
|
34 0.4230041073E+00
|
|
35 0.2361026372E-01
|
|
36 0.1738370301E-15
|
|
37 -0.7110406517E+00
|
|
38 -0.1556904746E-01
|
|
39 -0.9023060619E-17
|
|
40 0.4115570106E-02
|
|
41 0.1565592839E+00
|
|
42 -0.1606758797E+00
|
|
43 0.4422449724E+00
|
|
44 -0.3523481784E-15
|
|
45 0.3195926981E-15
|
|
46 -0.3046258363E-01
|
|
47 -0.1204972197E+00
|
|
48 0.3811502443E+00
|
|
49 -0.2661793208E+00
|
|
50 0.1265927891E+00
|
|
51 -0.2696623638E-15
|
|
52 0.4779810543E+00
|
|
53 -0.2117896766E+00
|
|
54 0.1429415582E-15
|
|
55 -0.7068740012E-01
|
|
56 0.1207828669E+00
|
|
57 -0.5009570478E-01
|
|
58 0.4183642532E+00
|
|
59 0.3142632189E-15
|
|
60 -0.2683802485E-15
|
|
61 0.1182596100E+00
|
|
62 0.4630626287E+00
|
|
63 -0.1535725715E+01
|
|
64 0.4676789478E+00
|
|
65 -0.1836682102E+00
|
|
66 0.4737841272E-15
|
|
67 -0.7853817505E+00
|
|
68 0.2963196373E+00
|
|
69 0.1445403219E-15
|
|
70 -0.2097222673E+00
|
|
71 -0.1363839194E-02
|
|
72 0.2110857035E+00
|
|
73 0.4509066394E+00
|
|
74 0.2710099386E-15
|
|
75 0.1690698167E-15
|
|
76 -0.9077196728E-01
|
|
77 -0.3552334206E+00
|
|
78 0.1168180372E+01
|
|
79 -0.4230041073E+00
|
|
80 -0.2361026372E-01
|
|
81 -0.3904211872E-16
|
|
82 0.7110406517E+00
|
|
83 0.1556904748E-01
|
|
84 0.2968596426E-15
|
|
85 0.4115570103E-02
|
|
86 0.1565592838E+00
|
|
87 -0.1606758797E+00
|
|
88 0.4422449724E+00
|
|
89 -0.1609032392E-15
|
|
90 -0.1964505522E-15
|
|
91 0.9134221446E+00
|
|
92 -0.2086785491E+00
|
|
93 -0.6247081285E-01
|
|
94 0.1906882611E+00
|
|
95 -0.1301575809E-15
|
|
96 -0.6862561708E+00
|
|
97 0.1542180942E+00
|
|
98 -0.6283948919E-01
|
|
99 0.3391429002E+00
|
|
100 -0.7590943881E-17
|
|
101 -0.2220312557E+00
|
|
102 0.4687583790E-01
|
|
103 0.4589715267E+00
|
|
104 0.4034926536E-01
|
|
105 0.5753687234E-16
|
|
106 0.9134221446E+00
|
|
107 -0.2086785491E+00
|
|
108 0.6247081286E-01
|
|
109 -0.1906882611E+00
|
|
110 -0.1948298064E-15
|
|
111 -0.6862561708E+00
|
|
112 0.1542180942E+00
|
|
113 0.6283948919E-01
|
|
114 -0.3391429002E+00
|
|
115 0.1053508722E-15
|
|
116 -0.2220312557E+00
|
|
117 0.4687583791E-01
|
|
118 -0.4589715267E+00
|
|
119 -0.4034926536E-01
|
|
120 -0.1702924358E-16
|
|
Sym= 1
|
|
Ene= 1.75413166342841
|
|
Spin= Alpha
|
|
Occup= 4.481229036568840E-004
|
|
1 0.2491132012E+00
|
|
2 0.1056201827E+01
|
|
3 -0.1212071372E+01
|
|
4 0.1073197740E-02
|
|
5 0.6050686467E+00
|
|
6 -0.1619642628E-15
|
|
7 0.2299570190E-02
|
|
8 -0.5966881190E+00
|
|
9 0.8719735942E-15
|
|
10 -0.5459633982E-01
|
|
11 0.6527552906E-01
|
|
12 -0.1067959101E-01
|
|
13 0.1187350529E-02
|
|
14 -0.2563421506E-15
|
|
15 -0.3095269528E-15
|
|
16 0.2496958317E+00
|
|
17 0.1058267163E+01
|
|
18 -0.1223305535E+01
|
|
19 -0.5265504495E+00
|
|
20 0.3054502255E+00
|
|
21 0.9027384045E-15
|
|
22 0.5254604215E+00
|
|
23 -0.3023157455E+00
|
|
24 -0.1885665674E-14
|
|
25 0.3203842349E-01
|
|
26 -0.2360423056E-01
|
|
27 -0.8433732643E-02
|
|
28 -0.5612939913E-01
|
|
29 -0.8920366719E-15
|
|
30 -0.9349998923E-16
|
|
31 0.2491830400E+00
|
|
32 0.1056381272E+01
|
|
33 -0.1215245613E+01
|
|
34 -0.5250349614E+00
|
|
35 -0.3042432575E+00
|
|
36 0.8015315537E-15
|
|
37 0.5230573436E+00
|
|
38 0.3075040823E+00
|
|
39 -0.7245011995E-16
|
|
40 0.3234185452E-01
|
|
41 -0.2240893740E-01
|
|
42 -0.9933012380E-02
|
|
43 0.6025176804E-01
|
|
44 -0.1501236094E-15
|
|
45 0.8080081501E-16
|
|
46 0.2491132012E+00
|
|
47 0.1056201827E+01
|
|
48 -0.1212071372E+01
|
|
49 -0.1073197740E-02
|
|
50 -0.6050686467E+00
|
|
51 -0.4836140904E-15
|
|
52 -0.2299570189E-02
|
|
53 0.5966881190E+00
|
|
54 0.6061237193E-15
|
|
55 -0.5459633982E-01
|
|
56 0.6527552907E-01
|
|
57 -0.1067959101E-01
|
|
58 0.1187350529E-02
|
|
59 -0.3914963709E-15
|
|
60 -0.8931317905E-16
|
|
61 0.2496958317E+00
|
|
62 0.1058267163E+01
|
|
63 -0.1223305535E+01
|
|
64 0.5265504495E+00
|
|
65 -0.3054502255E+00
|
|
66 -0.4394582963E-15
|
|
67 -0.5254604215E+00
|
|
68 0.3023157455E+00
|
|
69 0.2651813094E-15
|
|
70 0.3203842349E-01
|
|
71 -0.2360423056E-01
|
|
72 -0.8433732643E-02
|
|
73 -0.5612939913E-01
|
|
74 -0.2283464454E-15
|
|
75 0.1885711102E-16
|
|
76 0.2491830400E+00
|
|
77 0.1056381272E+01
|
|
78 -0.1215245613E+01
|
|
79 0.5250349614E+00
|
|
80 0.3042432575E+00
|
|
81 -0.5682690904E-15
|
|
82 -0.5230573436E+00
|
|
83 -0.3075040823E+00
|
|
84 0.7470959702E-15
|
|
85 0.3234185452E-01
|
|
86 -0.2240893740E-01
|
|
87 -0.9933012380E-02
|
|
88 0.6025176804E-01
|
|
89 0.4495786979E-15
|
|
90 0.5744632701E-16
|
|
91 -0.3282424225E+00
|
|
92 0.6358845274E+00
|
|
93 -0.3887610586E+00
|
|
94 0.2240702220E+00
|
|
95 0.2936448906E-15
|
|
96 -0.3325990444E+00
|
|
97 0.6383226480E+00
|
|
98 -0.3898193507E+00
|
|
99 -0.2220842945E+00
|
|
100 -0.7691908962E-16
|
|
101 -0.3372593635E+00
|
|
102 0.6356537140E+00
|
|
103 0.2149115652E-02
|
|
104 -0.4487545987E+00
|
|
105 -0.3615299341E-15
|
|
106 -0.3282424225E+00
|
|
107 0.6358845274E+00
|
|
108 0.3887610586E+00
|
|
109 -0.2240702220E+00
|
|
110 -0.2277131810E-16
|
|
111 -0.3325990444E+00
|
|
112 0.6383226480E+00
|
|
113 0.3898193507E+00
|
|
114 0.2220842945E+00
|
|
115 -0.4133382379E-15
|
|
116 -0.3372593635E+00
|
|
117 0.6356537140E+00
|
|
118 -0.2149115652E-02
|
|
119 0.4487545987E+00
|
|
120 0.1504493791E-15
|
|
Sym= 1
|
|
Ene= 2.08842500157589
|
|
Spin= Alpha
|
|
Occup= 4.314838071641830E-004
|
|
1 -0.2219947005E+00
|
|
2 -0.9013987323E+00
|
|
3 0.7977304545E+00
|
|
4 -0.2344125333E-03
|
|
5 -0.2422012596E+00
|
|
6 0.2574005682E-15
|
|
7 0.5820718103E-02
|
|
8 0.1073858229E+01
|
|
9 0.1071475323E-15
|
|
10 -0.6080361186E+00
|
|
11 0.7624314641E+00
|
|
12 -0.1543955902E+00
|
|
13 -0.1344926582E-02
|
|
14 0.2607395480E-15
|
|
15 0.2834818310E-16
|
|
16 0.2220923611E+00
|
|
17 0.9002416125E+00
|
|
18 -0.7560816637E+00
|
|
19 -0.1855968750E+00
|
|
20 0.1076274930E+00
|
|
21 0.1904706581E-15
|
|
22 0.8859994122E+00
|
|
23 -0.5276569236E+00
|
|
24 -0.4734909874E-15
|
|
25 -0.4254732857E+00
|
|
26 0.2676148306E+00
|
|
27 0.1578585808E+00
|
|
28 0.6824319727E+00
|
|
29 -0.2594562336E-16
|
|
30 -0.1118496497E-15
|
|
31 -0.2223360807E+00
|
|
32 -0.9014008320E+00
|
|
33 0.7678652092E+00
|
|
34 0.1899874422E+00
|
|
35 0.1093234926E+00
|
|
36 -0.1512453217E-15
|
|
37 -0.8903920215E+00
|
|
38 -0.5342407050E+00
|
|
39 0.4347965269E-15
|
|
40 0.4262429351E+00
|
|
41 -0.2687109150E+00
|
|
42 -0.1575321401E+00
|
|
43 0.6818072018E+00
|
|
44 0.6647243723E-16
|
|
45 -0.5580032983E-15
|
|
46 0.2219947005E+00
|
|
47 0.9013987323E+00
|
|
48 -0.7977304545E+00
|
|
49 -0.2344125571E-03
|
|
50 -0.2422012596E+00
|
|
51 -0.5079022288E-15
|
|
52 0.5820718148E-02
|
|
53 0.1073858229E+01
|
|
54 0.5706490172E-15
|
|
55 0.6080361186E+00
|
|
56 -0.7624314641E+00
|
|
57 0.1543955902E+00
|
|
58 0.1344926548E-02
|
|
59 0.1118690973E-15
|
|
60 0.1002938013E-15
|
|
61 -0.2220923611E+00
|
|
62 -0.9002416125E+00
|
|
63 0.7560816637E+00
|
|
64 -0.1855968750E+00
|
|
65 0.1076274930E+00
|
|
66 0.3112849412E-15
|
|
67 0.8859994122E+00
|
|
68 -0.5276569235E+00
|
|
69 -0.4065980051E-15
|
|
70 0.4254732857E+00
|
|
71 -0.2676148306E+00
|
|
72 -0.1578585808E+00
|
|
73 -0.6824319727E+00
|
|
74 0.3122617375E-15
|
|
75 0.1926619345E-15
|
|
76 0.2223360807E+00
|
|
77 0.9014008320E+00
|
|
78 -0.7678652092E+00
|
|
79 0.1899874422E+00
|
|
80 0.1093234926E+00
|
|
81 0.4336027334E-17
|
|
82 -0.8903920215E+00
|
|
83 -0.5342407049E+00
|
|
84 0.5898602194E-15
|
|
85 -0.4262429351E+00
|
|
86 0.2687109150E+00
|
|
87 0.1575321401E+00
|
|
88 -0.6818072018E+00
|
|
89 0.6102511344E-15
|
|
90 0.5650688939E-16
|
|
91 0.1227640674E+01
|
|
92 -0.4282968362E+00
|
|
93 -0.7519018898E-01
|
|
94 0.4035077045E-01
|
|
95 -0.2354904588E-15
|
|
96 -0.1228461936E+01
|
|
97 0.4251595998E+00
|
|
98 0.7779818265E-01
|
|
99 0.3971240808E-01
|
|
100 -0.2264946950E-15
|
|
101 0.1228962631E+01
|
|
102 -0.4087308779E+00
|
|
103 -0.3013889027E-04
|
|
104 -0.9735463674E-01
|
|
105 0.5843904868E-16
|
|
106 -0.1227640674E+01
|
|
107 0.4282968362E+00
|
|
108 -0.7519018898E-01
|
|
109 0.4035077044E-01
|
|
110 -0.1965444848E-15
|
|
111 0.1228461936E+01
|
|
112 -0.4251595998E+00
|
|
113 0.7779818266E-01
|
|
114 0.3971240807E-01
|
|
115 -0.5601339231E-15
|
|
116 -0.1228962631E+01
|
|
117 0.4087308779E+00
|
|
118 -0.3013887758E-04
|
|
119 -0.9735463674E-01
|
|
120 -0.1075407024E-15
|
|
Sym= 1
|
|
Ene= 1.73365232441669
|
|
Spin= Alpha
|
|
Occup= 4.235372252750840E-004
|
|
1 -0.3780656100E-15
|
|
2 0.5916930188E-15
|
|
3 -0.1078478526E-14
|
|
4 0.1551912232E-14
|
|
5 0.2805384693E-15
|
|
6 -0.1462984059E-01
|
|
7 0.1062789754E-14
|
|
8 -0.1270198074E-14
|
|
9 -0.1689107228E+00
|
|
10 0.5004545845E-15
|
|
11 -0.5250015316E-15
|
|
12 0.2454652032E-16
|
|
13 -0.3174161111E-15
|
|
14 0.6045902448E-02
|
|
15 -0.5868071124E+00
|
|
16 0.1736167138E-15
|
|
17 -0.8669862656E-15
|
|
18 0.3246071564E-14
|
|
19 0.1787222258E-15
|
|
20 0.5391046021E-15
|
|
21 0.6029225120E-02
|
|
22 0.1603139787E-14
|
|
23 0.5411014395E-15
|
|
24 0.7216590758E-01
|
|
25 0.1041462751E-14
|
|
26 -0.6933366006E-15
|
|
27 -0.3481257335E-15
|
|
28 0.1107094063E-15
|
|
29 -0.2368481884E+00
|
|
30 0.7974416854E-01
|
|
31 0.1568378385E-15
|
|
32 0.2592751798E-15
|
|
33 -0.1120212947E-14
|
|
34 0.5029909166E-15
|
|
35 0.1106281589E-14
|
|
36 0.8977602466E-02
|
|
37 -0.2938751636E-14
|
|
38 -0.1212935951E-14
|
|
39 0.9685757772E-01
|
|
40 -0.3574820289E-15
|
|
41 0.1775486816E-15
|
|
42 0.1799337488E-15
|
|
43 -0.7837103502E-15
|
|
44 -0.3188306808E+00
|
|
45 -0.1328902970E+00
|
|
46 -0.1328596896E-15
|
|
47 -0.8966346012E-15
|
|
48 0.4116634184E-14
|
|
49 -0.2453805401E-15
|
|
50 -0.5331392536E-15
|
|
51 -0.1462984059E-01
|
|
52 -0.3350877688E-15
|
|
53 0.8390894753E-15
|
|
54 -0.1689107228E+00
|
|
55 -0.1608244992E-15
|
|
56 0.3816727172E-15
|
|
57 -0.2208486724E-15
|
|
58 -0.2417068829E-15
|
|
59 -0.6045902448E-02
|
|
60 0.5868071124E+00
|
|
61 -0.1433066659E-15
|
|
62 -0.1510635495E-14
|
|
63 0.2305001205E-14
|
|
64 -0.4241612547E-16
|
|
65 0.2737307484E-16
|
|
66 0.6029225120E-02
|
|
67 0.5575811729E-15
|
|
68 0.1521873958E-14
|
|
69 0.7216590758E-01
|
|
70 -0.3009526606E-15
|
|
71 0.4092401373E-15
|
|
72 -0.1082872467E-15
|
|
73 -0.2107498061E-15
|
|
74 0.2368481884E+00
|
|
75 -0.7974416854E-01
|
|
76 -0.7587652232E-15
|
|
77 -0.2439048628E-15
|
|
78 -0.3027203583E-14
|
|
79 0.9272099034E-15
|
|
80 -0.6964451889E-16
|
|
81 0.8977602466E-02
|
|
82 0.7160868051E-15
|
|
83 0.1877764487E-15
|
|
84 0.9685757772E-01
|
|
85 -0.6807407881E-15
|
|
86 0.6634121507E-15
|
|
87 0.1732893193E-16
|
|
88 0.5255399584E-15
|
|
89 0.3188306808E+00
|
|
90 0.1328902970E+00
|
|
91 0.5958520137E-16
|
|
92 -0.1018179001E-15
|
|
93 -0.2508158376E-15
|
|
94 0.5113633433E-16
|
|
95 -0.2792251653E+00
|
|
96 0.4830328476E-16
|
|
97 -0.1998111565E-14
|
|
98 0.8842909199E-16
|
|
99 0.1322024071E-15
|
|
100 -0.3884423574E+00
|
|
101 -0.1456413453E-14
|
|
102 0.7093049351E-15
|
|
103 0.2311583677E-15
|
|
104 -0.3284870691E-15
|
|
105 0.6659832429E+00
|
|
106 -0.1350249953E-15
|
|
107 -0.3492326776E-15
|
|
108 -0.8358727773E-16
|
|
109 -0.5477746556E-15
|
|
110 -0.2792251653E+00
|
|
111 -0.6208185046E-15
|
|
112 -0.2809312983E-15
|
|
113 0.2492765078E-15
|
|
114 -0.1337937741E-15
|
|
115 -0.3884423574E+00
|
|
116 0.1431122679E-14
|
|
117 0.7856036553E-16
|
|
118 -0.2578429463E-15
|
|
119 -0.6907628460E-16
|
|
120 0.6659832429E+00
|
|
Sym= 1
|
|
Ene= 1.73161528545909
|
|
Spin= Alpha
|
|
Occup= 4.234250726706120E-004
|
|
1 0.1942833659E-15
|
|
2 0.1432172467E-14
|
|
3 0.1030018922E-14
|
|
4 -0.1128038339E-15
|
|
5 -0.5673426376E-15
|
|
6 -0.1497917820E-02
|
|
7 -0.2479057178E-14
|
|
8 -0.3384347808E-15
|
|
9 -0.1427503938E-01
|
|
10 0.8147747606E-16
|
|
11 -0.1653694393E-15
|
|
12 0.8389192321E-16
|
|
13 -0.2653436925E-15
|
|
14 -0.5458645716E-01
|
|
15 -0.5611084188E-01
|
|
16 -0.4399043910E-15
|
|
17 0.7008877344E-15
|
|
18 -0.3477922504E-14
|
|
19 -0.7160697646E-15
|
|
20 -0.9871465651E-15
|
|
21 0.1382619994E-01
|
|
22 -0.2252663025E-16
|
|
23 -0.3080773818E-15
|
|
24 0.1531548011E+00
|
|
25 0.5697718782E-17
|
|
26 -0.3842927721E-15
|
|
27 0.3785949111E-15
|
|
28 -0.6971083065E-16
|
|
29 -0.4541181438E+00
|
|
30 0.2872721895E+00
|
|
31 -0.5612749713E-15
|
|
32 -0.8833278721E-15
|
|
33 0.7090106921E-15
|
|
34 -0.1400843388E-14
|
|
35 0.8918763768E-15
|
|
36 -0.1180160002E-01
|
|
37 0.1239901873E-14
|
|
38 -0.3036693763E-15
|
|
39 -0.1389717003E+00
|
|
40 -0.5596449175E-15
|
|
41 0.4276258042E-15
|
|
42 0.1320194930E-15
|
|
43 -0.4661936779E-16
|
|
44 0.3999058108E+00
|
|
45 0.2674308524E+00
|
|
46 0.3734924543E-15
|
|
47 0.1408544154E-14
|
|
48 -0.5517625986E-14
|
|
49 0.1015184541E-14
|
|
50 0.1634965730E-15
|
|
51 -0.1497917820E-02
|
|
52 -0.3139823650E-14
|
|
53 -0.2443063010E-16
|
|
54 -0.1427503938E-01
|
|
55 0.6582474573E-16
|
|
56 -0.4436169734E-15
|
|
57 0.3777922824E-15
|
|
58 -0.6290803543E-15
|
|
59 0.5458645716E-01
|
|
60 0.5611084188E-01
|
|
61 0.2241571875E-15
|
|
62 -0.4424437240E-15
|
|
63 0.2289891707E-14
|
|
64 0.3673288979E-15
|
|
65 -0.8007198748E-15
|
|
66 0.1382619994E-01
|
|
67 -0.2479019700E-14
|
|
68 0.5305518102E-16
|
|
69 0.1531548011E+00
|
|
70 0.1825418373E-15
|
|
71 -0.2993698305E-15
|
|
72 0.1168284206E-15
|
|
73 -0.5086718749E-15
|
|
74 0.4541181438E+00
|
|
75 -0.2872721895E+00
|
|
76 0.7040101982E-15
|
|
77 0.4776651151E-15
|
|
78 0.7047314065E-15
|
|
79 0.3341103485E-17
|
|
80 0.4313737830E-15
|
|
81 -0.1180160002E-01
|
|
82 0.2270455174E-14
|
|
83 -0.5268890698E-15
|
|
84 -0.1389717003E+00
|
|
85 -0.5589165269E-15
|
|
86 0.5857027770E-15
|
|
87 -0.2678549351E-16
|
|
88 -0.2037547873E-15
|
|
89 -0.3999058108E+00
|
|
90 -0.2674308524E+00
|
|
91 -0.1702291317E-14
|
|
92 0.1603418829E-14
|
|
93 -0.1026245738E-17
|
|
94 -0.1678224201E-16
|
|
95 -0.6091710983E+00
|
|
96 -0.6165104207E-15
|
|
97 0.3403749656E-15
|
|
98 -0.3272739309E-15
|
|
99 0.2283527625E-15
|
|
100 0.5452565734E+00
|
|
101 0.1133287707E-14
|
|
102 0.6891597027E-15
|
|
103 0.2870068942E-16
|
|
104 0.4774719632E-15
|
|
105 0.6260713010E-01
|
|
106 -0.1661156928E-15
|
|
107 0.1159477853E-14
|
|
108 0.1101203890E-16
|
|
109 0.1443162964E-15
|
|
110 -0.6091710983E+00
|
|
111 -0.3096944688E-15
|
|
112 -0.1280485895E-14
|
|
113 -0.3770174920E-18
|
|
114 0.1878191928E-15
|
|
115 0.5452565734E+00
|
|
116 0.1341231794E-16
|
|
117 0.5320943680E-15
|
|
118 0.7449998555E-15
|
|
119 -0.2108520543E-15
|
|
120 0.6260713010E-01
|
|
Sym= 1
|
|
Ene= 1.72352379903909
|
|
Spin= Alpha
|
|
Occup= 4.098154560387200E-004
|
|
1 0.6631841443E-01
|
|
2 0.1904540691E+00
|
|
3 0.8908054864E+00
|
|
4 -0.4272075593E-02
|
|
5 -0.1071583521E+01
|
|
6 -0.2560222266E-15
|
|
7 -0.9528292579E-01
|
|
8 0.1897049883E+01
|
|
9 0.4254537129E-15
|
|
10 -0.1276849025E+00
|
|
11 -0.7198093233E-01
|
|
12 0.1996658382E+00
|
|
13 0.3033518257E-01
|
|
14 0.6595952864E-17
|
|
15 0.7399265126E-16
|
|
16 0.2603940570E-01
|
|
17 0.6514384140E-01
|
|
18 0.3496895191E+00
|
|
19 0.4836304286E+00
|
|
20 -0.1872862522E+00
|
|
21 -0.1325710789E-15
|
|
22 -0.1146475928E+01
|
|
23 -0.9740923488E-01
|
|
24 -0.1371974725E-15
|
|
25 -0.2674691479E+00
|
|
26 0.1699950707E+00
|
|
27 0.9747412765E-01
|
|
28 -0.1820490072E+00
|
|
29 -0.2151929497E-15
|
|
30 0.9251052151E-16
|
|
31 -0.3143426981E-01
|
|
32 -0.8867958716E-01
|
|
33 -0.5329558718E+00
|
|
34 -0.5322162133E+00
|
|
35 -0.2102350140E+00
|
|
36 -0.4983025028E-15
|
|
37 0.1174280202E+01
|
|
38 0.2841150484E-01
|
|
39 0.7982783705E-15
|
|
40 0.2397691888E+00
|
|
41 -0.1442822656E+00
|
|
42 -0.9548686846E-01
|
|
43 -0.1750466555E+00
|
|
44 0.6272755629E-16
|
|
45 -0.1258431296E-15
|
|
46 -0.6631841443E-01
|
|
47 -0.1904540691E+00
|
|
48 -0.8908054864E+00
|
|
49 -0.4272075581E-02
|
|
50 -0.1071583521E+01
|
|
51 -0.4134981305E-15
|
|
52 -0.9528292569E-01
|
|
53 0.1897049883E+01
|
|
54 0.3417215954E-15
|
|
55 0.1276849025E+00
|
|
56 0.7198093233E-01
|
|
57 -0.1996658382E+00
|
|
58 -0.3033518255E-01
|
|
59 -0.1003694803E-16
|
|
60 -0.1166675011E-16
|
|
61 -0.2603940570E-01
|
|
62 -0.6514384140E-01
|
|
63 -0.3496895191E+00
|
|
64 0.4836304286E+00
|
|
65 -0.1872862521E+00
|
|
66 -0.8320508390E-15
|
|
67 -0.1146475928E+01
|
|
68 -0.9740923479E-01
|
|
69 0.6322024450E-15
|
|
70 0.2674691478E+00
|
|
71 -0.1699950707E+00
|
|
72 -0.9747412765E-01
|
|
73 0.1820490072E+00
|
|
74 0.1727002515E-15
|
|
75 0.1184672678E-15
|
|
76 0.3143426981E-01
|
|
77 0.8867958716E-01
|
|
78 0.5329558718E+00
|
|
79 -0.5322162133E+00
|
|
80 -0.2102350140E+00
|
|
81 -0.7368687997E-15
|
|
82 0.1174280202E+01
|
|
83 0.2841150493E-01
|
|
84 0.7434790492E-15
|
|
85 -0.2397691888E+00
|
|
86 0.1442822656E+00
|
|
87 0.9548686846E-01
|
|
88 0.1750466555E+00
|
|
89 0.2458917941E-15
|
|
90 0.3923257608E-15
|
|
91 -0.3369710058E-01
|
|
92 -0.4450936877E+00
|
|
93 0.6782346089E-01
|
|
94 -0.3132596737E+00
|
|
95 0.1453541900E-15
|
|
96 0.7476107271E-01
|
|
97 0.4655480332E+00
|
|
98 -0.8108209871E-01
|
|
99 -0.3064319613E+00
|
|
100 0.2653284069E-15
|
|
101 0.4653646265E-01
|
|
102 0.9183939503E+00
|
|
103 -0.1252250190E-01
|
|
104 -0.4370836890E+00
|
|
105 0.1780638396E-15
|
|
106 0.3369710058E-01
|
|
107 0.4450936877E+00
|
|
108 0.6782346090E-01
|
|
109 -0.3132596737E+00
|
|
110 -0.8067963789E-16
|
|
111 -0.7476107271E-01
|
|
112 -0.4655480332E+00
|
|
113 -0.8108209872E-01
|
|
114 -0.3064319613E+00
|
|
115 -0.2707157400E-15
|
|
116 -0.4653646265E-01
|
|
117 -0.9183939503E+00
|
|
118 -0.1252250191E-01
|
|
119 -0.4370836890E+00
|
|
120 0.1793846785E-15
|
|
Sym= 1
|
|
Ene= 1.74556419703074
|
|
Spin= Alpha
|
|
Occup= 4.090338325886590E-004
|
|
1 -0.3706069994E-02
|
|
2 -0.1615778709E-01
|
|
3 -0.1102579456E+00
|
|
4 0.9322402099E-01
|
|
5 0.3058659137E-01
|
|
6 0.9289928378E-15
|
|
7 -0.7094341309E+00
|
|
8 -0.4131475925E-01
|
|
9 -0.6962968502E-15
|
|
10 0.1790064338E-02
|
|
11 -0.2629551067E-02
|
|
12 0.8394850294E-03
|
|
13 0.3431725349E+00
|
|
14 -0.4220077874E-15
|
|
15 0.1320250214E-15
|
|
16 -0.5597504532E-01
|
|
17 -0.1591567820E+00
|
|
18 -0.8173905173E+00
|
|
19 -0.7946757602E+00
|
|
20 0.5158169383E+00
|
|
21 -0.9392004888E-15
|
|
22 0.1333982967E+01
|
|
23 -0.1086629500E+01
|
|
24 0.1352932666E-14
|
|
25 -0.4353154416E-01
|
|
26 0.2133172981E+00
|
|
27 -0.1697857529E+00
|
|
28 -0.3378279637E-01
|
|
29 -0.5446182774E-16
|
|
30 -0.6156156943E-15
|
|
31 -0.5353698310E-01
|
|
32 -0.1489590863E+00
|
|
33 -0.7310154436E+00
|
|
34 -0.7710058456E+00
|
|
35 -0.4942298006E+00
|
|
36 -0.3063874158E-15
|
|
37 0.1192957327E+01
|
|
38 0.1189799350E+01
|
|
39 0.4469875694E-16
|
|
40 -0.7667974686E-01
|
|
41 0.2474286440E+00
|
|
42 -0.1707488980E+00
|
|
43 0.6931048647E-01
|
|
44 -0.7106201423E-15
|
|
45 0.2011519372E-15
|
|
46 0.3706069994E-02
|
|
47 0.1615778709E-01
|
|
48 0.1102579456E+00
|
|
49 0.9322402099E-01
|
|
50 0.3058659137E-01
|
|
51 0.4998680978E-15
|
|
52 -0.7094341309E+00
|
|
53 -0.4131475925E-01
|
|
54 -0.6947090504E-15
|
|
55 -0.1790064338E-02
|
|
56 0.2629551067E-02
|
|
57 -0.8394850294E-03
|
|
58 -0.3431725349E+00
|
|
59 0.8705137655E-16
|
|
60 -0.6442424696E-16
|
|
61 0.5597504532E-01
|
|
62 0.1591567820E+00
|
|
63 0.8173905173E+00
|
|
64 -0.7946757602E+00
|
|
65 0.5158169383E+00
|
|
66 -0.2547730458E-15
|
|
67 0.1333982967E+01
|
|
68 -0.1086629500E+01
|
|
69 0.1054118881E-14
|
|
70 0.4353154417E-01
|
|
71 -0.2133172981E+00
|
|
72 0.1697857529E+00
|
|
73 0.3378279637E-01
|
|
74 -0.2742618331E-15
|
|
75 -0.1036322656E-15
|
|
76 0.5353698310E-01
|
|
77 0.1489590863E+00
|
|
78 0.7310154436E+00
|
|
79 -0.7710058456E+00
|
|
80 -0.4942298006E+00
|
|
81 0.4139684586E-15
|
|
82 0.1192957327E+01
|
|
83 0.1189799350E+01
|
|
84 -0.1423774632E-14
|
|
85 0.7667974686E-01
|
|
86 -0.2474286440E+00
|
|
87 0.1707488980E+00
|
|
88 -0.6931048647E-01
|
|
89 -0.4858526994E-17
|
|
90 0.6531034347E-15
|
|
91 0.7381921165E-01
|
|
92 0.7996278442E+00
|
|
93 -0.3916241843E+00
|
|
94 0.8448038622E-01
|
|
95 0.1890838216E-15
|
|
96 0.4229269492E-01
|
|
97 0.7841010563E+00
|
|
98 -0.3982040553E+00
|
|
99 -0.6329042164E-01
|
|
100 -0.4907533475E-15
|
|
101 -0.1938182021E-01
|
|
102 -0.1114193634E-01
|
|
103 -0.2681451034E+00
|
|
104 0.4401963962E-02
|
|
105 0.1710500715E-17
|
|
106 -0.7381921165E-01
|
|
107 -0.7996278442E+00
|
|
108 -0.3916241843E+00
|
|
109 0.8448038622E-01
|
|
110 0.1630697509E-16
|
|
111 -0.4229269492E-01
|
|
112 -0.7841010562E+00
|
|
113 -0.3982040553E+00
|
|
114 -0.6329042164E-01
|
|
115 0.3547848709E-15
|
|
116 0.1938182020E-01
|
|
117 0.1114193634E-01
|
|
118 -0.2681451034E+00
|
|
119 0.4401963962E-02
|
|
120 0.1598154427E-15
|
|
Sym= 1
|
|
Ene= 1.75864948705103
|
|
Spin= Alpha
|
|
Occup= 3.272883144641260E-004
|
|
1 -0.5541371172E-01
|
|
2 -0.2801435077E+00
|
|
3 -0.1000120473E+01
|
|
4 -0.3186224711E+00
|
|
5 -0.3046143386E-01
|
|
6 -0.2979347918E-15
|
|
7 -0.1828287963E+01
|
|
8 0.2552127042E+00
|
|
9 0.5569695602E-15
|
|
10 0.2624353442E-02
|
|
11 -0.1361094035E+00
|
|
12 0.1334850508E+00
|
|
13 0.8271171600E+00
|
|
14 0.6113602987E-15
|
|
15 0.2804572878E-15
|
|
16 -0.1106706644E+00
|
|
17 -0.5705593963E+00
|
|
18 -0.2143629864E+01
|
|
19 0.1015974744E+00
|
|
20 -0.6519526267E-01
|
|
21 -0.2125756944E-15
|
|
22 -0.4946819746E+00
|
|
23 0.1982993552E+00
|
|
24 0.1283450793E-15
|
|
25 -0.2302640917E+00
|
|
26 -0.5888298702E-01
|
|
27 0.2891470980E+00
|
|
28 0.1514715922E+00
|
|
29 -0.5407949929E-16
|
|
30 0.4293097258E-15
|
|
31 -0.5566733982E-01
|
|
32 -0.2927966611E+00
|
|
33 -0.1172061891E+01
|
|
34 -0.7769237761E-01
|
|
35 0.3151035773E+00
|
|
36 -0.2557789332E-15
|
|
37 -0.1137557438E+01
|
|
38 0.1369881540E+01
|
|
39 0.1312714739E-14
|
|
40 -0.7330051103E+00
|
|
41 0.5761896767E+00
|
|
42 0.1568154515E+00
|
|
43 0.3256369183E+00
|
|
44 -0.2803099476E-15
|
|
45 -0.6498447582E-16
|
|
46 0.5541371172E-01
|
|
47 0.2801435077E+00
|
|
48 0.1000120473E+01
|
|
49 -0.3186224711E+00
|
|
50 -0.3046143386E-01
|
|
51 0.3566369691E-15
|
|
52 -0.1828287963E+01
|
|
53 0.2552127042E+00
|
|
54 0.5036749188E-16
|
|
55 -0.2624353442E-02
|
|
56 0.1361094035E+00
|
|
57 -0.1334850508E+00
|
|
58 -0.8271171600E+00
|
|
59 0.2126244647E-15
|
|
60 -0.7271374122E-15
|
|
61 0.1106706644E+00
|
|
62 0.5705593963E+00
|
|
63 0.2143629864E+01
|
|
64 0.1015974744E+00
|
|
65 -0.6519526267E-01
|
|
66 0.1044477096E-15
|
|
67 -0.4946819746E+00
|
|
68 0.1982993552E+00
|
|
69 -0.3200272933E-15
|
|
70 0.2302640917E+00
|
|
71 0.5888298702E-01
|
|
72 -0.2891470980E+00
|
|
73 -0.1514715922E+00
|
|
74 0.7781411095E-15
|
|
75 0.1337983918E-15
|
|
76 0.5566733982E-01
|
|
77 0.2927966611E+00
|
|
78 0.1172061891E+01
|
|
79 -0.7769237762E-01
|
|
80 0.3151035773E+00
|
|
81 -0.1216941952E-14
|
|
82 -0.1137557438E+01
|
|
83 0.1369881540E+01
|
|
84 0.1960706923E-14
|
|
85 0.7330051103E+00
|
|
86 -0.5761896767E+00
|
|
87 -0.1568154515E+00
|
|
88 -0.3256369183E+00
|
|
89 -0.6817673067E-16
|
|
90 0.1734371000E-15
|
|
91 0.6790364320E+00
|
|
92 -0.5526391497E+00
|
|
93 0.3598553112E+00
|
|
94 -0.2038939342E+00
|
|
95 -0.2088632280E-15
|
|
96 0.3696466039E+00
|
|
97 -0.2895932857E+00
|
|
98 0.3873860997E-01
|
|
99 0.4045293039E+00
|
|
100 -0.2907445984E-15
|
|
101 -0.3020045647E+00
|
|
102 0.2697608826E+00
|
|
103 -0.3288596541E+00
|
|
104 -0.1776562332E+00
|
|
105 -0.5384855892E-15
|
|
106 -0.6790364320E+00
|
|
107 0.5526391497E+00
|
|
108 0.3598553112E+00
|
|
109 -0.2038939342E+00
|
|
110 -0.6480199660E-15
|
|
111 -0.3696466039E+00
|
|
112 0.2895932857E+00
|
|
113 0.3873860997E-01
|
|
114 0.4045293039E+00
|
|
115 -0.5267068315E-15
|
|
116 0.3020045647E+00
|
|
117 -0.2697608826E+00
|
|
118 -0.3288596541E+00
|
|
119 -0.1776562332E+00
|
|
120 -0.7514185591E-16
|
|
Sym= 1
|
|
Ene= 1.85848482025421
|
|
Spin= Alpha
|
|
Occup= 3.271112196208020E-004
|
|
1 -0.9640048242E-01
|
|
2 -0.5000716923E+00
|
|
3 -0.1925617535E+01
|
|
4 0.1766187093E+00
|
|
5 -0.1203992784E+00
|
|
6 -0.2300195695E-15
|
|
7 0.9688935947E+00
|
|
8 0.4912883674E+00
|
|
9 -0.2459693110E-15
|
|
10 0.9256193978E-02
|
|
11 -0.2668810588E+00
|
|
12 0.2576248647E+00
|
|
13 -0.4651872737E+00
|
|
14 -0.6320474736E-16
|
|
15 0.3656301797E-15
|
|
16 -0.2245760912E-03
|
|
17 -0.6926123649E-02
|
|
18 -0.8079945434E-01
|
|
19 0.2086792626E+00
|
|
20 0.2991816623E+00
|
|
21 -0.1756403384E-15
|
|
22 0.1025430352E+01
|
|
23 0.1793743091E+01
|
|
24 0.8595330670E-15
|
|
25 0.7023524936E+00
|
|
26 -0.7146408338E+00
|
|
27 0.1228837533E-01
|
|
28 0.4825804641E+00
|
|
29 0.4361954594E-15
|
|
30 -0.1816850463E-15
|
|
31 0.9622901337E-01
|
|
32 0.4921909410E+00
|
|
33 0.1796613082E+01
|
|
34 -0.1697891389E+00
|
|
35 0.1188178226E+00
|
|
36 -0.4668328971E-15
|
|
37 -0.1703809155E+00
|
|
38 0.1166519229E+01
|
|
39 -0.3027672702E-15
|
|
40 -0.1762230415E+00
|
|
41 0.4195243317E+00
|
|
42 -0.2433012560E+00
|
|
43 0.3730983909E+00
|
|
44 0.4782444921E-16
|
|
45 0.4603184854E-16
|
|
46 0.9640048242E-01
|
|
47 0.5000716923E+00
|
|
48 0.1925617535E+01
|
|
49 0.1766187093E+00
|
|
50 -0.1203992784E+00
|
|
51 -0.2011253761E-15
|
|
52 0.9688935948E+00
|
|
53 0.4912883674E+00
|
|
54 0.3251034646E-15
|
|
55 -0.9256193978E-02
|
|
56 0.2668810588E+00
|
|
57 -0.2576248647E+00
|
|
58 0.4651872737E+00
|
|
59 -0.6481168249E-16
|
|
60 0.3295371403E-15
|
|
61 0.2245760912E-03
|
|
62 0.6926123649E-02
|
|
63 0.8079945434E-01
|
|
64 0.2086792626E+00
|
|
65 0.2991816623E+00
|
|
66 0.5749961283E-15
|
|
67 0.1025430352E+01
|
|
68 0.1793743091E+01
|
|
69 -0.1185070496E-14
|
|
70 -0.7023524936E+00
|
|
71 0.7146408338E+00
|
|
72 -0.1228837533E-01
|
|
73 -0.4825804641E+00
|
|
74 -0.1375458436E-15
|
|
75 -0.1991975137E-15
|
|
76 -0.9622901337E-01
|
|
77 -0.4921909410E+00
|
|
78 -0.1796613082E+01
|
|
79 -0.1697891389E+00
|
|
80 0.1188178226E+00
|
|
81 -0.5473788948E-15
|
|
82 -0.1703809155E+00
|
|
83 0.1166519229E+01
|
|
84 0.5034884147E-15
|
|
85 0.1762230416E+00
|
|
86 -0.4195243317E+00
|
|
87 0.2433012560E+00
|
|
88 -0.3730983909E+00
|
|
89 -0.8647106925E-15
|
|
90 0.1564321637E-15
|
|
91 0.3796248768E-01
|
|
92 -0.4121947386E-02
|
|
93 0.2177403057E+00
|
|
94 0.3146941207E+00
|
|
95 -0.1008071264E-15
|
|
96 -0.5680084892E+00
|
|
97 0.4671757161E+00
|
|
98 -0.3910152126E+00
|
|
99 -0.6994973720E-02
|
|
100 0.7030846907E-17
|
|
101 -0.6029464215E+00
|
|
102 0.4910431388E+00
|
|
103 0.1926483775E+00
|
|
104 -0.3743210336E+00
|
|
105 0.2320533471E-15
|
|
106 -0.3796248768E-01
|
|
107 0.4121947386E-02
|
|
108 0.2177403057E+00
|
|
109 0.3146941207E+00
|
|
110 0.3475850911E-15
|
|
111 0.5680084892E+00
|
|
112 -0.4671757161E+00
|
|
113 -0.3910152126E+00
|
|
114 -0.6994973719E-02
|
|
115 0.2145418420E-15
|
|
116 0.6029464215E+00
|
|
117 -0.4910431388E+00
|
|
118 0.1926483775E+00
|
|
119 -0.3743210336E+00
|
|
120 -0.9002095938E-16
|
|
Sym= 1
|
|
Ene= 1.88274208100924
|
|
Spin= Alpha
|
|
Occup= 2.865687971752080E-004
|
|
1 -0.8200136192E-15
|
|
2 -0.1549408038E-14
|
|
3 0.3258838543E-14
|
|
4 0.3060075511E-14
|
|
5 -0.1012563035E-14
|
|
6 0.1431808165E+00
|
|
7 -0.2222581396E-14
|
|
8 -0.1991461584E-14
|
|
9 -0.5697010404E+00
|
|
10 0.8722172023E-15
|
|
11 -0.5296221593E-15
|
|
12 -0.3425956799E-15
|
|
13 -0.4635007808E-15
|
|
14 0.1032087582E-03
|
|
15 -0.4651189944E+00
|
|
16 0.3385261588E-15
|
|
17 0.2991099285E-15
|
|
18 -0.4100440834E-15
|
|
19 -0.1028687377E-14
|
|
20 -0.1273341467E-14
|
|
21 -0.1431030772E+00
|
|
22 0.1707785173E-14
|
|
23 0.1932401591E-14
|
|
24 0.5702869453E+00
|
|
25 0.2140005429E-15
|
|
26 -0.2133016522E-16
|
|
27 -0.1926707767E-15
|
|
28 -0.4981842909E-15
|
|
29 -0.4037548771E+00
|
|
30 0.2330921826E+00
|
|
31 -0.6361465596E-16
|
|
32 -0.3761098408E-15
|
|
33 -0.9285782706E-15
|
|
34 -0.4293473855E-15
|
|
35 0.1033421634E-15
|
|
36 0.1432064358E+00
|
|
37 -0.5080013702E-15
|
|
38 -0.1023641066E-14
|
|
39 -0.5701853160E+00
|
|
40 0.1297243996E-15
|
|
41 -0.4318079676E-15
|
|
42 0.3020840505E-15
|
|
43 -0.8272881568E-15
|
|
44 0.4034370128E+00
|
|
45 0.2330099413E+00
|
|
46 -0.4571764573E-15
|
|
47 -0.5927567056E-15
|
|
48 0.2182460351E-14
|
|
49 0.3529999313E-15
|
|
50 -0.6729589065E-15
|
|
51 -0.1431808165E+00
|
|
52 -0.2304825437E-14
|
|
53 -0.1226887187E-14
|
|
54 0.5697010404E+00
|
|
55 -0.9929317636E-15
|
|
56 0.7607709785E-15
|
|
57 0.2321603622E-15
|
|
58 -0.5710677478E-15
|
|
59 0.1032087582E-03
|
|
60 -0.4651189944E+00
|
|
61 0.1456430047E-15
|
|
62 -0.1212477414E-14
|
|
63 0.4573874181E-14
|
|
64 -0.1558592153E-14
|
|
65 -0.7477171100E-15
|
|
66 0.1431030772E+00
|
|
67 0.2481624301E-15
|
|
68 0.3960875378E-14
|
|
69 -0.5702869453E+00
|
|
70 -0.1150894267E-14
|
|
71 0.8590500643E-15
|
|
72 0.2918440441E-15
|
|
73 0.1833877001E-15
|
|
74 -0.4037548771E+00
|
|
75 0.2330921826E+00
|
|
76 -0.5609098034E-15
|
|
77 -0.1684418231E-14
|
|
78 -0.3320714293E-14
|
|
79 0.3669811291E-15
|
|
80 0.5196555082E-15
|
|
81 -0.1432064358E+00
|
|
82 0.1979479525E-14
|
|
83 0.9576290598E-15
|
|
84 0.5701853160E+00
|
|
85 -0.1003820203E-14
|
|
86 0.7777928083E-15
|
|
87 0.2260279027E-15
|
|
88 0.4132045910E-15
|
|
89 0.4034370128E+00
|
|
90 0.2330099413E+00
|
|
91 -0.2063231621E-15
|
|
92 0.3958918351E-15
|
|
93 -0.5448894886E-15
|
|
94 -0.1746945779E-16
|
|
95 -0.5023683914E+00
|
|
96 0.5637146321E-15
|
|
97 -0.1083633600E-14
|
|
98 0.1164662150E-15
|
|
99 0.2177145174E-15
|
|
100 0.5018639776E+00
|
|
101 -0.1749990492E-14
|
|
102 0.3072931337E-15
|
|
103 0.5152462921E-15
|
|
104 -0.1591434286E-15
|
|
105 -0.5005012942E+00
|
|
106 0.1163177441E-14
|
|
107 0.2770200342E-17
|
|
108 -0.2927330226E-15
|
|
109 0.3107683482E-15
|
|
110 0.5023683914E+00
|
|
111 0.1560981857E-15
|
|
112 -0.1309972875E-14
|
|
113 0.3077947814E-16
|
|
114 -0.3316802905E-15
|
|
115 -0.5018639776E+00
|
|
116 0.2062986404E-14
|
|
117 -0.7909019887E-15
|
|
118 0.2294174633E-15
|
|
119 -0.4988056960E-15
|
|
120 0.5005012942E+00
|
|
Sym= 1
|
|
Ene= 1.36020867212655
|
|
Spin= Alpha
|
|
Occup= 2.733820141309040E-004
|
|
1 0.5810012258E-01
|
|
2 0.6151789174E-01
|
|
3 -0.2829402197E+01
|
|
4 0.4317237272E-01
|
|
5 -0.5789303951E+00
|
|
6 -0.5635501670E-15
|
|
7 -0.3293135203E-02
|
|
8 0.4834086023E+01
|
|
9 0.1003540844E-15
|
|
10 0.1796494986E+00
|
|
11 -0.5017376177E+00
|
|
12 0.3220889765E+00
|
|
13 -0.3813964543E-01
|
|
14 -0.2618171368E-16
|
|
15 -0.4003690449E-15
|
|
16 -0.4019245994E-01
|
|
17 -0.5322681453E-01
|
|
18 0.1808017061E+01
|
|
19 -0.2099116358E+00
|
|
20 0.3647875706E+00
|
|
21 -0.7251924446E-16
|
|
22 0.2606235740E+01
|
|
23 -0.1543514249E+01
|
|
24 -0.1172127030E-15
|
|
25 0.3674351092E+00
|
|
26 -0.1627845551E+00
|
|
27 -0.2046504197E+00
|
|
28 -0.1070667850E+00
|
|
29 -0.1823853076E-15
|
|
30 0.3177266961E-16
|
|
31 -0.1905651199E-01
|
|
32 -0.1317780472E-01
|
|
33 0.1021930523E+01
|
|
34 -0.6079779746E-01
|
|
35 -0.3285994884E+00
|
|
36 0.5324937892E-15
|
|
37 0.1547329315E+01
|
|
38 0.9392251563E+00
|
|
39 -0.2532941831E-15
|
|
40 0.3098804037E+00
|
|
41 -0.1916549415E+00
|
|
42 -0.1182256965E+00
|
|
43 0.2200931293E-02
|
|
44 -0.7596909919E-16
|
|
45 0.2737387840E-15
|
|
46 0.5810012258E-01
|
|
47 0.6151789174E-01
|
|
48 -0.2829402197E+01
|
|
49 -0.4317237272E-01
|
|
50 0.5789303951E+00
|
|
51 -0.5689802260E-15
|
|
52 0.3293135203E-02
|
|
53 -0.4834086022E+01
|
|
54 0.4540531406E-16
|
|
55 0.1796494986E+00
|
|
56 -0.5017376177E+00
|
|
57 0.3220889765E+00
|
|
58 -0.3813964543E-01
|
|
59 -0.8274850372E-17
|
|
60 0.1839344309E-15
|
|
61 -0.4019245994E-01
|
|
62 -0.5322681453E-01
|
|
63 0.1808017061E+01
|
|
64 0.2099116358E+00
|
|
65 -0.3647875706E+00
|
|
66 -0.5589900938E-15
|
|
67 -0.2606235740E+01
|
|
68 0.1543514249E+01
|
|
69 0.1253888806E-14
|
|
70 0.3674351092E+00
|
|
71 -0.1627845551E+00
|
|
72 -0.2046504197E+00
|
|
73 -0.1070667850E+00
|
|
74 0.3550866071E-15
|
|
75 0.4321409174E-16
|
|
76 -0.1905651199E-01
|
|
77 -0.1317780472E-01
|
|
78 0.1021930523E+01
|
|
79 0.6079779746E-01
|
|
80 0.3285994884E+00
|
|
81 0.1782439183E-15
|
|
82 -0.1547329315E+01
|
|
83 -0.9392251563E+00
|
|
84 0.9802735580E-16
|
|
85 0.3098804037E+00
|
|
86 -0.1916549415E+00
|
|
87 -0.1182256965E+00
|
|
88 0.2200931294E-02
|
|
89 -0.7414945732E-16
|
|
90 0.2304323443E-15
|
|
91 0.2021816133E-01
|
|
92 0.1430841343E+01
|
|
93 -0.1031219893E+00
|
|
94 0.2535801781E+00
|
|
95 0.2821693318E-15
|
|
96 0.1921741034E-01
|
|
97 0.8645894951E+00
|
|
98 -0.9718359373E-02
|
|
99 -0.2349840389E+00
|
|
100 -0.7858632073E-16
|
|
101 -0.3924358246E-01
|
|
102 -0.2292181384E+01
|
|
103 -0.3052988369E-01
|
|
104 0.3443036311E+00
|
|
105 0.2150466047E-15
|
|
106 0.2021816133E-01
|
|
107 0.1430841343E+01
|
|
108 0.1031219893E+00
|
|
109 -0.2535801781E+00
|
|
110 0.4505432303E-15
|
|
111 0.1921741034E-01
|
|
112 0.8645894951E+00
|
|
113 0.9718359374E-02
|
|
114 0.2349840389E+00
|
|
115 -0.1267344174E-15
|
|
116 -0.3924358246E-01
|
|
117 -0.2292181384E+01
|
|
118 0.3052988370E-01
|
|
119 -0.3443036311E+00
|
|
120 0.2258122444E-15
|
|
Sym= 1
|
|
Ene= 1.27524473780577
|
|
Spin= Alpha
|
|
Occup= 2.732527923498920E-004
|
|
1 0.1215222147E-01
|
|
2 0.2294317011E-01
|
|
3 -0.4539859345E+00
|
|
4 -0.2715887246E+00
|
|
5 -0.8488648493E-01
|
|
6 -0.5535616342E-15
|
|
7 0.2317375272E-01
|
|
8 0.7050211792E+00
|
|
9 0.9872478732E-15
|
|
10 0.2435655485E-01
|
|
11 -0.7428767044E-01
|
|
12 0.4993123949E-01
|
|
13 0.2701977660E+00
|
|
14 0.2779064109E-16
|
|
15 -0.6400787903E-15
|
|
16 0.4439051311E-01
|
|
17 0.4233381502E-01
|
|
18 -0.2223462285E+01
|
|
19 0.4838864888E+00
|
|
20 -0.8429462524E-01
|
|
21 0.3005980238E-15
|
|
22 -0.3344090718E+01
|
|
23 0.1880154560E+01
|
|
24 -0.1347027897E-14
|
|
25 -0.1410349608E+00
|
|
26 -0.1134563117E+00
|
|
27 0.2544914430E+00
|
|
28 0.3513741868E+00
|
|
29 -0.7327381067E-15
|
|
30 0.6489896887E-15
|
|
31 -0.5707336283E-01
|
|
32 -0.6754341668E-01
|
|
33 0.2679838834E+01
|
|
34 -0.5184127202E+00
|
|
35 -0.1905915900E+00
|
|
36 0.2591833886E-15
|
|
37 0.3950006115E+01
|
|
38 0.2237502424E+01
|
|
39 0.6978612796E-15
|
|
40 0.2401799674E+00
|
|
41 0.6408223220E-01
|
|
42 -0.3042631349E+00
|
|
43 0.3674320573E+00
|
|
44 0.5288984545E-15
|
|
45 0.8064011329E-15
|
|
46 0.1215222147E-01
|
|
47 0.2294317011E-01
|
|
48 -0.4539859345E+00
|
|
49 0.2715887246E+00
|
|
50 0.8488648493E-01
|
|
51 0.5644608814E-15
|
|
52 -0.2317375272E-01
|
|
53 -0.7050211792E+00
|
|
54 -0.4669816906E-15
|
|
55 0.2435655485E-01
|
|
56 -0.7428767044E-01
|
|
57 0.4993123949E-01
|
|
58 0.2701977660E+00
|
|
59 0.1407881747E-15
|
|
60 -0.6717786328E-15
|
|
61 0.4439051311E-01
|
|
62 0.4233381502E-01
|
|
63 -0.2223462285E+01
|
|
64 -0.4838864888E+00
|
|
65 0.8429462524E-01
|
|
66 -0.1314272235E-15
|
|
67 0.3344090718E+01
|
|
68 -0.1880154560E+01
|
|
69 0.1799582221E-15
|
|
70 -0.1410349608E+00
|
|
71 -0.1134563117E+00
|
|
72 0.2544914430E+00
|
|
73 0.3513741868E+00
|
|
74 -0.3012059031E-15
|
|
75 0.3355488546E-15
|
|
76 -0.5707336283E-01
|
|
77 -0.6754341668E-01
|
|
78 0.2679838834E+01
|
|
79 0.5184127202E+00
|
|
80 0.1905915900E+00
|
|
81 -0.2151920139E-15
|
|
82 -0.3950006115E+01
|
|
83 -0.2237502424E+01
|
|
84 0.2015538788E-15
|
|
85 0.2401799674E+00
|
|
86 0.6408223220E-01
|
|
87 -0.3042631349E+00
|
|
88 0.3674320573E+00
|
|
89 0.6781128338E-16
|
|
90 -0.2904467816E-15
|
|
91 -0.3239807841E-01
|
|
92 -0.1822444913E+01
|
|
93 0.3018213475E+00
|
|
94 -0.2288618255E-01
|
|
95 -0.5399241410E-15
|
|
96 0.3401149081E-01
|
|
97 0.2149450768E+01
|
|
98 -0.3190072905E+00
|
|
99 -0.9392819281E-01
|
|
100 0.8586867329E-16
|
|
101 -0.7222868200E-03
|
|
102 -0.3282647482E+00
|
|
103 0.2125046168E+00
|
|
104 0.5178648496E-01
|
|
105 -0.2274595268E-15
|
|
106 -0.3239807841E-01
|
|
107 -0.1822444913E+01
|
|
108 -0.3018213475E+00
|
|
109 0.2288618255E-01
|
|
110 -0.2319612115E-15
|
|
111 0.3401149081E-01
|
|
112 0.2149450768E+01
|
|
113 0.3190072905E+00
|
|
114 0.9392819281E-01
|
|
115 0.8473571048E-16
|
|
116 -0.7222868210E-03
|
|
117 -0.3282647482E+00
|
|
118 -0.2125046168E+00
|
|
119 -0.5178648496E-01
|
|
120 0.1061047928E-15
|
|
Sym= 1
|
|
Ene= 2.05777393499842
|
|
Spin= Alpha
|
|
Occup= 2.323293349074350E-004
|
|
1 -0.5442625001E-03
|
|
2 -0.2215052308E-02
|
|
3 0.4854980924E-02
|
|
4 0.5820642872E+00
|
|
5 -0.7869181340E-03
|
|
6 -0.1630097848E-15
|
|
7 0.2632006039E+01
|
|
8 0.1664793802E-02
|
|
9 -0.6886298531E-15
|
|
10 0.5438288115E-03
|
|
11 -0.4545582341E-03
|
|
12 -0.8926932552E-04
|
|
13 -0.9270877508E+00
|
|
14 -0.1660314705E-15
|
|
15 0.1302339718E-15
|
|
16 -0.4078357590E-03
|
|
17 -0.2337050562E-02
|
|
18 -0.4958973259E-02
|
|
19 0.2942525290E+00
|
|
20 0.5024416675E+00
|
|
21 -0.5201311365E-15
|
|
22 0.1301723778E+01
|
|
23 0.2284379898E+01
|
|
24 0.1372050101E-14
|
|
25 0.6953323637E+00
|
|
26 -0.6965579098E+00
|
|
27 0.1225620168E-02
|
|
28 0.4670189809E+00
|
|
29 0.3492002916E-15
|
|
30 -0.3070454939E-15
|
|
31 0.2913382868E-03
|
|
32 0.2093188638E-02
|
|
33 0.8102341417E-02
|
|
34 -0.2955762457E+00
|
|
35 0.5021268378E+00
|
|
36 0.3562406124E-15
|
|
37 -0.1303636297E+01
|
|
38 0.2284866562E+01
|
|
39 -0.1267248497E-14
|
|
40 -0.6940362913E+00
|
|
41 0.6958880438E+00
|
|
42 -0.1851720199E-02
|
|
43 0.4681483083E+00
|
|
44 -0.8404489386E-15
|
|
45 0.1275510053E-16
|
|
46 -0.5442625189E-03
|
|
47 -0.2215052368E-02
|
|
48 0.4854981268E-02
|
|
49 -0.5820642872E+00
|
|
50 0.7869181246E-03
|
|
51 -0.4082938840E-15
|
|
52 -0.2632006039E+01
|
|
53 -0.1664793603E-02
|
|
54 0.6402331475E-15
|
|
55 0.5438288128E-03
|
|
56 -0.4545582273E-03
|
|
57 -0.8926933402E-04
|
|
58 -0.9270877508E+00
|
|
59 -0.3692077542E-15
|
|
60 0.3894663254E-15
|
|
61 -0.4078357417E-03
|
|
62 -0.2337050530E-02
|
|
63 -0.4958973638E-02
|
|
64 -0.2942525290E+00
|
|
65 -0.5024416675E+00
|
|
66 -0.1778490449E-15
|
|
67 -0.1301723778E+01
|
|
68 -0.2284379898E+01
|
|
69 -0.4192057962E-15
|
|
70 0.6953323637E+00
|
|
71 -0.6965579098E+00
|
|
72 0.1225620200E-02
|
|
73 0.4670189809E+00
|
|
74 -0.2385915419E-15
|
|
75 -0.2478518289E-15
|
|
76 0.2913382735E-03
|
|
77 0.2093188605E-02
|
|
78 0.8102341795E-02
|
|
79 0.2955762457E+00
|
|
80 -0.5021268378E+00
|
|
81 -0.1968074561E-15
|
|
82 0.1303636296E+01
|
|
83 -0.2284866562E+01
|
|
84 0.4495903613E-15
|
|
85 -0.6940362913E+00
|
|
86 0.6958880438E+00
|
|
87 -0.1851720231E-02
|
|
88 0.4681483083E+00
|
|
89 -0.2763111041E-15
|
|
90 0.6457094697E-16
|
|
91 0.1869290988E-02
|
|
92 -0.7364625264E-02
|
|
93 0.1824858192E+00
|
|
94 0.3106173243E+00
|
|
95 0.7513883293E-15
|
|
96 -0.4103874909E-02
|
|
97 0.4454553927E-02
|
|
98 -0.1841071707E+00
|
|
99 0.3087667093E+00
|
|
100 -0.1836169810E-15
|
|
101 0.2368908300E-03
|
|
102 -0.1835330658E-02
|
|
103 -0.3572230303E+00
|
|
104 0.3935700007E-03
|
|
105 -0.6169475130E-16
|
|
106 0.1869290994E-02
|
|
107 -0.7364625290E-02
|
|
108 -0.1824858192E+00
|
|
109 -0.3106173243E+00
|
|
110 0.7329260192E-15
|
|
111 -0.4103874918E-02
|
|
112 0.4454553953E-02
|
|
113 0.1841071707E+00
|
|
114 -0.3087667093E+00
|
|
115 0.1474525700E-15
|
|
116 0.2368908273E-03
|
|
117 -0.1835330702E-02
|
|
118 0.3572230303E+00
|
|
119 -0.3935700053E-03
|
|
120 0.1331972153E-15
|
|
Sym= 1
|
|
Ene= 1.98628527307182
|
|
Spin= Alpha
|
|
Occup= 2.104870611641430E-004
|
|
1 0.1216296540E+00
|
|
2 0.4592856577E+00
|
|
3 -0.1661910901E+01
|
|
4 0.2252414436E-03
|
|
5 0.6138043718E+00
|
|
6 0.2648021232E-15
|
|
7 -0.2996223787E-02
|
|
8 -0.1007346034E+01
|
|
9 0.1775579130E-16
|
|
10 -0.9921995565E+00
|
|
11 0.8682607204E+00
|
|
12 0.1239391514E+00
|
|
13 0.4412445713E-04
|
|
14 0.1047208429E-15
|
|
15 -0.4272482830E-15
|
|
16 -0.1241521013E+00
|
|
17 -0.4684037479E+00
|
|
18 0.1713646876E+01
|
|
19 0.5296159046E+00
|
|
20 -0.3046224767E+00
|
|
21 0.2076593526E-15
|
|
22 -0.8968778700E+00
|
|
23 0.4944687539E+00
|
|
24 -0.4867478232E-15
|
|
25 -0.3992998756E+00
|
|
26 0.5246166939E+00
|
|
27 -0.1253163976E+00
|
|
28 0.9305389695E+00
|
|
29 -0.5428042316E-15
|
|
30 -0.1307984043E-15
|
|
31 0.1248049064E+00
|
|
32 0.4712193402E+00
|
|
33 -0.1714814324E+01
|
|
34 -0.5319166122E+00
|
|
35 -0.3050772566E+00
|
|
36 0.5557024358E-15
|
|
37 0.8929904662E+00
|
|
38 0.4935960696E+00
|
|
39 -0.2912428387E-15
|
|
40 0.4004584086E+00
|
|
41 -0.5253057394E+00
|
|
42 0.1248469187E+00
|
|
43 0.9317336237E+00
|
|
44 0.3381374130E-16
|
|
45 0.2746917889E-15
|
|
46 -0.1216296540E+00
|
|
47 -0.4592856577E+00
|
|
48 0.1661910901E+01
|
|
49 0.2252414592E-03
|
|
50 0.6138043718E+00
|
|
51 -0.2649306173E-15
|
|
52 -0.2996223801E-02
|
|
53 -0.1007346034E+01
|
|
54 0.4433264785E-15
|
|
55 0.9921995565E+00
|
|
56 -0.8682607204E+00
|
|
57 -0.1239391514E+00
|
|
58 -0.4412444060E-04
|
|
59 0.5389103152E-16
|
|
60 -0.4044482055E-16
|
|
61 0.1241521013E+00
|
|
62 0.4684037479E+00
|
|
63 -0.1713646876E+01
|
|
64 0.5296159046E+00
|
|
65 -0.3046224767E+00
|
|
66 0.1238571057E-15
|
|
67 -0.8968778700E+00
|
|
68 0.4944687539E+00
|
|
69 -0.1887891475E-15
|
|
70 0.3992998756E+00
|
|
71 -0.5246166939E+00
|
|
72 0.1253163976E+00
|
|
73 -0.9305389695E+00
|
|
74 -0.6943253146E-16
|
|
75 0.1280232413E-15
|
|
76 -0.1248049064E+00
|
|
77 -0.4712193402E+00
|
|
78 0.1714814324E+01
|
|
79 -0.5319166122E+00
|
|
80 -0.3050772566E+00
|
|
81 -0.3974073817E-15
|
|
82 0.8929904662E+00
|
|
83 0.4935960695E+00
|
|
84 0.4442877483E-15
|
|
85 -0.4004584086E+00
|
|
86 0.5253057394E+00
|
|
87 -0.1248469187E+00
|
|
88 -0.9317336237E+00
|
|
89 0.3305532973E-15
|
|
90 0.1665509280E-15
|
|
91 0.7378552237E+00
|
|
92 -0.1337529415E+01
|
|
93 0.3485391564E+00
|
|
94 -0.1968428140E+00
|
|
95 -0.8554787356E-16
|
|
96 -0.7411032270E+00
|
|
97 0.1333026119E+01
|
|
98 -0.3516493901E+00
|
|
99 -0.1986130850E+00
|
|
100 -0.1665806737E-15
|
|
101 0.7498355019E+00
|
|
102 -0.1325362157E+01
|
|
103 0.6839186277E-03
|
|
104 0.4057193566E+00
|
|
105 -0.1313346655E-15
|
|
106 -0.7378552237E+00
|
|
107 0.1337529415E+01
|
|
108 0.3485391564E+00
|
|
109 -0.1968428140E+00
|
|
110 -0.1085300560E-15
|
|
111 0.7411032270E+00
|
|
112 -0.1333026119E+01
|
|
113 -0.3516493901E+00
|
|
114 -0.1986130850E+00
|
|
115 -0.2554788008E-15
|
|
116 -0.7498355019E+00
|
|
117 0.1325362157E+01
|
|
118 0.6839186218E-03
|
|
119 0.4057193566E+00
|
|
120 0.1791541834E-15
|
|
Sym= 1
|
|
Ene= 2.24000776999883
|
|
Spin= Alpha
|
|
Occup= 1.819929446140140E-004
|
|
1 0.3465782438E+00
|
|
2 0.1360419544E+01
|
|
3 -0.4148597810E+01
|
|
4 -0.4074311203E-01
|
|
5 0.5950938196E+00
|
|
6 0.1267254100E-15
|
|
7 -0.1110446281E+00
|
|
8 0.2305899939E+01
|
|
9 0.5209611131E-16
|
|
10 -0.5795719412E+00
|
|
11 0.5353101062E+00
|
|
12 0.4426079386E-01
|
|
13 -0.6545533360E-02
|
|
14 -0.2960143055E-16
|
|
15 -0.2364924490E-15
|
|
16 -0.1379024890E+00
|
|
17 -0.5389770289E+00
|
|
18 0.1668118032E+01
|
|
19 0.3599576911E+00
|
|
20 0.1719387464E+00
|
|
21 0.8856702829E-15
|
|
22 0.1207295174E+01
|
|
23 0.2871096639E+00
|
|
24 -0.9797349523E-15
|
|
25 -0.1206178912E+00
|
|
26 0.1431423714E+00
|
|
27 -0.2252440799E-01
|
|
28 0.1975592437E+00
|
|
29 0.9991648795E-16
|
|
30 0.9104442586E-16
|
|
31 -0.2099149578E+00
|
|
32 -0.8260848336E+00
|
|
33 0.2491601415E+01
|
|
34 0.4601543929E+00
|
|
35 -0.6399501290E-01
|
|
36 0.8240530100E-16
|
|
37 0.1584773426E+01
|
|
38 0.5909946942E-01
|
|
39 -0.2126494866E-16
|
|
40 -0.1823934660E+00
|
|
41 0.2055732136E+00
|
|
42 -0.2317889154E-01
|
|
43 -0.3269196624E+00
|
|
44 0.9693122632E-16
|
|
45 -0.1961919775E-15
|
|
46 0.3465782438E+00
|
|
47 0.1360419544E+01
|
|
48 -0.4148597810E+01
|
|
49 0.4074311205E-01
|
|
50 -0.5950938196E+00
|
|
51 0.3933157922E-15
|
|
52 0.1110446279E+00
|
|
53 -0.2305899939E+01
|
|
54 -0.5697396735E-15
|
|
55 -0.5795719412E+00
|
|
56 0.5353101061E+00
|
|
57 0.4426079387E-01
|
|
58 -0.6545533332E-02
|
|
59 0.1779991269E-16
|
|
60 0.1482619314E-15
|
|
61 -0.1379024890E+00
|
|
62 -0.5389770290E+00
|
|
63 0.1668118032E+01
|
|
64 -0.3599576911E+00
|
|
65 -0.1719387464E+00
|
|
66 0.1462487760E-15
|
|
67 -0.1207295174E+01
|
|
68 -0.2871096642E+00
|
|
69 0.1908322226E-15
|
|
70 -0.1206178912E+00
|
|
71 0.1431423715E+00
|
|
72 -0.2252440799E-01
|
|
73 0.1975592436E+00
|
|
74 0.2040773771E-15
|
|
75 0.9361894978E-16
|
|
76 -0.2099149578E+00
|
|
77 -0.8260848336E+00
|
|
78 0.2491601415E+01
|
|
79 -0.4601543929E+00
|
|
80 0.6399501292E-01
|
|
81 0.3805317794E-15
|
|
82 -0.1584773426E+01
|
|
83 -0.5909946934E-01
|
|
84 -0.2639535364E-15
|
|
85 -0.1823934660E+00
|
|
86 0.2055732136E+00
|
|
87 -0.2317889156E-01
|
|
88 -0.3269196623E+00
|
|
89 0.4641316757E-15
|
|
90 -0.2596098889E-15
|
|
91 0.3243777525E+00
|
|
92 0.4331940834E+00
|
|
93 0.8715319532E-01
|
|
94 -0.4347663149E+00
|
|
95 -0.2476656640E-15
|
|
96 0.5336671478E+00
|
|
97 0.6967130671E+00
|
|
98 0.2695635852E+00
|
|
99 0.4900904406E+00
|
|
100 0.1950618551E-15
|
|
101 -0.8620961992E+00
|
|
102 -0.1134603557E+01
|
|
103 -0.4551663203E-01
|
|
104 -0.7735687850E+00
|
|
105 0.1673101846E-15
|
|
106 0.3243777525E+00
|
|
107 0.4331940833E+00
|
|
108 -0.8715319528E-01
|
|
109 0.4347663149E+00
|
|
110 0.1402243910E-15
|
|
111 0.5336671477E+00
|
|
112 0.6967130670E+00
|
|
113 -0.2695635851E+00
|
|
114 -0.4900904406E+00
|
|
115 0.1744003438E-15
|
|
116 -0.8620961993E+00
|
|
117 -0.1134603557E+01
|
|
118 0.4551663207E-01
|
|
119 0.7735687850E+00
|
|
120 0.5894427782E-16
|
|
Sym= 1
|
|
Ene= 2.20482749983875
|
|
Spin= Alpha
|
|
Occup= 1.818503295771270E-004
|
|
1 -0.4165529332E-01
|
|
2 -0.1656418678E+00
|
|
3 0.4826386571E+00
|
|
4 -0.3536947423E+00
|
|
5 -0.8060764189E-01
|
|
6 -0.5054889141E-15
|
|
7 -0.9240964194E+00
|
|
8 -0.2931274128E+00
|
|
9 0.5256676527E-15
|
|
10 0.7394022510E-01
|
|
11 -0.7300668881E-01
|
|
12 -0.9334007381E-03
|
|
13 -0.3920090015E-01
|
|
14 0.4641298253E-16
|
|
15 -0.1053740950E-14
|
|
16 0.3222558849E+00
|
|
17 0.1265831569E+01
|
|
18 -0.3846781008E+01
|
|
19 -0.4088748207E+00
|
|
20 0.4010021561E+00
|
|
21 0.1383192931E-15
|
|
22 -0.1678342866E+01
|
|
23 0.1384585164E+01
|
|
24 -0.7600957077E-15
|
|
25 0.2309484031E+00
|
|
26 -0.2711283776E+00
|
|
27 0.4017938959E-01
|
|
28 -0.5245883521E+00
|
|
29 -0.2336843897E-16
|
|
30 -0.7355091892E-16
|
|
31 -0.2795539024E+00
|
|
32 -0.1095777100E+01
|
|
33 0.3359433303E+01
|
|
34 0.3024370374E+00
|
|
35 0.4237426988E+00
|
|
36 0.4513629817E-15
|
|
37 0.1327488412E+01
|
|
38 0.1406668098E+01
|
|
39 0.1546687959E-15
|
|
40 -0.1882635988E+00
|
|
41 0.2271183717E+00
|
|
42 -0.3885313537E-01
|
|
43 -0.4550635991E+00
|
|
44 0.6433436170E-16
|
|
45 0.4569898604E-15
|
|
46 -0.4165529327E-01
|
|
47 -0.1656418676E+00
|
|
48 0.4826386557E+00
|
|
49 0.3536947423E+00
|
|
50 0.8060764199E-01
|
|
51 -0.1586950799E-15
|
|
52 0.9240964191E+00
|
|
53 0.2931274133E+00
|
|
54 0.4400816688E-15
|
|
55 0.7394022513E-01
|
|
56 -0.7300668889E-01
|
|
57 -0.9334006915E-03
|
|
58 -0.3920090011E-01
|
|
59 0.4348455736E-15
|
|
60 -0.4096096924E-16
|
|
61 0.3222558849E+00
|
|
62 0.1265831569E+01
|
|
63 -0.3846781008E+01
|
|
64 0.4088748207E+00
|
|
65 -0.4010021561E+00
|
|
66 -0.6161560277E-15
|
|
67 0.1678342865E+01
|
|
68 -0.1384585164E+01
|
|
69 0.5717979493E-15
|
|
70 0.2309484030E+00
|
|
71 -0.2711283775E+00
|
|
72 0.4017938960E-01
|
|
73 -0.5245883521E+00
|
|
74 0.3560932496E-15
|
|
75 0.1287507089E-15
|
|
76 -0.2795539024E+00
|
|
77 -0.1095777100E+01
|
|
78 0.3359433305E+01
|
|
79 -0.3024370374E+00
|
|
80 -0.4237426987E+00
|
|
81 0.8125741289E-16
|
|
82 -0.1327488411E+01
|
|
83 -0.1406668098E+01
|
|
84 -0.3216852012E-15
|
|
85 -0.1882635987E+00
|
|
86 0.2271183716E+00
|
|
87 -0.3885313540E-01
|
|
88 -0.4550635991E+00
|
|
89 0.3145152214E-15
|
|
90 0.1387567580E-15
|
|
91 -0.8045312326E+00
|
|
92 -0.1058528092E+01
|
|
93 -0.6950170697E+00
|
|
94 0.2407382476E+00
|
|
95 -0.2787399586E-16
|
|
96 0.6839711156E+00
|
|
97 0.9063108863E+00
|
|
98 0.6413268917E+00
|
|
99 0.1198352780E+00
|
|
100 0.4830387192E-16
|
|
101 0.1197115026E+00
|
|
102 0.1541212120E+00
|
|
103 -0.3612458332E+00
|
|
104 0.1062337047E+00
|
|
105 -0.2565918392E-16
|
|
106 -0.8045312325E+00
|
|
107 -0.1058528092E+01
|
|
108 0.6950170697E+00
|
|
109 -0.2407382474E+00
|
|
110 0.3415038160E-15
|
|
111 0.6839711154E+00
|
|
112 0.9063108860E+00
|
|
113 -0.6413268916E+00
|
|
114 -0.1198352778E+00
|
|
115 0.6639903663E-16
|
|
116 0.1197115023E+00
|
|
117 0.1541212116E+00
|
|
118 0.3612458332E+00
|
|
119 -0.1062337046E+00
|
|
120 0.5400638950E-15
|
|
Sym= 1
|
|
Ene= 1.53613988395655
|
|
Spin= Alpha
|
|
Occup= 1.818025904665350E-004
|
|
1 0.1734612966E+00
|
|
2 0.6020681207E+00
|
|
3 -0.4234279084E+01
|
|
4 -0.1491713986E-01
|
|
5 -0.2776566600E+00
|
|
6 -0.1441898679E-14
|
|
7 0.4634735551E+00
|
|
8 -0.1273367001E+01
|
|
9 0.8444002301E-15
|
|
10 0.6607185501E-01
|
|
11 -0.2087537848E+00
|
|
12 0.1426819334E+00
|
|
13 0.4248335187E-01
|
|
14 0.8978751055E-16
|
|
15 -0.4833099604E-16
|
|
16 0.4671357959E-01
|
|
17 0.1508361009E+00
|
|
18 -0.1416407404E+01
|
|
19 0.6056972206E-01
|
|
20 -0.1994945822E+00
|
|
21 -0.3534143776E-16
|
|
22 0.1720552518E+01
|
|
23 0.1749943338E+01
|
|
24 -0.2782756789E-15
|
|
25 -0.2815398289E+00
|
|
26 0.2257645530E+00
|
|
27 0.5577528082E-01
|
|
28 -0.4601796639E-01
|
|
29 -0.3078165430E-15
|
|
30 0.7759427184E-15
|
|
31 -0.1178247988E+00
|
|
32 -0.4190149596E+00
|
|
33 0.2563644292E+01
|
|
34 -0.6753567935E-01
|
|
35 -0.1863958378E+00
|
|
36 -0.4872571975E-15
|
|
37 -0.1648411109E+01
|
|
38 0.1256714591E+01
|
|
39 0.7562287821E-15
|
|
40 0.2579204739E+00
|
|
41 -0.1757977644E+00
|
|
42 -0.8212271096E-01
|
|
43 -0.3444644205E-01
|
|
44 -0.4764034333E-15
|
|
45 0.1038291617E-14
|
|
46 -0.1734612966E+00
|
|
47 -0.6020681207E+00
|
|
48 0.4234279084E+01
|
|
49 -0.1491713973E-01
|
|
50 -0.2776566600E+00
|
|
51 -0.9342700630E-16
|
|
52 0.4634735554E+00
|
|
53 -0.1273367001E+01
|
|
54 0.1556933325E-16
|
|
55 -0.6607185502E-01
|
|
56 0.2087537848E+00
|
|
57 -0.1426819334E+00
|
|
58 -0.4248335188E-01
|
|
59 0.2807394236E-15
|
|
60 -0.7798698788E-15
|
|
61 -0.4671357949E-01
|
|
62 -0.1508361005E+00
|
|
63 0.1416407403E+01
|
|
64 0.6056972218E-01
|
|
65 -0.1994945823E+00
|
|
66 -0.4576307603E-15
|
|
67 0.1720552519E+01
|
|
68 0.1749943338E+01
|
|
69 -0.7961458182E-16
|
|
70 0.2815398289E+00
|
|
71 -0.2257645530E+00
|
|
72 -0.5577528081E-01
|
|
73 0.4601796622E-01
|
|
74 -0.2924940901E-15
|
|
75 -0.1884667346E-15
|
|
76 0.1178247987E+00
|
|
77 0.4190149591E+00
|
|
78 -0.2563644290E+01
|
|
79 -0.6753567948E-01
|
|
80 -0.1863958379E+00
|
|
81 -0.6177966413E-15
|
|
82 -0.1648411109E+01
|
|
83 0.1256714590E+01
|
|
84 0.8574755938E-15
|
|
85 -0.2579204740E+00
|
|
86 0.1757977645E+00
|
|
87 0.8212271094E-01
|
|
88 0.3444644187E-01
|
|
89 -0.6835357663E-15
|
|
90 0.1306203123E-15
|
|
91 0.4432552527E+00
|
|
92 0.5078259822E+00
|
|
93 0.4773279531E-01
|
|
94 -0.4659286242E+00
|
|
95 -0.3046502273E-15
|
|
96 -0.5945471660E+00
|
|
97 -0.6130811731E+00
|
|
98 -0.1006159484E+00
|
|
99 -0.4120334521E+00
|
|
100 0.3937718704E-15
|
|
101 -0.9911748138E+00
|
|
102 -0.1087715098E+01
|
|
103 -0.7340350489E-01
|
|
104 -0.5445839189E+00
|
|
105 0.4505369367E-16
|
|
106 -0.4432552530E+00
|
|
107 -0.5078259826E+00
|
|
108 0.4773279555E-01
|
|
109 -0.4659286242E+00
|
|
110 0.1985272562E-15
|
|
111 0.5945471663E+00
|
|
112 0.6130811734E+00
|
|
113 -0.1006159487E+00
|
|
114 -0.4120334522E+00
|
|
115 0.4146210859E-15
|
|
116 0.9911748138E+00
|
|
117 0.1087715098E+01
|
|
118 -0.7340350476E-01
|
|
119 -0.5445839189E+00
|
|
120 -0.2625148648E-15
|
|
Sym= 1
|
|
Ene= 1.54308866646511
|
|
Spin= Alpha
|
|
Occup= 1.813392246108260E-004
|
|
1 -0.4215091989E-01
|
|
2 -0.1582894917E+00
|
|
3 0.7157408024E+00
|
|
4 -0.1559592984E+00
|
|
5 -0.3288138611E-02
|
|
6 0.2735927743E-15
|
|
7 0.2522421116E+01
|
|
8 0.6910363291E-01
|
|
9 -0.1148927722E-15
|
|
10 0.1914734231E-01
|
|
11 -0.2879693965E-02
|
|
12 -0.1626764925E-01
|
|
13 0.2951113851E+00
|
|
14 0.2738714386E-15
|
|
15 -0.5910198529E-15
|
|
16 -0.1695974814E+00
|
|
17 -0.5956095605E+00
|
|
18 0.3908678176E+01
|
|
19 -0.2477406142E+00
|
|
20 0.6908253910E-01
|
|
21 -0.1753706785E-15
|
|
22 -0.6353283086E+00
|
|
23 0.1364204305E+01
|
|
24 -0.1023685664E-16
|
|
25 0.4661323007E-01
|
|
26 0.8323219016E-01
|
|
27 -0.1298454226E+00
|
|
28 -0.1869696967E+00
|
|
29 0.3983173637E-15
|
|
30 -0.2901928741E-15
|
|
31 -0.1331266466E+00
|
|
32 -0.4574056074E+00
|
|
33 0.3373772206E+01
|
|
34 -0.2526771820E+00
|
|
35 -0.4217978612E-01
|
|
36 0.5443828260E-15
|
|
37 -0.8032676159E-01
|
|
38 -0.1958269489E+01
|
|
39 -0.3716124024E-15
|
|
40 -0.1844840977E-01
|
|
41 0.1348398053E+00
|
|
42 -0.1163913954E+00
|
|
43 0.2157047462E+00
|
|
44 0.1363428504E-15
|
|
45 0.7940591732E-15
|
|
46 0.4215091992E-01
|
|
47 0.1582894918E+00
|
|
48 -0.7157408027E+00
|
|
49 -0.1559592984E+00
|
|
50 -0.3288138654E-02
|
|
51 -0.1623128789E-15
|
|
52 0.2522421117E+01
|
|
53 0.6910363274E-01
|
|
54 0.2846384200E-15
|
|
55 -0.1914734235E-01
|
|
56 0.2879694004E-02
|
|
57 0.1626764925E-01
|
|
58 -0.2951113851E+00
|
|
59 0.3623418487E-15
|
|
60 -0.4604302173E-16
|
|
61 0.1695974814E+00
|
|
62 0.5956095605E+00
|
|
63 -0.3908678176E+01
|
|
64 -0.2477406142E+00
|
|
65 0.6908253906E-01
|
|
66 -0.2936044952E-15
|
|
67 -0.6353283086E+00
|
|
68 0.1364204305E+01
|
|
69 0.6477284933E-15
|
|
70 -0.4661323006E-01
|
|
71 -0.8323219017E-01
|
|
72 0.1298454226E+00
|
|
73 0.1869696966E+00
|
|
74 0.1214182018E-16
|
|
75 -0.3209507664E-15
|
|
76 0.1331266465E+00
|
|
77 0.4574056073E+00
|
|
78 -0.3373772205E+01
|
|
79 -0.2526771820E+00
|
|
80 -0.4217978614E-01
|
|
81 0.6355889891E-15
|
|
82 -0.8032676180E-01
|
|
83 -0.1958269490E+01
|
|
84 -0.1234118465E-14
|
|
85 0.1844840974E-01
|
|
86 -0.1348398053E+00
|
|
87 0.1163913954E+00
|
|
88 -0.2157047463E+00
|
|
89 -0.3460908070E-17
|
|
90 0.4213353422E-16
|
|
91 -0.9258686623E+00
|
|
92 -0.9872413520E+00
|
|
93 -0.4878836809E+00
|
|
94 0.1217317794E+00
|
|
95 -0.3334244648E-16
|
|
96 -0.8186266325E+00
|
|
97 -0.9040860926E+00
|
|
98 -0.5328216605E+00
|
|
99 -0.3289562409E-02
|
|
100 0.4660063361E-15
|
|
101 0.7906764931E-01
|
|
102 0.5172873808E-01
|
|
103 -0.4014325753E+00
|
|
104 0.8838734186E-02
|
|
105 0.3657867648E-16
|
|
106 0.9258686623E+00
|
|
107 0.9872413520E+00
|
|
108 -0.4878836808E+00
|
|
109 0.1217317794E+00
|
|
110 -0.2806286990E-15
|
|
111 0.8186266326E+00
|
|
112 0.9040860927E+00
|
|
113 -0.5328216605E+00
|
|
114 -0.3289562456E-02
|
|
115 0.1554968999E-15
|
|
116 -0.7906764937E-01
|
|
117 -0.5172873816E-01
|
|
118 -0.4014325752E+00
|
|
119 0.8838734242E-02
|
|
120 0.3011683241E-15
|
|
Sym= 1
|
|
Ene= 1.38979660947144
|
|
Spin= Alpha
|
|
Occup= 1.419021111420090E-004
|
|
1 -0.2423816270E-01
|
|
2 -0.3861879263E-01
|
|
3 0.9875894377E+00
|
|
4 0.5613987854E-03
|
|
5 0.2412988012E+00
|
|
6 0.9226401626E-16
|
|
7 0.3840173337E-01
|
|
8 0.5481062289E+00
|
|
9 -0.2502226411E-15
|
|
10 -0.1533559447E+00
|
|
11 0.2520368833E+00
|
|
12 -0.9868128735E-01
|
|
13 0.1143289981E-02
|
|
14 0.3329769530E-15
|
|
15 -0.9915731827E-17
|
|
16 -0.4345801500E-01
|
|
17 -0.1021383468E+00
|
|
18 0.1348396957E+01
|
|
19 -0.2193052304E+00
|
|
20 0.1327779578E+00
|
|
21 0.2322255675E-15
|
|
22 -0.3765624994E+00
|
|
23 0.2837648390E+00
|
|
24 0.4964622494E-15
|
|
25 0.1701123726E+00
|
|
26 -0.4270189769E-01
|
|
27 -0.1274100596E+00
|
|
28 -0.2106226558E+00
|
|
29 0.6085242597E-15
|
|
30 -0.4907473650E-15
|
|
31 -0.3876549128E-01
|
|
32 -0.8643106395E-01
|
|
33 0.1262577428E+01
|
|
34 -0.2140213089E+00
|
|
35 -0.1363073382E+00
|
|
36 0.3222155964E-15
|
|
37 -0.4191560867E+00
|
|
38 -0.2511939235E+00
|
|
39 -0.1144678794E-14
|
|
40 0.1698866470E+00
|
|
41 -0.4875254386E-01
|
|
42 -0.1211341758E+00
|
|
43 0.2071045647E+00
|
|
44 0.2709956811E-15
|
|
45 0.1230053177E-15
|
|
46 -0.2423816270E-01
|
|
47 -0.3861879263E-01
|
|
48 0.9875894378E+00
|
|
49 -0.5613987858E-03
|
|
50 -0.2412988012E+00
|
|
51 0.5536353097E-15
|
|
52 -0.3840173339E-01
|
|
53 -0.5481062288E+00
|
|
54 0.1921521034E-15
|
|
55 -0.1533559447E+00
|
|
56 0.2520368833E+00
|
|
57 -0.9868128735E-01
|
|
58 0.1143289981E-02
|
|
59 0.1654641583E-16
|
|
60 0.4138858618E-16
|
|
61 -0.4345801499E-01
|
|
62 -0.1021383468E+00
|
|
63 0.1348396957E+01
|
|
64 0.2193052304E+00
|
|
65 -0.1327779578E+00
|
|
66 0.9648265960E-15
|
|
67 0.3765624994E+00
|
|
68 -0.2837648391E+00
|
|
69 -0.1501507873E-14
|
|
70 0.1701123726E+00
|
|
71 -0.4270189769E-01
|
|
72 -0.1274100596E+00
|
|
73 -0.2106226558E+00
|
|
74 -0.1538934805E-15
|
|
75 -0.3383320523E-15
|
|
76 -0.3876549129E-01
|
|
77 -0.8643106397E-01
|
|
78 0.1262577428E+01
|
|
79 0.2140213089E+00
|
|
80 0.1363073381E+00
|
|
81 0.4864068366E-15
|
|
82 0.4191560866E+00
|
|
83 0.2511939234E+00
|
|
84 -0.5359810607E-15
|
|
85 0.1698866470E+00
|
|
86 -0.4875254385E-01
|
|
87 -0.1211341758E+00
|
|
88 0.2071045647E+00
|
|
89 -0.1220724344E-15
|
|
90 -0.2777515462E-15
|
|
91 -0.5415512653E+00
|
|
92 -0.7899194546E+00
|
|
93 -0.4593848290E+00
|
|
94 0.2564824626E+00
|
|
95 -0.3428615432E-15
|
|
96 -0.5322294631E+00
|
|
97 -0.7913755945E+00
|
|
98 -0.4530648040E+00
|
|
99 -0.2565875715E+00
|
|
100 0.3271509118E-15
|
|
101 -0.4936998604E+00
|
|
102 -0.7933482056E+00
|
|
103 0.4461456929E-02
|
|
104 -0.4982326417E+00
|
|
105 -0.5735270488E-16
|
|
106 -0.5415512653E+00
|
|
107 -0.7899194546E+00
|
|
108 0.4593848290E+00
|
|
109 -0.2564824626E+00
|
|
110 -0.2019902152E-15
|
|
111 -0.5322294630E+00
|
|
112 -0.7913755945E+00
|
|
113 0.4530648040E+00
|
|
114 0.2565875715E+00
|
|
115 0.3488300102E-15
|
|
116 -0.4936998604E+00
|
|
117 -0.7933482056E+00
|
|
118 -0.4461456927E-02
|
|
119 0.4982326417E+00
|
|
120 -0.2048548942E-15
|
|
Sym= 1
|
|
Ene= 1.87980242473706
|
|
Spin= Alpha
|
|
Occup= 1.361667797892510E-004
|
|
1 0.3885799598E+00
|
|
2 0.1476781423E+01
|
|
3 -0.5696482950E+01
|
|
4 -0.2609212087E-01
|
|
5 0.3349877112E+00
|
|
6 0.1495198875E-15
|
|
7 -0.7837567069E+00
|
|
8 0.6474702323E+00
|
|
9 -0.5749649291E-15
|
|
10 -0.3549660273E+00
|
|
11 0.2225208675E+00
|
|
12 0.1324451633E+00
|
|
13 0.1820778093E-01
|
|
14 -0.1539008615E-15
|
|
15 0.7700706985E-16
|
|
16 0.2407896781E+00
|
|
17 0.9207797422E+00
|
|
18 -0.3191459708E+01
|
|
19 -0.1585583280E+00
|
|
20 0.1640198858E+00
|
|
21 -0.2421862471E-15
|
|
22 0.1653281228E+01
|
|
23 0.3268101235E+01
|
|
24 0.1084742791E-14
|
|
25 0.5454802462E-01
|
|
26 -0.1331755973E+00
|
|
27 0.7862758689E-01
|
|
28 -0.1646396344E+00
|
|
29 0.4764211935E-15
|
|
30 -0.6345920724E-16
|
|
31 -0.1258005210E+00
|
|
32 -0.4773661470E+00
|
|
33 0.1749199800E+01
|
|
34 0.2823002331E-01
|
|
35 0.1183618879E+00
|
|
36 -0.3520467031E-15
|
|
37 -0.2313747751E+01
|
|
38 0.3792685570E+01
|
|
39 -0.9501737276E-15
|
|
40 -0.2870325208E-01
|
|
41 0.7698032031E-01
|
|
42 -0.4827705212E-01
|
|
43 -0.4579286597E-01
|
|
44 0.1444764510E-15
|
|
45 -0.5275384539E-16
|
|
46 -0.3885799598E+00
|
|
47 -0.1476781423E+01
|
|
48 0.5696482950E+01
|
|
49 -0.2609212087E-01
|
|
50 0.3349877112E+00
|
|
51 0.9397635972E-16
|
|
52 -0.7837567069E+00
|
|
53 0.6474702323E+00
|
|
54 0.1938945589E-15
|
|
55 0.3549660273E+00
|
|
56 -0.2225208675E+00
|
|
57 -0.1324451633E+00
|
|
58 -0.1820778093E-01
|
|
59 0.5553340583E-16
|
|
60 0.2384434036E-15
|
|
61 -0.2407896781E+00
|
|
62 -0.9207797422E+00
|
|
63 0.3191459708E+01
|
|
64 -0.1585583280E+00
|
|
65 0.1640198858E+00
|
|
66 0.4661944464E-15
|
|
67 0.1653281228E+01
|
|
68 0.3268101236E+01
|
|
69 -0.6432244999E-15
|
|
70 -0.5454802462E-01
|
|
71 0.1331755973E+00
|
|
72 -0.7862758689E-01
|
|
73 0.1646396344E+00
|
|
74 -0.3572428859E-15
|
|
75 0.6037763015E-16
|
|
76 0.1258005210E+00
|
|
77 0.4773661470E+00
|
|
78 -0.1749199801E+01
|
|
79 0.2823002331E-01
|
|
80 0.1183618879E+00
|
|
81 0.4178178444E-15
|
|
82 -0.2313747751E+01
|
|
83 0.3792685570E+01
|
|
84 -0.7691510858E-15
|
|
85 0.2870325209E-01
|
|
86 -0.7698032031E-01
|
|
87 0.4827705213E-01
|
|
88 0.4579286597E-01
|
|
89 -0.2612403313E-15
|
|
90 -0.3425306413E-15
|
|
91 0.8411223647E-01
|
|
92 -0.5485966461E+00
|
|
93 -0.4902220454E+00
|
|
94 -0.1750971131E+00
|
|
95 -0.2600685277E-15
|
|
96 -0.1369219037E+00
|
|
97 0.1417932748E+00
|
|
98 0.3368383073E+00
|
|
99 -0.3569085242E+00
|
|
100 -0.1624384383E-16
|
|
101 -0.1060424081E+00
|
|
102 0.8627474674E+00
|
|
103 0.8060950089E-01
|
|
104 0.4929783602E+00
|
|
105 0.2076854095E-15
|
|
106 -0.8411223648E-01
|
|
107 0.5485966461E+00
|
|
108 -0.4902220454E+00
|
|
109 -0.1750971131E+00
|
|
110 0.3895501401E-15
|
|
111 0.1369219037E+00
|
|
112 -0.1417932748E+00
|
|
113 0.3368383073E+00
|
|
114 -0.3569085242E+00
|
|
115 0.3854259723E-15
|
|
116 0.1060424081E+00
|
|
117 -0.8627474674E+00
|
|
118 0.8060950089E-01
|
|
119 0.4929783602E+00
|
|
120 -0.4696459096E-16
|
|
Sym= 1
|
|
Ene= 1.89103921030924
|
|
Spin= Alpha
|
|
Occup= 1.359749982150970E-004
|
|
1 0.6879942491E-01
|
|
2 0.2646202498E+00
|
|
3 -0.9044281899E+00
|
|
4 0.8951717158E-01
|
|
5 0.8097832485E-01
|
|
6 0.4231167019E-15
|
|
7 0.4652037435E+01
|
|
8 0.2200816263E+00
|
|
9 -0.6253890739E-15
|
|
10 -0.7742318005E-01
|
|
11 0.5890810949E-01
|
|
12 0.1851507131E-01
|
|
13 -0.2628748512E-01
|
|
14 0.3683574732E-15
|
|
15 -0.1170209788E-15
|
|
16 -0.2976089704E+00
|
|
17 -0.1130795996E+01
|
|
18 0.4324681198E+01
|
|
19 0.2471291848E+00
|
|
20 -0.6654039230E-01
|
|
21 -0.2064807397E-15
|
|
22 0.1822629168E+01
|
|
23 0.2425908304E+01
|
|
24 0.3395159253E-15
|
|
25 -0.2999143297E-01
|
|
26 0.1336579899E+00
|
|
27 -0.1036665536E+00
|
|
28 0.2230142481E+00
|
|
29 -0.4613803001E-18
|
|
30 0.1731354900E-15
|
|
31 -0.3598963934E+00
|
|
32 -0.1371730539E+01
|
|
33 0.5037357219E+01
|
|
34 0.2865472478E+00
|
|
35 0.1410721687E+00
|
|
36 0.2187591681E-15
|
|
37 0.1220815784E+01
|
|
38 -0.1193009599E+01
|
|
39 -0.9305860673E-16
|
|
40 -0.7217496461E-01
|
|
41 0.1924984004E+00
|
|
42 -0.1203234329E+00
|
|
43 -0.2601833506E+00
|
|
44 0.2600500321E-15
|
|
45 0.1496689464E-15
|
|
46 -0.6879942492E-01
|
|
47 -0.2646202498E+00
|
|
48 0.9044281899E+00
|
|
49 0.8951717158E-01
|
|
50 0.8097832484E-01
|
|
51 0.3501001500E-15
|
|
52 0.4652037435E+01
|
|
53 0.2200816263E+00
|
|
54 0.1390499179E-15
|
|
55 0.7742318005E-01
|
|
56 -0.5890810949E-01
|
|
57 -0.1851507131E-01
|
|
58 0.2628748512E-01
|
|
59 0.1730654349E-15
|
|
60 -0.2419876086E-15
|
|
61 0.2976089704E+00
|
|
62 0.1130795996E+01
|
|
63 -0.4324681198E+01
|
|
64 0.2471291848E+00
|
|
65 -0.6654039230E-01
|
|
66 0.5046630990E-15
|
|
67 0.1822629168E+01
|
|
68 0.2425908304E+01
|
|
69 -0.4530361907E-15
|
|
70 0.2999143297E-01
|
|
71 -0.1336579899E+00
|
|
72 0.1036665536E+00
|
|
73 -0.2230142481E+00
|
|
74 0.8786561735E-16
|
|
75 0.3783938441E-15
|
|
76 0.3598963934E+00
|
|
77 0.1371730539E+01
|
|
78 -0.5037357219E+01
|
|
79 0.2865472478E+00
|
|
80 0.1410721687E+00
|
|
81 0.1622758604E-15
|
|
82 0.1220815784E+01
|
|
83 -0.1193009598E+01
|
|
84 0.1434217039E-15
|
|
85 0.7217496461E-01
|
|
86 -0.1924984004E+00
|
|
87 0.1203234329E+00
|
|
88 0.2601833506E+00
|
|
89 -0.5373696885E-16
|
|
90 -0.1353047005E-15
|
|
91 -0.1228065141E+00
|
|
92 0.6025691185E+00
|
|
93 0.1501417074E+00
|
|
94 -0.4571868521E+00
|
|
95 -0.5079074237E-15
|
|
96 -0.1112117555E+00
|
|
97 0.8133279494E+00
|
|
98 0.3253778273E+00
|
|
99 0.3960806106E+00
|
|
100 0.1226150614E-15
|
|
101 0.3764286505E-01
|
|
102 0.2467262736E+00
|
|
103 -0.5012451699E+00
|
|
104 0.1320375556E+00
|
|
105 -0.2236194452E-15
|
|
106 0.1228065141E+00
|
|
107 -0.6025691185E+00
|
|
108 0.1501417074E+00
|
|
109 -0.4571868521E+00
|
|
110 -0.6779250082E-15
|
|
111 0.1112117555E+00
|
|
112 -0.8133279494E+00
|
|
113 0.3253778273E+00
|
|
114 0.3960806106E+00
|
|
115 -0.2756209081E-16
|
|
116 -0.3764286505E-01
|
|
117 -0.2467262736E+00
|
|
118 -0.5012451699E+00
|
|
119 0.1320375556E+00
|
|
120 -0.1120978969E-15
|
|
Sym= 1
|
|
Ene= 1.81078604594778
|
|
Spin= Alpha
|
|
Occup= 1.303683303488120E-004
|
|
1 -0.4476414455E+00
|
|
2 -0.1497975620E+01
|
|
3 0.8182259042E+01
|
|
4 -0.1121715661E-01
|
|
5 0.2708737232E+00
|
|
6 0.3623485527E-15
|
|
7 -0.4742191636E-01
|
|
8 -0.1686631617E+01
|
|
9 -0.5770987776E-15
|
|
10 0.1683808769E+00
|
|
11 0.4547589487E+00
|
|
12 -0.6231399790E+00
|
|
13 0.4992616506E-02
|
|
14 0.9239022800E-16
|
|
15 -0.5200431817E-17
|
|
16 0.2332381073E+00
|
|
17 0.7824106009E+00
|
|
18 -0.4243863624E+01
|
|
19 -0.4415524307E-01
|
|
20 -0.3334684274E+00
|
|
21 0.1862597210E-16
|
|
22 -0.1445278072E+01
|
|
23 -0.6374166203E+00
|
|
24 0.3933951329E-15
|
|
25 -0.2802064222E+00
|
|
26 -0.4057004946E-01
|
|
27 0.3207762516E+00
|
|
28 0.5602496352E-02
|
|
29 0.9846804433E-16
|
|
30 0.1957279933E-16
|
|
31 0.2111316192E+00
|
|
32 0.7077727104E+00
|
|
33 -0.3840799694E+01
|
|
34 -0.5493174744E-01
|
|
35 0.3405468147E+00
|
|
36 0.2029036125E-15
|
|
37 -0.1342949975E+01
|
|
38 0.7384353750E+00
|
|
39 -0.4021222867E-15
|
|
40 -0.2696017078E+00
|
|
41 -0.2353044332E-01
|
|
42 0.2931322813E+00
|
|
43 -0.1770916545E-02
|
|
44 0.4293276708E-16
|
|
45 0.7718712655E-16
|
|
46 -0.4476414455E+00
|
|
47 -0.1497975620E+01
|
|
48 0.8182259042E+01
|
|
49 0.1121715661E-01
|
|
50 -0.2708737232E+00
|
|
51 0.1975877338E-15
|
|
52 0.4742191634E-01
|
|
53 0.1686631617E+01
|
|
54 0.9821457859E-16
|
|
55 0.1683808769E+00
|
|
56 0.4547589487E+00
|
|
57 -0.6231399790E+00
|
|
58 0.4992616506E-02
|
|
59 0.1064586582E-15
|
|
60 0.2532637106E-17
|
|
61 0.2332381073E+00
|
|
62 0.7824106009E+00
|
|
63 -0.4243863624E+01
|
|
64 0.4415524307E-01
|
|
65 0.3334684274E+00
|
|
66 0.2202894652E-15
|
|
67 0.1445278072E+01
|
|
68 0.6374166203E+00
|
|
69 -0.2321656468E-15
|
|
70 -0.2802064222E+00
|
|
71 -0.4057004946E-01
|
|
72 0.3207762516E+00
|
|
73 0.5602496349E-02
|
|
74 0.1117206944E-15
|
|
75 0.2827996324E-16
|
|
76 0.2111316192E+00
|
|
77 0.7077727104E+00
|
|
78 -0.3840799694E+01
|
|
79 0.5493174743E-01
|
|
80 -0.3405468147E+00
|
|
81 0.3234559943E-15
|
|
82 0.1342949975E+01
|
|
83 -0.7384353750E+00
|
|
84 -0.2446485102E-15
|
|
85 -0.2696017078E+00
|
|
86 -0.2353044332E-01
|
|
87 0.2931322813E+00
|
|
88 -0.1770916550E-02
|
|
89 0.8066027916E-16
|
|
90 0.6829062663E-16
|
|
91 0.5007436400E+00
|
|
92 -0.5460520768E-01
|
|
93 0.3559057312E+00
|
|
94 0.7681822467E-01
|
|
95 -0.3305096585E-15
|
|
96 0.4738967650E+00
|
|
97 -0.1873208004E-01
|
|
98 0.3481660761E+00
|
|
99 -0.9078360845E-01
|
|
100 0.2245419309E-15
|
|
101 -0.1014421147E+01
|
|
102 0.7834868350E-02
|
|
103 -0.8865128421E-02
|
|
104 -0.5663658482E+00
|
|
105 0.1160355165E-15
|
|
106 0.5007436400E+00
|
|
107 -0.5460520768E-01
|
|
108 -0.3559057311E+00
|
|
109 -0.7681822467E-01
|
|
110 -0.1130309807E-15
|
|
111 0.4738967650E+00
|
|
112 -0.1873208002E-01
|
|
113 -0.3481660761E+00
|
|
114 0.9078360845E-01
|
|
115 0.9548821010E-16
|
|
116 -0.1014421147E+01
|
|
117 0.7834868338E-02
|
|
118 0.8865128423E-02
|
|
119 0.5663658482E+00
|
|
120 -0.3330792962E-16
|
|
Sym= 1
|
|
Ene= 1.82462482560001
|
|
Spin= Alpha
|
|
Occup= 1.302832846210220E-004
|
|
1 0.1310922825E-01
|
|
2 0.4476572332E-01
|
|
3 -0.2330431308E+00
|
|
4 -0.3663145615E+00
|
|
5 -0.1603948658E-02
|
|
6 0.1264339728E-14
|
|
7 -0.1484360106E+01
|
|
8 0.8676896217E-01
|
|
9 -0.7334208961E-15
|
|
10 -0.8573246658E-02
|
|
11 -0.6985562291E-02
|
|
12 0.1555880550E-01
|
|
13 0.1389400114E+00
|
|
14 -0.2116952870E-15
|
|
15 0.1874841512E-15
|
|
16 0.3800359974E+00
|
|
17 0.1272698121E+01
|
|
18 -0.6931826987E+01
|
|
19 0.2920623977E+00
|
|
20 0.5323337655E-01
|
|
21 -0.6654651609E-15
|
|
22 -0.8421227899E+00
|
|
23 0.1402099437E+01
|
|
24 0.6390471368E-15
|
|
25 -0.2691121049E+00
|
|
26 -0.2593700682E+00
|
|
27 0.5284820598E+00
|
|
28 0.1545649329E+00
|
|
29 -0.3404082150E-15
|
|
30 -0.2981759967E-15
|
|
31 -0.3933891163E+00
|
|
32 -0.1317289974E+01
|
|
33 0.7182373234E+01
|
|
34 -0.2868197954E+00
|
|
35 0.3293313755E-01
|
|
36 -0.1697667427E-15
|
|
37 0.9495532904E+00
|
|
38 0.1374119067E+01
|
|
39 0.2559015976E-15
|
|
40 0.2856230080E+00
|
|
41 0.2600480706E+00
|
|
42 -0.5456719277E+00
|
|
43 0.1525613414E+00
|
|
44 -0.1851967790E-15
|
|
45 -0.3180189514E-15
|
|
46 0.1310922825E-01
|
|
47 0.4476572331E-01
|
|
48 -0.2330431308E+00
|
|
49 0.3663145615E+00
|
|
50 0.1603948658E-02
|
|
51 0.6872399322E-15
|
|
52 0.1484360106E+01
|
|
53 -0.8676896218E-01
|
|
54 -0.5928831148E-15
|
|
55 -0.8573246658E-02
|
|
56 -0.6985562289E-02
|
|
57 0.1555880550E-01
|
|
58 0.1389400114E+00
|
|
59 -0.1606582069E-15
|
|
60 0.3674205220E-16
|
|
61 0.3800359974E+00
|
|
62 0.1272698121E+01
|
|
63 -0.6931826987E+01
|
|
64 -0.2920623977E+00
|
|
65 -0.5323337654E-01
|
|
66 0.3362581802E-15
|
|
67 0.8421227898E+00
|
|
68 -0.1402099437E+01
|
|
69 -0.1807792270E-15
|
|
70 -0.2691121049E+00
|
|
71 -0.2593700682E+00
|
|
72 0.5284820598E+00
|
|
73 0.1545649329E+00
|
|
74 -0.3103441993E-15
|
|
75 0.5106566131E-15
|
|
76 -0.3933891163E+00
|
|
77 -0.1317289974E+01
|
|
78 0.7182373234E+01
|
|
79 0.2868197954E+00
|
|
80 -0.3293313755E-01
|
|
81 -0.4326336920E-15
|
|
82 -0.9495532904E+00
|
|
83 -0.1374119067E+01
|
|
84 -0.1619767254E-15
|
|
85 0.2856230080E+00
|
|
86 0.2600480706E+00
|
|
87 -0.5456719277E+00
|
|
88 0.1525613414E+00
|
|
89 -0.2295197936E-15
|
|
90 0.1278953177E-15
|
|
91 0.8578677513E+00
|
|
92 -0.1724187557E-01
|
|
93 0.3334111433E+00
|
|
94 -0.3682784375E+00
|
|
95 0.2527626092E-15
|
|
96 -0.8776692870E+00
|
|
97 0.3113957485E-01
|
|
98 -0.3522558951E+00
|
|
99 -0.3612602153E+00
|
|
100 -0.7199661577E-15
|
|
101 0.1209968154E-01
|
|
102 -0.2661569049E-01
|
|
103 -0.2860183303E+00
|
|
104 0.4487178644E-02
|
|
105 -0.8039271104E-16
|
|
106 0.8578677513E+00
|
|
107 -0.1724187556E-01
|
|
108 -0.3334111433E+00
|
|
109 0.3682784375E+00
|
|
110 -0.2959414012E-15
|
|
111 -0.8776692870E+00
|
|
112 0.3113957485E-01
|
|
113 0.3522558951E+00
|
|
114 0.3612602153E+00
|
|
115 -0.3947640184E-16
|
|
116 0.1209968154E-01
|
|
117 -0.2661569048E-01
|
|
118 0.2860183303E+00
|
|
119 -0.4487178644E-02
|
|
120 -0.1873125486E-15
|
|
Sym= 1
|
|
Ene= 1.60489908154114
|
|
Spin= Alpha
|
|
Occup= 1.245466858681690E-004
|
|
1 -0.2017244450E+00
|
|
2 -0.7268560449E+00
|
|
3 0.7073595681E+01
|
|
4 0.6900140288E-03
|
|
5 -0.3271181881E+00
|
|
6 0.1605013895E-15
|
|
7 -0.4532230997E-02
|
|
8 -0.5509713301E+01
|
|
9 -0.2730268931E-15
|
|
10 0.5587629455E+00
|
|
11 -0.5341890772E+00
|
|
12 -0.2457395113E-01
|
|
13 -0.9027188179E-03
|
|
14 -0.2793176148E-16
|
|
15 0.2040948556E-15
|
|
16 0.2234954587E+00
|
|
17 0.8083748158E+00
|
|
18 -0.7430949541E+01
|
|
19 -0.2938030112E+00
|
|
20 0.1720444391E+00
|
|
21 -0.3414675827E-16
|
|
22 -0.4685411757E+01
|
|
23 0.2888983253E+01
|
|
24 0.3220182415E-15
|
|
25 0.2617563173E+00
|
|
26 -0.2956610652E+00
|
|
27 0.3390483763E-01
|
|
28 -0.5562895499E+00
|
|
29 0.6475463017E-17
|
|
30 -0.7605626963E-16
|
|
31 -0.2232253381E+00
|
|
32 -0.8077355675E+00
|
|
33 0.7412460964E+01
|
|
34 0.2954508852E+00
|
|
35 0.1721800388E+00
|
|
36 -0.2994234928E-15
|
|
37 0.4693825614E+01
|
|
38 0.2899235210E+01
|
|
39 0.1294596667E-15
|
|
40 -0.2620750125E+00
|
|
41 0.2955246752E+00
|
|
42 -0.3344973016E-01
|
|
43 -0.5583453464E+00
|
|
44 -0.1558152433E-15
|
|
45 -0.8035142474E-16
|
|
46 0.2017244450E+00
|
|
47 0.7268560449E+00
|
|
48 -0.7073595681E+01
|
|
49 0.6900140300E-03
|
|
50 -0.3271181881E+00
|
|
51 0.1363112580E-15
|
|
52 -0.4532231030E-02
|
|
53 -0.5509713301E+01
|
|
54 -0.2459274618E-15
|
|
55 -0.5587629455E+00
|
|
56 0.5341890772E+00
|
|
57 0.2457395112E-01
|
|
58 0.9027188117E-03
|
|
59 -0.7187947813E-16
|
|
60 0.2054591304E-15
|
|
61 -0.2234954587E+00
|
|
62 -0.8083748158E+00
|
|
63 0.7430949541E+01
|
|
64 -0.2938030111E+00
|
|
65 0.1720444391E+00
|
|
66 0.4348914015E-15
|
|
67 -0.4685411757E+01
|
|
68 0.2888983253E+01
|
|
69 -0.1808680043E-15
|
|
70 -0.2617563173E+00
|
|
71 0.2956610652E+00
|
|
72 -0.3390483763E-01
|
|
73 0.5562895499E+00
|
|
74 0.1250914568E-15
|
|
75 0.3034466884E-16
|
|
76 0.2232253381E+00
|
|
77 0.8077355675E+00
|
|
78 -0.7412460964E+01
|
|
79 0.2954508852E+00
|
|
80 0.1721800388E+00
|
|
81 -0.2066881195E-15
|
|
82 0.4693825614E+01
|
|
83 0.2899235210E+01
|
|
84 0.6034290278E-16
|
|
85 0.2620750125E+00
|
|
86 -0.2955246752E+00
|
|
87 0.3344973016E-01
|
|
88 0.5583453464E+00
|
|
89 -0.3608064199E-15
|
|
90 0.3255023794E-16
|
|
91 -0.1120666197E+01
|
|
92 -0.1850472876E+01
|
|
93 -0.4120135268E+00
|
|
94 0.2187756329E+00
|
|
95 -0.4997159416E-16
|
|
96 0.1126874664E+01
|
|
97 0.1861860541E+01
|
|
98 0.4163538879E+00
|
|
99 0.2201905422E+00
|
|
100 -0.2393687593E-15
|
|
101 -0.1147572947E+01
|
|
102 -0.1836659388E+01
|
|
103 0.6854785023E-03
|
|
104 -0.4532660732E+00
|
|
105 0.1517399626E-15
|
|
106 0.1120666197E+01
|
|
107 0.1850472876E+01
|
|
108 -0.4120135268E+00
|
|
109 0.2187756329E+00
|
|
110 0.8531147351E-17
|
|
111 -0.1126874664E+01
|
|
112 -0.1861860541E+01
|
|
113 0.4163538879E+00
|
|
114 0.2201905422E+00
|
|
115 0.1621120801E-15
|
|
116 0.1147572947E+01
|
|
117 0.1836659387E+01
|
|
118 0.6854785030E-03
|
|
119 -0.4532660732E+00
|
|
120 -0.2949380324E-15
|
|
Sym= 1
|
|
Ene= 1.89268240646513
|
|
Spin= Alpha
|
|
Occup= 7.376595652873600E-005
|
|
1 0.1331394342E-03
|
|
2 0.6570346753E-03
|
|
3 0.6951704045E-03
|
|
4 0.1866525815E+00
|
|
5 0.6762799025E-03
|
|
6 0.7073002562E-15
|
|
7 -0.9189221682E+01
|
|
8 0.1833322103E-02
|
|
9 -0.9066148223E-15
|
|
10 -0.6119638904E-03
|
|
11 0.5523220615E-03
|
|
12 0.5964109267E-04
|
|
13 -0.1010941415E+00
|
|
14 -0.1526987289E-15
|
|
15 0.3626540095E-15
|
|
16 -0.2919089060E-04
|
|
17 0.7662734707E-04
|
|
18 0.3999908227E-02
|
|
19 0.9274798722E-01
|
|
20 0.1619038016E+00
|
|
21 -0.6382593635E-15
|
|
22 -0.4591491811E+01
|
|
23 -0.7958794514E+01
|
|
24 0.1342952831E-14
|
|
25 0.7595816059E-01
|
|
26 -0.7593296016E-01
|
|
27 -0.2563159082E-04
|
|
28 0.5016854590E-01
|
|
29 -0.2674002844E-16
|
|
30 -0.2475517513E-15
|
|
31 -0.9058663197E-04
|
|
32 0.1093202514E-03
|
|
33 0.6450200579E-02
|
|
34 -0.9446303769E-01
|
|
35 0.1607188943E+00
|
|
36 -0.2376375761E-16
|
|
37 0.4589154543E+01
|
|
38 -0.7961260240E+01
|
|
39 -0.8955268341E-15
|
|
40 -0.7458467214E-01
|
|
41 0.7538868242E-01
|
|
42 -0.8044026743E-03
|
|
43 0.5177883020E-01
|
|
44 -0.2667234632E-15
|
|
45 -0.1132167030E-15
|
|
46 0.1331394453E-03
|
|
47 0.6570347166E-03
|
|
48 0.6951704415E-03
|
|
49 -0.1866525815E+00
|
|
50 -0.6762798807E-03
|
|
51 0.8726286655E-17
|
|
52 0.9189221682E+01
|
|
53 -0.1833322123E-02
|
|
54 0.8851564088E-16
|
|
55 -0.6119638964E-03
|
|
56 0.5523220639E-03
|
|
57 0.5964109870E-04
|
|
58 -0.1010941415E+00
|
|
59 -0.2544333104E-15
|
|
60 0.1106752755E-16
|
|
61 -0.2919088435E-04
|
|
62 0.7662736363E-04
|
|
63 0.3999908100E-02
|
|
64 -0.9274798722E-01
|
|
65 -0.1619038016E+00
|
|
66 0.2363400979E-15
|
|
67 0.4591491812E+01
|
|
68 0.7958794514E+01
|
|
69 -0.9795119001E-15
|
|
70 0.7595816059E-01
|
|
71 -0.7593296015E-01
|
|
72 -0.2563157568E-04
|
|
73 0.5016854590E-01
|
|
74 -0.6779173193E-15
|
|
75 0.9108777251E-16
|
|
76 -0.9058664309E-04
|
|
77 0.1093202347E-03
|
|
78 0.6450200705E-02
|
|
79 0.9446303769E-01
|
|
80 -0.1607188943E+00
|
|
81 -0.5093448479E-15
|
|
82 -0.4589154543E+01
|
|
83 0.7961260240E+01
|
|
84 0.3809824407E-15
|
|
85 -0.7458467214E-01
|
|
86 0.7538868242E-01
|
|
87 -0.8044026894E-03
|
|
88 0.5177883020E-01
|
|
89 -0.2998404116E-15
|
|
90 -0.2288755642E-15
|
|
91 0.1494544523E-03
|
|
92 -0.2386835284E-03
|
|
93 0.2753782977E+00
|
|
94 0.4788865633E+00
|
|
95 0.1941087737E-15
|
|
96 -0.3978526123E-02
|
|
97 -0.6081994366E-02
|
|
98 -0.2790879310E+00
|
|
99 0.4768511332E+00
|
|
100 -0.5518990995E-16
|
|
101 -0.8331961979E-03
|
|
102 -0.2681594214E-02
|
|
103 -0.5525565683E+00
|
|
104 -0.1433809873E-02
|
|
105 0.2787060060E-15
|
|
106 0.1494544518E-03
|
|
107 -0.2386835373E-03
|
|
108 -0.2753782977E+00
|
|
109 -0.4788865633E+00
|
|
110 0.1848112003E-15
|
|
111 -0.3978526111E-02
|
|
112 -0.6081994357E-02
|
|
113 0.2790879310E+00
|
|
114 -0.4768511332E+00
|
|
115 0.4271848626E-15
|
|
116 -0.8331961990E-03
|
|
117 -0.2681594208E-02
|
|
118 0.5525565683E+00
|
|
119 0.1433809871E-02
|
|
120 -0.9629184461E-16
|
|
Sym= 1
|
|
Ene= 2.55793236880030
|
|
Spin= Alpha
|
|
Occup= 3.586455989066870E-005
|
|
1 -0.6405627763E+00
|
|
2 -0.2090426906E+01
|
|
3 0.1843541742E+02
|
|
4 -0.6020266790E-04
|
|
5 0.1715873951E+00
|
|
6 0.6880518630E-16
|
|
7 0.5936837867E-03
|
|
8 -0.9111073557E+01
|
|
9 -0.1681044145E-15
|
|
10 0.5067440485E-01
|
|
11 0.6087984992E+00
|
|
12 -0.6594733808E+00
|
|
13 -0.1004847833E-03
|
|
14 -0.6048865517E-16
|
|
15 0.6095170842E-16
|
|
16 0.6411906906E+00
|
|
17 0.2092783097E+01
|
|
18 -0.1844612913E+02
|
|
19 0.1481188456E+00
|
|
20 -0.8515920554E-01
|
|
21 -0.1389029339E-15
|
|
22 -0.7888442174E+01
|
|
23 0.4561024613E+01
|
|
24 0.2289575251E-15
|
|
25 -0.4690058283E+00
|
|
26 -0.1908256998E+00
|
|
27 0.6598305936E+00
|
|
28 0.2788215770E+00
|
|
29 0.6494752437E-16
|
|
30 -0.1148032963E-15
|
|
31 -0.6412466177E+00
|
|
32 -0.2092954364E+01
|
|
33 0.1844608916E+02
|
|
34 -0.1481063776E+00
|
|
35 -0.8536185881E-01
|
|
36 -0.1588424152E-16
|
|
37 0.7889773966E+01
|
|
38 0.4561473673E+01
|
|
39 -0.6958655318E-16
|
|
40 0.4688511461E+00
|
|
41 0.1910246590E+00
|
|
42 -0.6598748658E+00
|
|
43 0.2787511835E+00
|
|
44 -0.6316732169E-16
|
|
45 -0.6807187828E-16
|
|
46 0.6405627763E+00
|
|
47 0.2090426906E+01
|
|
48 -0.1843541742E+02
|
|
49 -0.6020268422E-04
|
|
50 0.1715873951E+00
|
|
51 -0.6898355694E-16
|
|
52 0.5936837844E-03
|
|
53 -0.9111073557E+01
|
|
54 -0.4052676298E-16
|
|
55 -0.5067440485E-01
|
|
56 -0.6087984992E+00
|
|
57 0.6594733808E+00
|
|
58 0.1004847623E-03
|
|
59 -0.2222198615E-16
|
|
60 0.5076426583E-16
|
|
61 -0.6411906906E+00
|
|
62 -0.2092783097E+01
|
|
63 0.1844612913E+02
|
|
64 0.1481188456E+00
|
|
65 -0.8515920555E-01
|
|
66 -0.2446511101E-16
|
|
67 -0.7888442174E+01
|
|
68 0.4561024613E+01
|
|
69 0.1427842180E-15
|
|
70 0.4690058283E+00
|
|
71 0.1908256998E+00
|
|
72 -0.6598305936E+00
|
|
73 -0.2788215770E+00
|
|
74 0.3642213071E-16
|
|
75 -0.6854305647E-16
|
|
76 0.6412466177E+00
|
|
77 0.2092954364E+01
|
|
78 -0.1844608916E+02
|
|
79 -0.1481063776E+00
|
|
80 -0.8536185881E-01
|
|
81 -0.3240221077E-16
|
|
82 0.7889773966E+01
|
|
83 0.4561473673E+01
|
|
84 -0.8437347386E-16
|
|
85 -0.4688511461E+00
|
|
86 -0.1910246590E+00
|
|
87 0.6598748658E+00
|
|
88 -0.2787511835E+00
|
|
89 0.1275066881E-16
|
|
90 0.1226144457E-17
|
|
91 0.4085263630E+00
|
|
92 -0.1977890529E+01
|
|
93 0.5255212050E+00
|
|
94 -0.3038824298E+00
|
|
95 0.4245717224E-16
|
|
96 -0.4083004564E+00
|
|
97 0.1979271062E+01
|
|
98 -0.5253315382E+00
|
|
99 -0.3036131343E+00
|
|
100 0.3350836867E-16
|
|
101 0.4080408652E+00
|
|
102 -0.1976159816E+01
|
|
103 -0.5130934911E-04
|
|
104 0.6078598753E+00
|
|
105 -0.1386064688E-16
|
|
106 -0.4085263630E+00
|
|
107 0.1977890529E+01
|
|
108 0.5255212050E+00
|
|
109 -0.3038824298E+00
|
|
110 0.5299139859E-16
|
|
111 0.4083004564E+00
|
|
112 -0.1979271062E+01
|
|
113 -0.5253315382E+00
|
|
114 -0.3036131343E+00
|
|
115 0.7395734359E-18
|
|
116 -0.4080408652E+00
|
|
117 0.1976159816E+01
|
|
118 -0.5130934037E-04
|
|
119 0.6078598753E+00
|
|
120 0.4146276272E-16
|