13280 lines
374 KiB
Plaintext
13280 lines
374 KiB
Plaintext
[Molden Format]
|
|
[Atoms] Angs
|
|
C 1 6 0.0000000000 0.0000000000 -1.4099988121
|
|
C 2 6 0.0000000000 1.1932681564 -0.6988838006
|
|
C 3 6 0.0000000000 -1.1932681564 -0.6988838006
|
|
C 4 6 0.0000000000 1.1398403526 0.6914739601
|
|
C 5 6 0.0000000000 -1.1398403526 0.6914739601
|
|
N 6 7 0.0000000000 0.0000000000 1.3905663207
|
|
H 7 1 0.0000000000 0.0000000000 -2.4905278304
|
|
H 8 1 0.0000000000 2.1472346255 -1.2045420472
|
|
H 9 1 0.0000000000 -2.1472346255 -1.2045420472
|
|
H 10 1 0.0000000000 2.0535203587 1.2718329621
|
|
H 11 1 0.0000000000 -2.0535203587 1.2718329621
|
|
[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
|
|
0.9046000000E+04 0.7000000000E-03
|
|
0.1357000000E+04 0.5389000000E-02
|
|
0.3093000000E+03 0.2740600000E-01
|
|
0.8773000000E+02 0.1032070000E+00
|
|
0.2856000000E+02 0.2787230000E+00
|
|
0.1021000000E+02 0.4485400000E+00
|
|
0.3838000000E+01 0.2782380000E+00
|
|
0.7466000000E+00 0.1544000000E-01
|
|
0.2248000000E+00 -0.2864000000E-02
|
|
|
|
s 9 1.00
|
|
0.9046000000E+04 -0.1530000000E-03
|
|
0.1357000000E+04 -0.1208000000E-02
|
|
0.3093000000E+03 -0.5992000000E-02
|
|
0.8773000000E+02 -0.2454400000E-01
|
|
0.2856000000E+02 -0.6745900000E-01
|
|
0.1021000000E+02 -0.1580780000E+00
|
|
0.3838000000E+01 -0.1218310000E+00
|
|
0.7466000000E+00 0.5490030000E+00
|
|
0.2248000000E+00 0.5788150000E+00
|
|
|
|
s 1 1.00
|
|
0.2248000000E+00 0.1000000000E+01
|
|
|
|
p 4 1.00
|
|
0.1355000000E+02 0.3991900000E-01
|
|
0.2917000000E+01 0.2171690000E+00
|
|
0.7973000000E+00 0.5103190000E+00
|
|
0.2185000000E+00 0.4622140000E+00
|
|
|
|
p 1 1.00
|
|
0.2185000000E+00 0.1000000000E+01
|
|
|
|
d 1 1.00
|
|
0.8170000000E+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
|
|
|
|
[MO]
|
|
Sym= 1
|
|
Ene= -15.6739018962071
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 -0.2152926110E-03
|
|
2 -0.7587534542E-03
|
|
3 0.5527380494E-02
|
|
4 0.1604950793E-15
|
|
5 -0.6164304663E-12
|
|
6 -0.9415792971E-04
|
|
7 0.2035508731E-15
|
|
8 -0.2670346403E-11
|
|
9 0.2431555000E-02
|
|
10 -0.1006265586E-03
|
|
11 -0.4797002889E-04
|
|
12 0.1485881425E-03
|
|
13 0.3638291736E-15
|
|
14 0.4550646673E-17
|
|
15 -0.4349759380E-12
|
|
16 0.1113875913E-03
|
|
17 0.3465720062E-03
|
|
18 -0.4280464627E-02
|
|
19 0.1065594059E-14
|
|
20 0.4643086333E-04
|
|
21 -0.1380828441E-03
|
|
22 -0.7677381761E-15
|
|
23 0.2830817646E-02
|
|
24 -0.8201240042E-03
|
|
25 0.1893197668E-04
|
|
26 0.9431085482E-05
|
|
27 -0.2835936433E-04
|
|
28 0.3963513621E-15
|
|
29 0.6645469870E-16
|
|
30 0.2316259201E-03
|
|
31 0.1113875927E-03
|
|
32 0.3465720113E-03
|
|
33 -0.4280464650E-02
|
|
34 -0.7064795210E-15
|
|
35 -0.4643086364E-04
|
|
36 -0.1380828441E-03
|
|
37 0.3099253820E-15
|
|
38 -0.2830817647E-02
|
|
39 -0.8201240095E-03
|
|
40 0.1893197804E-04
|
|
41 0.9431084750E-05
|
|
42 -0.2835936496E-04
|
|
43 0.1657396644E-15
|
|
44 -0.1962820780E-16
|
|
45 -0.2316259196E-03
|
|
46 0.1401131591E-03
|
|
47 0.2378979837E-03
|
|
48 0.4385567274E-02
|
|
49 -0.5049632197E-15
|
|
50 0.2192236933E-04
|
|
51 -0.2480433834E-04
|
|
52 0.8123686125E-15
|
|
53 -0.2863520343E-02
|
|
54 -0.7211110176E-03
|
|
55 0.1216714635E-03
|
|
56 -0.2230237474E-03
|
|
57 0.1013516486E-03
|
|
58 -0.6342253984E-15
|
|
59 0.4618764953E-15
|
|
60 0.6187310421E-03
|
|
61 0.1401131583E-03
|
|
62 0.2378979809E-03
|
|
63 0.4385567287E-02
|
|
64 0.4301141827E-15
|
|
65 -0.2192237032E-04
|
|
66 -0.2480433868E-04
|
|
67 -0.2502138872E-15
|
|
68 0.2863520340E-02
|
|
69 -0.7211110265E-03
|
|
70 0.1216714628E-03
|
|
71 -0.2230237469E-03
|
|
72 0.1013516489E-03
|
|
73 -0.2816197891E-15
|
|
74 0.3915621984E-16
|
|
75 -0.6187310427E-03
|
|
76 0.1001415798E+01
|
|
77 0.6604087068E-02
|
|
78 -0.1135637179E-01
|
|
79 -0.2867056742E-15
|
|
80 0.4650077702E-12
|
|
81 -0.3196345606E-02
|
|
82 0.1603293530E-15
|
|
83 -0.2916694425E-11
|
|
84 0.4728294645E-02
|
|
85 -0.3034623404E-03
|
|
86 0.2968757699E-03
|
|
87 0.6580945485E-05
|
|
88 -0.2421267691E-15
|
|
89 -0.6000355159E-15
|
|
90 0.2941529759E-13
|
|
91 -0.1336163310E-03
|
|
92 0.6167729581E-03
|
|
93 -0.1395240230E-15
|
|
94 0.4787270868E-12
|
|
95 -0.9648841015E-04
|
|
96 -0.1462307758E-03
|
|
97 -0.7105820239E-03
|
|
98 0.2184784407E-15
|
|
99 -0.1185504778E-03
|
|
100 -0.1845093973E-04
|
|
101 -0.1462307739E-03
|
|
102 -0.7105820252E-03
|
|
103 -0.2936837602E-15
|
|
104 0.1185504775E-03
|
|
105 -0.1845093920E-04
|
|
106 -0.2164550049E-03
|
|
107 0.7381482190E-03
|
|
108 0.8501741845E-16
|
|
109 0.2325208164E-03
|
|
110 -0.5052862540E-04
|
|
111 -0.2164550068E-03
|
|
112 0.7381482178E-03
|
|
113 -0.5052303743E-16
|
|
114 -0.2325208170E-03
|
|
115 -0.5052862370E-04
|
|
Sym= 1
|
|
Ene= -11.3570633329851
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 -0.1108044169E-11
|
|
2 -0.4756086771E-11
|
|
3 0.3066051684E-11
|
|
4 -0.2441017791E-14
|
|
5 -0.3808093786E-04
|
|
6 0.2562795541E-11
|
|
7 0.1289834215E-14
|
|
8 -0.2353533761E-02
|
|
9 0.6434373391E-11
|
|
10 0.6031931388E-12
|
|
11 0.1332144597E-11
|
|
12 -0.1935340224E-11
|
|
13 0.1984524274E-15
|
|
14 0.4959906070E-17
|
|
15 -0.1220539098E-03
|
|
16 -0.1315243287E-01
|
|
17 0.3124634237E-03
|
|
18 -0.2007047884E-02
|
|
19 0.2888958445E-15
|
|
20 0.6406853725E-04
|
|
21 0.7315615698E-04
|
|
22 0.6300566309E-15
|
|
23 -0.9392626816E-03
|
|
24 -0.2896915703E-02
|
|
25 -0.2521449206E-03
|
|
26 0.1176433645E-03
|
|
27 0.1345086743E-03
|
|
28 -0.3301630831E-15
|
|
29 0.3534798316E-15
|
|
30 0.1156982870E-05
|
|
31 0.1315243287E-01
|
|
32 -0.3124634304E-03
|
|
33 0.2007047904E-02
|
|
34 -0.1098025973E-14
|
|
35 0.6406853935E-04
|
|
36 -0.7315615480E-04
|
|
37 0.6902462199E-15
|
|
38 -0.9392626848E-03
|
|
39 0.2896915723E-02
|
|
40 0.2521449202E-03
|
|
41 -0.1176433658E-03
|
|
42 -0.1345086727E-03
|
|
43 0.1495665601E-14
|
|
44 -0.6232618432E-15
|
|
45 0.1156979830E-05
|
|
46 -0.7080906527E+00
|
|
47 -0.6273417029E-02
|
|
48 0.7110555078E-02
|
|
49 -0.1043992215E-14
|
|
50 0.3996434172E-03
|
|
51 -0.2603706232E-03
|
|
52 -0.1214290388E-14
|
|
53 0.2253890467E-03
|
|
54 -0.3077899781E-02
|
|
55 0.4567744260E-03
|
|
56 -0.1599358109E-03
|
|
57 -0.2968517815E-03
|
|
58 -0.3445783717E-15
|
|
59 0.1700349280E-15
|
|
60 0.6541629410E-04
|
|
61 0.7080906527E+00
|
|
62 0.6273417037E-02
|
|
63 -0.7110555100E-02
|
|
64 -0.1681439340E-14
|
|
65 0.3996434145E-03
|
|
66 0.2603706259E-03
|
|
67 0.8996139515E-15
|
|
68 0.2253890474E-03
|
|
69 0.3077899805E-02
|
|
70 -0.4567744262E-03
|
|
71 0.1599358120E-03
|
|
72 0.2968517806E-03
|
|
73 -0.2447878202E-15
|
|
74 0.1214634970E-15
|
|
75 0.6541629057E-04
|
|
76 0.1240046618E-11
|
|
77 0.4774146251E-11
|
|
78 -0.9681761486E-11
|
|
79 0.6949985357E-15
|
|
80 -0.3740714323E-03
|
|
81 0.8425709594E-13
|
|
82 0.6069683992E-15
|
|
83 0.2620329868E-02
|
|
84 -0.2016409987E-11
|
|
85 0.1923740005E-12
|
|
86 -0.1062980441E-12
|
|
87 -0.8607695041E-13
|
|
88 -0.3435163987E-15
|
|
89 -0.6368774897E-15
|
|
90 -0.1609364895E-03
|
|
91 0.3875861702E-11
|
|
92 0.8735487530E-11
|
|
93 -0.3016770593E-15
|
|
94 0.5322871508E-04
|
|
95 0.5039956646E-11
|
|
96 -0.7188387053E-04
|
|
97 -0.1692125400E-03
|
|
98 0.2259735982E-15
|
|
99 0.1211493859E-03
|
|
100 0.1506592281E-04
|
|
101 0.7188387346E-04
|
|
102 0.1692125456E-03
|
|
103 0.4833510025E-15
|
|
104 0.1211493910E-03
|
|
105 -0.1506592321E-04
|
|
106 0.5927031907E-03
|
|
107 -0.5728612617E-03
|
|
108 0.1314266066E-14
|
|
109 -0.3569043878E-03
|
|
110 -0.1637465709E-04
|
|
111 -0.5927031956E-03
|
|
112 0.5728612530E-03
|
|
113 -0.1653143168E-15
|
|
114 -0.3569043941E-03
|
|
115 0.1637465740E-04
|
|
Sym= 1
|
|
Ene= -11.3569599338849
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 0.5582393503E-03
|
|
2 -0.6345665851E-03
|
|
3 0.6753881157E-02
|
|
4 0.4440348642E-15
|
|
5 -0.1853833331E-12
|
|
6 0.8210970509E-04
|
|
7 -0.3562470047E-15
|
|
8 -0.7180786563E-12
|
|
9 0.3099150661E-02
|
|
10 -0.2750014998E-03
|
|
11 0.1100496362E-03
|
|
12 0.1649601027E-03
|
|
13 0.2630499047E-15
|
|
14 -0.1043105634E-14
|
|
15 -0.3814133561E-12
|
|
16 0.1291778287E-01
|
|
17 0.3296332748E-03
|
|
18 -0.4247941548E-02
|
|
19 0.1932638882E-16
|
|
20 -0.2844176618E-04
|
|
21 -0.9777403928E-04
|
|
22 0.1088784672E-15
|
|
23 0.3154500510E-02
|
|
24 -0.4855215270E-03
|
|
25 0.3853444357E-03
|
|
26 -0.1565159502E-03
|
|
27 -0.2288318223E-03
|
|
28 0.1771844196E-15
|
|
29 0.2425118695E-15
|
|
30 -0.1265710634E-04
|
|
31 0.1291778287E-01
|
|
32 0.3296332752E-03
|
|
33 -0.4247941551E-02
|
|
34 -0.6506229229E-15
|
|
35 0.2844176613E-04
|
|
36 -0.9777403874E-04
|
|
37 0.6262372961E-15
|
|
38 -0.3154500509E-02
|
|
39 -0.4855215268E-03
|
|
40 0.3853444361E-03
|
|
41 -0.1565159509E-03
|
|
42 -0.2288318220E-03
|
|
43 -0.1305231616E-15
|
|
44 -0.1100407141E-15
|
|
45 0.1265710647E-04
|
|
46 0.7078802838E+00
|
|
47 0.5610243617E-02
|
|
48 -0.1631536867E-02
|
|
49 -0.9637178853E-15
|
|
50 -0.5200568669E-03
|
|
51 0.3395416625E-03
|
|
52 0.4223619301E-15
|
|
53 -0.2399878373E-02
|
|
54 -0.9105674524E-03
|
|
55 -0.7229309748E-03
|
|
56 0.4505302603E-03
|
|
57 0.2724091632E-03
|
|
58 0.2736529435E-15
|
|
59 -0.3357894408E-15
|
|
60 -0.1215292096E-03
|
|
61 0.7078802838E+00
|
|
62 0.5610243617E-02
|
|
63 -0.1631536866E-02
|
|
64 -0.2379572986E-14
|
|
65 0.5200568667E-03
|
|
66 0.3395416629E-03
|
|
67 0.6657634963E-15
|
|
68 0.2399878371E-02
|
|
69 -0.9105674518E-03
|
|
70 -0.7229309749E-03
|
|
71 0.4505302608E-03
|
|
72 0.2724091630E-03
|
|
73 -0.1558496353E-15
|
|
74 0.9063585784E-16
|
|
75 0.1215292093E-03
|
|
76 0.1515644699E-03
|
|
77 0.2022767343E-02
|
|
78 -0.6282513578E-02
|
|
79 -0.7753415832E-16
|
|
80 -0.3285618669E-14
|
|
81 -0.9177652598E-04
|
|
82 0.9398091856E-15
|
|
83 -0.6020864296E-13
|
|
84 0.2240003579E-02
|
|
85 0.5175276652E-03
|
|
86 -0.4139513322E-03
|
|
87 -0.1035651121E-03
|
|
88 -0.6366285753E-16
|
|
89 -0.2848659263E-15
|
|
90 -0.5731273568E-13
|
|
91 -0.1101069799E-03
|
|
92 0.8527359575E-03
|
|
93 -0.1234577896E-14
|
|
94 -0.4510725934E-13
|
|
95 -0.1173724946E-03
|
|
96 -0.8972731949E-04
|
|
97 -0.6683697094E-03
|
|
98 -0.3410612494E-15
|
|
99 -0.1576403705E-03
|
|
100 0.9063479554E-04
|
|
101 -0.8972731845E-04
|
|
102 -0.6683697087E-03
|
|
103 0.8705712485E-16
|
|
104 0.1576403708E-03
|
|
105 0.9063479616E-04
|
|
106 -0.2368804652E-03
|
|
107 0.1657545121E-02
|
|
108 0.6174327252E-15
|
|
109 0.3939640270E-03
|
|
110 0.1780780294E-03
|
|
111 -0.2368804666E-03
|
|
112 0.1657545119E-02
|
|
113 0.7078131596E-15
|
|
114 -0.3939640276E-03
|
|
115 0.1780780300E-03
|
|
Sym= 1
|
|
Ene= -11.3419239397040
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 0.1000342471E+01
|
|
2 0.8823662804E-02
|
|
3 -0.1125444680E-01
|
|
4 0.4504021730E-15
|
|
5 0.2198187209E-11
|
|
6 -0.1367315892E-03
|
|
7 -0.3201618847E-15
|
|
8 0.7192377474E-11
|
|
9 -0.1496813337E-02
|
|
10 -0.6423970175E-03
|
|
11 0.1385469766E-03
|
|
12 0.5038584260E-03
|
|
13 0.8955223113E-16
|
|
14 -0.4521508307E-15
|
|
15 0.5219402659E-12
|
|
16 0.3390692109E-01
|
|
17 -0.3228543872E-03
|
|
18 0.2008643095E-02
|
|
19 -0.5330700150E-15
|
|
20 0.7789380599E-04
|
|
21 0.2768599184E-04
|
|
22 0.4936146247E-16
|
|
23 -0.1360903983E-02
|
|
24 -0.5436618792E-03
|
|
25 0.3392187434E-03
|
|
26 -0.2472084404E-03
|
|
27 -0.9202840004E-04
|
|
28 -0.7454242530E-16
|
|
29 0.1555834950E-16
|
|
30 0.1199050560E-06
|
|
31 0.3390692108E-01
|
|
32 -0.3228544060E-03
|
|
33 0.2008643182E-02
|
|
34 -0.1011040023E-14
|
|
35 -0.7789380636E-04
|
|
36 0.2768599364E-04
|
|
37 0.6027033755E-15
|
|
38 0.1360903995E-02
|
|
39 -0.5436618543E-03
|
|
40 0.3392187382E-03
|
|
41 -0.2472084390E-03
|
|
42 -0.9202839626E-04
|
|
43 0.5240715650E-15
|
|
44 -0.3589650383E-17
|
|
45 -0.1199052286E-06
|
|
46 -0.1236376143E-02
|
|
47 -0.2048725611E-03
|
|
48 0.6225152331E-03
|
|
49 -0.9370153504E-17
|
|
50 -0.5068801089E-05
|
|
51 0.1578041799E-04
|
|
52 0.6009994206E-15
|
|
53 -0.2230022703E-04
|
|
54 -0.4196798801E-03
|
|
55 -0.1064024147E-03
|
|
56 0.3353057559E-04
|
|
57 0.7286339872E-04
|
|
58 0.2487697026E-15
|
|
59 0.4736010078E-15
|
|
60 0.7964627830E-04
|
|
61 -0.1236376139E-02
|
|
62 -0.2048725482E-03
|
|
63 0.6225151733E-03
|
|
64 0.1680680702E-14
|
|
65 0.5068804435E-05
|
|
66 0.1578041993E-04
|
|
67 0.5641566652E-15
|
|
68 0.2230022727E-04
|
|
69 -0.4196798432E-03
|
|
70 -0.1064024106E-03
|
|
71 0.3353057386E-04
|
|
72 0.7286339632E-04
|
|
73 -0.1595643592E-15
|
|
74 -0.1630563415E-15
|
|
75 -0.7964627650E-04
|
|
76 0.4639968005E-05
|
|
77 -0.1095262109E-04
|
|
78 -0.7347103087E-04
|
|
79 -0.3949225010E-16
|
|
80 -0.1728797006E-11
|
|
81 0.1549610248E-04
|
|
82 -0.1302600640E-14
|
|
83 0.7142069093E-11
|
|
84 0.1700866555E-03
|
|
85 0.4830159827E-05
|
|
86 0.1745623035E-04
|
|
87 -0.2229656415E-04
|
|
88 -0.3161647832E-15
|
|
89 0.6990977554E-15
|
|
90 0.2214199607E-12
|
|
91 -0.9255872426E-03
|
|
92 0.1324064384E-02
|
|
93 -0.2787001683E-15
|
|
94 -0.2039037811E-11
|
|
95 -0.5790155092E-03
|
|
96 0.2597402764E-03
|
|
97 0.2271912317E-03
|
|
98 0.2124234673E-15
|
|
99 -0.1188959095E-03
|
|
100 0.7463856990E-04
|
|
101 0.2597402708E-03
|
|
102 0.2271912393E-03
|
|
103 0.1318737349E-15
|
|
104 0.1188959096E-03
|
|
105 0.7463856866E-04
|
|
106 -0.9062908964E-04
|
|
107 0.1883611461E-03
|
|
108 -0.5071574794E-16
|
|
109 0.2742666199E-04
|
|
110 0.6291179803E-05
|
|
111 -0.9062908438E-04
|
|
112 0.1883611431E-03
|
|
113 -0.4096046450E-15
|
|
114 -0.2742666080E-04
|
|
115 0.6291174944E-05
|
|
Sym= 1
|
|
Ene= -11.3232813610763
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 -0.8827006153E-12
|
|
2 -0.3707404118E-11
|
|
3 0.6020165548E-11
|
|
4 0.2605705237E-15
|
|
5 0.1360805240E-03
|
|
6 0.2535363404E-11
|
|
7 -0.2574650670E-15
|
|
8 -0.1894607044E-02
|
|
9 0.5204844904E-11
|
|
10 0.2818904911E-12
|
|
11 0.2017821568E-11
|
|
12 -0.2299713493E-11
|
|
13 0.3203969797E-15
|
|
14 -0.3517615935E-15
|
|
15 0.1480389867E-03
|
|
16 -0.7081396232E+00
|
|
17 -0.6627647146E-02
|
|
18 0.8495835453E-02
|
|
19 -0.2024007102E-15
|
|
20 -0.3509198538E-05
|
|
21 0.5258243991E-04
|
|
22 -0.1629202029E-15
|
|
23 -0.1436524306E-02
|
|
24 0.7265038586E-04
|
|
25 0.3645136943E-03
|
|
26 -0.2105489137E-03
|
|
27 -0.1539556509E-03
|
|
28 0.9860285188E-16
|
|
29 0.1826394619E-14
|
|
30 0.9404159211E-04
|
|
31 0.7081396232E+00
|
|
32 0.6627647146E-02
|
|
33 -0.8495835457E-02
|
|
34 -0.7400371760E-15
|
|
35 -0.3509198470E-05
|
|
36 -0.5258243892E-04
|
|
37 -0.4863096035E-15
|
|
38 -0.1436524309E-02
|
|
39 -0.7265037737E-04
|
|
40 -0.3645136939E-03
|
|
41 0.2105489138E-03
|
|
42 0.1539556505E-03
|
|
43 0.3457037925E-15
|
|
44 -0.4500143800E-15
|
|
45 0.9404159214E-04
|
|
46 0.1355371202E-01
|
|
47 0.4293115292E-03
|
|
48 -0.1848459600E-02
|
|
49 -0.6546240631E-15
|
|
50 0.5204245447E-04
|
|
51 -0.3799789979E-04
|
|
52 0.1705043763E-14
|
|
53 0.5328588234E-03
|
|
54 0.6870142924E-03
|
|
55 -0.2688737920E-03
|
|
56 0.8868768477E-04
|
|
57 0.1801887176E-03
|
|
58 0.1210422840E-14
|
|
59 -0.7054291756E-15
|
|
60 0.4551752131E-04
|
|
61 -0.1355371201E-01
|
|
62 -0.4293115259E-03
|
|
63 0.1848459597E-02
|
|
64 0.3750981492E-15
|
|
65 0.5204245373E-04
|
|
66 0.3799790051E-04
|
|
67 0.2447507824E-14
|
|
68 0.5328588243E-03
|
|
69 -0.6870142834E-03
|
|
70 0.2688737914E-03
|
|
71 -0.8868768415E-04
|
|
72 -0.1801887177E-03
|
|
73 -0.4016719909E-16
|
|
74 0.2710073748E-16
|
|
75 0.4551752101E-04
|
|
76 0.7013769357E-12
|
|
77 0.2578546597E-11
|
|
78 -0.6992669545E-11
|
|
79 0.1070599845E-14
|
|
80 -0.2491772866E-04
|
|
81 0.9746081697E-13
|
|
82 -0.2242154619E-14
|
|
83 0.1066213420E-03
|
|
84 0.1856873795E-12
|
|
85 0.2910058650E-12
|
|
86 -0.4150153103E-12
|
|
87 0.1240087789E-12
|
|
88 0.3492861153E-15
|
|
89 0.2258035769E-15
|
|
90 0.3696150363E-04
|
|
91 0.3701680737E-11
|
|
92 0.4707558385E-11
|
|
93 -0.3353847556E-15
|
|
94 0.3186444906E-04
|
|
95 0.3850293852E-11
|
|
96 0.6119292678E-03
|
|
97 -0.8149987657E-03
|
|
98 0.1318605891E-14
|
|
99 -0.3389732942E-03
|
|
100 0.1972164098E-03
|
|
101 -0.6119292673E-03
|
|
102 0.8149987708E-03
|
|
103 0.3722758625E-15
|
|
104 -0.3389732917E-03
|
|
105 -0.1972164102E-03
|
|
106 -0.2092143819E-03
|
|
107 -0.1289791042E-03
|
|
108 -0.3264008314E-15
|
|
109 0.8321601141E-04
|
|
110 0.7022732810E-04
|
|
111 0.2092143804E-03
|
|
112 0.1289790992E-03
|
|
113 -0.1140733812E-15
|
|
114 0.8321600895E-04
|
|
115 -0.7022732762E-04
|
|
Sym= 1
|
|
Ene= -11.3230823494743
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 -0.4888362286E-01
|
|
2 -0.1465458635E-02
|
|
3 0.5589077691E-02
|
|
4 -0.2685122892E-15
|
|
5 0.1628736750E-11
|
|
6 -0.7862546194E-04
|
|
7 -0.1328732441E-15
|
|
8 0.6034798465E-11
|
|
9 0.2382614426E-02
|
|
10 0.5285482686E-03
|
|
11 -0.2089095838E-03
|
|
12 -0.3196278327E-03
|
|
13 0.9127132672E-15
|
|
14 0.4638959369E-15
|
|
15 0.3479163539E-12
|
|
16 0.7073231850E+00
|
|
17 0.6626839522E-02
|
|
18 -0.9940055219E-02
|
|
19 -0.1290237288E-14
|
|
20 0.1458723304E-04
|
|
21 -0.6698001142E-04
|
|
22 0.1453400853E-14
|
|
23 0.1733020807E-02
|
|
24 -0.1233878179E-02
|
|
25 -0.4852990837E-03
|
|
26 0.3809565686E-03
|
|
27 0.1043388269E-03
|
|
28 0.8685686940E-15
|
|
29 0.8898106956E-15
|
|
30 -0.1007280824E-03
|
|
31 0.7073231850E+00
|
|
32 0.6626839507E-02
|
|
33 -0.9940055148E-02
|
|
34 0.1334887538E-14
|
|
35 -0.1458723327E-04
|
|
36 -0.6698000978E-04
|
|
37 -0.1504547828E-14
|
|
38 -0.1733020796E-02
|
|
39 -0.1233878158E-02
|
|
40 -0.4852990877E-03
|
|
41 0.3809565695E-03
|
|
42 0.1043388300E-03
|
|
43 0.1521768838E-14
|
|
44 0.4645610334E-17
|
|
45 0.1007280823E-03
|
|
46 -0.1313311073E-01
|
|
47 -0.6204077406E-03
|
|
48 0.3603683746E-02
|
|
49 0.4834108824E-15
|
|
50 -0.5405362134E-04
|
|
51 0.1028176110E-03
|
|
52 -0.5263763987E-15
|
|
53 -0.8448499997E-03
|
|
54 -0.1588397862E-02
|
|
55 0.1645860178E-03
|
|
56 -0.2015993202E-04
|
|
57 -0.1444270614E-03
|
|
58 -0.1316671935E-14
|
|
59 -0.7885087021E-15
|
|
60 -0.4232091466E-04
|
|
61 -0.1313311073E-01
|
|
62 -0.6204077293E-03
|
|
63 0.3603683697E-02
|
|
64 0.1744251266E-14
|
|
65 0.5405362412E-04
|
|
66 0.1028176126E-03
|
|
67 -0.7239432070E-15
|
|
68 0.8448499992E-03
|
|
69 -0.1588397830E-02
|
|
70 0.1645860211E-03
|
|
71 -0.2015993332E-04
|
|
72 -0.1444270634E-03
|
|
73 -0.9212702652E-15
|
|
74 0.1271357573E-14
|
|
75 0.4232091622E-04
|
|
76 0.9825273543E-04
|
|
77 0.3153005371E-03
|
|
78 -0.1498681355E-02
|
|
79 -0.6963030599E-15
|
|
80 -0.1451675406E-11
|
|
81 -0.2784516518E-04
|
|
82 -0.7450560263E-16
|
|
83 0.6384618611E-11
|
|
84 0.6788598512E-03
|
|
85 -0.6249807581E-04
|
|
86 0.1321693710E-04
|
|
87 0.4930092770E-04
|
|
88 0.1210930513E-15
|
|
89 -0.1563515109E-15
|
|
90 0.1007422555E-12
|
|
91 0.4694375181E-03
|
|
92 0.3874459572E-03
|
|
93 0.8993279400E-15
|
|
94 -0.1807417765E-11
|
|
95 0.2255003752E-03
|
|
96 -0.7561777039E-03
|
|
97 0.7720686080E-03
|
|
98 -0.7452868866E-16
|
|
99 0.3614880134E-03
|
|
100 -0.1961289956E-03
|
|
101 -0.7561777081E-03
|
|
102 0.7720686157E-03
|
|
103 0.2329058450E-14
|
|
104 -0.3614880131E-03
|
|
105 -0.1961289964E-03
|
|
106 0.1401459226E-03
|
|
107 0.3520157893E-03
|
|
108 0.1450357831E-14
|
|
109 -0.7041756974E-04
|
|
110 -0.1982606524E-04
|
|
111 0.1401459266E-03
|
|
112 0.3520157861E-03
|
|
113 -0.1486850680E-14
|
|
114 0.7041757048E-04
|
|
115 -0.1982606913E-04
|
|
Sym= 1
|
|
Ene= -1.30435963918151
|
|
Spin= Alpha
|
|
Occup= 1.98830945467729
|
|
1 0.8266315228E-02
|
|
2 -0.3004185197E+00
|
|
3 0.1261598426E+00
|
|
4 0.2203912247E-15
|
|
5 -0.4995564735E-11
|
|
6 -0.6256353889E-01
|
|
7 -0.8335133867E-15
|
|
8 -0.1497803876E-10
|
|
9 0.4456607834E-01
|
|
10 0.6323702637E-02
|
|
11 -0.6568428407E-02
|
|
12 0.2447033989E-03
|
|
13 0.1210019812E-15
|
|
14 -0.3497775152E-15
|
|
15 0.6782715418E-12
|
|
16 0.1149544814E-01
|
|
17 -0.3100158761E+00
|
|
18 0.5790665429E-01
|
|
19 -0.6278938208E-15
|
|
20 0.4737012564E-01
|
|
21 -0.4328269919E-01
|
|
22 0.8826347259E-15
|
|
23 0.9937755916E-03
|
|
24 0.3141937802E-02
|
|
25 0.7998312280E-02
|
|
26 -0.5421352227E-03
|
|
27 -0.7456153726E-02
|
|
28 0.3376801679E-15
|
|
29 -0.2357573105E-15
|
|
30 -0.3263205862E-02
|
|
31 0.1149544816E-01
|
|
32 -0.3100158760E+00
|
|
33 0.5790665406E-01
|
|
34 -0.2786720026E-15
|
|
35 -0.4737012564E-01
|
|
36 -0.4328269920E-01
|
|
37 0.7167345303E-15
|
|
38 -0.9937756366E-03
|
|
39 0.3141937726E-02
|
|
40 0.7998312292E-02
|
|
41 -0.5421352231E-03
|
|
42 -0.7456153739E-02
|
|
43 0.5894672387E-15
|
|
44 -0.8813011239E-16
|
|
45 0.3263205861E-02
|
|
46 0.1201078210E-01
|
|
47 -0.3750503251E+00
|
|
48 0.1520910747E+00
|
|
49 -0.7192372570E-15
|
|
50 0.5483869862E-01
|
|
51 0.9229449299E-02
|
|
52 0.6685402997E-16
|
|
53 -0.3977120542E-01
|
|
54 -0.8551327788E-02
|
|
55 0.9276537448E-02
|
|
56 -0.5018357684E-02
|
|
57 -0.4258173749E-02
|
|
58 -0.2011068720E-15
|
|
59 -0.1051524390E-16
|
|
60 0.1058798411E-01
|
|
61 0.1201078209E-01
|
|
62 -0.3750503251E+00
|
|
63 0.1520910748E+00
|
|
64 0.7316693365E-15
|
|
65 -0.5483869863E-01
|
|
66 0.9229449292E-02
|
|
67 -0.7335663096E-15
|
|
68 0.3977120544E-01
|
|
69 -0.8551327896E-02
|
|
70 0.9276537436E-02
|
|
71 -0.5018357681E-02
|
|
72 -0.4258173740E-02
|
|
73 -0.1145559362E-15
|
|
74 -0.3914753506E-15
|
|
75 -0.1058798412E-01
|
|
76 0.1143813387E-01
|
|
77 -0.4920376633E+00
|
|
78 0.4528529605E-01
|
|
79 0.4684017566E-18
|
|
80 0.4717893701E-11
|
|
81 0.4721743829E-01
|
|
82 0.1524526785E-15
|
|
83 -0.1702500443E-10
|
|
84 -0.2513757207E-01
|
|
85 0.8278490264E-02
|
|
86 -0.8297554191E-02
|
|
87 0.1904938444E-04
|
|
88 -0.3579531978E-15
|
|
89 -0.7025702376E-16
|
|
90 -0.5305254789E-12
|
|
91 -0.8099816131E-01
|
|
92 0.4277528578E-01
|
|
93 -0.1144734711E-15
|
|
94 0.6076891088E-11
|
|
95 -0.7802686255E-02
|
|
96 -0.8815276839E-01
|
|
97 0.3621223310E-01
|
|
98 0.4280345193E-15
|
|
99 0.6429989411E-02
|
|
100 -0.3951965371E-02
|
|
101 -0.8815276838E-01
|
|
102 0.3621223308E-01
|
|
103 0.1346474336E-15
|
|
104 -0.6429989411E-02
|
|
105 -0.3951965370E-02
|
|
106 -0.1168332008E+00
|
|
107 0.5524328975E-01
|
|
108 0.4413074796E-15
|
|
109 0.9409474870E-02
|
|
110 0.5253426004E-02
|
|
111 -0.1168332008E+00
|
|
112 0.5524328977E-01
|
|
113 -0.2621486069E-15
|
|
114 -0.9409474871E-02
|
|
115 0.5253426014E-02
|
|
Sym= 1
|
|
Ene= -1.13931673792696
|
|
Spin= Alpha
|
|
Occup= 1.98604441277233
|
|
1 0.1724368282E-01
|
|
2 -0.4694370307E+00
|
|
3 0.1441869020E+00
|
|
4 0.7364274743E-16
|
|
5 -0.1039776543E-10
|
|
6 -0.8388509439E-02
|
|
7 0.2926842393E-15
|
|
8 -0.4154808774E-10
|
|
9 -0.4343730146E-02
|
|
10 0.1024026819E-01
|
|
11 -0.1128861501E-01
|
|
12 0.1048333564E-02
|
|
13 -0.1187495149E-15
|
|
14 0.3534519336E-15
|
|
15 -0.3220342163E-11
|
|
16 0.1156504757E-01
|
|
17 -0.3133365384E+00
|
|
18 0.9731389081E-01
|
|
19 -0.2268622706E-15
|
|
20 0.4933406723E-01
|
|
21 0.7975860170E-01
|
|
22 -0.7090413450E-15
|
|
23 -0.8488299982E-02
|
|
24 -0.1008948066E-01
|
|
25 0.6390005547E-02
|
|
26 -0.8686904049E-02
|
|
27 0.2296910713E-02
|
|
28 0.3444873864E-15
|
|
29 -0.8979291859E-16
|
|
30 -0.9460305433E-02
|
|
31 0.1156504760E-01
|
|
32 -0.3133365383E+00
|
|
33 0.9731389038E-01
|
|
34 0.5455253675E-15
|
|
35 -0.4933406724E-01
|
|
36 0.7975860169E-01
|
|
37 -0.1160717569E-14
|
|
38 0.8488299927E-02
|
|
39 -0.1008948077E-01
|
|
40 0.6390005571E-02
|
|
41 -0.8686904056E-02
|
|
42 0.2296910695E-02
|
|
43 -0.7691216876E-16
|
|
44 -0.2649964400E-17
|
|
45 0.9460305436E-02
|
|
46 -0.5500459181E-02
|
|
47 0.1218961392E+00
|
|
48 -0.4662861675E-01
|
|
49 -0.2520296571E-15
|
|
50 -0.4537494349E-01
|
|
51 0.1537011911E+00
|
|
52 0.7645687426E-15
|
|
53 0.5481849934E-02
|
|
54 -0.4460380561E-01
|
|
55 -0.3098517391E-02
|
|
56 0.1040260768E-01
|
|
57 -0.7304110074E-02
|
|
58 -0.2439303799E-15
|
|
59 -0.1419301601E-15
|
|
60 -0.1496084501E-01
|
|
61 -0.5500459199E-02
|
|
62 0.1218961392E+00
|
|
63 -0.4662861648E-01
|
|
64 0.8099771385E-15
|
|
65 0.4537494347E-01
|
|
66 0.1537011911E+00
|
|
67 0.3478413327E-15
|
|
68 -0.5481849957E-02
|
|
69 -0.4460380580E-01
|
|
70 -0.3098517408E-02
|
|
71 0.1040260769E-01
|
|
72 -0.7304110065E-02
|
|
73 -0.3090056703E-16
|
|
74 0.1358120330E-15
|
|
75 0.1496084500E-01
|
|
76 -0.7049039490E-02
|
|
77 0.5434534945E+00
|
|
78 -0.7048083993E-01
|
|
79 -0.6227177171E-15
|
|
80 0.9035830375E-11
|
|
81 0.7634183298E-01
|
|
82 -0.2905449137E-15
|
|
83 -0.4762698919E-10
|
|
84 0.2617740034E-01
|
|
85 -0.3592609111E-02
|
|
86 0.1024327859E-01
|
|
87 -0.6650779370E-02
|
|
88 -0.2230500502E-15
|
|
89 0.1893509691E-15
|
|
90 0.9499119245E-13
|
|
91 -0.2054394437E+00
|
|
92 0.8233697705E-01
|
|
93 0.8092167526E-16
|
|
94 0.1078975951E-10
|
|
95 -0.1512480871E-01
|
|
96 -0.1433787429E+00
|
|
97 0.5473664390E-01
|
|
98 0.4622211460E-16
|
|
99 0.1008219981E-01
|
|
100 -0.3348443757E-02
|
|
101 -0.1433787429E+00
|
|
102 0.5473664387E-01
|
|
103 0.1987588928E-15
|
|
104 -0.1008219982E-01
|
|
105 -0.3348443752E-02
|
|
106 0.8195712728E-01
|
|
107 -0.2951914140E-01
|
|
108 0.1197427803E-15
|
|
109 -0.6478934429E-02
|
|
110 -0.1498191517E-02
|
|
111 0.8195712725E-01
|
|
112 -0.2951914139E-01
|
|
113 -0.5929677746E-15
|
|
114 0.6478934425E-02
|
|
115 -0.1498191491E-02
|
|
Sym= 1
|
|
Ene= -1.08118634153401
|
|
Spin= Alpha
|
|
Occup= 1.98528299935219
|
|
1 0.5751645065E-11
|
|
2 0.2448231148E-10
|
|
3 -0.2718041744E-10
|
|
4 0.1595393709E-15
|
|
5 0.1577830747E+00
|
|
6 -0.1494963722E-10
|
|
7 0.3870381354E-16
|
|
8 -0.2931338062E-01
|
|
9 -0.3383782456E-10
|
|
10 -0.2526797478E-11
|
|
11 -0.9906166078E-11
|
|
12 0.1243297482E-10
|
|
13 -0.2851838389E-15
|
|
14 0.8581074406E-16
|
|
15 0.1513542740E-01
|
|
16 -0.1502105415E-01
|
|
17 0.4226710421E+00
|
|
18 -0.1336712222E+00
|
|
19 0.6073819171E-15
|
|
20 0.5934865310E-01
|
|
21 0.4885553767E-01
|
|
22 -0.1542976180E-14
|
|
23 -0.1872257482E-01
|
|
24 -0.8186912775E-02
|
|
25 -0.7392856285E-02
|
|
26 -0.4648949988E-02
|
|
27 0.1204183274E-01
|
|
28 -0.8230707085E-17
|
|
29 -0.5961810942E-15
|
|
30 0.2240656381E-02
|
|
31 0.1502105415E-01
|
|
32 -0.4226710421E+00
|
|
33 0.1336712222E+00
|
|
34 -0.7063211911E-15
|
|
35 0.5934865309E-01
|
|
36 -0.4885553768E-01
|
|
37 0.5514804038E-15
|
|
38 -0.1872257480E-01
|
|
39 0.8186912693E-02
|
|
40 0.7392856285E-02
|
|
41 0.4648949991E-02
|
|
42 -0.1204183275E-01
|
|
43 0.2024344730E-15
|
|
44 -0.4975863521E-16
|
|
45 0.2240656389E-02
|
|
46 -0.1273410500E-01
|
|
47 0.4081203951E+00
|
|
48 -0.1176427424E+00
|
|
49 -0.5309733483E-15
|
|
50 0.7137915656E-01
|
|
51 -0.5368573466E-01
|
|
52 0.1642427108E-14
|
|
53 -0.2284509730E-01
|
|
54 -0.4114697531E-02
|
|
55 -0.7842372063E-02
|
|
56 -0.3724472568E-02
|
|
57 0.1156683347E-01
|
|
58 -0.3780862598E-15
|
|
59 -0.6265778471E-15
|
|
60 -0.3111262729E-02
|
|
61 0.1273410499E-01
|
|
62 -0.4081203951E+00
|
|
63 0.1176427425E+00
|
|
64 0.4802467162E-15
|
|
65 0.7137915657E-01
|
|
66 0.5368573465E-01
|
|
67 -0.8218310806E-15
|
|
68 -0.2284509731E-01
|
|
69 0.4114697437E-02
|
|
70 0.7842372066E-02
|
|
71 0.3724472563E-02
|
|
72 -0.1156683347E-01
|
|
73 -0.4548632448E-15
|
|
74 0.1661784031E-15
|
|
75 -0.3111262718E-02
|
|
76 -0.5521125513E-11
|
|
77 -0.2092350615E-10
|
|
78 0.4780904014E-10
|
|
79 -0.2637172374E-15
|
|
80 0.1306712530E+00
|
|
81 -0.4697385885E-12
|
|
82 0.4795984584E-15
|
|
83 -0.1715816569E-01
|
|
84 0.4994089700E-11
|
|
85 -0.1426288675E-11
|
|
86 0.1578542486E-11
|
|
87 -0.1522489940E-12
|
|
88 -0.5494925337E-15
|
|
89 -0.2651971261E-15
|
|
90 -0.1201584435E-01
|
|
91 -0.2203678555E-10
|
|
92 -0.3859640603E-10
|
|
93 -0.1361059079E-15
|
|
94 0.2109287094E-02
|
|
95 -0.2573394412E-10
|
|
96 0.2183032494E+00
|
|
97 -0.8604787147E-01
|
|
98 0.3492551100E-15
|
|
99 -0.1315370940E-01
|
|
100 0.8145854011E-02
|
|
101 -0.2183032494E+00
|
|
102 0.8604787144E-01
|
|
103 0.3345823375E-15
|
|
104 -0.1315370942E-01
|
|
105 -0.8145854009E-02
|
|
106 0.2082593166E+00
|
|
107 -0.7693338405E-01
|
|
108 -0.6718959303E-16
|
|
109 -0.1109697420E-01
|
|
110 -0.8712086166E-02
|
|
111 -0.2082593166E+00
|
|
112 0.7693338409E-01
|
|
113 0.1996371846E-15
|
|
114 -0.1109697418E-01
|
|
115 0.8712086163E-02
|
|
Sym= 1
|
|
Ene= -0.887829648015927
|
|
Spin= Alpha
|
|
Occup= 1.98102162268866
|
|
1 -0.1180096027E-01
|
|
2 0.4497147687E+00
|
|
3 -0.6413539112E-01
|
|
4 -0.2587756214E-15
|
|
5 0.1774823217E-11
|
|
6 -0.1906957187E+00
|
|
7 -0.1852090966E-15
|
|
8 0.5657983870E-11
|
|
9 0.7688386154E-01
|
|
10 -0.3772082315E-02
|
|
11 -0.2437454296E-02
|
|
12 0.6209532735E-02
|
|
13 -0.3558282445E-15
|
|
14 -0.1594038453E-15
|
|
15 0.3465601237E-12
|
|
16 0.5133410364E-02
|
|
17 -0.1646038303E+00
|
|
18 0.1531274978E-01
|
|
19 -0.1135361042E-14
|
|
20 -0.1539879289E+00
|
|
21 -0.1289342294E+00
|
|
22 0.1717518381E-14
|
|
23 0.6654419511E-01
|
|
24 0.3546907235E-01
|
|
25 0.1211230994E-02
|
|
26 0.4269231465E-02
|
|
27 -0.5480490214E-02
|
|
28 0.3407329244E-15
|
|
29 -0.4115753473E-15
|
|
30 0.8178439381E-02
|
|
31 0.5133410360E-02
|
|
32 -0.1646038303E+00
|
|
33 0.1531274984E-01
|
|
34 0.6933963432E-15
|
|
35 0.1539879289E+00
|
|
36 -0.1289342294E+00
|
|
37 -0.4975208036E-16
|
|
38 -0.6654419511E-01
|
|
39 0.3546907237E-01
|
|
40 0.1211230991E-02
|
|
41 0.4269231466E-02
|
|
42 -0.5480490212E-02
|
|
43 0.1094610591E-15
|
|
44 -0.1796776473E-15
|
|
45 -0.8178439382E-02
|
|
46 0.3428453407E-02
|
|
47 -0.2468895382E+00
|
|
48 0.7524712846E-01
|
|
49 -0.9542099506E-15
|
|
50 -0.1603717140E+00
|
|
51 0.9645278091E-01
|
|
52 -0.4524919660E-15
|
|
53 0.2984955791E-01
|
|
54 -0.3137822832E-01
|
|
55 0.1017687158E-02
|
|
56 0.4018495967E-02
|
|
57 -0.5036161167E-02
|
|
58 0.6680814519E-16
|
|
59 0.4726087949E-15
|
|
60 -0.9619042436E-02
|
|
61 0.3428453410E-02
|
|
62 -0.2468895382E+00
|
|
63 0.7524712843E-01
|
|
64 0.6044676629E-15
|
|
65 0.1603717140E+00
|
|
66 0.9645278091E-01
|
|
67 -0.6192110874E-15
|
|
68 -0.2984955791E-01
|
|
69 -0.3137822830E-01
|
|
70 0.1017687161E-02
|
|
71 0.4018495966E-02
|
|
72 -0.5036161168E-02
|
|
73 0.4234970767E-15
|
|
74 -0.8523828188E-15
|
|
75 0.9619042436E-02
|
|
76 0.1567796469E-03
|
|
77 0.3875236370E+00
|
|
78 -0.3445999245E-01
|
|
79 -0.3137351315E-15
|
|
80 -0.1204375179E-11
|
|
81 0.1397790322E+00
|
|
82 0.6134591155E-15
|
|
83 0.3776112989E-11
|
|
84 0.2974645595E-01
|
|
85 0.2966141550E-02
|
|
86 0.1447715691E-02
|
|
87 -0.4413926087E-02
|
|
88 0.7134479479E-16
|
|
89 0.9763386771E-16
|
|
90 0.4011482227E-12
|
|
91 0.3960871315E+00
|
|
92 -0.1312117488E+00
|
|
93 0.7446859630E-16
|
|
94 -0.1423345851E-11
|
|
95 0.2164136611E-01
|
|
96 -0.1583870002E+00
|
|
97 0.4406276686E-01
|
|
98 0.2295386772E-15
|
|
99 0.6516848367E-02
|
|
100 -0.4969226265E-02
|
|
101 -0.1583870002E+00
|
|
102 0.4406276687E-01
|
|
103 0.1923711464E-15
|
|
104 -0.6516848367E-02
|
|
105 -0.4969226266E-02
|
|
106 -0.2006625082E+00
|
|
107 0.7695852102E-01
|
|
108 0.6967364650E-16
|
|
109 0.8051174104E-02
|
|
110 0.7263555762E-02
|
|
111 -0.2006625082E+00
|
|
112 0.7695852102E-01
|
|
113 -0.1956670876E-15
|
|
114 -0.8051174104E-02
|
|
115 0.7263555759E-02
|
|
Sym= 1
|
|
Ene= -0.874849177937252
|
|
Spin= Alpha
|
|
Occup= 1.98091932057748
|
|
1 0.2691351303E-12
|
|
2 0.1358339412E-11
|
|
3 0.1162158461E-10
|
|
4 -0.3578626810E-15
|
|
5 -0.1848861485E+00
|
|
6 0.1144857150E-11
|
|
7 0.1517400356E-14
|
|
8 0.5022546859E-01
|
|
9 -0.8187355043E-12
|
|
10 -0.7906765476E-12
|
|
11 0.2875590332E-11
|
|
12 -0.2084911387E-11
|
|
13 0.3898321025E-15
|
|
14 0.3746025238E-15
|
|
15 -0.9102068220E-02
|
|
16 0.9241190621E-02
|
|
17 -0.3235731477E+00
|
|
18 0.3809897975E-01
|
|
19 0.1821954055E-15
|
|
20 -0.7811280912E-01
|
|
21 0.1397861277E+00
|
|
22 -0.9841644336E-15
|
|
23 0.3117209651E-01
|
|
24 -0.6220985656E-01
|
|
25 0.2449598401E-02
|
|
26 -0.6529989721E-02
|
|
27 0.4080391073E-02
|
|
28 0.6752390220E-15
|
|
29 -0.4356871983E-16
|
|
30 0.3632831188E-02
|
|
31 -0.9241190617E-02
|
|
32 0.3235731477E+00
|
|
33 -0.3809897983E-01
|
|
34 0.2034650580E-15
|
|
35 -0.7811280912E-01
|
|
36 -0.1397861277E+00
|
|
37 -0.2179417252E-15
|
|
38 0.3117209651E-01
|
|
39 0.6220985653E-01
|
|
40 -0.2449598399E-02
|
|
41 0.6529989724E-02
|
|
42 -0.4080391079E-02
|
|
43 0.2360039632E-15
|
|
44 -0.3131010449E-15
|
|
45 0.3632831197E-02
|
|
46 -0.7612001830E-02
|
|
47 0.3331606678E+00
|
|
48 -0.5413654035E-01
|
|
49 -0.1957054993E-15
|
|
50 0.1139420393E+00
|
|
51 0.1796758628E+00
|
|
52 0.3620698960E-15
|
|
53 -0.3516437275E-01
|
|
54 -0.8556871302E-01
|
|
55 -0.3079369295E-02
|
|
56 0.7943196671E-02
|
|
57 -0.4863843807E-02
|
|
58 0.1712433973E-15
|
|
59 -0.7771543424E-16
|
|
60 0.3734576330E-02
|
|
61 0.7612001826E-02
|
|
62 -0.3331606678E+00
|
|
63 0.5413654040E-01
|
|
64 0.1505734412E-15
|
|
65 0.1139420393E+00
|
|
66 -0.1796758628E+00
|
|
67 -0.3717052975E-15
|
|
68 -0.3516437275E-01
|
|
69 0.8556871298E-01
|
|
70 0.3079369293E-02
|
|
71 -0.7943196672E-02
|
|
72 0.4863843809E-02
|
|
73 -0.1183130874E-15
|
|
74 -0.4185313327E-15
|
|
75 0.3734576340E-02
|
|
76 -0.1324797184E-11
|
|
77 -0.5569357796E-11
|
|
78 0.5279679127E-11
|
|
79 0.5593645490E-16
|
|
80 0.1766596733E+00
|
|
81 0.7899567788E-13
|
|
82 0.2831620341E-15
|
|
83 -0.3375176138E-01
|
|
84 0.6398937520E-11
|
|
85 0.3576005944E-12
|
|
86 -0.1003124933E-11
|
|
87 0.6455249783E-12
|
|
88 -0.6217994865E-15
|
|
89 -0.6241481786E-15
|
|
90 -0.8978130975E-02
|
|
91 0.1145998025E-11
|
|
92 -0.9351883526E-11
|
|
93 -0.4703762584E-15
|
|
94 -0.1336088648E-02
|
|
95 -0.1705040524E-11
|
|
96 -0.2909688390E+00
|
|
97 0.9155483255E-01
|
|
98 -0.2392091450E-15
|
|
99 0.1402310190E-01
|
|
100 -0.6457508176E-02
|
|
101 0.2909688389E+00
|
|
102 -0.9155483255E-01
|
|
103 0.2122950110E-16
|
|
104 0.1402310189E-01
|
|
105 0.6457508176E-02
|
|
106 0.3394783086E+00
|
|
107 -0.1051477108E+00
|
|
108 -0.2555809697E-15
|
|
109 -0.1422445175E-01
|
|
110 -0.8938020000E-02
|
|
111 -0.3394783086E+00
|
|
112 0.1051477108E+00
|
|
113 0.3304865300E-15
|
|
114 -0.1422445174E-01
|
|
115 0.8938020000E-02
|
|
Sym= 1
|
|
Ene= -0.801118934152504
|
|
Spin= Alpha
|
|
Occup= 1.97949307650438
|
|
1 0.4240538405E-02
|
|
2 -0.7569056521E-01
|
|
3 -0.4601985725E-01
|
|
4 0.7427214278E-16
|
|
5 0.7732149396E-12
|
|
6 0.2516967635E+00
|
|
7 0.4878524837E-16
|
|
8 0.2880537244E-11
|
|
9 -0.8329888165E-01
|
|
10 -0.1527884046E-02
|
|
11 -0.5094414692E-02
|
|
12 0.6622305835E-02
|
|
13 -0.2713041432E-16
|
|
14 -0.4976256205E-15
|
|
15 -0.6014797491E-12
|
|
16 0.8912763854E-03
|
|
17 0.3179890206E-01
|
|
18 -0.4195687121E-02
|
|
19 -0.1123825755E-14
|
|
20 -0.1876169072E+00
|
|
21 0.1548382934E+00
|
|
22 0.1374317748E-14
|
|
23 0.2617510600E-01
|
|
24 -0.3614762189E-01
|
|
25 -0.2345541273E-02
|
|
26 0.1596355597E-02
|
|
27 0.7491798177E-03
|
|
28 0.3256651736E-15
|
|
29 -0.3919854457E-15
|
|
30 -0.8117131858E-02
|
|
31 0.8912763820E-03
|
|
32 0.3179890204E-01
|
|
33 -0.4195687062E-02
|
|
34 0.9258058224E-15
|
|
35 0.1876169072E+00
|
|
36 0.1548382934E+00
|
|
37 0.2056821154E-15
|
|
38 -0.2617510599E-01
|
|
39 -0.3614762187E-01
|
|
40 -0.2345541276E-02
|
|
41 0.1596355596E-02
|
|
42 0.7491798215E-03
|
|
43 -0.3538485802E-15
|
|
44 0.3187770832E-17
|
|
45 0.8117131859E-02
|
|
46 0.1818766767E-02
|
|
47 0.6361395351E-02
|
|
48 -0.5067029849E-01
|
|
49 -0.4750092817E-15
|
|
50 -0.3019351515E+00
|
|
51 -0.2020474917E+00
|
|
52 -0.1324066720E-14
|
|
53 0.9559184883E-01
|
|
54 0.5167051236E-01
|
|
55 -0.5858337983E-02
|
|
56 0.1058060780E-01
|
|
57 -0.4722267909E-02
|
|
58 0.3552353594E-15
|
|
59 0.4408687732E-15
|
|
60 0.2639832303E-02
|
|
61 0.1818766770E-02
|
|
62 0.6361395361E-02
|
|
63 -0.5067029853E-01
|
|
64 0.3426953671E-15
|
|
65 0.3019351515E+00
|
|
66 -0.2020474917E+00
|
|
67 -0.4830613037E-15
|
|
68 -0.9559184883E-01
|
|
69 0.5167051239E-01
|
|
70 -0.5858337981E-02
|
|
71 0.1058060780E-01
|
|
72 -0.4722267911E-02
|
|
73 0.6261738176E-15
|
|
74 -0.6509601311E-15
|
|
75 -0.2639832301E-02
|
|
76 -0.3412469088E-02
|
|
77 0.9377276491E-02
|
|
78 -0.2651179590E-01
|
|
79 -0.6710804061E-15
|
|
80 -0.1175891234E-11
|
|
81 -0.3303361850E+00
|
|
82 0.8961352350E-15
|
|
83 0.8102492752E-11
|
|
84 0.1648842664E-01
|
|
85 -0.7524512771E-02
|
|
86 -0.1114394973E-01
|
|
87 0.1866847860E-01
|
|
88 0.1164229429E-15
|
|
89 -0.2443078216E-15
|
|
90 -0.4699972376E-12
|
|
91 -0.2439030723E+00
|
|
92 0.8795707519E-01
|
|
93 -0.2137478966E-15
|
|
94 -0.1703042721E-11
|
|
95 -0.1262599809E-01
|
|
96 -0.1755888189E+00
|
|
97 0.7198097246E-01
|
|
98 -0.1250050118E-15
|
|
99 0.7965152174E-02
|
|
100 -0.3131521462E-02
|
|
101 -0.1755888189E+00
|
|
102 0.7198097247E-01
|
|
103 0.1704209847E-16
|
|
104 -0.7965152173E-02
|
|
105 -0.3131521461E-02
|
|
106 -0.2995787182E+00
|
|
107 0.1018140002E+00
|
|
108 0.5912161650E-16
|
|
109 0.1147335253E-01
|
|
110 0.9154412424E-02
|
|
111 -0.2995787182E+00
|
|
112 0.1018140002E+00
|
|
113 -0.1453276581E-15
|
|
114 -0.1147335253E-01
|
|
115 0.9154412421E-02
|
|
Sym= 1
|
|
Ene= -0.694372913281774
|
|
Spin= Alpha
|
|
Occup= 1.97753423451052
|
|
1 0.4491462463E-02
|
|
2 -0.2366443645E+00
|
|
3 0.1967414952E-01
|
|
4 0.7420067892E-15
|
|
5 -0.1236050618E-11
|
|
6 0.5474074856E-01
|
|
7 -0.2918387250E-14
|
|
8 -0.5124583811E-11
|
|
9 -0.3377943858E-01
|
|
10 -0.8200832301E-03
|
|
11 0.2207714946E-01
|
|
12 -0.2125707075E-01
|
|
13 0.5889634774E-15
|
|
14 -0.6140230191E-15
|
|
15 -0.1267341947E-12
|
|
16 -0.4826100823E-02
|
|
17 0.1982431354E+00
|
|
18 0.1032376509E-01
|
|
19 0.1157077661E-15
|
|
20 0.2618065043E+00
|
|
21 -0.1480220579E+00
|
|
22 0.2328647734E-14
|
|
23 -0.6974795404E-01
|
|
24 0.4441686709E-01
|
|
25 0.2975626303E-02
|
|
26 0.7603970690E-02
|
|
27 -0.1057959081E-01
|
|
28 -0.6886511595E-15
|
|
29 0.7919040248E-18
|
|
30 -0.1936018285E-01
|
|
31 -0.4826100819E-02
|
|
32 0.1982431355E+00
|
|
33 0.1032376504E-01
|
|
34 -0.1543872635E-14
|
|
35 -0.2618065043E+00
|
|
36 -0.1480220579E+00
|
|
37 0.2813840642E-14
|
|
38 0.6974795404E-01
|
|
39 0.4441686708E-01
|
|
40 0.2975626306E-02
|
|
41 0.7603970690E-02
|
|
42 -0.1057959081E-01
|
|
43 0.1042550280E-14
|
|
44 0.1996752860E-15
|
|
45 0.1936018285E-01
|
|
46 0.9980123315E-03
|
|
47 -0.2458968895E+00
|
|
48 0.3757379308E-01
|
|
49 -0.4910187960E-15
|
|
50 -0.1687528408E+00
|
|
51 -0.3108926029E-01
|
|
52 -0.1095738882E-14
|
|
53 0.2982670557E-01
|
|
54 0.1592885842E-01
|
|
55 -0.2933033950E-02
|
|
56 -0.1410734418E-02
|
|
57 0.4343780006E-02
|
|
58 0.5440861472E-15
|
|
59 0.3402897609E-15
|
|
60 -0.2694102191E-01
|
|
61 0.9980123296E-03
|
|
62 -0.2458968895E+00
|
|
63 0.3757379310E-01
|
|
64 0.3948231387E-15
|
|
65 0.1687528408E+00
|
|
66 -0.3108926030E-01
|
|
67 -0.1806222587E-14
|
|
68 -0.2982670557E-01
|
|
69 0.1592885840E-01
|
|
70 -0.2933033952E-02
|
|
71 -0.1410734418E-02
|
|
72 0.4343780007E-02
|
|
73 -0.5900945294E-15
|
|
74 -0.1998542244E-15
|
|
75 0.2694102191E-01
|
|
76 0.3751320663E-05
|
|
77 0.3147745100E+00
|
|
78 -0.1888632723E-02
|
|
79 0.1954075561E-14
|
|
80 0.1216078488E-11
|
|
81 0.1130323053E+00
|
|
82 0.7269635211E-15
|
|
83 -0.8685983490E-11
|
|
84 0.2526076098E-01
|
|
85 0.5651063210E-02
|
|
86 -0.6964003080E-02
|
|
87 0.1312951376E-02
|
|
88 0.3205346427E-15
|
|
89 0.6658623109E-15
|
|
90 0.3254969709E-12
|
|
91 -0.1953946667E+00
|
|
92 0.4958326055E-01
|
|
93 -0.4396762394E-15
|
|
94 0.1417630505E-11
|
|
95 -0.7341000580E-02
|
|
96 0.3935758011E+00
|
|
97 -0.1196325683E+00
|
|
98 0.9028735923E-15
|
|
99 -0.1409602546E-01
|
|
100 0.7847743152E-02
|
|
101 0.3935758011E+00
|
|
102 -0.1196325683E+00
|
|
103 -0.2537887820E-15
|
|
104 0.1409602546E-01
|
|
105 0.7847743152E-02
|
|
106 -0.2905580450E+00
|
|
107 0.9440208375E-01
|
|
108 0.6635424990E-15
|
|
109 0.8631866691E-02
|
|
110 0.7961423164E-02
|
|
111 -0.2905580450E+00
|
|
112 0.9440208375E-01
|
|
113 0.1792200051E-15
|
|
114 -0.8631866691E-02
|
|
115 0.7961423167E-02
|
|
Sym= 1
|
|
Ene= -0.677459078487448
|
|
Spin= Alpha
|
|
Occup= 1.97561050503931
|
|
1 -0.5967591118E-12
|
|
2 -0.2605263567E-11
|
|
3 0.1744906853E-11
|
|
4 0.7539897446E-15
|
|
5 -0.1073418539E+00
|
|
6 0.1473911095E-11
|
|
7 0.2454160591E-15
|
|
8 0.6204074445E-01
|
|
9 0.3541744717E-11
|
|
10 0.3902424119E-12
|
|
11 0.7890453504E-12
|
|
12 -0.1179289202E-11
|
|
13 -0.9345339437E-16
|
|
14 0.3912960702E-15
|
|
15 -0.2142106496E-01
|
|
16 0.1164420759E-02
|
|
17 -0.1373668641E+00
|
|
18 0.8725443155E-02
|
|
19 0.7150156815E-16
|
|
20 0.2809013458E+00
|
|
21 -0.2943331342E+00
|
|
22 -0.8686290385E-15
|
|
23 -0.5063459745E-01
|
|
24 0.8370954304E-01
|
|
25 0.1299388986E-02
|
|
26 0.1183160439E-01
|
|
27 -0.1313101967E-01
|
|
28 -0.7000221508E-15
|
|
29 -0.1198638246E-14
|
|
30 0.9706712127E-03
|
|
31 -0.1164420759E-02
|
|
32 0.1373668641E+00
|
|
33 -0.8725443144E-02
|
|
34 -0.9315318726E-15
|
|
35 0.2809013458E+00
|
|
36 0.2943331342E+00
|
|
37 -0.4393758620E-15
|
|
38 -0.5063459745E-01
|
|
39 -0.8370954303E-01
|
|
40 -0.1299388986E-02
|
|
41 -0.1183160439E-01
|
|
42 0.1313101967E-01
|
|
43 0.1216224179E-15
|
|
44 0.2293111051E-15
|
|
45 0.9706712112E-03
|
|
46 -0.2590680976E-03
|
|
47 -0.1924030130E+00
|
|
48 0.2892578905E-01
|
|
49 0.9471321285E-15
|
|
50 0.2667879041E+00
|
|
51 0.2918398275E+00
|
|
52 0.4905002298E-15
|
|
53 -0.4405680681E-01
|
|
54 -0.7103160321E-01
|
|
55 0.2608372175E-02
|
|
56 0.1118716659E-01
|
|
57 -0.1379555939E-01
|
|
58 -0.1058206765E-14
|
|
59 -0.8683307848E-15
|
|
60 0.4056010237E-02
|
|
61 0.2590680987E-03
|
|
62 0.1924030130E+00
|
|
63 -0.2892578906E-01
|
|
64 0.9583401993E-15
|
|
65 0.2667879041E+00
|
|
66 -0.2918398275E+00
|
|
67 -0.6786953390E-15
|
|
68 -0.4405680681E-01
|
|
69 0.7103160322E-01
|
|
70 -0.2608372175E-02
|
|
71 -0.1118716659E-01
|
|
72 0.1379555939E-01
|
|
73 -0.5437005064E-15
|
|
74 0.1741229904E-15
|
|
75 0.4056010235E-02
|
|
76 0.7558709053E-12
|
|
77 0.2901806962E-11
|
|
78 -0.6137875333E-11
|
|
79 -0.3092053506E-15
|
|
80 -0.1339211523E+00
|
|
81 0.1492310270E-13
|
|
82 -0.3162807618E-17
|
|
83 0.3707868041E-01
|
|
84 -0.8795635710E-12
|
|
85 0.1299403363E-12
|
|
86 -0.1261309490E-12
|
|
87 -0.3809922748E-14
|
|
88 -0.3786126602E-15
|
|
89 0.8308546875E-15
|
|
90 0.1788177609E-01
|
|
91 0.2240165307E-11
|
|
92 0.4791105610E-11
|
|
93 0.4120787675E-15
|
|
94 -0.4700198174E-02
|
|
95 0.2852367178E-11
|
|
96 0.3096859614E+00
|
|
97 -0.8428050725E-01
|
|
98 0.5930273048E-15
|
|
99 -0.1021274040E-01
|
|
100 0.1535829191E-02
|
|
101 -0.3096859614E+00
|
|
102 0.8428050726E-01
|
|
103 0.1144923366E-14
|
|
104 -0.1021274040E-01
|
|
105 -0.1535829191E-02
|
|
106 0.2750211475E+00
|
|
107 -0.7784511729E-01
|
|
108 -0.5520410771E-15
|
|
109 -0.7915602533E-02
|
|
110 -0.2319717134E-02
|
|
111 -0.2750211475E+00
|
|
112 0.7784511729E-01
|
|
113 -0.7488685327E-16
|
|
114 -0.7915602536E-02
|
|
115 0.2319717134E-02
|
|
Sym= 1
|
|
Ene= -0.671183602400066
|
|
Spin= Alpha
|
|
Occup= 1.97519364430465
|
|
1 0.1071774436E-02
|
|
2 -0.1666159700E+00
|
|
3 0.1212044147E-03
|
|
4 0.5621496162E-16
|
|
5 -0.3204955219E-11
|
|
6 -0.5426458595E+00
|
|
7 -0.1764249687E-15
|
|
8 -0.4261865542E-11
|
|
9 0.1174598468E+00
|
|
10 0.3054120485E-02
|
|
11 -0.1903813093E-01
|
|
12 0.1598401087E-01
|
|
13 0.2835515802E-15
|
|
14 0.6090639129E-18
|
|
15 -0.1340843726E-11
|
|
16 0.2206637355E-02
|
|
17 -0.1215095342E+00
|
|
18 -0.2832171861E-03
|
|
19 0.1924796757E-15
|
|
20 0.2471696299E+00
|
|
21 0.1093649325E+00
|
|
22 0.5820417438E-15
|
|
23 -0.8597696371E-01
|
|
24 -0.6206531077E-01
|
|
25 0.1025842233E-02
|
|
26 -0.2017546982E-01
|
|
27 0.1914957477E-01
|
|
28 -0.1400555951E-15
|
|
29 0.3337809090E-15
|
|
30 -0.6464810133E-02
|
|
31 0.2206637361E-02
|
|
32 -0.1215095341E+00
|
|
33 -0.2832173017E-03
|
|
34 -0.4367399375E-15
|
|
35 -0.2471696299E+00
|
|
36 0.1093649325E+00
|
|
37 0.5767666849E-15
|
|
38 0.8597696369E-01
|
|
39 -0.6206531081E-01
|
|
40 0.1025842241E-02
|
|
41 -0.2017546983E-01
|
|
42 0.1914957477E-01
|
|
43 0.2716291038E-15
|
|
44 0.2113188055E-16
|
|
45 0.6464810130E-02
|
|
46 -0.1148294726E-02
|
|
47 0.1698903037E+00
|
|
48 -0.2608343225E-01
|
|
49 0.2326470955E-15
|
|
50 -0.1608680404E+00
|
|
51 -0.6367608426E-01
|
|
52 -0.4810647524E-15
|
|
53 0.7486116594E-01
|
|
54 -0.3022192046E-01
|
|
55 -0.2661278666E-02
|
|
56 0.1834202966E-01
|
|
57 -0.1568076671E-01
|
|
58 0.6909297717E-16
|
|
59 0.3748321791E-16
|
|
60 -0.4998194833E-02
|
|
61 -0.1148294733E-02
|
|
62 0.1698903036E+00
|
|
63 -0.2608343212E-01
|
|
64 -0.1388081011E-15
|
|
65 0.1608680404E+00
|
|
66 -0.6367608426E-01
|
|
67 0.5569986368E-16
|
|
68 -0.7486116593E-01
|
|
69 -0.3022192050E-01
|
|
70 -0.2661278677E-02
|
|
71 0.1834202966E-01
|
|
72 -0.1568076671E-01
|
|
73 -0.3308067185E-15
|
|
74 0.2747121255E-15
|
|
75 0.4998194829E-02
|
|
76 -0.5429311197E-02
|
|
77 -0.5167935930E-01
|
|
78 -0.1488725392E-01
|
|
79 0.6531982526E-15
|
|
80 0.1486522779E-11
|
|
81 -0.4627393505E+00
|
|
82 -0.4835199364E-15
|
|
83 0.4787390669E-11
|
|
84 -0.7756196457E-02
|
|
85 -0.1092035708E-01
|
|
86 -0.5227314509E-02
|
|
87 0.1614772624E-01
|
|
88 -0.7636474016E-16
|
|
89 0.1329440036E-15
|
|
90 -0.1637829246E-11
|
|
91 0.4575136484E+00
|
|
92 -0.1230277919E+00
|
|
93 -0.1074675866E-15
|
|
94 0.1705415039E-11
|
|
95 0.1342391598E-01
|
|
96 0.9486728524E-01
|
|
97 -0.2349484324E-01
|
|
98 0.7496656715E-16
|
|
99 -0.2907219804E-03
|
|
100 0.6764336810E-02
|
|
101 0.9486728525E-01
|
|
102 -0.2349484325E-01
|
|
103 0.1041485964E-15
|
|
104 0.2907219847E-03
|
|
105 0.6764336815E-02
|
|
106 -0.6297349446E-01
|
|
107 0.9454121109E-02
|
|
108 0.1055843879E-15
|
|
109 -0.5777182708E-03
|
|
110 0.3804187076E-02
|
|
111 -0.6297349448E-01
|
|
112 0.9454121114E-02
|
|
113 -0.7362452633E-16
|
|
114 0.5777182644E-03
|
|
115 0.3804187082E-02
|
|
Sym= 1
|
|
Ene= -0.694905619013302
|
|
Spin= Alpha
|
|
Occup= 1.97246478686994
|
|
1 0.3093783171E-11
|
|
2 0.1311730420E-10
|
|
3 -0.1693701276E-10
|
|
4 -0.5686584125E-15
|
|
5 0.5752282891E+00
|
|
6 -0.8727708047E-11
|
|
7 0.1315288590E-14
|
|
8 -0.1410192583E+00
|
|
9 -0.1958408137E-10
|
|
10 -0.1494087508E-11
|
|
11 -0.5955081466E-11
|
|
12 0.7449175246E-11
|
|
13 0.6960403887E-15
|
|
14 0.1459565078E-15
|
|
15 0.1831484440E-01
|
|
16 0.1519117641E-03
|
|
17 0.6301524303E-01
|
|
18 -0.2981921716E-01
|
|
19 -0.8095804313E-15
|
|
20 -0.3300079907E+00
|
|
21 -0.3412066476E+00
|
|
22 0.6251204032E-15
|
|
23 0.6976437046E-01
|
|
24 0.6778697110E-01
|
|
25 0.1302157809E-03
|
|
26 0.3056729020E-02
|
|
27 -0.3186948742E-02
|
|
28 0.2604674909E-15
|
|
29 0.5335493310E-15
|
|
30 0.1587656778E-01
|
|
31 -0.1519117621E-03
|
|
32 -0.6301524302E-01
|
|
33 0.2981921715E-01
|
|
34 0.2860935712E-15
|
|
35 -0.3300079907E+00
|
|
36 0.3412066476E+00
|
|
37 -0.1394865359E-14
|
|
38 0.6976437047E-01
|
|
39 -0.6778697114E-01
|
|
40 -0.1302157815E-03
|
|
41 -0.3056729019E-02
|
|
42 0.3186948741E-02
|
|
43 0.3336437426E-15
|
|
44 -0.2374704350E-15
|
|
45 0.1587656778E-01
|
|
46 -0.5491831612E-03
|
|
47 -0.3665888177E-01
|
|
48 0.2113168562E-01
|
|
49 0.1291162429E-15
|
|
50 -0.9432497651E-01
|
|
51 0.2798401272E+00
|
|
52 -0.7651949020E-15
|
|
53 0.3252079377E-01
|
|
54 -0.8765081410E-01
|
|
55 -0.1666512591E-02
|
|
56 0.5657782166E-02
|
|
57 -0.3991270446E-02
|
|
58 0.4959936242E-15
|
|
59 0.3029334093E-15
|
|
60 0.5613985037E-02
|
|
61 0.5491831574E-03
|
|
62 0.3665888175E-01
|
|
63 -0.2113168559E-01
|
|
64 0.4149100086E-15
|
|
65 -0.9432497650E-01
|
|
66 -0.2798401272E+00
|
|
67 0.8288066791E-15
|
|
68 0.3252079377E-01
|
|
69 0.8765081405E-01
|
|
70 0.1666512592E-02
|
|
71 -0.5657782168E-02
|
|
72 0.3991270447E-02
|
|
73 0.1679683845E-15
|
|
74 -0.5008742363E-15
|
|
75 0.5613985041E-02
|
|
76 -0.2971954239E-11
|
|
77 -0.1114018018E-10
|
|
78 0.2692609517E-10
|
|
79 0.1599638284E-15
|
|
80 0.2269457901E+00
|
|
81 -0.3281130063E-12
|
|
82 -0.3809120526E-15
|
|
83 -0.3983885985E-01
|
|
84 0.1589663815E-11
|
|
85 -0.8600289222E-12
|
|
86 0.1082424883E-11
|
|
87 -0.2223933012E-12
|
|
88 0.7028170512E-15
|
|
89 0.7953837442E-16
|
|
90 -0.7030759216E-02
|
|
91 -0.1286262951E-10
|
|
92 -0.2088939961E-10
|
|
93 -0.1878789294E-15
|
|
94 0.9244428987E-02
|
|
95 -0.1443180908E-10
|
|
96 -0.1212029516E+00
|
|
97 0.1926593947E-01
|
|
98 -0.3951805745E-16
|
|
99 -0.1179867096E-02
|
|
100 -0.6498643016E-02
|
|
101 0.1212029516E+00
|
|
102 -0.1926593948E-01
|
|
103 0.4046014221E-15
|
|
104 -0.1179867107E-02
|
|
105 0.6498643017E-02
|
|
106 0.7074485661E-01
|
|
107 -0.4073742839E-02
|
|
108 0.2978626402E-16
|
|
109 -0.1438596391E-02
|
|
110 0.2016430796E-02
|
|
111 -0.7074485660E-01
|
|
112 0.4073742860E-02
|
|
113 -0.1749006974E-15
|
|
114 -0.1438596378E-02
|
|
115 -0.2016430798E-02
|
|
Sym= 1
|
|
Ene= -0.643810348533074
|
|
Spin= Alpha
|
|
Occup= 1.97145826199959
|
|
1 0.1772523795E-11
|
|
2 0.7705773525E-11
|
|
3 0.1299713274E-11
|
|
4 0.2895726001E-15
|
|
5 -0.2622823460E+00
|
|
6 -0.3045389788E-11
|
|
7 -0.1544496397E-14
|
|
8 0.4732510174E-01
|
|
9 -0.8225266240E-11
|
|
10 -0.1109788942E-11
|
|
11 -0.6400867304E-12
|
|
12 0.1749880093E-11
|
|
13 -0.2866610875E-15
|
|
14 -0.7618710921E-15
|
|
15 -0.1646014872E-01
|
|
16 0.1700344506E-03
|
|
17 -0.9810594563E-01
|
|
18 0.2953162652E-01
|
|
19 -0.9829087902E-15
|
|
20 0.2236689047E+00
|
|
21 -0.4762752942E-01
|
|
22 0.1739035315E-14
|
|
23 -0.4329062539E-01
|
|
24 0.5270270129E-02
|
|
25 0.7933952619E-03
|
|
26 0.6497031760E-02
|
|
27 -0.7290435091E-02
|
|
28 -0.8222845587E-15
|
|
29 -0.1791774213E-15
|
|
30 -0.2374507996E-01
|
|
31 -0.1700344458E-03
|
|
32 0.9810594565E-01
|
|
33 -0.2953162659E-01
|
|
34 -0.2992757250E-15
|
|
35 0.2236689046E+00
|
|
36 0.4762752941E-01
|
|
37 0.5368974322E-15
|
|
38 -0.4329062539E-01
|
|
39 -0.5270270174E-02
|
|
40 -0.7933952603E-03
|
|
41 -0.6497031756E-02
|
|
42 0.7290435085E-02
|
|
43 0.1729197827E-15
|
|
44 0.4812289857E-15
|
|
45 -0.2374507995E-01
|
|
46 0.1286824909E-02
|
|
47 0.1267314434E+00
|
|
48 -0.3268450421E-01
|
|
49 0.1082334047E-15
|
|
50 -0.3953605717E+00
|
|
51 0.1886421856E+00
|
|
52 -0.5835016003E-15
|
|
53 0.8509922407E-01
|
|
54 -0.6365232899E-01
|
|
55 -0.4515501387E-02
|
|
56 0.2119034913E-02
|
|
57 0.2396466722E-02
|
|
58 0.1070417864E-16
|
|
59 0.7912180990E-17
|
|
60 -0.3646528616E-01
|
|
61 -0.1286824913E-02
|
|
62 -0.1267314434E+00
|
|
63 0.3268450427E-01
|
|
64 -0.4220379229E-15
|
|
65 -0.3953605717E+00
|
|
66 -0.1886421856E+00
|
|
67 0.2123497345E-15
|
|
68 0.8509922407E-01
|
|
69 0.6365232893E-01
|
|
70 0.4515501387E-02
|
|
71 -0.2119034915E-02
|
|
72 -0.2396466720E-02
|
|
73 0.4095283462E-15
|
|
74 0.6978602994E-15
|
|
75 -0.3646528615E-01
|
|
76 -0.2362463333E-11
|
|
77 -0.9267482805E-11
|
|
78 0.1584093535E-10
|
|
79 -0.1231804304E-15
|
|
80 0.5904202498E+00
|
|
81 -0.9557816031E-13
|
|
82 -0.2292849145E-17
|
|
83 -0.9982069336E-01
|
|
84 0.6146410109E-11
|
|
85 -0.1530421336E-12
|
|
86 -0.2417895759E-12
|
|
87 0.3948333870E-12
|
|
88 0.7891733604E-15
|
|
89 0.3156944385E-15
|
|
90 -0.2914639426E-01
|
|
91 -0.4663052667E-11
|
|
92 -0.1604525847E-10
|
|
93 0.3593731049E-15
|
|
94 -0.5965245885E-02
|
|
95 -0.7815688736E-11
|
|
96 0.2151809252E+00
|
|
97 -0.3469465187E-01
|
|
98 0.4563876889E-15
|
|
99 -0.1659184240E-02
|
|
100 0.3541686554E-02
|
|
101 -0.2151809252E+00
|
|
102 0.3469465186E-01
|
|
103 0.6182260291E-16
|
|
104 -0.1659184250E-02
|
|
105 -0.3541686553E-02
|
|
106 -0.2212891348E+00
|
|
107 0.4157829640E-01
|
|
108 0.1759741930E-15
|
|
109 0.4432165671E-03
|
|
110 0.6182896320E-02
|
|
111 0.2212891348E+00
|
|
112 -0.4157829639E-01
|
|
113 -0.1629670674E-15
|
|
114 0.4432165810E-03
|
|
115 -0.6182896320E-02
|
|
Sym= 1
|
|
Ene= -0.544128734397984
|
|
Spin= Alpha
|
|
Occup= 1.97086459930460
|
|
1 -0.1393151828E-02
|
|
2 -0.1254037622E+00
|
|
3 0.1138140354E+00
|
|
4 0.1481382166E-15
|
|
5 -0.1124874596E-12
|
|
6 -0.2103233849E+00
|
|
7 0.2272376706E-16
|
|
8 -0.2503091444E-11
|
|
9 0.4574216789E-01
|
|
10 -0.4395132819E-03
|
|
11 -0.2222371098E-01
|
|
12 0.2266322863E-01
|
|
13 -0.7830012009E-15
|
|
14 -0.8940258312E-15
|
|
15 0.1483694683E-12
|
|
16 -0.5182794657E-03
|
|
17 0.1051967834E+00
|
|
18 0.2512649869E-02
|
|
19 -0.3859014314E-15
|
|
20 0.4301975556E-01
|
|
21 0.3846938295E+00
|
|
22 -0.2253307274E-15
|
|
23 0.4020482476E-01
|
|
24 -0.4344281892E-01
|
|
25 0.6235734501E-03
|
|
26 -0.1831116221E-01
|
|
27 0.1768756692E-01
|
|
28 -0.2328132834E-15
|
|
29 -0.5753438032E-15
|
|
30 0.2786850433E-02
|
|
31 -0.5182794649E-03
|
|
32 0.1051967834E+00
|
|
33 0.2512649859E-02
|
|
34 -0.3417640839E-15
|
|
35 -0.4301975556E-01
|
|
36 0.3846938295E+00
|
|
37 -0.5405593462E-16
|
|
38 -0.4020482476E-01
|
|
39 -0.4344281892E-01
|
|
40 0.6235734501E-03
|
|
41 -0.1831116221E-01
|
|
42 0.1768756692E-01
|
|
43 -0.5940799726E-15
|
|
44 0.1992382371E-15
|
|
45 -0.2786850432E-02
|
|
46 -0.2404609501E-02
|
|
47 -0.6418040936E-02
|
|
48 0.1868742373E-01
|
|
49 0.1525341759E-15
|
|
50 0.1125322944E+00
|
|
51 -0.3873084642E+00
|
|
52 -0.5261508900E-15
|
|
53 -0.1075974067E+00
|
|
54 0.1370357339E+00
|
|
55 0.1452307397E-02
|
|
56 -0.3014189994E-01
|
|
57 0.2868957364E-01
|
|
58 0.1514500515E-16
|
|
59 -0.7483253620E-16
|
|
60 -0.1027660427E-01
|
|
61 -0.2404609501E-02
|
|
62 -0.6418040937E-02
|
|
63 0.1868742372E-01
|
|
64 -0.2200569166E-15
|
|
65 -0.1125322944E+00
|
|
66 -0.3873084642E+00
|
|
67 0.3197066076E-15
|
|
68 0.1075974067E+00
|
|
69 0.1370357339E+00
|
|
70 0.1452307397E-02
|
|
71 -0.3014189994E-01
|
|
72 0.2868957364E-01
|
|
73 0.1205886169E-15
|
|
74 0.4753338112E-15
|
|
75 0.1027660427E-01
|
|
76 0.4499589774E-02
|
|
77 0.5210718670E-01
|
|
78 0.1709453967E-01
|
|
79 -0.4674072654E-15
|
|
80 0.4398146402E-12
|
|
81 0.5541416033E+00
|
|
82 0.1280275853E-15
|
|
83 -0.4141688891E-11
|
|
84 0.6187393182E-01
|
|
85 0.1458395505E-01
|
|
86 -0.8514898351E-02
|
|
87 -0.6068982366E-02
|
|
88 0.1773873429E-15
|
|
89 -0.1916029151E-15
|
|
90 0.2988491916E-12
|
|
91 0.2085727393E+00
|
|
92 -0.1988592703E-01
|
|
93 -0.5792500087E-15
|
|
94 0.5333711612E-12
|
|
95 0.1981799743E-02
|
|
96 -0.1312548410E+00
|
|
97 -0.3453903925E-03
|
|
98 -0.1348274521E-15
|
|
99 0.3419694185E-02
|
|
100 0.5136762516E-02
|
|
101 -0.1312548410E+00
|
|
102 -0.3453903929E-03
|
|
103 -0.1151484559E-15
|
|
104 -0.3419694186E-02
|
|
105 0.5136762515E-02
|
|
106 -0.1857441851E+00
|
|
107 0.4509914415E-01
|
|
108 0.1752211147E-15
|
|
109 0.6888697874E-02
|
|
110 -0.5744003037E-02
|
|
111 -0.1857441851E+00
|
|
112 0.4509914415E-01
|
|
113 0.6727128824E-16
|
|
114 -0.6888697873E-02
|
|
115 -0.5744003037E-02
|
|
Sym= 1
|
|
Ene= -0.601890257980650
|
|
Spin= Alpha
|
|
Occup= 1.95889331862179
|
|
1 -0.1586195979E-15
|
|
2 -0.1531672791E-14
|
|
3 0.8093606524E-15
|
|
4 0.3187016221E+00
|
|
5 -0.8085195815E-15
|
|
6 0.9807680807E-15
|
|
7 -0.2683702954E-01
|
|
8 -0.4848989451E-14
|
|
9 -0.2357574740E-14
|
|
10 -0.6041276471E-16
|
|
11 0.4566957830E-15
|
|
12 -0.3962828149E-15
|
|
13 0.1971821236E-13
|
|
14 0.1539306755E-01
|
|
15 0.2183773471E-15
|
|
16 -0.1302095028E-14
|
|
17 -0.6548487112E-14
|
|
18 0.1179261898E-13
|
|
19 0.3144489106E+00
|
|
20 -0.7316029663E-15
|
|
21 -0.1405133807E-14
|
|
22 -0.2692359951E-01
|
|
23 -0.3187799888E-14
|
|
24 0.6067640685E-15
|
|
25 -0.3207136791E-15
|
|
26 -0.4248030889E-15
|
|
27 0.7455173740E-15
|
|
28 -0.1294024886E-01
|
|
29 0.7158923828E-02
|
|
30 0.2182343378E-15
|
|
31 -0.2301023402E-14
|
|
32 -0.6120822018E-14
|
|
33 0.8844176904E-14
|
|
34 0.3144489106E+00
|
|
35 0.2526918854E-14
|
|
36 0.1493908983E-14
|
|
37 -0.2692359951E-01
|
|
38 -0.4267435579E-14
|
|
39 0.5825310537E-14
|
|
40 -0.2378237263E-15
|
|
41 0.3934077933E-16
|
|
42 0.1984838532E-15
|
|
43 0.1294024886E-01
|
|
44 0.7158923828E-02
|
|
45 0.1104664674E-14
|
|
46 0.6013740879E-16
|
|
47 -0.7649649745E-15
|
|
48 -0.6713151294E-14
|
|
49 0.3300769573E+00
|
|
50 -0.7913407959E-15
|
|
51 -0.3306072761E-14
|
|
52 -0.3268713623E-01
|
|
53 0.2160936576E-14
|
|
54 0.1093687637E-14
|
|
55 0.3194848464E-15
|
|
56 -0.9224006725E-15
|
|
57 0.6029148450E-15
|
|
58 -0.1781458644E-01
|
|
59 -0.5900988363E-02
|
|
60 -0.5862687100E-15
|
|
61 0.9351371857E-15
|
|
62 -0.1034106102E-14
|
|
63 -0.7277695202E-14
|
|
64 0.3300769573E+00
|
|
65 -0.8876700112E-15
|
|
66 -0.1274763662E-14
|
|
67 -0.3268713623E-01
|
|
68 0.9061915462E-15
|
|
69 0.4953217515E-14
|
|
70 0.2448053346E-15
|
|
71 -0.5630381492E-15
|
|
72 0.3182331262E-15
|
|
73 0.1781458644E-01
|
|
74 -0.5900988363E-02
|
|
75 0.2952281315E-15
|
|
76 -0.1057477804E-14
|
|
77 -0.2311035932E-14
|
|
78 0.6499649305E-14
|
|
79 0.3712200540E+00
|
|
80 -0.9035090233E-15
|
|
81 -0.4624161523E-15
|
|
82 -0.1765506990E-01
|
|
83 0.3088242500E-14
|
|
84 -0.1748331796E-14
|
|
85 -0.6764370720E-15
|
|
86 0.5184244829E-15
|
|
87 0.1580124503E-15
|
|
88 -0.7100098818E-14
|
|
89 -0.2006410870E-01
|
|
90 -0.6304313843E-16
|
|
91 0.3578967615E-15
|
|
92 -0.1004476524E-14
|
|
93 0.7164522022E-02
|
|
94 0.3234845394E-15
|
|
95 0.5624409520E-15
|
|
96 -0.1360632335E-14
|
|
97 0.2732660345E-14
|
|
98 0.6913280073E-02
|
|
99 -0.3275459579E-15
|
|
100 0.5023731809E-15
|
|
101 -0.1696957746E-14
|
|
102 0.1275556357E-14
|
|
103 0.6913280073E-02
|
|
104 0.6011618977E-15
|
|
105 -0.1356289386E-15
|
|
106 0.1763293282E-14
|
|
107 0.4756590623E-15
|
|
108 0.7074911772E-02
|
|
109 -0.5950136548E-15
|
|
110 0.1812523497E-15
|
|
111 0.5581233400E-15
|
|
112 0.3309693265E-15
|
|
113 0.7074911772E-02
|
|
114 0.6071483418E-15
|
|
115 -0.3924889542E-15
|
|
Sym= 1
|
|
Ene= -0.443548288115080
|
|
Spin= Alpha
|
|
Occup= 1.91937112680360
|
|
1 -0.2965881412E-17
|
|
2 0.1515621586E-14
|
|
3 -0.8496123295E-14
|
|
4 -0.4793212473E+00
|
|
5 -0.2563173297E-15
|
|
6 -0.1508645052E-14
|
|
7 -0.1544674934E-02
|
|
8 -0.2284774369E-14
|
|
9 0.5581884863E-15
|
|
10 -0.7906100200E-15
|
|
11 0.7339096746E-15
|
|
12 0.5670109393E-16
|
|
13 0.3593580864E-13
|
|
14 -0.1255318451E-01
|
|
15 0.3588255135E-15
|
|
16 0.2352559156E-15
|
|
17 -0.1602034926E-14
|
|
18 0.3798681395E-14
|
|
19 -0.2687294074E+00
|
|
20 0.3940340190E-15
|
|
21 0.1306873526E-14
|
|
22 -0.1147514131E-01
|
|
23 -0.5883638843E-14
|
|
24 -0.4432321824E-14
|
|
25 0.5713131041E-15
|
|
26 -0.2857898026E-15
|
|
27 -0.2855241110E-15
|
|
28 0.1709461119E-01
|
|
29 0.1535340831E-01
|
|
30 0.1217806325E-14
|
|
31 0.1550951355E-15
|
|
32 0.2782131627E-14
|
|
33 -0.2576134600E-14
|
|
34 -0.2687294074E+00
|
|
35 0.1298622747E-14
|
|
36 -0.1246571424E-14
|
|
37 -0.1147514131E-01
|
|
38 0.1947004081E-14
|
|
39 0.4169869654E-14
|
|
40 0.1129816985E-14
|
|
41 -0.4848695342E-15
|
|
42 -0.6449480995E-15
|
|
43 -0.1709461119E-01
|
|
44 0.1535340831E-01
|
|
45 -0.1037119394E-16
|
|
46 -0.4563575369E-16
|
|
47 -0.2178935756E-14
|
|
48 0.2327927383E-14
|
|
49 0.2102067326E+00
|
|
50 -0.2168911540E-14
|
|
51 -0.5274404270E-15
|
|
52 0.1378508413E-01
|
|
53 0.4004543680E-14
|
|
54 -0.2675989230E-15
|
|
55 0.2239465867E-15
|
|
56 0.3146386915E-15
|
|
57 -0.5385855169E-15
|
|
58 -0.2285604493E-01
|
|
59 0.2193002337E-01
|
|
60 0.3161129187E-15
|
|
61 0.3093508572E-15
|
|
62 0.2148610239E-14
|
|
63 -0.1693722548E-14
|
|
64 0.2102067326E+00
|
|
65 0.9187759105E-15
|
|
66 -0.9508440120E-15
|
|
67 0.1378508413E-01
|
|
68 -0.5216131370E-16
|
|
69 0.2546624140E-14
|
|
70 -0.1295220751E-15
|
|
71 0.1518004607E-16
|
|
72 0.1143425598E-15
|
|
73 0.2285604493E-01
|
|
74 0.2193002337E-01
|
|
75 0.9267264685E-15
|
|
76 0.8427592190E-15
|
|
77 0.3225313434E-14
|
|
78 -0.4179137607E-14
|
|
79 0.5258515225E+00
|
|
80 -0.4615355140E-15
|
|
81 -0.5423326117E-16
|
|
82 0.1616075412E-01
|
|
83 0.2941745868E-14
|
|
84 0.8254096408E-15
|
|
85 0.5325507858E-16
|
|
86 0.3836416691E-17
|
|
87 -0.5709086502E-16
|
|
88 -0.4232368105E-13
|
|
89 -0.2032827170E-01
|
|
90 -0.3605283521E-15
|
|
91 0.2313280096E-14
|
|
92 -0.7403903110E-15
|
|
93 -0.1157608301E-01
|
|
94 0.2792599481E-15
|
|
95 -0.6222596845E-16
|
|
96 0.2191184986E-14
|
|
97 -0.5232449012E-15
|
|
98 -0.6496342231E-02
|
|
99 0.4259835356E-16
|
|
100 0.8701740907E-15
|
|
101 0.2438213894E-14
|
|
102 0.1133492298E-14
|
|
103 -0.6496342231E-02
|
|
104 0.3844105528E-15
|
|
105 -0.4461285185E-16
|
|
106 0.1544611014E-15
|
|
107 -0.6897708977E-15
|
|
108 0.4319056507E-02
|
|
109 -0.5102494290E-15
|
|
110 -0.1035954727E-14
|
|
111 -0.3054057599E-15
|
|
112 0.4630602025E-15
|
|
113 0.4319056507E-02
|
|
114 -0.2184926113E-15
|
|
115 -0.4980060024E-16
|
|
Sym= 1
|
|
Ene= -0.405945188466150
|
|
Spin= Alpha
|
|
Occup= 1.91821180605728
|
|
1 0.4065675057E-15
|
|
2 -0.1833672155E-14
|
|
3 0.7453421215E-14
|
|
4 0.1119661131E-13
|
|
5 -0.4057348657E-15
|
|
6 0.1580775731E-14
|
|
7 -0.5445989089E-14
|
|
8 -0.8961502912E-14
|
|
9 -0.4900703384E-15
|
|
10 -0.4749797688E-15
|
|
11 0.7446111879E-16
|
|
12 0.4005181307E-15
|
|
13 0.2984498359E-01
|
|
14 -0.2073298233E-14
|
|
15 -0.8198855324E-15
|
|
16 -0.2787968197E-15
|
|
17 -0.1339448364E-14
|
|
18 0.3243946724E-14
|
|
19 0.4369797846E+00
|
|
20 -0.4030829698E-14
|
|
21 0.1986476200E-14
|
|
22 0.1919843297E-01
|
|
23 0.3924137692E-15
|
|
24 -0.5156496404E-14
|
|
25 -0.4768166214E-15
|
|
26 -0.1153898660E-14
|
|
27 0.1630716332E-14
|
|
28 -0.1982251870E-02
|
|
29 0.1760905035E-01
|
|
30 -0.2103312516E-15
|
|
31 -0.7200041203E-16
|
|
32 -0.1292938425E-14
|
|
33 -0.6417191430E-14
|
|
34 -0.4369797846E+00
|
|
35 -0.5130585886E-15
|
|
36 0.6881482536E-15
|
|
37 -0.1919843297E-01
|
|
38 -0.2739297108E-14
|
|
39 0.8263072144E-14
|
|
40 0.7406318134E-15
|
|
41 -0.1805561000E-14
|
|
42 0.1064928979E-14
|
|
43 -0.1982251870E-02
|
|
44 -0.1760905035E-01
|
|
45 -0.3028837176E-15
|
|
46 -0.5327168262E-15
|
|
47 -0.1338132299E-14
|
|
48 0.9021346096E-15
|
|
49 0.4327695323E+00
|
|
50 -0.1803215573E-14
|
|
51 -0.4203990031E-15
|
|
52 0.6373271554E-02
|
|
53 0.4789071277E-14
|
|
54 -0.6713724109E-15
|
|
55 0.1489200453E-15
|
|
56 0.6947841660E-15
|
|
57 -0.8437048867E-15
|
|
58 -0.1801525032E-02
|
|
59 -0.1692085421E-01
|
|
60 -0.3396742061E-15
|
|
61 -0.1246728088E-14
|
|
62 -0.3675103308E-14
|
|
63 -0.3027144585E-14
|
|
64 -0.4327695323E+00
|
|
65 -0.2210631921E-14
|
|
66 -0.2811273421E-15
|
|
67 -0.6373271554E-02
|
|
68 0.6677660948E-14
|
|
69 0.2815562966E-14
|
|
70 0.4832261094E-16
|
|
71 -0.7021322059E-15
|
|
72 0.6538093064E-15
|
|
73 -0.1801525032E-02
|
|
74 0.1692085421E-01
|
|
75 -0.9630685533E-15
|
|
76 -0.7946823425E-15
|
|
77 0.7769508824E-15
|
|
78 -0.1515589140E-15
|
|
79 -0.7863865571E-14
|
|
80 -0.6083070388E-15
|
|
81 0.5089774602E-15
|
|
82 -0.1020130115E-13
|
|
83 0.6432064071E-15
|
|
84 -0.1276912445E-14
|
|
85 -0.8954582504E-15
|
|
86 0.7719779636E-15
|
|
87 0.1234800024E-15
|
|
88 0.2109708182E-01
|
|
89 0.1605300047E-14
|
|
90 0.1261018497E-14
|
|
91 -0.6087433484E-15
|
|
92 -0.1494518644E-15
|
|
93 0.1084821468E-14
|
|
94 0.2028930681E-15
|
|
95 0.1205200464E-15
|
|
96 0.1531164881E-14
|
|
97 -0.3979386430E-15
|
|
98 0.1068881988E-01
|
|
99 -0.4131149218E-15
|
|
100 0.9578171502E-15
|
|
101 0.4541048495E-14
|
|
102 -0.6755550663E-15
|
|
103 -0.1068881988E-01
|
|
104 -0.4014854527E-16
|
|
105 0.8570026440E-15
|
|
106 -0.1753157994E-15
|
|
107 0.6685775077E-15
|
|
108 0.9945545508E-02
|
|
109 -0.2177962236E-15
|
|
110 0.1070332897E-16
|
|
111 0.5356344345E-15
|
|
112 0.2450125044E-14
|
|
113 -0.9945545508E-02
|
|
114 -0.8815969426E-15
|
|
115 -0.1563235485E-15
|
|
Sym= 1
|
|
Ene= 7.956020484195554E-002
|
|
Spin= Alpha
|
|
Occup= 7.499197165533150E-002
|
|
1 0.1595531247E-15
|
|
2 -0.1098616881E-15
|
|
3 -0.3963818260E-14
|
|
4 0.6430335946E+00
|
|
5 0.3830094854E-15
|
|
6 -0.6325567064E-15
|
|
7 0.2377175853E-01
|
|
8 0.1723542081E-14
|
|
9 -0.3465009277E-14
|
|
10 0.2744376449E-15
|
|
11 -0.1177399886E-14
|
|
12 0.9029622030E-15
|
|
13 0.2096983017E-15
|
|
14 -0.3474012467E-02
|
|
15 0.2963342106E-16
|
|
16 -0.5768538597E-16
|
|
17 0.1422924908E-14
|
|
18 0.1316025647E-14
|
|
19 -0.2849324259E+00
|
|
20 -0.1250660899E-16
|
|
21 -0.5914101639E-15
|
|
22 0.3724655539E-03
|
|
23 -0.2172386118E-14
|
|
24 0.3362267001E-14
|
|
25 -0.3557948672E-16
|
|
26 -0.1833085237E-15
|
|
27 0.2188883612E-15
|
|
28 -0.2524064617E-01
|
|
29 -0.4324598167E-01
|
|
30 0.7951436810E-15
|
|
31 0.5244835081E-15
|
|
32 -0.7257536248E-16
|
|
33 0.3276419833E-14
|
|
34 -0.2849324259E+00
|
|
35 0.3427099493E-15
|
|
36 -0.1438635430E-14
|
|
37 0.3724655539E-03
|
|
38 0.3024531031E-14
|
|
39 0.4810850613E-15
|
|
40 -0.5027393621E-15
|
|
41 0.4731554711E-15
|
|
42 0.2958403903E-16
|
|
43 0.2524064617E-01
|
|
44 -0.4324598167E-01
|
|
45 -0.6913286470E-15
|
|
46 0.4812245111E-15
|
|
47 0.1029819353E-14
|
|
48 -0.4577633767E-14
|
|
49 -0.3776791288E+00
|
|
50 -0.1560268126E-14
|
|
51 0.4359881047E-15
|
|
52 0.9034174341E-02
|
|
53 0.1810485774E-14
|
|
54 0.4908317548E-15
|
|
55 -0.1646555550E-16
|
|
56 0.2918652491E-15
|
|
57 -0.2753996203E-15
|
|
58 -0.2399688744E-01
|
|
59 0.3653895253E-01
|
|
60 0.7730071201E-15
|
|
61 -0.5322698389E-15
|
|
62 0.2949210489E-14
|
|
63 -0.4812222765E-14
|
|
64 -0.3776791288E+00
|
|
65 0.6492719716E-15
|
|
66 -0.5842471403E-15
|
|
67 0.9034174341E-02
|
|
68 -0.2529954512E-14
|
|
69 -0.9300086460E-15
|
|
70 0.2352391531E-15
|
|
71 0.2734500515E-15
|
|
72 -0.5086896898E-15
|
|
73 0.2399688744E-01
|
|
74 0.3653895253E-01
|
|
75 -0.9394934073E-15
|
|
76 -0.3042387904E-15
|
|
77 -0.8037776431E-15
|
|
78 0.4144646966E-14
|
|
79 0.6930271860E+00
|
|
80 -0.1304087837E-16
|
|
81 -0.1787493876E-15
|
|
82 -0.5792887947E-01
|
|
83 -0.7028321529E-15
|
|
84 0.2464000700E-15
|
|
85 0.2847778799E-15
|
|
86 0.4049837309E-15
|
|
87 -0.6897616236E-15
|
|
88 0.4735055215E-14
|
|
89 -0.4597727988E-03
|
|
90 0.1456294808E-15
|
|
91 -0.2035459854E-14
|
|
92 -0.8571137999E-16
|
|
93 0.1489007290E-01
|
|
94 -0.3917873003E-15
|
|
95 -0.4985247126E-15
|
|
96 -0.2182959061E-15
|
|
97 0.1975533992E-14
|
|
98 -0.6303001869E-02
|
|
99 -0.2064796379E-15
|
|
100 -0.6465529774E-16
|
|
101 -0.9126012971E-15
|
|
102 0.2210582783E-14
|
|
103 -0.6303001869E-02
|
|
104 0.3679516423E-15
|
|
105 0.1033284822E-15
|
|
106 0.7454531226E-15
|
|
107 -0.1873276036E-15
|
|
108 -0.9489316421E-02
|
|
109 0.1796243313E-15
|
|
110 -0.1816548677E-15
|
|
111 -0.6032597333E-15
|
|
112 0.9562994620E-15
|
|
113 -0.9489316421E-02
|
|
114 0.4337798867E-15
|
|
115 0.1133858120E-15
|
|
Sym= 1
|
|
Ene= 9.438418812172264E-002
|
|
Spin= Alpha
|
|
Occup= 6.775402752558560E-002
|
|
1 0.4891926498E-15
|
|
2 0.4333255074E-15
|
|
3 0.2621096585E-14
|
|
4 -0.1628567072E-13
|
|
5 -0.1553086691E-15
|
|
6 0.3391950067E-15
|
|
7 -0.4529108918E-14
|
|
8 0.1762422786E-14
|
|
9 0.2306808353E-14
|
|
10 -0.3836482792E-15
|
|
11 0.1240436999E-14
|
|
12 -0.8567887912E-15
|
|
13 -0.5507799688E-01
|
|
14 -0.2791074758E-14
|
|
15 -0.2770859370E-16
|
|
16 -0.9889449792E-15
|
|
17 -0.1178382698E-14
|
|
18 0.1420163542E-14
|
|
19 -0.5796399214E+00
|
|
20 -0.1334891811E-15
|
|
21 0.8895933828E-15
|
|
22 0.3732472884E-02
|
|
23 0.3986264367E-14
|
|
24 0.7200821907E-15
|
|
25 -0.1222527548E-16
|
|
26 0.2490009784E-15
|
|
27 -0.2367756889E-15
|
|
28 0.8695822059E-02
|
|
29 0.2899896706E-01
|
|
30 -0.1218910540E-14
|
|
31 -0.1807509112E-15
|
|
32 -0.3219103443E-14
|
|
33 0.2555904772E-14
|
|
34 0.5796399214E+00
|
|
35 -0.7405103552E-15
|
|
36 0.2041272589E-15
|
|
37 -0.3732472884E-02
|
|
38 -0.1202614942E-15
|
|
39 -0.6427390622E-15
|
|
40 0.6507777360E-15
|
|
41 -0.3129464403E-15
|
|
42 -0.3378317080E-15
|
|
43 0.8695822059E-02
|
|
44 -0.2899896706E-01
|
|
45 0.6083176867E-15
|
|
46 0.1948363309E-15
|
|
47 0.9673928887E-15
|
|
48 -0.1812928756E-14
|
|
49 0.6069373252E+00
|
|
50 0.7079258427E-15
|
|
51 0.1149451087E-14
|
|
52 -0.6874436676E-02
|
|
53 -0.1305176655E-14
|
|
54 0.2122523317E-14
|
|
55 0.5600638736E-17
|
|
56 -0.5242546802E-15
|
|
57 0.5186541384E-15
|
|
58 -0.1369169868E-01
|
|
59 0.2813451308E-01
|
|
60 -0.1919837103E-15
|
|
61 -0.6506480694E-15
|
|
62 -0.8520523665E-15
|
|
63 -0.9709819037E-15
|
|
64 -0.6069373252E+00
|
|
65 -0.2485729137E-14
|
|
66 0.5233245474E-15
|
|
67 0.6874436676E-02
|
|
68 0.2651441163E-14
|
|
69 -0.1109272661E-14
|
|
70 -0.3201281888E-15
|
|
71 -0.1479547228E-15
|
|
72 0.4680825164E-15
|
|
73 -0.1369169868E-01
|
|
74 -0.2813451308E-01
|
|
75 0.7810355754E-16
|
|
76 0.1334730254E-14
|
|
77 0.8052246113E-15
|
|
78 -0.1538153540E-14
|
|
79 -0.9361966992E-14
|
|
80 0.1995712226E-15
|
|
81 0.1016090895E-14
|
|
82 0.3588322228E-13
|
|
83 -0.2339718735E-14
|
|
84 -0.1954302123E-14
|
|
85 -0.5275486044E-15
|
|
86 -0.2272718628E-15
|
|
87 0.7548199248E-15
|
|
88 0.4743468711E-01
|
|
89 0.5842488799E-14
|
|
90 0.2870902791E-15
|
|
91 0.1240867557E-14
|
|
92 0.2995806467E-15
|
|
93 0.5141319604E-14
|
|
94 -0.2042922365E-15
|
|
95 0.4852818927E-15
|
|
96 -0.2200136650E-14
|
|
97 -0.4345006428E-15
|
|
98 -0.1278974979E-01
|
|
99 0.2786266694E-15
|
|
100 -0.1007558993E-15
|
|
101 0.1194168267E-18
|
|
102 -0.5590241523E-15
|
|
103 0.1278974979E-01
|
|
104 -0.5959254666E-15
|
|
105 0.4611550589E-15
|
|
106 -0.9164939156E-15
|
|
107 0.6749275661E-15
|
|
108 0.1296479114E-01
|
|
109 0.3282720937E-16
|
|
110 0.1006497037E-15
|
|
111 -0.1577477384E-14
|
|
112 0.2003515343E-14
|
|
113 -0.1296479114E-01
|
|
114 -0.6638065042E-16
|
|
115 0.1777295470E-15
|
|
Sym= 1
|
|
Ene= 0.343569525431361
|
|
Spin= Alpha
|
|
Occup= 2.931698453787590E-002
|
|
1 0.5472082159E-16
|
|
2 0.2590301771E-14
|
|
3 -0.8753567281E-14
|
|
4 0.6080891918E+00
|
|
5 -0.5538489226E-15
|
|
6 -0.3885630170E-16
|
|
7 -0.1356287884E-01
|
|
8 0.1876316754E-14
|
|
9 -0.3043939036E-14
|
|
10 0.3195936470E-15
|
|
11 0.8474491360E-15
|
|
12 -0.1167042195E-14
|
|
13 -0.4154834066E-14
|
|
14 -0.2033586571E-01
|
|
15 0.5402263449E-15
|
|
16 -0.1286990396E-14
|
|
17 -0.4928989858E-14
|
|
18 0.1260039367E-13
|
|
19 -0.6174848538E+00
|
|
20 0.1442559969E-14
|
|
21 -0.2049812666E-15
|
|
22 0.3624830163E-01
|
|
23 -0.4054789168E-14
|
|
24 0.3463564688E-14
|
|
25 -0.2331162567E-15
|
|
26 0.2973824500E-15
|
|
27 -0.6426674857E-16
|
|
28 -0.2567733698E-01
|
|
29 0.3373160589E-02
|
|
30 -0.6500038439E-15
|
|
31 -0.1153142101E-14
|
|
32 -0.1871217316E-14
|
|
33 0.1215830067E-13
|
|
34 -0.6174848538E+00
|
|
35 0.1701199320E-14
|
|
36 0.5380711769E-15
|
|
37 0.3624830163E-01
|
|
38 -0.1742313070E-14
|
|
39 0.2331864748E-15
|
|
40 -0.2125874785E-15
|
|
41 0.1247723512E-14
|
|
42 -0.1035136414E-14
|
|
43 0.2567733698E-01
|
|
44 0.3373160589E-02
|
|
45 0.1581079781E-14
|
|
46 -0.1034345117E-15
|
|
47 0.1469137647E-14
|
|
48 -0.7994854143E-14
|
|
49 0.5162562560E+00
|
|
50 -0.1711885369E-14
|
|
51 -0.1058461102E-14
|
|
52 -0.2316907022E-01
|
|
53 0.1584128784E-14
|
|
54 0.2339956223E-14
|
|
55 -0.5352422956E-15
|
|
56 0.8421152329E-15
|
|
57 -0.3068739175E-15
|
|
58 0.6082211407E-02
|
|
59 0.1556197879E-01
|
|
60 -0.3231459521E-15
|
|
61 0.2217515530E-14
|
|
62 0.6021006171E-15
|
|
63 -0.3359240479E-14
|
|
64 0.5162562560E+00
|
|
65 0.2393448141E-14
|
|
66 0.2161017479E-15
|
|
67 -0.2316907022E-01
|
|
68 -0.2925507874E-14
|
|
69 0.4069055879E-14
|
|
70 -0.1774262198E-15
|
|
71 0.4190371318E-15
|
|
72 -0.2416108600E-15
|
|
73 -0.6082211407E-02
|
|
74 0.1556197879E-01
|
|
75 0.1463236783E-15
|
|
76 -0.8283342269E-15
|
|
77 -0.1178970050E-14
|
|
78 0.1925952516E-14
|
|
79 -0.6046543087E+00
|
|
80 -0.6461526073E-15
|
|
81 -0.3851440046E-15
|
|
82 0.1459894262E+00
|
|
83 0.2291368376E-14
|
|
84 0.3060083475E-16
|
|
85 0.6548600518E-15
|
|
86 -0.3628324166E-15
|
|
87 -0.2920277214E-15
|
|
88 0.6728155783E-14
|
|
89 -0.2161044722E-01
|
|
90 -0.1110495428E-15
|
|
91 0.1152514914E-14
|
|
92 -0.1029105556E-14
|
|
93 0.1873645414E-01
|
|
94 0.3890229499E-16
|
|
95 0.3458457390E-15
|
|
96 -0.4348168227E-14
|
|
97 0.4054760072E-14
|
|
98 -0.1779071879E-01
|
|
99 0.4248882177E-15
|
|
100 -0.7341672250E-15
|
|
101 -0.4137636931E-14
|
|
102 0.1348380681E-14
|
|
103 -0.1779071879E-01
|
|
104 0.1995552445E-15
|
|
105 -0.3029847541E-15
|
|
106 0.4951904689E-15
|
|
107 -0.2288537017E-15
|
|
108 0.1703084114E-01
|
|
109 -0.4001996910E-15
|
|
110 -0.4896229949E-15
|
|
111 -0.7285031274E-15
|
|
112 -0.1205864384E-14
|
|
113 0.1703084114E-01
|
|
114 0.9489336938E-15
|
|
115 -0.1152756550E-15
|
|
Sym= 1
|
|
Ene= 0.548899719361485
|
|
Spin= Alpha
|
|
Occup= 1.853937078741310E-002
|
|
1 -0.6369580418E-12
|
|
2 -0.2717473887E-11
|
|
3 0.2127235321E-11
|
|
4 0.1606338875E-15
|
|
5 0.2646846480E+00
|
|
6 0.1307602757E-11
|
|
7 -0.6899926692E-15
|
|
8 -0.7491603894E-01
|
|
9 0.3629904002E-11
|
|
10 0.2740446008E-12
|
|
11 0.7131819389E-12
|
|
12 -0.9872277595E-12
|
|
13 -0.3534740931E-15
|
|
14 0.7114443245E-16
|
|
15 0.3610426154E-02
|
|
16 0.2476998083E-01
|
|
17 0.2259732616E+00
|
|
18 -0.2721383444E-01
|
|
19 0.1286867866E-14
|
|
20 0.1279675164E+00
|
|
21 0.3222287827E+00
|
|
22 -0.1308488893E-14
|
|
23 -0.5141746229E-01
|
|
24 -0.4592098475E-01
|
|
25 -0.3959820890E-02
|
|
26 0.2689609365E-02
|
|
27 0.1270300000E-02
|
|
28 0.1752060183E-15
|
|
29 -0.1352225861E-15
|
|
30 0.6028267163E-01
|
|
31 -0.2476998083E-01
|
|
32 -0.2259732616E+00
|
|
33 0.2721383445E-01
|
|
34 -0.9740459789E-15
|
|
35 0.1279675164E+00
|
|
36 -0.3222287827E+00
|
|
37 0.1579863457E-14
|
|
38 -0.5141746230E-01
|
|
39 0.4592098476E-01
|
|
40 0.3959820890E-02
|
|
41 -0.2689609365E-02
|
|
42 -0.1270299999E-02
|
|
43 0.3226841780E-15
|
|
44 -0.2539070531E-15
|
|
45 0.6028267163E-01
|
|
46 -0.7666185425E-01
|
|
47 -0.7009364280E+00
|
|
48 0.6166111367E-02
|
|
49 0.1009671332E-14
|
|
50 0.5082302685E+00
|
|
51 -0.9452667299E-01
|
|
52 -0.1372208355E-15
|
|
53 -0.4984002426E-01
|
|
54 0.8053247609E-01
|
|
55 -0.3001195235E-01
|
|
56 -0.1717351763E-01
|
|
57 0.4718548161E-01
|
|
58 -0.2119716978E-15
|
|
59 -0.5101836073E-15
|
|
60 -0.7255766006E-01
|
|
61 0.7666185426E-01
|
|
62 0.7009364280E+00
|
|
63 -0.6166111378E-02
|
|
64 -0.7473107290E-15
|
|
65 0.5082302685E+00
|
|
66 0.9452667299E-01
|
|
67 -0.5155569503E-15
|
|
68 -0.4984002426E-01
|
|
69 -0.8053247608E-01
|
|
70 0.3001195235E-01
|
|
71 0.1717351763E-01
|
|
72 -0.4718548161E-01
|
|
73 -0.7918336050E-15
|
|
74 -0.5765084211E-15
|
|
75 -0.7255766006E-01
|
|
76 0.6206743436E-12
|
|
77 0.2406842397E-11
|
|
78 -0.4818055389E-11
|
|
79 -0.5923678876E-15
|
|
80 0.1040899667E+01
|
|
81 0.4110702196E-13
|
|
82 0.8370949969E-15
|
|
83 -0.2449518370E+00
|
|
84 -0.1053765283E-11
|
|
85 0.3741350414E-13
|
|
86 0.3210565099E-13
|
|
87 -0.6951963280E-13
|
|
88 -0.6035377806E-15
|
|
89 0.5487050965E-15
|
|
90 0.8437982183E-01
|
|
91 0.2039970791E-11
|
|
92 0.4507835148E-11
|
|
93 0.5822491537E-15
|
|
94 0.9984623247E-02
|
|
95 0.2604284273E-11
|
|
96 -0.2001181610E+00
|
|
97 0.9636402154E-01
|
|
98 -0.5222771487E-15
|
|
99 0.1178095057E-01
|
|
100 0.7150310639E-02
|
|
101 0.2001181610E+00
|
|
102 -0.9636402154E-01
|
|
103 0.1175590292E-15
|
|
104 0.1178095057E-01
|
|
105 -0.7150310639E-02
|
|
106 -0.3131358946E-01
|
|
107 -0.6773505335E-02
|
|
108 -0.4851654438E-15
|
|
109 0.7952609816E-02
|
|
110 -0.1429832965E-01
|
|
111 0.3131358946E-01
|
|
112 0.6773505331E-02
|
|
113 0.5120723962E-15
|
|
114 0.7952609813E-02
|
|
115 0.1429832965E-01
|
|
Sym= 1
|
|
Ene= 0.566646789995931
|
|
Spin= Alpha
|
|
Occup= 1.745937971216380E-002
|
|
1 -0.5213604483E-01
|
|
2 -0.5041197319E+00
|
|
3 -0.7614552936E-01
|
|
4 0.4018490460E-16
|
|
5 -0.2210841480E-12
|
|
6 -0.2892511237E+00
|
|
7 -0.1008465664E-14
|
|
8 0.3517415414E-12
|
|
9 0.3305685541E-01
|
|
10 -0.2264718226E-01
|
|
11 0.2984848458E-01
|
|
12 -0.7201262675E-02
|
|
13 0.1346624318E-15
|
|
14 0.1690373431E-15
|
|
15 -0.3516653257E-12
|
|
16 -0.1101638155E-01
|
|
17 -0.6368474096E-01
|
|
18 0.4933156391E-01
|
|
19 -0.8988171895E-18
|
|
20 -0.2604493868E+00
|
|
21 -0.3233129949E+00
|
|
22 0.1546848368E-15
|
|
23 -0.2189539569E-01
|
|
24 0.1950612554E-01
|
|
25 -0.1967063941E-02
|
|
26 -0.1628197966E-01
|
|
27 0.1824925795E-01
|
|
28 0.1032841573E-15
|
|
29 0.6773416102E-15
|
|
30 -0.7748007714E-01
|
|
31 -0.1101638155E-01
|
|
32 -0.6368474096E-01
|
|
33 0.4933156391E-01
|
|
34 0.9302690229E-15
|
|
35 0.2604493868E+00
|
|
36 -0.3233129949E+00
|
|
37 0.1656712304E-15
|
|
38 0.2189539570E-01
|
|
39 0.1950612554E-01
|
|
40 -0.1967063941E-02
|
|
41 -0.1628197967E-01
|
|
42 0.1824925795E-01
|
|
43 -0.3503328543E-15
|
|
44 0.2619036309E-15
|
|
45 0.7748007714E-01
|
|
46 0.7392436048E-01
|
|
47 0.6596683290E+00
|
|
48 -0.1691287654E+00
|
|
49 -0.7838765515E-16
|
|
50 -0.5108594477E+00
|
|
51 0.9222277292E-01
|
|
52 -0.6681585731E-15
|
|
53 0.2201411887E+00
|
|
54 -0.1044461425E+00
|
|
55 0.1857007346E-01
|
|
56 -0.2682080779E-01
|
|
57 0.8250731832E-02
|
|
58 0.2101413586E-15
|
|
59 0.1629935836E-15
|
|
60 0.6340604150E-01
|
|
61 0.7392436048E-01
|
|
62 0.6596683290E+00
|
|
63 -0.1691287654E+00
|
|
64 -0.2339348016E-15
|
|
65 0.5108594477E+00
|
|
66 0.9222277292E-01
|
|
67 0.3698821209E-15
|
|
68 -0.2201411887E+00
|
|
69 -0.1044461425E+00
|
|
70 0.1857007346E-01
|
|
71 -0.2682080779E-01
|
|
72 0.8250731832E-02
|
|
73 0.5777567514E-15
|
|
74 0.5480194607E-16
|
|
75 -0.6340604150E-01
|
|
76 -0.8835693979E-01
|
|
77 -0.7897209886E+00
|
|
78 0.2547989371E+00
|
|
79 -0.2630416128E-15
|
|
80 -0.1403555262E-12
|
|
81 0.9255891979E+00
|
|
82 0.5960547634E-15
|
|
83 0.9626297316E-12
|
|
84 -0.4816439953E+00
|
|
85 -0.2583127911E-01
|
|
86 0.3419679704E-01
|
|
87 -0.8365344159E-02
|
|
88 0.7054194896E-15
|
|
89 -0.5301126415E-15
|
|
90 -0.1256753710E-12
|
|
91 0.7733549146E-01
|
|
92 -0.8012563545E-01
|
|
93 0.2998034516E-15
|
|
94 -0.2084635525E-12
|
|
95 0.7253539106E-02
|
|
96 0.1517181794E+00
|
|
97 -0.3507847115E-01
|
|
98 0.1311270382E-15
|
|
99 -0.2571176229E-02
|
|
100 -0.1455181702E-01
|
|
101 0.1517181794E+00
|
|
102 -0.3507847115E-01
|
|
103 -0.7486072241E-15
|
|
104 0.2571176230E-02
|
|
105 -0.1455181702E-01
|
|
106 -0.4710154833E-01
|
|
107 0.3500239776E-01
|
|
108 0.3996420604E-15
|
|
109 -0.1760839523E-03
|
|
110 0.1640494638E-01
|
|
111 -0.4710154833E-01
|
|
112 0.3500239776E-01
|
|
113 -0.4310023304E-15
|
|
114 0.1760839512E-03
|
|
115 0.1640494638E-01
|
|
Sym= 1
|
|
Ene= 0.576779040324350
|
|
Spin= Alpha
|
|
Occup= 1.564834094518320E-002
|
|
1 0.1398712522E-01
|
|
2 0.1539091070E+00
|
|
3 0.5352206152E-01
|
|
4 0.1185532954E-14
|
|
5 0.3898490006E-12
|
|
6 0.3111691670E+00
|
|
7 -0.1785974007E-14
|
|
8 -0.2155784403E-11
|
|
9 -0.9637482012E-01
|
|
10 0.2270708562E-01
|
|
11 -0.1053387539E+00
|
|
12 0.8263182356E-01
|
|
13 -0.1024483604E-15
|
|
14 0.3381914167E-15
|
|
15 -0.2779879910E-12
|
|
16 0.9576718911E-02
|
|
17 0.1143449738E+00
|
|
18 0.1276451600E+00
|
|
19 -0.5084448179E-15
|
|
20 0.1886795729E+00
|
|
21 0.6141448670E+00
|
|
22 0.2038582445E-14
|
|
23 -0.7538474274E-01
|
|
24 -0.1004073361E+00
|
|
25 0.1528193244E-01
|
|
26 0.5960445414E-01
|
|
27 -0.7488678744E-01
|
|
28 -0.4461005447E-15
|
|
29 -0.4317111012E-15
|
|
30 -0.2971175758E-01
|
|
31 0.9576718910E-02
|
|
32 0.1143449738E+00
|
|
33 0.1276451600E+00
|
|
34 -0.3716325999E-15
|
|
35 -0.1886795729E+00
|
|
36 0.6141448670E+00
|
|
37 0.5472279614E-15
|
|
38 0.7538474275E-01
|
|
39 -0.1004073361E+00
|
|
40 0.1528193243E-01
|
|
41 0.5960445414E-01
|
|
42 -0.7488678744E-01
|
|
43 0.9075327808E-15
|
|
44 -0.2255676866E-16
|
|
45 0.2971175758E-01
|
|
46 0.4454551849E-02
|
|
47 -0.1050342608E-01
|
|
48 -0.1527100713E+00
|
|
49 -0.2812940151E-15
|
|
50 -0.2619670542E+00
|
|
51 0.7299426512E+00
|
|
52 -0.1554923809E-14
|
|
53 0.9554850707E-01
|
|
54 -0.1554105504E+00
|
|
55 -0.5459825913E-02
|
|
56 -0.5174700614E-01
|
|
57 0.5720690956E-01
|
|
58 0.2657961648E-16
|
|
59 0.7569880200E-15
|
|
60 -0.3238637763E-01
|
|
61 0.4454551850E-02
|
|
62 -0.1050342607E-01
|
|
63 -0.1527100714E+00
|
|
64 0.7043779611E-15
|
|
65 0.2619670542E+00
|
|
66 0.7299426512E+00
|
|
67 -0.6514094024E-15
|
|
68 -0.9554850708E-01
|
|
69 -0.1554105504E+00
|
|
70 -0.5459825911E-02
|
|
71 -0.5174700614E-01
|
|
72 0.5720690956E-01
|
|
73 -0.1010360790E-14
|
|
74 -0.6527843234E-15
|
|
75 0.3238637764E-01
|
|
76 -0.9801776390E-01
|
|
77 -0.7050777579E+00
|
|
78 0.2656066022E+00
|
|
79 -0.8071446682E-15
|
|
80 -0.1377777534E-12
|
|
81 -0.3563101616E-01
|
|
82 0.2586460159E-14
|
|
83 -0.1064913501E-11
|
|
84 0.1374861251E+00
|
|
85 -0.3399661549E-01
|
|
86 0.1076786745E+00
|
|
87 -0.7368216990E-01
|
|
88 -0.6907437944E-16
|
|
89 0.1491179496E-15
|
|
90 0.1080562218E-12
|
|
91 0.3152228125E+00
|
|
92 -0.1274808929E+00
|
|
93 -0.1730569275E-15
|
|
94 -0.1552031796E-12
|
|
95 0.3267280142E-02
|
|
96 0.1255466791E+00
|
|
97 -0.6042238915E-01
|
|
98 0.6979210215E-15
|
|
99 0.1132913221E-01
|
|
100 0.2260568249E-01
|
|
101 0.1255466791E+00
|
|
102 -0.6042238915E-01
|
|
103 -0.3141826194E-15
|
|
104 -0.1132913222E-01
|
|
105 0.2260568249E-01
|
|
106 -0.1682818499E+00
|
|
107 0.4361119987E-01
|
|
108 0.4914289619E-15
|
|
109 -0.2027856836E-01
|
|
110 0.2226259186E-01
|
|
111 -0.1682818499E+00
|
|
112 0.4361119986E-01
|
|
113 -0.5387174932E-15
|
|
114 0.2027856837E-01
|
|
115 0.2226259186E-01
|
|
Sym= 1
|
|
Ene= 0.533018079067351
|
|
Spin= Alpha
|
|
Occup= 1.530674541713370E-002
|
|
1 -0.1091360675E-12
|
|
2 -0.4514676210E-12
|
|
3 0.7519173788E-12
|
|
4 0.7148962035E-16
|
|
5 0.9174951936E+00
|
|
6 0.8298812512E-13
|
|
7 -0.2965931268E-15
|
|
8 -0.2321395394E+00
|
|
9 0.3718178434E-13
|
|
10 -0.1077086790E-12
|
|
11 0.2932498211E-12
|
|
12 -0.1855410356E-12
|
|
13 -0.9176439263E-16
|
|
14 -0.6240861991E-16
|
|
15 -0.9751198026E-01
|
|
16 -0.9167474198E-01
|
|
17 -0.8065390802E+00
|
|
18 0.6553957015E-01
|
|
19 0.3410328896E-15
|
|
20 0.4489157767E+00
|
|
21 -0.1805313272E+00
|
|
22 0.3838991004E-15
|
|
23 -0.6217279249E-01
|
|
24 0.2019537516E-01
|
|
25 -0.3809383375E-01
|
|
26 -0.3136375657E-01
|
|
27 0.6945761707E-01
|
|
28 0.3214126321E-15
|
|
29 0.3869869347E-15
|
|
30 0.6421428236E-01
|
|
31 0.9167474198E-01
|
|
32 0.8065390802E+00
|
|
33 -0.6553957015E-01
|
|
34 -0.3220964778E-15
|
|
35 0.4489157767E+00
|
|
36 0.1805313272E+00
|
|
37 0.1129417314E-14
|
|
38 -0.6217279249E-01
|
|
39 -0.2019537516E-01
|
|
40 0.3809383375E-01
|
|
41 0.3136375657E-01
|
|
42 -0.6945761707E-01
|
|
43 -0.6461790755E-15
|
|
44 0.3354920662E-16
|
|
45 0.6421428236E-01
|
|
46 0.7032620722E-01
|
|
47 0.5704489168E+00
|
|
48 -0.1057391925E+00
|
|
49 -0.3139985658E-15
|
|
50 0.5653809228E-01
|
|
51 -0.4401794914E+00
|
|
52 -0.5735580241E-15
|
|
53 -0.3148569663E-01
|
|
54 0.1130063964E+00
|
|
55 0.6779562746E-02
|
|
56 0.1992417507E-01
|
|
57 -0.2670391095E-01
|
|
58 -0.7994716074E-15
|
|
59 0.7943622005E-15
|
|
60 -0.4196499528E-01
|
|
61 -0.7032620722E-01
|
|
62 -0.5704489168E+00
|
|
63 0.1057391925E+00
|
|
64 -0.7668120052E-15
|
|
65 0.5653809228E-01
|
|
66 0.4401794914E+00
|
|
67 0.2558858494E-16
|
|
68 -0.3148569662E-01
|
|
69 -0.1130063964E+00
|
|
70 -0.6779562746E-02
|
|
71 -0.1992417507E-01
|
|
72 0.2670391095E-01
|
|
73 0.1521323418E-15
|
|
74 0.3002967957E-15
|
|
75 -0.4196499528E-01
|
|
76 0.1207490599E-12
|
|
77 0.4305800892E-12
|
|
78 -0.1236459831E-11
|
|
79 -0.1394771253E-15
|
|
80 0.2248351165E-01
|
|
81 -0.2847012711E-13
|
|
82 -0.2310975129E-15
|
|
83 -0.4245428661E-01
|
|
84 0.4242232055E-12
|
|
85 0.1029723268E-12
|
|
86 -0.1342348693E-12
|
|
87 0.3126256912E-13
|
|
88 -0.4042750172E-15
|
|
89 0.7241630685E-16
|
|
90 -0.2632345076E-01
|
|
91 0.1899389483E-12
|
|
92 -0.3032231016E-12
|
|
93 -0.3865140205E-16
|
|
94 0.3389201906E-01
|
|
95 0.1032766536E-12
|
|
96 -0.1563872811E-01
|
|
97 -0.3257596482E-01
|
|
98 -0.1898081517E-15
|
|
99 -0.6918321609E-02
|
|
100 0.6788326327E-02
|
|
101 0.1563872811E-01
|
|
102 0.3257596482E-01
|
|
103 -0.3877336240E-15
|
|
104 -0.6918321609E-02
|
|
105 -0.6788326327E-02
|
|
106 -0.2477423240E+00
|
|
107 0.1208150554E+00
|
|
108 0.5625606014E-15
|
|
109 0.1897943796E-01
|
|
110 -0.6363695327E-02
|
|
111 0.2477423240E+00
|
|
112 -0.1208150554E+00
|
|
113 -0.1456121198E-15
|
|
114 0.1897943796E-01
|
|
115 0.6363695327E-02
|
|
Sym= 1
|
|
Ene= 0.579730818455668
|
|
Spin= Alpha
|
|
Occup= 1.389321625820090E-002
|
|
1 -0.9358109450E-01
|
|
2 -0.7784969121E+00
|
|
3 0.3674005492E-01
|
|
4 0.9305046207E-15
|
|
5 -0.1740034398E-12
|
|
6 -0.5312881841E+00
|
|
7 -0.4300321642E-15
|
|
8 0.8915722162E-12
|
|
9 0.2099513090E-01
|
|
10 0.2699874775E-02
|
|
11 0.8334858771E-01
|
|
12 -0.8604862185E-01
|
|
13 -0.9708707403E-15
|
|
14 0.2116073576E-15
|
|
15 0.3107278509E-12
|
|
16 0.1312931505E+00
|
|
17 0.1048684454E+01
|
|
18 -0.8032664898E-01
|
|
19 -0.1740339176E-16
|
|
20 -0.1253315496E+00
|
|
21 -0.1867995807E+00
|
|
22 -0.2013527549E-15
|
|
23 -0.4816577968E-01
|
|
24 0.1817330462E+00
|
|
25 0.4262812117E-01
|
|
26 -0.7509841363E-01
|
|
27 0.3247031566E-01
|
|
28 -0.5711250619E-15
|
|
29 -0.9352556884E-15
|
|
30 0.4355505079E-01
|
|
31 0.1312931505E+00
|
|
32 0.1048684454E+01
|
|
33 -0.8032664899E-01
|
|
34 0.8654372111E-15
|
|
35 0.1253315496E+00
|
|
36 -0.1867995807E+00
|
|
37 -0.7923690902E-15
|
|
38 0.4816577968E-01
|
|
39 0.1817330462E+00
|
|
40 0.4262812117E-01
|
|
41 -0.7509841363E-01
|
|
42 0.3247031566E-01
|
|
43 -0.6023780669E-15
|
|
44 0.5073691044E-15
|
|
45 -0.4355505079E-01
|
|
46 0.4701512331E-03
|
|
47 -0.3236144738E-01
|
|
48 -0.1567696860E+00
|
|
49 0.2046324118E-15
|
|
50 0.8212257924E-01
|
|
51 0.3208769691E+00
|
|
52 0.7639594536E-15
|
|
53 -0.4149996235E-01
|
|
54 0.2543354067E-01
|
|
55 0.1921427555E-01
|
|
56 -0.5454807080E-01
|
|
57 0.3533378888E-01
|
|
58 0.8264203250E-15
|
|
59 -0.5306513182E-15
|
|
60 -0.4822655369E-01
|
|
61 0.4701512330E-03
|
|
62 -0.3236144738E-01
|
|
63 -0.1567696860E+00
|
|
64 0.8508424569E-16
|
|
65 -0.8212257924E-01
|
|
66 0.3208769691E+00
|
|
67 -0.5429819337E-15
|
|
68 0.4149996236E-01
|
|
69 0.2543354066E-01
|
|
70 0.1921427555E-01
|
|
71 -0.5454807081E-01
|
|
72 0.3533378888E-01
|
|
73 0.2038348904E-15
|
|
74 0.2087307262E-16
|
|
75 0.4822655369E-01
|
|
76 -0.4610150739E-01
|
|
77 -0.2698929267E+00
|
|
78 0.1654868310E+00
|
|
79 -0.1629298449E-14
|
|
80 0.9657849345E-13
|
|
81 -0.4368170208E+00
|
|
82 0.2000830397E-14
|
|
83 -0.2133941822E-11
|
|
84 0.3602990518E+00
|
|
85 -0.3787372014E-02
|
|
86 0.6232883782E-01
|
|
87 -0.5854147129E-01
|
|
88 0.2003391050E-15
|
|
89 -0.5803385760E-15
|
|
90 0.2382307799E-12
|
|
91 -0.7574958677E-01
|
|
92 -0.1159487285E-01
|
|
93 0.4014990993E-15
|
|
94 0.1221451435E-12
|
|
95 0.1466940480E-01
|
|
96 -0.6484935295E+00
|
|
97 0.2858492361E+00
|
|
98 0.1748999305E-15
|
|
99 0.5288701992E-02
|
|
100 -0.1330369733E-01
|
|
101 -0.6484935295E+00
|
|
102 0.2858492361E+00
|
|
103 -0.4995968303E-15
|
|
104 -0.5288701991E-02
|
|
105 -0.1330369733E-01
|
|
106 -0.2008377170E+00
|
|
107 0.5981008498E-01
|
|
108 -0.1321573132E-14
|
|
109 -0.1245302853E-01
|
|
110 0.3690709284E-02
|
|
111 -0.2008377170E+00
|
|
112 0.5981008498E-01
|
|
113 0.1224237449E-15
|
|
114 0.1245302853E-01
|
|
115 0.3690709284E-02
|
|
Sym= 1
|
|
Ene= 0.544850413121269
|
|
Spin= Alpha
|
|
Occup= 1.319251406124580E-002
|
|
1 -0.1501421498E+00
|
|
2 -0.1162609333E+01
|
|
3 0.1319481277E+00
|
|
4 -0.4661273112E-15
|
|
5 0.3938040157E-13
|
|
6 0.3342256359E-01
|
|
7 0.1529041822E-14
|
|
8 0.1880388223E-11
|
|
9 -0.1836149271E+00
|
|
10 -0.3678406013E-01
|
|
11 -0.5502174404E-01
|
|
12 0.9180564036E-01
|
|
13 -0.3900138452E-15
|
|
14 0.6771116382E-15
|
|
15 -0.1512447329E-12
|
|
16 0.5664002100E-01
|
|
17 0.4790263784E+00
|
|
18 0.6827356417E-01
|
|
19 -0.1055080294E-16
|
|
20 -0.4251393271E+00
|
|
21 0.1266928780E+00
|
|
22 -0.3789882683E-15
|
|
23 0.3723595051E-02
|
|
24 -0.1303811057E-01
|
|
25 -0.1394346807E-01
|
|
26 0.3362001152E-01
|
|
27 -0.1967663973E-01
|
|
28 0.1260630623E-15
|
|
29 0.2987503896E-15
|
|
30 -0.6587581404E-01
|
|
31 0.5664002099E-01
|
|
32 0.4790263784E+00
|
|
33 0.6827356419E-01
|
|
34 0.7050154977E-15
|
|
35 0.4251393271E+00
|
|
36 0.1266928780E+00
|
|
37 -0.1839874008E-14
|
|
38 -0.3723595048E-02
|
|
39 -0.1303811056E-01
|
|
40 -0.1394346807E-01
|
|
41 0.3362001152E-01
|
|
42 -0.1967663972E-01
|
|
43 -0.7607562259E-15
|
|
44 -0.1531960106E-15
|
|
45 0.6587581404E-01
|
|
46 -0.1180185386E+00
|
|
47 -0.8745717947E+00
|
|
48 0.2251709522E+00
|
|
49 0.2495962514E-15
|
|
50 -0.6134678130E-01
|
|
51 0.6355628053E-02
|
|
52 -0.1278249473E-14
|
|
53 0.1012204519E+00
|
|
54 0.1817992954E-01
|
|
55 -0.2321995904E-01
|
|
56 0.3752710607E-01
|
|
57 -0.1430719671E-01
|
|
58 -0.5429120491E-15
|
|
59 0.6640178603E-15
|
|
60 0.8196217595E-01
|
|
61 -0.1180185386E+00
|
|
62 -0.8745717947E+00
|
|
63 0.2251709522E+00
|
|
64 -0.7595736548E-15
|
|
65 0.6134678130E-01
|
|
66 0.6355628054E-02
|
|
67 0.2219613983E-14
|
|
68 -0.1012204519E+00
|
|
69 0.1817992955E-01
|
|
70 -0.2321995904E-01
|
|
71 0.3752710607E-01
|
|
72 -0.1430719671E-01
|
|
73 0.1779345589E-16
|
|
74 -0.8688169336E-15
|
|
75 -0.8196217595E-01
|
|
76 0.7283564333E-01
|
|
77 0.5225954145E+00
|
|
78 -0.1101065297E+00
|
|
79 -0.1407263785E-15
|
|
80 -0.4418240770E-12
|
|
81 -0.4955977562E-01
|
|
82 -0.1647101601E-15
|
|
83 0.5364220161E-11
|
|
84 -0.1235709530E+00
|
|
85 -0.6490704525E-02
|
|
86 -0.3894889005E-01
|
|
87 0.4543956512E-01
|
|
88 -0.2024861578E-15
|
|
89 -0.4380389833E-15
|
|
90 -0.4368208688E-12
|
|
91 0.7525847383E+00
|
|
92 -0.3530417680E+00
|
|
93 -0.2939289426E-16
|
|
94 -0.8011311781E-12
|
|
95 0.1330338272E-01
|
|
96 0.1302165857E+00
|
|
97 -0.6529992370E-02
|
|
98 -0.1626175208E-15
|
|
99 0.8160711338E-02
|
|
100 -0.8740243835E-02
|
|
101 0.1302165857E+00
|
|
102 -0.6529992366E-02
|
|
103 -0.3286964871E-15
|
|
104 -0.8160711338E-02
|
|
105 -0.8740243834E-02
|
|
106 0.5977887109E+00
|
|
107 -0.2571335738E+00
|
|
108 0.8146101849E-15
|
|
109 -0.7376298392E-02
|
|
110 -0.6253367570E-02
|
|
111 0.5977887109E+00
|
|
112 -0.2571335738E+00
|
|
113 -0.7823947051E-15
|
|
114 0.7376298392E-02
|
|
115 -0.6253367571E-02
|
|
Sym= 1
|
|
Ene= 0.596235121836176
|
|
Spin= Alpha
|
|
Occup= 1.152778462163700E-002
|
|
1 0.6408605559E-12
|
|
2 0.2704897685E-11
|
|
3 -0.2618466066E-11
|
|
4 -0.1600075050E-15
|
|
5 -0.1991339089E+00
|
|
6 -0.1483925463E-11
|
|
7 0.9509510441E-15
|
|
8 0.4579537422E-01
|
|
9 -0.3849168321E-11
|
|
10 -0.2756848945E-12
|
|
11 -0.9436949646E-12
|
|
12 0.1219381127E-11
|
|
13 -0.1257998323E-15
|
|
14 -0.3783817383E-15
|
|
15 -0.3833543892E-01
|
|
16 0.8033935900E-01
|
|
17 0.6125865024E+00
|
|
18 -0.9156819532E-01
|
|
19 0.2312168044E-16
|
|
20 0.5399134706E+00
|
|
21 -0.2387653449E+00
|
|
22 -0.5649210706E-15
|
|
23 -0.3481881917E+00
|
|
24 0.1506593137E+00
|
|
25 0.5292109283E-01
|
|
26 -0.3057272203E-01
|
|
27 -0.2234854247E-01
|
|
28 -0.1264325759E-15
|
|
29 -0.2474726154E-15
|
|
30 0.3557779974E-01
|
|
31 -0.8033935900E-01
|
|
32 -0.6125865023E+00
|
|
33 0.9156819531E-01
|
|
34 0.9081654839E-15
|
|
35 0.5399134706E+00
|
|
36 0.2387653449E+00
|
|
37 -0.2226618245E-14
|
|
38 -0.3481881917E+00
|
|
39 -0.1506593137E+00
|
|
40 -0.5292109283E-01
|
|
41 0.3057272204E-01
|
|
42 0.2234854247E-01
|
|
43 -0.9659001692E-15
|
|
44 -0.5665576067E-15
|
|
45 0.3557779974E-01
|
|
46 0.4196381965E-01
|
|
47 0.3304125969E+00
|
|
48 -0.7536315446E-01
|
|
49 0.1761173649E-15
|
|
50 0.2549885524E+00
|
|
51 0.5239453188E+00
|
|
52 0.1298582279E-15
|
|
53 -0.1964446782E+00
|
|
54 -0.2038736212E+00
|
|
55 0.3900761468E-01
|
|
56 -0.2307117766E-01
|
|
57 -0.1593653808E-01
|
|
58 0.1428707056E-15
|
|
59 -0.9930214379E-15
|
|
60 -0.2907210888E-01
|
|
61 -0.4196381965E-01
|
|
62 -0.3304125969E+00
|
|
63 0.7536315447E-01
|
|
64 -0.1595330361E-14
|
|
65 0.2549885524E+00
|
|
66 -0.5239453188E+00
|
|
67 0.1918703469E-14
|
|
68 -0.1964446782E+00
|
|
69 0.2038736211E+00
|
|
70 -0.3900761468E-01
|
|
71 0.2307117766E-01
|
|
72 0.1593653808E-01
|
|
73 -0.1585911684E-16
|
|
74 0.2139878288E-15
|
|
75 -0.2907210888E-01
|
|
76 -0.6211480403E-12
|
|
77 -0.2366789231E-11
|
|
78 0.5081647152E-11
|
|
79 -0.1480027854E-15
|
|
80 -0.3760938377E+00
|
|
81 -0.5812443897E-13
|
|
82 -0.6320018084E-15
|
|
83 0.1082186399E+00
|
|
84 0.8244503350E-12
|
|
85 -0.1268563969E-12
|
|
86 0.8797718662E-13
|
|
87 0.3887975264E-13
|
|
88 -0.5346950185E-16
|
|
89 -0.6418752629E-15
|
|
90 0.1353446090E-01
|
|
91 -0.2268400712E-11
|
|
92 -0.4561252731E-11
|
|
93 -0.1321260235E-15
|
|
94 -0.7558537756E-02
|
|
95 -0.2808026056E-11
|
|
96 -0.7458571248E+00
|
|
97 0.2877198269E+00
|
|
98 -0.1866502317E-15
|
|
99 -0.6817420812E-02
|
|
100 0.3384175130E-02
|
|
101 0.7458571248E+00
|
|
102 -0.2877198269E+00
|
|
103 0.3705896842E-15
|
|
104 -0.6817420815E-02
|
|
105 -0.3384175130E-02
|
|
106 -0.5591962487E+00
|
|
107 0.2110889387E+00
|
|
108 0.4827763137E-15
|
|
109 -0.1237725440E-01
|
|
110 0.1255101029E-01
|
|
111 0.5591962487E+00
|
|
112 -0.2110889387E+00
|
|
113 0.2109362341E-15
|
|
114 -0.1237725439E-01
|
|
115 -0.1255101029E-01
|
|
Sym= 1
|
|
Ene= 0.636888520138687
|
|
Spin= Alpha
|
|
Occup= 1.117532424284850E-002
|
|
1 0.1097784617E+00
|
|
2 0.7933317553E+00
|
|
3 -0.2210266043E+00
|
|
4 -0.7201229994E-15
|
|
5 0.1031135764E-11
|
|
6 -0.9370146461E+00
|
|
7 0.2009525672E-14
|
|
8 0.2780185018E-11
|
|
9 0.6366811633E+00
|
|
10 0.5252649354E-01
|
|
11 -0.2293502922E-01
|
|
12 -0.2959142617E-01
|
|
13 -0.6557509970E-15
|
|
14 0.5964824110E-15
|
|
15 0.4180106593E-12
|
|
16 0.1440484970E-01
|
|
17 0.1242413704E+00
|
|
18 -0.3724527094E-01
|
|
19 0.4009658970E-15
|
|
20 0.1800445031E+00
|
|
21 0.3506409800E+00
|
|
22 -0.6794313202E-15
|
|
23 -0.1017189735E+00
|
|
24 -0.1559435287E+00
|
|
25 0.2227579971E-01
|
|
26 -0.4869119951E-01
|
|
27 0.2641532947E-01
|
|
28 0.2233521870E-15
|
|
29 0.6461358315E-16
|
|
30 -0.2819667192E-01
|
|
31 0.1440484970E-01
|
|
32 0.1242413704E+00
|
|
33 -0.3724527091E-01
|
|
34 0.4033199802E-15
|
|
35 -0.1800445031E+00
|
|
36 0.3506409800E+00
|
|
37 -0.2123990917E-14
|
|
38 0.1017189735E+00
|
|
39 -0.1559435287E+00
|
|
40 0.2227579971E-01
|
|
41 -0.4869119951E-01
|
|
42 0.2641532947E-01
|
|
43 -0.6402720119E-15
|
|
44 0.2253909935E-15
|
|
45 0.2819667192E-01
|
|
46 -0.7571981370E-01
|
|
47 -0.5460971747E+00
|
|
48 0.1244545568E+00
|
|
49 0.1507457100E-15
|
|
50 -0.4758236191E+00
|
|
51 -0.2839448153E-01
|
|
52 -0.8263109858E-15
|
|
53 0.2837044437E+00
|
|
54 0.1034411867E+00
|
|
55 -0.2328219552E-01
|
|
56 -0.4960295982E-02
|
|
57 0.2824229601E-01
|
|
58 -0.6561737214E-15
|
|
59 0.2760464667E-15
|
|
60 0.2736082794E-01
|
|
61 -0.7571981370E-01
|
|
62 -0.5460971747E+00
|
|
63 0.1244545567E+00
|
|
64 -0.1139275774E-14
|
|
65 0.4758236191E+00
|
|
66 -0.2839448153E-01
|
|
67 0.2351789883E-14
|
|
68 -0.2837044437E+00
|
|
69 0.1034411867E+00
|
|
70 -0.2328219552E-01
|
|
71 -0.4960295983E-02
|
|
72 0.2824229601E-01
|
|
73 -0.1407627024E-15
|
|
74 -0.8092878291E-15
|
|
75 -0.2736082794E-01
|
|
76 0.1580979401E-01
|
|
77 0.8037464664E-01
|
|
78 -0.3408800331E-01
|
|
79 0.4833635085E-15
|
|
80 -0.6972323149E-12
|
|
81 0.1445782488E+00
|
|
82 -0.6560718556E-15
|
|
83 0.1769388735E-11
|
|
84 -0.1640290818E+00
|
|
85 -0.3571285699E-01
|
|
86 0.4991994282E-02
|
|
87 0.3072083023E-01
|
|
88 -0.7089841796E-15
|
|
89 -0.4848557090E-15
|
|
90 0.2042488747E-12
|
|
91 -0.1011123943E+01
|
|
92 0.4089574317E+00
|
|
93 -0.1162370514E-15
|
|
94 -0.7132186732E-12
|
|
95 0.1582694892E-01
|
|
96 -0.6061169016E-01
|
|
97 0.3924155566E-01
|
|
98 -0.3005481713E-16
|
|
99 0.7881494493E-02
|
|
100 0.1145262903E-01
|
|
101 -0.6061169016E-01
|
|
102 0.3924155566E-01
|
|
103 -0.8580571105E-16
|
|
104 -0.7881494493E-02
|
|
105 0.1145262903E-01
|
|
106 0.5770690560E+00
|
|
107 -0.2274084291E+00
|
|
108 0.9119087128E-15
|
|
109 -0.4714216003E-02
|
|
110 0.1132216244E-01
|
|
111 0.5770690560E+00
|
|
112 -0.2274084291E+00
|
|
113 -0.8621937790E-15
|
|
114 0.4714216004E-02
|
|
115 0.1132216244E-01
|
|
Sym= 1
|
|
Ene= 0.761553829321413
|
|
Spin= Alpha
|
|
Occup= 1.091145115652670E-002
|
|
1 0.2006094660E-12
|
|
2 0.8886139609E-12
|
|
3 -0.5964181502E-12
|
|
4 0.1271994003E-14
|
|
5 0.6955361147E+00
|
|
6 -0.7051354641E-12
|
|
7 -0.1760008533E-14
|
|
8 -0.2500812189E+00
|
|
9 -0.2461398540E-11
|
|
10 -0.2765020181E-12
|
|
11 -0.2317897016E-12
|
|
12 0.5082925807E-12
|
|
13 -0.6859545022E-15
|
|
14 -0.1912149216E-15
|
|
15 0.4434907268E-01
|
|
16 -0.4566691076E-01
|
|
17 -0.3183658874E+00
|
|
18 0.6900261717E-01
|
|
19 -0.1097629277E-15
|
|
20 -0.1848787920E+00
|
|
21 0.7333172202E+00
|
|
22 0.1553032464E-14
|
|
23 0.2856140981E+00
|
|
24 -0.2405161725E+00
|
|
25 -0.1104797140E-01
|
|
26 0.5348484168E-01
|
|
27 -0.4243682602E-01
|
|
28 -0.9652850019E-15
|
|
29 -0.2351605690E-15
|
|
30 0.4416477022E-01
|
|
31 0.4566691076E-01
|
|
32 0.3183658874E+00
|
|
33 -0.6900261717E-01
|
|
34 0.9319432121E-16
|
|
35 -0.1848787920E+00
|
|
36 -0.7333172202E+00
|
|
37 0.9353964524E-15
|
|
38 0.2856140981E+00
|
|
39 0.2405161725E+00
|
|
40 0.1104797140E-01
|
|
41 -0.5348484168E-01
|
|
42 0.4243682602E-01
|
|
43 0.5118227009E-15
|
|
44 0.1600663346E-14
|
|
45 0.4416477022E-01
|
|
46 0.3354123967E-01
|
|
47 0.2269591331E+00
|
|
48 -0.9701777153E-01
|
|
49 0.2436635803E-15
|
|
50 0.2028926480E+00
|
|
51 0.6729565144E+00
|
|
52 0.1042123578E-14
|
|
53 -0.2563111181E+00
|
|
54 -0.2453507378E+00
|
|
55 -0.8393540487E-02
|
|
56 -0.3384409673E-01
|
|
57 0.4223771538E-01
|
|
58 0.5421800618E-17
|
|
59 0.5153868035E-15
|
|
60 0.1259769639E-01
|
|
61 -0.3354123967E-01
|
|
62 -0.2269591331E+00
|
|
63 0.9701777154E-01
|
|
64 0.2358316530E-15
|
|
65 0.2028926480E+00
|
|
66 -0.6729565144E+00
|
|
67 -0.1045959405E-14
|
|
68 -0.2563111181E+00
|
|
69 0.2453507378E+00
|
|
70 0.8393540487E-02
|
|
71 0.3384409673E-01
|
|
72 -0.4223771538E-01
|
|
73 0.8837994348E-15
|
|
74 0.1298228899E-14
|
|
75 0.1259769640E-01
|
|
76 -0.3366815244E-12
|
|
77 -0.1300365868E-11
|
|
78 0.2765173596E-11
|
|
79 0.3313649263E-15
|
|
80 -0.4718250077E+00
|
|
81 -0.2429413654E-13
|
|
82 -0.9672285395E-15
|
|
83 0.1902305093E+00
|
|
84 0.4014790685E-12
|
|
85 -0.1342709691E-13
|
|
86 -0.1480104322E-13
|
|
87 0.2822843398E-13
|
|
88 0.1481387102E-15
|
|
89 0.3399993630E-15
|
|
90 0.3072055094E-01
|
|
91 -0.1147731849E-11
|
|
92 -0.2868329284E-11
|
|
93 0.7172892077E-15
|
|
94 0.2021167255E-01
|
|
95 -0.1412783442E-11
|
|
96 0.4795812503E+00
|
|
97 -0.1869806022E+00
|
|
98 0.3016479647E-17
|
|
99 0.2125904370E-01
|
|
100 0.1877206752E-01
|
|
101 -0.4795812503E+00
|
|
102 0.1869806022E+00
|
|
103 0.3275787843E-15
|
|
104 0.2125904369E-01
|
|
105 -0.1877206752E-01
|
|
106 -0.4710019508E+00
|
|
107 0.1812968891E+00
|
|
108 -0.1045092786E-14
|
|
109 -0.1855191340E-01
|
|
110 0.1559224853E-01
|
|
111 0.4710019508E+00
|
|
112 -0.1812968891E+00
|
|
113 0.3487467063E-15
|
|
114 -0.1855191340E-01
|
|
115 -0.1559224853E-01
|
|
Sym= 1
|
|
Ene= 0.755341254725903
|
|
Spin= Alpha
|
|
Occup= 1.076329816094970E-002
|
|
1 0.1337135355E-12
|
|
2 0.5644496035E-12
|
|
3 -0.4642813362E-12
|
|
4 -0.4429265204E-16
|
|
5 -0.5850769619E+00
|
|
6 -0.2394718563E-12
|
|
7 0.1985967957E-15
|
|
8 0.1040357813E+00
|
|
9 -0.6275226950E-12
|
|
10 0.5880853760E-14
|
|
11 -0.2166649730E-12
|
|
12 0.2107843041E-12
|
|
13 0.5292690586E-16
|
|
14 0.9533503852E-15
|
|
15 0.7619174999E-01
|
|
16 -0.4673756153E-01
|
|
17 -0.3001102864E+00
|
|
18 0.1479993279E+00
|
|
19 -0.8076943769E-15
|
|
20 -0.5841006692E+00
|
|
21 -0.4920886456E+00
|
|
22 0.1723177424E-14
|
|
23 0.2865037841E+00
|
|
24 0.1135624157E+00
|
|
25 0.6464669927E-02
|
|
26 -0.9169288483E-02
|
|
27 0.2704560835E-02
|
|
28 0.6245333987E-16
|
|
29 0.4687423097E-15
|
|
30 -0.3679945022E-02
|
|
31 0.4673756153E-01
|
|
32 0.3001102864E+00
|
|
33 -0.1479993279E+00
|
|
34 0.1129002991E-14
|
|
35 -0.5841006692E+00
|
|
36 0.4920886456E+00
|
|
37 -0.1397902500E-14
|
|
38 0.2865037841E+00
|
|
39 -0.1135624157E+00
|
|
40 -0.6464669927E-02
|
|
41 0.9169288483E-02
|
|
42 -0.2704560835E-02
|
|
43 0.4080621732E-15
|
|
44 0.1129150453E-14
|
|
45 -0.3679945022E-02
|
|
46 0.7569042079E-01
|
|
47 0.5478212530E+00
|
|
48 -0.1227434216E+00
|
|
49 0.6676487783E-15
|
|
50 0.7359569967E+00
|
|
51 -0.2130436905E+00
|
|
52 -0.2041918867E-14
|
|
53 -0.3934334338E+00
|
|
54 0.2979984795E-02
|
|
55 0.1792677545E-01
|
|
56 -0.5751021066E-02
|
|
57 -0.1217578203E-01
|
|
58 -0.3224909045E-16
|
|
59 0.1203060474E-14
|
|
60 0.7000702811E-02
|
|
61 -0.7569042079E-01
|
|
62 -0.5478212530E+00
|
|
63 0.1227434216E+00
|
|
64 0.2201878433E-15
|
|
65 0.7359569967E+00
|
|
66 0.2130436905E+00
|
|
67 0.5339438140E-15
|
|
68 -0.3934334338E+00
|
|
69 -0.2979984797E-02
|
|
70 -0.1792677545E-01
|
|
71 0.5751021066E-02
|
|
72 0.1217578203E-01
|
|
73 0.4177478352E-15
|
|
74 0.9680177605E-16
|
|
75 0.7000702812E-02
|
|
76 -0.1678124359E-12
|
|
77 -0.6421167046E-12
|
|
78 0.1406622951E-11
|
|
79 0.5767580806E-16
|
|
80 0.3091818093E+00
|
|
81 0.2128933866E-13
|
|
82 0.3912552481E-15
|
|
83 -0.5178520000E-01
|
|
84 -0.3881150830E-14
|
|
85 -0.8263538595E-13
|
|
86 0.7565714965E-13
|
|
87 0.6978323840E-14
|
|
88 0.7126692818E-15
|
|
89 -0.5286803213E-15
|
|
90 0.8065974930E-01
|
|
91 -0.3870588434E-12
|
|
92 -0.7414769600E-12
|
|
93 0.4594910559E-15
|
|
94 -0.2764697470E-01
|
|
95 -0.4772398428E-12
|
|
96 0.3069637512E+00
|
|
97 -0.1173995917E+00
|
|
98 -0.2971450355E-15
|
|
99 -0.8857790192E-02
|
|
100 -0.2670448512E-01
|
|
101 -0.3069637512E+00
|
|
102 0.1173995917E+00
|
|
103 0.9188989609E-16
|
|
104 -0.8857790193E-02
|
|
105 0.2670448512E-01
|
|
106 -0.6223114542E+00
|
|
107 0.2341856007E+00
|
|
108 0.3717441383E-15
|
|
109 0.9431465943E-02
|
|
110 -0.2001080475E-01
|
|
111 0.6223114542E+00
|
|
112 -0.2341856007E+00
|
|
113 -0.9907643640E-15
|
|
114 0.9431465944E-02
|
|
115 0.2001080475E-01
|
|
Sym= 1
|
|
Ene= 0.814822611190835
|
|
Spin= Alpha
|
|
Occup= 9.330324488416831E-003
|
|
1 -0.1641649299E-01
|
|
2 -0.6765022966E-01
|
|
3 -0.7226518811E-02
|
|
4 -0.6578375214E-15
|
|
5 0.5999970008E-12
|
|
6 0.6819564334E+00
|
|
7 0.1597817806E-14
|
|
8 0.2242551418E-11
|
|
9 -0.4318234811E+00
|
|
10 0.4628156926E-01
|
|
11 -0.1100584693E-01
|
|
12 -0.3527567863E-01
|
|
13 -0.1054578091E-14
|
|
14 0.1209420152E-14
|
|
15 0.1425252174E-13
|
|
16 0.4495264627E-01
|
|
17 0.2837499960E+00
|
|
18 -0.9361104227E-01
|
|
19 0.1237788932E-14
|
|
20 0.8820913659E+00
|
|
21 -0.3558789211E+00
|
|
22 -0.1399555888E-14
|
|
23 -0.5479644314E+00
|
|
24 0.2652459980E+00
|
|
25 0.4103171153E-02
|
|
26 0.4308223654E-01
|
|
27 -0.4718564620E-01
|
|
28 -0.3017936783E-15
|
|
29 -0.3133594138E-15
|
|
30 -0.1165568191E-01
|
|
31 0.4495264627E-01
|
|
32 0.2837499960E+00
|
|
33 -0.9361104224E-01
|
|
34 0.6009646801E-15
|
|
35 -0.8820913659E+00
|
|
36 -0.3558789211E+00
|
|
37 -0.2171641893E-14
|
|
38 0.5479644314E+00
|
|
39 0.2652459980E+00
|
|
40 0.4103171151E-02
|
|
41 0.4308223654E-01
|
|
42 -0.4718564620E-01
|
|
43 -0.7179920677E-15
|
|
44 0.4204570631E-15
|
|
45 0.1165568191E-01
|
|
46 -0.2336587188E-01
|
|
47 -0.1300007465E+00
|
|
48 0.5309921457E-01
|
|
49 0.7720377378E-15
|
|
50 -0.4282369636E+00
|
|
51 -0.1145964321E+00
|
|
52 0.1095337783E-14
|
|
53 0.2596883487E+00
|
|
54 0.3150365636E-01
|
|
55 0.1187768977E-01
|
|
56 0.4354311958E-01
|
|
57 -0.5542067919E-01
|
|
58 -0.2778426387E-15
|
|
59 -0.5329593095E-15
|
|
60 -0.1270604611E-01
|
|
61 -0.2336587187E-01
|
|
62 -0.1300007465E+00
|
|
63 0.5309921455E-01
|
|
64 0.5002963001E-16
|
|
65 0.4282369636E+00
|
|
66 -0.1145964321E+00
|
|
67 0.1719829144E-15
|
|
68 -0.2596883487E+00
|
|
69 0.3150365637E-01
|
|
70 0.1187768977E-01
|
|
71 0.4354311958E-01
|
|
72 -0.5542067919E-01
|
|
73 -0.4862174816E-15
|
|
74 -0.7279491306E-15
|
|
75 0.1270604611E-01
|
|
76 0.4795671073E-02
|
|
77 -0.2267478631E-01
|
|
78 -0.7849695465E-01
|
|
79 0.1143679374E-14
|
|
80 -0.5836092151E-12
|
|
81 0.4255881885E+00
|
|
82 -0.1007011841E-14
|
|
83 0.3718099194E-11
|
|
84 -0.3069936389E+00
|
|
85 -0.2612229460E-01
|
|
86 -0.3375994072E-01
|
|
87 0.5988213280E-01
|
|
88 -0.6124459406E-15
|
|
89 -0.4371414795E-15
|
|
90 -0.1230331541E-12
|
|
91 0.4422409471E+00
|
|
92 -0.1711175631E+00
|
|
93 0.6732944802E-15
|
|
94 -0.6975783601E-12
|
|
95 -0.1177076957E-01
|
|
96 -0.7136544997E+00
|
|
97 0.2928040119E+00
|
|
98 -0.5546045153E-16
|
|
99 -0.8494065562E-02
|
|
100 0.1319865796E-01
|
|
101 -0.7136544997E+00
|
|
102 0.2928040119E+00
|
|
103 0.6747324655E-16
|
|
104 0.8494065562E-02
|
|
105 0.1319865796E-01
|
|
106 0.3296883064E+00
|
|
107 -0.1323668299E+00
|
|
108 -0.6981708451E-15
|
|
109 0.3369322486E-02
|
|
110 0.4328191652E-02
|
|
111 0.3296883064E+00
|
|
112 -0.1323668299E+00
|
|
113 -0.6048404866E-15
|
|
114 -0.3369322486E-02
|
|
115 0.4328191651E-02
|
|
Sym= 1
|
|
Ene= 0.889502980031721
|
|
Spin= Alpha
|
|
Occup= 7.531560587711330E-003
|
|
1 -0.1444274599E-01
|
|
2 -0.8413744840E-01
|
|
3 -0.1413968663E+00
|
|
4 0.1419638719E-14
|
|
5 0.1269475470E-11
|
|
6 -0.4129795078E+00
|
|
7 -0.2103426461E-14
|
|
8 0.8259523428E-11
|
|
9 0.2290549458E+00
|
|
10 0.4751757679E-01
|
|
11 -0.9681827621E-01
|
|
12 0.4930043984E-01
|
|
13 0.4185688978E-16
|
|
14 0.3258766939E-15
|
|
15 0.4722611809E-13
|
|
16 0.2934761355E-01
|
|
17 0.2025454338E+00
|
|
18 -0.4785288514E-02
|
|
19 0.8090748108E-16
|
|
20 0.6827384242E-01
|
|
21 0.9905405727E-01
|
|
22 0.9963844553E-15
|
|
23 -0.1793983511E+00
|
|
24 -0.6369704226E-01
|
|
25 0.5286496348E-01
|
|
26 0.6319817636E-02
|
|
27 -0.5918477873E-01
|
|
28 -0.6800019078E-16
|
|
29 -0.5901324055E-15
|
|
30 -0.1453332548E-01
|
|
31 0.2934761354E-01
|
|
32 0.2025454338E+00
|
|
33 -0.4785288441E-02
|
|
34 -0.1851527074E-15
|
|
35 -0.6827384242E-01
|
|
36 0.9905405727E-01
|
|
37 0.4266323185E-15
|
|
38 0.1793983511E+00
|
|
39 -0.6369704224E-01
|
|
40 0.5286496348E-01
|
|
41 0.6319817636E-02
|
|
42 -0.5918477873E-01
|
|
43 0.6895973318E-15
|
|
44 -0.7367907180E-16
|
|
45 0.1453332548E-01
|
|
46 0.2735921121E-01
|
|
47 0.1342721842E+00
|
|
48 -0.2321366785E+00
|
|
49 -0.3935372801E-15
|
|
50 0.4416953105E+00
|
|
51 0.5547455238E+00
|
|
52 0.6633504651E-15
|
|
53 -0.1096656891E+00
|
|
54 -0.4021920694E+00
|
|
55 0.1251358483E-02
|
|
56 0.9852277910E-01
|
|
57 -0.9977421867E-01
|
|
58 0.2632380995E-15
|
|
59 0.6968371768E-15
|
|
60 0.6274010991E-01
|
|
61 0.2735921121E-01
|
|
62 0.1342721842E+00
|
|
63 -0.2321366786E+00
|
|
64 0.1719916610E-14
|
|
65 -0.4416953105E+00
|
|
66 0.5547455238E+00
|
|
67 -0.2143393284E-14
|
|
68 0.1096656891E+00
|
|
69 -0.4021920693E+00
|
|
70 0.1251358484E-02
|
|
71 0.9852277910E-01
|
|
72 -0.9977421868E-01
|
|
73 -0.3239661456E-15
|
|
74 -0.2184936882E-15
|
|
75 -0.6274010991E-01
|
|
76 0.2692932987E+00
|
|
77 0.1407360912E+01
|
|
78 -0.1145085782E+01
|
|
79 -0.4207078268E-15
|
|
80 -0.1805782266E-11
|
|
81 0.7857433568E+00
|
|
82 0.1052424461E-14
|
|
83 0.1581632903E-10
|
|
84 -0.1033991082E+01
|
|
85 -0.2846482534E-02
|
|
86 -0.1773809490E-02
|
|
87 0.4620014966E-02
|
|
88 -0.3468194248E-15
|
|
89 0.8289870471E-15
|
|
90 -0.9483037757E-12
|
|
91 -0.2148143222E+00
|
|
92 0.9096194874E-01
|
|
93 0.2256740629E-15
|
|
94 -0.2356992108E-11
|
|
95 0.4462972906E-02
|
|
96 -0.1377703649E+00
|
|
97 0.1059496387E+00
|
|
98 0.1468771452E-15
|
|
99 0.1144862278E-01
|
|
100 0.2620314667E-02
|
|
101 -0.1377703649E+00
|
|
102 0.1059496387E+00
|
|
103 0.6855031067E-16
|
|
104 -0.1144862278E-01
|
|
105 0.2620314668E-02
|
|
106 -0.3470280968E+00
|
|
107 0.1249542922E+00
|
|
108 -0.8012001601E-15
|
|
109 -0.6598192490E-02
|
|
110 -0.1430718211E-01
|
|
111 -0.3470280968E+00
|
|
112 0.1249542922E+00
|
|
113 0.4056478653E-15
|
|
114 0.6598192490E-02
|
|
115 -0.1430718211E-01
|
|
Sym= 1
|
|
Ene= 0.776044059076810
|
|
Spin= Alpha
|
|
Occup= 6.820040518683710E-003
|
|
1 0.2647574965E-01
|
|
2 0.1328851780E+00
|
|
3 -0.1698237473E+00
|
|
4 -0.6462320723E-15
|
|
5 -0.1079780283E-11
|
|
6 0.4872475114E+00
|
|
7 0.1828150185E-14
|
|
8 -0.1898767647E-12
|
|
9 -0.3441058975E+00
|
|
10 -0.6265915869E-01
|
|
11 0.1842331970E+00
|
|
12 -0.1215740760E+00
|
|
13 0.2653983116E-15
|
|
14 -0.1098117926E-16
|
|
15 0.2309176626E-12
|
|
16 0.4325094987E-01
|
|
17 0.2163531709E+00
|
|
18 -0.2927916443E+00
|
|
19 -0.4741888994E-15
|
|
20 -0.2089347626E+00
|
|
21 0.2451854042E+00
|
|
22 -0.1445439514E-14
|
|
23 0.1848739267E+00
|
|
24 -0.2741166155E+00
|
|
25 -0.7343248658E-01
|
|
26 -0.4917785174E-01
|
|
27 0.1226102283E+00
|
|
28 0.4551931154E-15
|
|
29 0.1144624563E-15
|
|
30 0.1155941662E+00
|
|
31 0.4325094988E-01
|
|
32 0.2163531709E+00
|
|
33 -0.2927916444E+00
|
|
34 0.1318154399E-14
|
|
35 0.2089347626E+00
|
|
36 0.2451854042E+00
|
|
37 -0.1711073247E-14
|
|
38 -0.1848739267E+00
|
|
39 -0.2741166156E+00
|
|
40 -0.7343248657E-01
|
|
41 -0.4917785174E-01
|
|
42 0.1226102283E+00
|
|
43 -0.6272054139E-15
|
|
44 0.9363814634E-16
|
|
45 -0.1155941662E+00
|
|
46 0.5864614467E-01
|
|
47 0.2954666849E+00
|
|
48 -0.2670938291E+00
|
|
49 -0.1197018230E-15
|
|
50 -0.4389785581E+00
|
|
51 -0.5788893304E-01
|
|
52 0.1892311385E-15
|
|
53 0.3908784485E+00
|
|
54 0.6904404179E-01
|
|
55 -0.7708444721E-01
|
|
56 -0.4644340166E-01
|
|
57 0.1235277912E+00
|
|
58 0.3683018973E-15
|
|
59 -0.4557147056E-15
|
|
60 -0.1530445366E+00
|
|
61 0.5864614467E-01
|
|
62 0.2954666849E+00
|
|
63 -0.2670938291E+00
|
|
64 -0.1288316173E-14
|
|
65 0.4389785581E+00
|
|
66 -0.5788893304E-01
|
|
67 0.1860091794E-14
|
|
68 -0.3908784485E+00
|
|
69 0.6904404176E-01
|
|
70 -0.7708444721E-01
|
|
71 -0.4644340166E-01
|
|
72 0.1235277912E+00
|
|
73 0.2550171973E-15
|
|
74 0.2399117200E-15
|
|
75 0.1530445366E+00
|
|
76 0.2058133509E+00
|
|
77 0.1018384151E+01
|
|
78 -0.1054170098E+01
|
|
79 -0.9637235333E-15
|
|
80 0.6680414360E-12
|
|
81 0.3817632697E+00
|
|
82 0.1674329141E-15
|
|
83 0.1200093712E-11
|
|
84 -0.5466647931E+00
|
|
85 -0.1035269852E+00
|
|
86 0.2179729608E+00
|
|
87 -0.1144459965E+00
|
|
88 0.7629923478E-15
|
|
89 -0.3904601859E-15
|
|
90 -0.5262915194E-12
|
|
91 0.1591569903E+00
|
|
92 -0.3038804628E-01
|
|
93 -0.2637337940E-15
|
|
94 0.9270508549E-12
|
|
95 -0.1893091056E-01
|
|
96 0.2442392321E-01
|
|
97 0.3517882439E-01
|
|
98 -0.3784262723E-15
|
|
99 0.1720360842E-01
|
|
100 -0.8667602202E-02
|
|
101 0.2442392322E-01
|
|
102 0.3517882438E-01
|
|
103 -0.5969632066E-16
|
|
104 -0.1720360842E-01
|
|
105 -0.8667602201E-02
|
|
106 0.2014609920E+00
|
|
107 -0.7147070284E-01
|
|
108 0.1727683451E-16
|
|
109 0.3403826098E-02
|
|
110 -0.1082291412E-02
|
|
111 0.2014609920E+00
|
|
112 -0.7147070283E-01
|
|
113 0.1373405527E-15
|
|
114 -0.3403826100E-02
|
|
115 -0.1082291410E-02
|
|
Sym= 1
|
|
Ene= 0.607717642832480
|
|
Spin= Alpha
|
|
Occup= 6.741427484386550E-003
|
|
1 -0.1815179345E-11
|
|
2 -0.7702628856E-11
|
|
3 0.7910365899E-11
|
|
4 0.7526787477E-15
|
|
5 0.2007908404E+00
|
|
6 0.4673819525E-11
|
|
7 -0.5464191789E-15
|
|
8 -0.3027452869E+00
|
|
9 0.1020661879E-10
|
|
10 0.7696549239E-12
|
|
11 0.3037754347E-11
|
|
12 -0.3807412818E-11
|
|
13 0.1169908793E-15
|
|
14 -0.4767041834E-15
|
|
15 0.2469378213E+00
|
|
16 0.1432835526E-02
|
|
17 0.1110953456E-01
|
|
18 -0.3890151490E-01
|
|
19 -0.4728400149E-15
|
|
20 -0.6445900646E-01
|
|
21 -0.2450214938E+00
|
|
22 -0.2837222039E-15
|
|
23 0.1895626548E+00
|
|
24 0.3635809924E+00
|
|
25 0.6241115836E-02
|
|
26 0.1735122679E+00
|
|
27 -0.1797534664E+00
|
|
28 -0.4920090298E-16
|
|
29 -0.5289691117E-15
|
|
30 0.1365547109E+00
|
|
31 -0.1432835528E-02
|
|
32 -0.1110953456E-01
|
|
33 0.3890151492E-01
|
|
34 -0.3100113009E-16
|
|
35 -0.6445900645E-01
|
|
36 0.2450214938E+00
|
|
37 0.6346111135E-15
|
|
38 0.1895626548E+00
|
|
39 -0.3635809923E+00
|
|
40 -0.6241115836E-02
|
|
41 -0.1735122679E+00
|
|
42 0.1797534664E+00
|
|
43 -0.3267018843E-15
|
|
44 0.8668021994E-16
|
|
45 0.1365547109E+00
|
|
46 0.1173012768E-01
|
|
47 0.3699287556E-01
|
|
48 0.4040315499E-01
|
|
49 0.4617730744E-15
|
|
50 -0.1507922648E+00
|
|
51 0.1306571025E+00
|
|
52 -0.4973932012E-16
|
|
53 0.1219343495E+00
|
|
54 -0.2311026483E+00
|
|
55 0.1572911083E-01
|
|
56 0.1750644234E+00
|
|
57 -0.1907935716E+00
|
|
58 0.5056131652E-16
|
|
59 -0.5871624664E-15
|
|
60 -0.8066430244E-01
|
|
61 -0.1173012768E-01
|
|
62 -0.3699287555E-01
|
|
63 -0.4040315502E-01
|
|
64 0.3164987074E-15
|
|
65 -0.1507922648E+00
|
|
66 -0.1306571025E+00
|
|
67 -0.1059121735E-14
|
|
68 0.1219343495E+00
|
|
69 0.2311026483E+00
|
|
70 -0.1572911083E-01
|
|
71 -0.1750644234E+00
|
|
72 0.1907935716E+00
|
|
73 0.6260605273E-16
|
|
74 0.3896406350E-16
|
|
75 -0.8066430244E-01
|
|
76 0.1620750185E-11
|
|
77 0.6122993234E-11
|
|
78 -0.1369769767E-10
|
|
79 -0.4649545561E-15
|
|
80 0.1375386442E+00
|
|
81 0.2017035149E-12
|
|
82 0.8528940429E-15
|
|
83 -0.3301012611E+00
|
|
84 -0.2195065817E-11
|
|
85 0.4200986284E-12
|
|
86 -0.4213476043E-12
|
|
87 0.1247393344E-14
|
|
88 0.3034313085E-15
|
|
89 -0.6420824788E-15
|
|
90 -0.2171072783E+00
|
|
91 0.6859696701E-11
|
|
92 0.1223868951E-10
|
|
93 -0.5027695560E-16
|
|
94 -0.5537074631E-01
|
|
95 0.8131006019E-11
|
|
96 -0.4137286599E-01
|
|
97 0.1752607914E-01
|
|
98 0.4170855731E-16
|
|
99 0.2267582043E-01
|
|
100 0.4515135955E-01
|
|
101 0.4137286599E-01
|
|
102 -0.1752607913E-01
|
|
103 0.1052154107E-15
|
|
104 0.2267582044E-01
|
|
105 -0.4515135955E-01
|
|
106 -0.2026743229E-01
|
|
107 0.1073207473E-01
|
|
108 -0.4653354566E-15
|
|
109 0.3399991497E-01
|
|
110 -0.3560671733E-01
|
|
111 0.2026743228E-01
|
|
112 -0.1073207474E-01
|
|
113 0.3656672339E-15
|
|
114 0.3399991496E-01
|
|
115 0.3560671734E-01
|
|
Sym= 1
|
|
Ene= 0.374474308820786
|
|
Spin= Alpha
|
|
Occup= 5.634678964224090E-003
|
|
1 -0.2678920207E-15
|
|
2 -0.1293620068E-14
|
|
3 0.5425801310E-14
|
|
4 0.7362818534E-14
|
|
5 0.3279165517E-15
|
|
6 -0.3777437079E-15
|
|
7 -0.1132595095E-13
|
|
8 0.4367437122E-14
|
|
9 0.3550292495E-14
|
|
10 0.1090436930E-15
|
|
11 0.2125837969E-15
|
|
12 -0.3216278225E-15
|
|
13 0.3404894853E+00
|
|
14 -0.1672236199E-14
|
|
15 0.7391208128E-15
|
|
16 -0.5703275166E-15
|
|
17 -0.6923455857E-15
|
|
18 -0.1387318901E-14
|
|
19 -0.6252456815E-02
|
|
20 0.1365503133E-14
|
|
21 0.4201254425E-15
|
|
22 -0.3579648856E-02
|
|
23 0.3604741540E-14
|
|
24 0.3764842217E-14
|
|
25 -0.1624937562E-15
|
|
26 -0.2180135817E-15
|
|
27 0.3805075596E-15
|
|
28 -0.1623037557E+00
|
|
29 -0.2839262959E+00
|
|
30 -0.1499052964E-15
|
|
31 0.1583160127E-14
|
|
32 -0.7203653276E-15
|
|
33 0.3623182388E-14
|
|
34 0.6252456815E-02
|
|
35 0.8393291429E-15
|
|
36 -0.4106343340E-15
|
|
37 0.3579648856E-02
|
|
38 -0.1483050843E-14
|
|
39 -0.1524349420E-14
|
|
40 -0.9495508920E-15
|
|
41 0.6100863721E-15
|
|
42 0.3394645491E-15
|
|
43 -0.1623037557E+00
|
|
44 0.2839262959E+00
|
|
45 0.9362786362E-15
|
|
46 0.2237941302E-15
|
|
47 0.2533240733E-14
|
|
48 -0.8425955602E-14
|
|
49 0.6319062957E-01
|
|
50 -0.1300486795E-15
|
|
51 -0.7078634065E-15
|
|
52 -0.2935268421E-01
|
|
53 -0.2779536272E-14
|
|
54 0.1517172177E-14
|
|
55 0.5774133392E-15
|
|
56 -0.1355841480E-14
|
|
57 0.7784278083E-15
|
|
58 -0.1563679166E+00
|
|
59 0.2704335640E+00
|
|
60 -0.1559122435E-15
|
|
61 0.8143557569E-15
|
|
62 0.1297327361E-14
|
|
63 -0.4696892871E-14
|
|
64 -0.6319062957E-01
|
|
65 0.6197625132E-15
|
|
66 -0.8681980685E-15
|
|
67 0.2935268421E-01
|
|
68 -0.1934735102E-14
|
|
69 0.9395060918E-15
|
|
70 0.9690896964E-15
|
|
71 -0.6266236968E-15
|
|
72 -0.3424663663E-15
|
|
73 -0.1563679166E+00
|
|
74 -0.2704335640E+00
|
|
75 0.5777374963E-15
|
|
76 -0.1397947964E-14
|
|
77 -0.6896424197E-15
|
|
78 0.3560506181E-14
|
|
79 0.2139539104E-14
|
|
80 0.4033401352E-15
|
|
81 -0.6603151915E-15
|
|
82 -0.1323198769E-13
|
|
83 -0.1207339112E-14
|
|
84 -0.9555270463E-15
|
|
85 -0.1086637254E-15
|
|
86 -0.1098648029E-15
|
|
87 0.2185282040E-15
|
|
88 0.2837531599E+00
|
|
89 0.4278166626E-14
|
|
90 -0.1904015625E-15
|
|
91 0.3980116525E-15
|
|
92 0.1109928713E-14
|
|
93 0.1348419870E-14
|
|
94 -0.7636174607E-16
|
|
95 -0.1983954199E-15
|
|
96 -0.2348119938E-14
|
|
97 0.1132326764E-14
|
|
98 -0.4165364164E-02
|
|
99 0.3059691872E-15
|
|
100 0.1243384277E-15
|
|
101 -0.4007179673E-14
|
|
102 0.2342314723E-14
|
|
103 0.4165364164E-02
|
|
104 -0.6202535315E-15
|
|
105 0.1842712872E-15
|
|
106 0.5723971014E-14
|
|
107 -0.2203144157E-14
|
|
108 0.7275303401E-02
|
|
109 -0.5729820579E-15
|
|
110 -0.6858810118E-15
|
|
111 0.1236021324E-14
|
|
112 -0.1457813339E-14
|
|
113 -0.7275303401E-02
|
|
114 0.7321765963E-15
|
|
115 -0.4058173750E-15
|
|
Sym= 1
|
|
Ene= 0.731341246197085
|
|
Spin= Alpha
|
|
Occup= 5.480286405517230E-003
|
|
1 0.2060550632E+00
|
|
2 0.1000924939E+01
|
|
3 -0.1159629310E+01
|
|
4 0.3420041048E-15
|
|
5 -0.2307796002E-11
|
|
6 -0.2504944494E+00
|
|
7 0.9681344683E-15
|
|
8 -0.9432839420E-11
|
|
9 0.1118686537E+00
|
|
10 -0.2731305201E+00
|
|
11 0.3136256779E-01
|
|
12 0.2417678774E+00
|
|
13 -0.1762435867E-14
|
|
14 0.2787568161E-15
|
|
15 -0.3710978694E-12
|
|
16 0.1718717635E+00
|
|
17 0.8550127794E+00
|
|
18 -0.7750257900E+00
|
|
19 -0.9855483320E-15
|
|
20 0.1505224956E+00
|
|
21 -0.1712593536E+00
|
|
22 0.3973949614E-14
|
|
23 -0.1934755331E+00
|
|
24 0.1580269400E+00
|
|
25 -0.2510341757E+00
|
|
26 0.1945817588E+00
|
|
27 0.5645223516E-01
|
|
28 -0.9062909036E-15
|
|
29 -0.7259926409E-16
|
|
30 -0.6699890018E-01
|
|
31 0.1718717635E+00
|
|
32 0.8550127794E+00
|
|
33 -0.7750257901E+00
|
|
34 0.6000226392E-15
|
|
35 -0.1505224956E+00
|
|
36 -0.1712593536E+00
|
|
37 -0.3328241635E-14
|
|
38 0.1934755331E+00
|
|
39 0.1580269400E+00
|
|
40 -0.2510341757E+00
|
|
41 0.1945817588E+00
|
|
42 0.5645223515E-01
|
|
43 -0.9543157976E-15
|
|
44 -0.9580216350E-16
|
|
45 0.6699890018E-01
|
|
46 0.1044573273E+00
|
|
47 0.5162343325E+00
|
|
48 -0.5557402497E+00
|
|
49 0.2456612501E-14
|
|
50 0.1705861299E+00
|
|
51 -0.1564991279E-01
|
|
52 -0.2655296572E-14
|
|
53 -0.9515744284E-01
|
|
54 0.1155110900E-01
|
|
55 -0.1432238624E+00
|
|
56 0.7003649028E-01
|
|
57 0.7318730803E-01
|
|
58 0.9694425611E-15
|
|
59 0.1127784183E-14
|
|
60 0.1034094362E+00
|
|
61 0.1044573272E+00
|
|
62 0.5162343325E+00
|
|
63 -0.5557402496E+00
|
|
64 0.1862742819E-15
|
|
65 -0.1705861299E+00
|
|
66 -0.1564991280E-01
|
|
67 0.9655736563E-15
|
|
68 0.9515744284E-01
|
|
69 0.1155110896E-01
|
|
70 -0.1432238624E+00
|
|
71 0.7003649028E-01
|
|
72 0.7318730804E-01
|
|
73 0.3549844087E-15
|
|
74 -0.7824387754E-15
|
|
75 -0.1034094362E+00
|
|
76 0.3797448556E-02
|
|
77 0.3451772763E-01
|
|
78 0.1131208629E+00
|
|
79 -0.1914618809E-15
|
|
80 0.2153807088E-11
|
|
81 -0.7144340423E-01
|
|
82 0.6069300829E-15
|
|
83 -0.1194391224E-10
|
|
84 0.7770248295E-01
|
|
85 -0.9592731271E-01
|
|
86 0.1326837628E-01
|
|
87 0.8265906379E-01
|
|
88 0.1627652295E-15
|
|
89 -0.2882177330E-15
|
|
90 0.1668124705E-12
|
|
91 0.9670172448E-01
|
|
92 -0.1382057681E+00
|
|
93 -0.3306302396E-15
|
|
94 0.2639089795E-11
|
|
95 0.5711172278E-01
|
|
96 0.9794550176E-01
|
|
97 -0.9986016430E-01
|
|
98 -0.3539235916E-15
|
|
99 -0.4008117843E-01
|
|
100 0.2529813990E-01
|
|
101 0.9794550177E-01
|
|
102 -0.9986016431E-01
|
|
103 0.3114513456E-15
|
|
104 0.4008117843E-01
|
|
105 0.2529813990E-01
|
|
106 -0.4988461563E-01
|
|
107 -0.4156812132E-02
|
|
108 -0.1139389917E-14
|
|
109 -0.1898688472E-01
|
|
110 0.2507667067E-02
|
|
111 -0.4988461563E-01
|
|
112 -0.4156812128E-02
|
|
113 0.3960897860E-15
|
|
114 0.1898688472E-01
|
|
115 0.2507667072E-02
|
|
Sym= 1
|
|
Ene= 0.447910935353105
|
|
Spin= Alpha
|
|
Occup= 5.456478311778300E-003
|
|
1 -0.3697196775E-15
|
|
2 -0.2960515701E-15
|
|
3 0.3381721730E-15
|
|
4 -0.4947992584E+00
|
|
5 0.3308300965E-15
|
|
6 0.3225081349E-15
|
|
7 0.5610088274E+00
|
|
8 0.2214923276E-14
|
|
9 0.2710404715E-15
|
|
10 0.5605019194E-15
|
|
11 -0.1380985828E-16
|
|
12 -0.5466918141E-15
|
|
13 0.6705628562E-14
|
|
14 -0.4013205945E+00
|
|
15 0.3635510396E-15
|
|
16 -0.2041452095E-15
|
|
17 0.2348961334E-15
|
|
18 -0.1322388032E-14
|
|
19 -0.3901693433E+00
|
|
20 -0.1281224401E-14
|
|
21 -0.6865878369E-15
|
|
22 0.4572424011E+00
|
|
23 0.2540822277E-14
|
|
24 0.1916838475E-14
|
|
25 0.6451083734E-15
|
|
26 -0.1030236431E-15
|
|
27 -0.5420849955E-15
|
|
28 0.2867762810E+00
|
|
29 -0.1013204028E+00
|
|
30 -0.5841185456E-15
|
|
31 0.9972992150E-16
|
|
32 0.3374576467E-15
|
|
33 0.3377833375E-14
|
|
34 -0.3901693433E+00
|
|
35 0.2152168822E-15
|
|
36 -0.2913870415E-15
|
|
37 0.4572424011E+00
|
|
38 -0.9718691532E-15
|
|
39 -0.2408478150E-14
|
|
40 -0.3591053962E-16
|
|
41 0.1166634807E-14
|
|
42 -0.1130724575E-14
|
|
43 -0.2867762810E+00
|
|
44 -0.1013204028E+00
|
|
45 0.2146154861E-15
|
|
46 0.5944440811E-16
|
|
47 0.9371686145E-15
|
|
48 -0.2434271979E-14
|
|
49 -0.8261099139E-02
|
|
50 0.2226736160E-15
|
|
51 -0.1687411860E-15
|
|
52 -0.1309845587E-01
|
|
53 -0.1167508377E-14
|
|
54 -0.4055997804E-15
|
|
55 -0.3762204788E-15
|
|
56 0.2209843999E-15
|
|
57 0.1552362298E-15
|
|
58 0.1012302227E+00
|
|
59 0.5969711142E-01
|
|
60 -0.1155414059E-15
|
|
61 0.1104600391E-15
|
|
62 0.8064054746E-15
|
|
63 -0.2145787921E-15
|
|
64 -0.8261099139E-02
|
|
65 0.2479355197E-14
|
|
66 0.2400683682E-16
|
|
67 -0.1309845587E-01
|
|
68 -0.3452212017E-14
|
|
69 0.1773443591E-15
|
|
70 0.1937516207E-16
|
|
71 -0.3445995093E-15
|
|
72 0.3252242379E-15
|
|
73 -0.1012302227E+00
|
|
74 0.5969711142E-01
|
|
75 0.3708299664E-15
|
|
76 -0.5398775917E-15
|
|
77 -0.2828476406E-14
|
|
78 0.4354583150E-14
|
|
79 0.1881668221E+00
|
|
80 -0.1958610265E-15
|
|
81 0.1561052880E-15
|
|
82 -0.1982500998E+00
|
|
83 0.8756626871E-15
|
|
84 -0.8325941240E-15
|
|
85 0.1477566018E-15
|
|
86 -0.3232470285E-15
|
|
87 0.1754907873E-15
|
|
88 -0.4868031671E-14
|
|
89 0.2514518447E-01
|
|
90 -0.2763631023E-15
|
|
91 0.8292973686E-15
|
|
92 0.9923137289E-16
|
|
93 0.1156523280E+00
|
|
94 -0.2466547313E-16
|
|
95 0.3828102300E-15
|
|
96 0.1630576389E-15
|
|
97 -0.7860769609E-15
|
|
98 0.8046810695E-01
|
|
99 0.1492763851E-15
|
|
100 -0.2393107564E-15
|
|
101 -0.3010016849E-14
|
|
102 -0.6189623899E-15
|
|
103 0.8046810695E-01
|
|
104 -0.3841735786E-16
|
|
105 -0.1223962294E-15
|
|
106 0.2328649653E-14
|
|
107 -0.1406119323E-14
|
|
108 0.3145763572E-01
|
|
109 0.2374017065E-15
|
|
110 -0.1347160687E-15
|
|
111 0.1670150033E-14
|
|
112 -0.2256868228E-14
|
|
113 0.3145763572E-01
|
|
114 0.4895710041E-15
|
|
115 0.2384419663E-15
|
|
Sym= 1
|
|
Ene= 0.492909768242649
|
|
Spin= Alpha
|
|
Occup= 5.416653007002780E-003
|
|
1 0.2712774400E-15
|
|
2 0.8961831975E-15
|
|
3 0.5868468393E-14
|
|
4 -0.9980956077E-14
|
|
5 0.2616393875E-15
|
|
6 0.7307350749E-15
|
|
7 0.1308928137E-13
|
|
8 0.2778216599E-14
|
|
9 0.5150784879E-14
|
|
10 0.3868290813E-16
|
|
11 -0.1330403284E-15
|
|
12 0.9435630245E-16
|
|
13 -0.4626914578E-01
|
|
14 -0.5084138150E-14
|
|
15 0.2794797533E-15
|
|
16 0.6184260322E-15
|
|
17 0.4024074630E-14
|
|
18 -0.1148368205E-13
|
|
19 -0.5100540748E+00
|
|
20 0.2890272712E-14
|
|
21 -0.1531683850E-15
|
|
22 0.6129274817E+00
|
|
23 0.5298323275E-14
|
|
24 -0.2213850994E-14
|
|
25 -0.5186486790E-15
|
|
26 0.1223107054E-15
|
|
27 0.3963377334E-15
|
|
28 0.2433400006E+00
|
|
29 -0.1658477282E+00
|
|
30 -0.4273386641E-15
|
|
31 0.2914450277E-15
|
|
32 0.1820427887E-14
|
|
33 -0.7022605020E-14
|
|
34 0.5100540748E+00
|
|
35 -0.2555527395E-15
|
|
36 0.1171785969E-14
|
|
37 -0.6129274817E+00
|
|
38 -0.3351095749E-14
|
|
39 -0.6396870551E-14
|
|
40 -0.2740317340E-15
|
|
41 -0.2919919427E-15
|
|
42 0.5660237453E-15
|
|
43 0.2433400006E+00
|
|
44 0.1658477282E+00
|
|
45 0.2990290037E-15
|
|
46 -0.7785381424E-15
|
|
47 -0.2018038466E-14
|
|
48 0.1165033373E-13
|
|
49 -0.4251244559E+00
|
|
50 0.2002489614E-14
|
|
51 0.7209246166E-15
|
|
52 0.4910773901E+00
|
|
53 -0.4636424959E-14
|
|
54 -0.9323149899E-15
|
|
55 -0.2545945109E-15
|
|
56 0.1019155773E-14
|
|
57 -0.7645606816E-15
|
|
58 0.2004013792E+00
|
|
59 0.1590756832E+00
|
|
60 0.1251143274E-14
|
|
61 0.9082157974E-17
|
|
62 -0.7159347517E-15
|
|
63 0.1175933359E-13
|
|
64 0.4251244559E+00
|
|
65 -0.1444467451E-15
|
|
66 0.6280824175E-15
|
|
67 -0.4910773901E+00
|
|
68 0.2095869337E-14
|
|
69 -0.2463052470E-14
|
|
70 0.2992651305E-15
|
|
71 0.5371231489E-15
|
|
72 -0.8363875161E-15
|
|
73 0.2004013792E+00
|
|
74 -0.1590756832E+00
|
|
75 -0.8442288629E-15
|
|
76 0.2031436806E-14
|
|
77 0.7046050277E-14
|
|
78 -0.1534642329E-13
|
|
79 0.4222635878E-15
|
|
80 0.1008118427E-15
|
|
81 -0.3438105809E-15
|
|
82 -0.5269298938E-15
|
|
83 0.2045924313E-15
|
|
84 0.3687459628E-14
|
|
85 -0.2707915170E-16
|
|
86 0.4661003398E-15
|
|
87 -0.4390218164E-15
|
|
88 -0.5580815193E-01
|
|
89 -0.2716409042E-16
|
|
90 -0.4074383435E-15
|
|
91 0.1537830449E-14
|
|
92 0.1056595254E-15
|
|
93 0.6466051795E-15
|
|
94 -0.1169556395E-15
|
|
95 -0.3643581698E-15
|
|
96 -0.3139336183E-14
|
|
97 -0.2265303544E-16
|
|
98 0.8595423501E-01
|
|
99 0.1263721546E-14
|
|
100 -0.1621671805E-14
|
|
101 -0.4382766201E-15
|
|
102 -0.1263891787E-14
|
|
103 -0.8595423501E-01
|
|
104 -0.1009085723E-14
|
|
105 -0.1032807166E-14
|
|
106 -0.2924833528E-14
|
|
107 0.1774247921E-14
|
|
108 0.7912817832E-01
|
|
109 0.1314837282E-14
|
|
110 0.6953732852E-15
|
|
111 -0.1140837047E-14
|
|
112 0.5675541864E-15
|
|
113 -0.7912817832E-01
|
|
114 -0.6104229986E-15
|
|
115 0.6535329905E-15
|
|
Sym= 1
|
|
Ene= 0.694732512070034
|
|
Spin= Alpha
|
|
Occup= 5.170449725621380E-003
|
|
1 -0.6534777153E-15
|
|
2 -0.4846590916E-15
|
|
3 0.8101912397E-14
|
|
4 0.3564949916E+00
|
|
5 -0.1264505650E-15
|
|
6 0.2531037019E-15
|
|
7 -0.2487595046E+00
|
|
8 -0.5153377729E-14
|
|
9 0.5722575129E-14
|
|
10 -0.7176751838E-15
|
|
11 0.4988781086E-15
|
|
12 0.2187978603E-15
|
|
13 -0.1963624842E-13
|
|
14 -0.1454012841E+00
|
|
15 -0.5356154650E-15
|
|
16 -0.5283808159E-15
|
|
17 -0.2160316837E-14
|
|
18 -0.3214240578E-14
|
|
19 0.2545316886E+00
|
|
20 -0.8025328066E-15
|
|
21 -0.7088947920E-15
|
|
22 -0.2267721361E+00
|
|
23 0.4150451449E-15
|
|
24 -0.4865365635E-14
|
|
25 0.6107288998E-15
|
|
26 -0.4057053486E-15
|
|
27 -0.2050232086E-15
|
|
28 0.7592856629E-01
|
|
29 0.8296477515E-01
|
|
30 -0.7369451852E-15
|
|
31 0.1065994026E-15
|
|
32 -0.1607531693E-14
|
|
33 -0.8981399358E-14
|
|
34 0.2545316886E+00
|
|
35 0.4326808941E-15
|
|
36 0.4823196478E-15
|
|
37 -0.2267721361E+00
|
|
38 -0.7822319446E-14
|
|
39 -0.4045601378E-15
|
|
40 0.6233788756E-15
|
|
41 -0.3511504902E-15
|
|
42 -0.2722280184E-15
|
|
43 -0.7592856629E-01
|
|
44 0.8296477515E-01
|
|
45 -0.1967349143E-16
|
|
46 -0.8502545294E-15
|
|
47 -0.2075695166E-14
|
|
48 0.7551004831E-14
|
|
49 0.7121215591E+00
|
|
50 -0.1481080329E-15
|
|
51 -0.1412384698E-14
|
|
52 -0.6544856352E+00
|
|
53 0.8421008013E-15
|
|
54 -0.3016944043E-14
|
|
55 0.1517438891E-15
|
|
56 -0.6256291352E-15
|
|
57 0.4738856412E-15
|
|
58 0.6470339279E-01
|
|
59 -0.9663726610E-01
|
|
60 -0.6695557040E-15
|
|
61 0.7743696823E-15
|
|
62 0.3730278426E-15
|
|
63 0.3287934240E-14
|
|
64 0.7121215591E+00
|
|
65 0.5774267507E-16
|
|
66 -0.1334672659E-14
|
|
67 -0.6544856352E+00
|
|
68 0.1197313506E-14
|
|
69 0.2854129977E-15
|
|
70 0.3271935919E-15
|
|
71 -0.1601300880E-14
|
|
72 0.1274107582E-14
|
|
73 -0.6470339279E-01
|
|
74 -0.9663726610E-01
|
|
75 0.7075327147E-15
|
|
76 0.3931398560E-15
|
|
77 -0.7011220073E-15
|
|
78 0.5007404480E-15
|
|
79 0.8797595219E+00
|
|
80 -0.2046910349E-15
|
|
81 -0.4294965815E-15
|
|
82 -0.9082337136E+00
|
|
83 0.1294972521E-14
|
|
84 0.2761562788E-15
|
|
85 -0.3815181122E-15
|
|
86 -0.3130562205E-15
|
|
87 0.6945745418E-15
|
|
88 0.1056251770E-13
|
|
89 -0.2281309067E-01
|
|
90 0.2101774510E-15
|
|
91 0.5904317294E-16
|
|
92 0.1849145511E-14
|
|
93 0.4835882382E-01
|
|
94 0.1141874786E-15
|
|
95 -0.2681612622E-15
|
|
96 0.1265130019E-14
|
|
97 -0.1696454725E-14
|
|
98 -0.8999942068E-02
|
|
99 0.2849488151E-15
|
|
100 0.5060658696E-15
|
|
101 0.4333687540E-15
|
|
102 -0.2389614905E-14
|
|
103 -0.8999942068E-02
|
|
104 0.2804479240E-15
|
|
105 0.5454657354E-15
|
|
106 0.9568632325E-15
|
|
107 -0.1084037348E-14
|
|
108 -0.1650383342E-02
|
|
109 0.3446068346E-15
|
|
110 0.9460771339E-15
|
|
111 0.8355426908E-15
|
|
112 -0.1284418911E-14
|
|
113 -0.1650383342E-02
|
|
114 -0.2779992892E-15
|
|
115 0.1272939473E-15
|
|
Sym= 1
|
|
Ene= 0.715246702954666
|
|
Spin= Alpha
|
|
Occup= 5.076137607794830E-003
|
|
1 -0.1431346228E-11
|
|
2 -0.6041907166E-11
|
|
3 0.7776694614E-11
|
|
4 0.3807920919E-15
|
|
5 0.3837845071E+00
|
|
6 0.3828502440E-11
|
|
7 -0.3138046793E-16
|
|
8 -0.2669542421E+00
|
|
9 0.7226790309E-11
|
|
10 0.4866045115E-12
|
|
11 0.2826832859E-11
|
|
12 -0.3313439701E-11
|
|
13 -0.1931513459E-15
|
|
14 0.4514502750E-15
|
|
15 0.2099836753E+00
|
|
16 0.1737759677E+00
|
|
17 0.8144377130E+00
|
|
18 -0.1045852676E+01
|
|
19 0.1200457145E-15
|
|
20 0.2875021564E+00
|
|
21 -0.1116267260E+00
|
|
22 -0.2750147021E-15
|
|
23 -0.1200149360E+00
|
|
24 0.1062629834E+00
|
|
25 -0.2461391810E+00
|
|
26 0.1761916423E+00
|
|
27 0.6994776930E-01
|
|
28 -0.1163043900E-15
|
|
29 -0.4328023102E-15
|
|
30 -0.9263297208E-01
|
|
31 -0.1737759677E+00
|
|
32 -0.8144377130E+00
|
|
33 0.1045852676E+01
|
|
34 -0.1271158536E-14
|
|
35 0.2875021564E+00
|
|
36 0.1116267260E+00
|
|
37 0.2885939840E-15
|
|
38 -0.1200149360E+00
|
|
39 -0.1062629834E+00
|
|
40 0.2461391810E+00
|
|
41 -0.1761916423E+00
|
|
42 -0.6994776930E-01
|
|
43 0.3822574408E-15
|
|
44 -0.2232400906E-15
|
|
45 -0.9263297208E-01
|
|
46 0.1415841391E+00
|
|
47 0.6791705089E+00
|
|
48 -0.7228766301E+00
|
|
49 0.2503351214E-15
|
|
50 0.1491495408E+00
|
|
51 -0.1496047057E+00
|
|
52 0.1486866951E-16
|
|
53 -0.1458675046E+00
|
|
54 0.9793800173E-01
|
|
55 -0.1686677652E+00
|
|
56 0.3797531441E-01
|
|
57 0.1306923119E+00
|
|
58 -0.8821125016E-15
|
|
59 0.4844619502E-16
|
|
60 0.1103501342E+00
|
|
61 -0.1415841391E+00
|
|
62 -0.6791705089E+00
|
|
63 0.7228766301E+00
|
|
64 0.5397728329E-15
|
|
65 0.1491495408E+00
|
|
66 0.1496047057E+00
|
|
67 -0.4628004471E-15
|
|
68 -0.1458675046E+00
|
|
69 -0.9793800171E-01
|
|
70 0.1686677652E+00
|
|
71 -0.3797531441E-01
|
|
72 -0.1306923119E+00
|
|
73 -0.6123190750E-15
|
|
74 -0.2006325261E-15
|
|
75 0.1103501342E+00
|
|
76 0.1099343761E-11
|
|
77 0.4095380119E-11
|
|
78 -0.1002439322E-10
|
|
79 -0.4417782144E-15
|
|
80 0.6305139049E-01
|
|
81 0.1494194395E-12
|
|
82 0.1531916681E-15
|
|
83 0.4149888638E-01
|
|
84 -0.8446907074E-12
|
|
85 0.3578599671E-12
|
|
86 -0.4879040851E-12
|
|
87 0.1300430138E-12
|
|
88 -0.4935926525E-15
|
|
89 0.1246319724E-14
|
|
90 -0.4113523175E-02
|
|
91 0.5426574477E-11
|
|
92 0.7828035207E-11
|
|
93 0.1527613532E-15
|
|
94 -0.4411186041E-01
|
|
95 0.6061800023E-11
|
|
96 0.2172083641E+00
|
|
97 -0.2206348582E+00
|
|
98 0.1723035372E-15
|
|
99 -0.6438855575E-01
|
|
100 0.3737456689E-01
|
|
101 -0.2172083641E+00
|
|
102 0.2206348582E+00
|
|
103 0.6806412040E-15
|
|
104 -0.6438855575E-01
|
|
105 -0.3737456690E-01
|
|
106 0.1541302109E+00
|
|
107 -0.1370649772E+00
|
|
108 0.1199534353E-15
|
|
109 -0.4657824155E-01
|
|
110 -0.3268060338E-02
|
|
111 -0.1541302109E+00
|
|
112 0.1370649772E+00
|
|
113 -0.4472687845E-16
|
|
114 -0.4657824156E-01
|
|
115 0.3268060338E-02
|
|
Sym= 1
|
|
Ene= 0.783921528663029
|
|
Spin= Alpha
|
|
Occup= 4.818430728946240E-003
|
|
1 -0.1027496119E+00
|
|
2 -0.4629398361E+00
|
|
3 0.6139435292E+00
|
|
4 0.1599175799E-14
|
|
5 0.1397352629E-11
|
|
6 0.3966426417E+00
|
|
7 -0.2386385644E-14
|
|
8 0.5270179463E-11
|
|
9 -0.2373900305E+00
|
|
10 0.1995660170E+00
|
|
11 -0.5089413052E-01
|
|
12 -0.1486720612E+00
|
|
13 -0.2085050082E-14
|
|
14 -0.2400399522E-15
|
|
15 0.4069920919E-12
|
|
16 -0.3309237888E-01
|
|
17 -0.1677003934E+00
|
|
18 0.1427817657E+00
|
|
19 0.9765584024E-16
|
|
20 0.3780627723E+00
|
|
21 0.2630668874E+00
|
|
22 0.2378267770E-14
|
|
23 -0.4163069107E+00
|
|
24 -0.2964961253E+00
|
|
25 0.9315043177E-03
|
|
26 -0.1771093445E+00
|
|
27 0.1761776243E+00
|
|
28 -0.1419708085E-14
|
|
29 -0.5207220438E-15
|
|
30 -0.1959590124E+00
|
|
31 -0.3309237888E-01
|
|
32 -0.1677003934E+00
|
|
33 0.1427817657E+00
|
|
34 -0.4808521818E-15
|
|
35 -0.3780627723E+00
|
|
36 0.2630668874E+00
|
|
37 -0.5779625772E-15
|
|
38 0.4163069107E+00
|
|
39 -0.2964961253E+00
|
|
40 0.9315043145E-03
|
|
41 -0.1771093445E+00
|
|
42 0.1761776243E+00
|
|
43 -0.9814650820E-15
|
|
44 0.4837976005E-15
|
|
45 0.1959590124E+00
|
|
46 0.1101199569E+00
|
|
47 0.5107521606E+00
|
|
48 -0.6994453957E+00
|
|
49 0.1081507189E-14
|
|
50 0.3153689518E+00
|
|
51 -0.3614744931E-01
|
|
52 -0.2194677528E-14
|
|
53 -0.1572780368E+00
|
|
54 0.9879721579E-01
|
|
55 -0.1418437330E+00
|
|
56 -0.1534491942E-01
|
|
57 0.1571885365E+00
|
|
58 -0.2292973006E-15
|
|
59 0.3027964537E-15
|
|
60 0.1571294208E+00
|
|
61 0.1101199569E+00
|
|
62 0.5107521606E+00
|
|
63 -0.6994453957E+00
|
|
64 -0.5825726720E-15
|
|
65 -0.3153689518E+00
|
|
66 -0.3614744931E-01
|
|
67 0.1156923825E-14
|
|
68 0.1572780368E+00
|
|
69 0.9879721581E-01
|
|
70 -0.1418437330E+00
|
|
71 -0.1534491942E-01
|
|
72 0.1571885365E+00
|
|
73 0.4503376660E-16
|
|
74 0.7496687397E-15
|
|
75 -0.1571294208E+00
|
|
76 0.6210074973E-01
|
|
77 0.3303955799E+00
|
|
78 -0.1823032576E-01
|
|
79 -0.7591463083E-15
|
|
80 -0.1180947765E-11
|
|
81 -0.2655785755E+00
|
|
82 0.1422232657E-14
|
|
83 0.6337244465E-11
|
|
84 0.1646748143E+00
|
|
85 -0.1264214119E+00
|
|
86 0.2671242020E-01
|
|
87 0.9970888408E-01
|
|
88 -0.2913402011E-15
|
|
89 -0.4672539306E-15
|
|
90 -0.4620655980E-13
|
|
91 -0.2051406125E+00
|
|
92 0.1427268974E+00
|
|
93 -0.2732192411E-15
|
|
94 -0.1339529282E-11
|
|
95 -0.7061896599E-01
|
|
96 0.2615068943E-01
|
|
97 0.1113683068E-01
|
|
98 0.6396359711E-15
|
|
99 -0.4322187500E-01
|
|
100 -0.5042094228E-01
|
|
101 0.2615068942E-01
|
|
102 0.1113683069E-01
|
|
103 -0.4101686880E-15
|
|
104 0.4322187500E-01
|
|
105 -0.5042094228E-01
|
|
106 0.7503929318E-01
|
|
107 -0.9432214387E-01
|
|
108 0.8160986118E-15
|
|
109 -0.6161173581E-01
|
|
110 0.1382093922E-01
|
|
111 0.7503929319E-01
|
|
112 -0.9432214387E-01
|
|
113 -0.7020862015E-15
|
|
114 0.6161173581E-01
|
|
115 0.1382093922E-01
|
|
Sym= 1
|
|
Ene= 0.486361743782340
|
|
Spin= Alpha
|
|
Occup= 4.780999165440890E-003
|
|
1 -0.4918724838E-15
|
|
2 -0.1188143167E-14
|
|
3 0.6432667284E-14
|
|
4 0.5422479155E+00
|
|
5 -0.4345066576E-15
|
|
6 -0.2638533161E-16
|
|
7 -0.5719521532E+00
|
|
8 0.8601258938E-15
|
|
9 0.3352785623E-14
|
|
10 0.7403614268E-16
|
|
11 -0.1180389599E-16
|
|
12 -0.6223294144E-16
|
|
13 0.9918552562E-14
|
|
14 0.2471405539E-01
|
|
15 -0.1783512121E-15
|
|
16 0.9999269850E-15
|
|
17 0.2737569694E-14
|
|
18 -0.9031844981E-14
|
|
19 0.3485611072E+00
|
|
20 0.2987241206E-15
|
|
21 -0.5071085021E-15
|
|
22 -0.3151621968E+00
|
|
23 0.4302141528E-14
|
|
24 -0.3002135782E-14
|
|
25 -0.8050299724E-15
|
|
26 0.7586577281E-15
|
|
27 0.4637213207E-16
|
|
28 0.7703764652E-01
|
|
29 -0.9494408844E-01
|
|
30 0.3816285307E-15
|
|
31 0.7130412330E-15
|
|
32 0.1885467899E-14
|
|
33 -0.8793896740E-14
|
|
34 0.3485611072E+00
|
|
35 -0.5455583959E-16
|
|
36 0.6225843323E-15
|
|
37 -0.3151621968E+00
|
|
38 -0.3040372382E-14
|
|
39 -0.3742002733E-14
|
|
40 -0.6040693155E-15
|
|
41 0.3029909294E-15
|
|
42 0.3010785745E-15
|
|
43 -0.7703764652E-01
|
|
44 -0.9494408844E-01
|
|
45 0.7491852362E-16
|
|
46 -0.5154935467E-15
|
|
47 -0.4835071822E-15
|
|
48 0.9342005445E-14
|
|
49 -0.5095996709E-01
|
|
50 -0.3988846521E-15
|
|
51 0.4374309004E-15
|
|
52 0.1072568777E+00
|
|
53 -0.1516525561E-14
|
|
54 -0.2511970071E-14
|
|
55 -0.5634751471E-15
|
|
56 0.7164815472E-15
|
|
57 -0.1530069099E-15
|
|
58 0.3370296748E+00
|
|
59 0.1837401817E+00
|
|
60 0.9880994832E-15
|
|
61 -0.7205010675E-16
|
|
62 -0.9236438016E-15
|
|
63 0.7644478644E-14
|
|
64 -0.5095996709E-01
|
|
65 0.2974239216E-15
|
|
66 0.2201374910E-15
|
|
67 0.1072568777E+00
|
|
68 0.1575905419E-14
|
|
69 -0.4519520605E-14
|
|
70 -0.6643418752E-15
|
|
71 0.7662396270E-15
|
|
72 -0.1018980929E-15
|
|
73 -0.3370296748E+00
|
|
74 0.1837401817E+00
|
|
75 -0.7403305980E-15
|
|
76 0.1024943600E-14
|
|
77 0.2789513728E-14
|
|
78 -0.6763673074E-14
|
|
79 -0.1104337773E+00
|
|
80 0.4236904371E-15
|
|
81 -0.3047118811E-15
|
|
82 0.2886967776E+00
|
|
83 -0.1448799903E-14
|
|
84 0.3438188885E-14
|
|
85 0.1600409861E-15
|
|
86 0.4951372820E-15
|
|
87 -0.6551786592E-15
|
|
88 -0.1614929836E-13
|
|
89 0.4203843569E+00
|
|
90 -0.6610869325E-16
|
|
91 0.5992374149E-15
|
|
92 0.1230847185E-15
|
|
93 -0.1865166690E-01
|
|
94 -0.6821054691E-16
|
|
95 -0.1416181308E-15
|
|
96 -0.2781756789E-14
|
|
97 -0.5439602965E-15
|
|
98 0.2662291453E-01
|
|
99 0.3134025836E-15
|
|
100 0.4837149812E-16
|
|
101 -0.7963884701E-15
|
|
102 -0.6896058499E-15
|
|
103 0.2662291453E-01
|
|
104 -0.5710136617E-15
|
|
105 0.1895493117E-15
|
|
106 -0.1046753008E-14
|
|
107 0.3674250035E-15
|
|
108 0.9527750414E-01
|
|
109 0.9379125128E-15
|
|
110 0.1107877518E-14
|
|
111 -0.1596753275E-15
|
|
112 0.7358070445E-15
|
|
113 0.9527750414E-01
|
|
114 -0.9176175135E-15
|
|
115 0.5880393219E-15
|
|
Sym= 1
|
|
Ene= 0.796124856170279
|
|
Spin= Alpha
|
|
Occup= 4.677543312390700E-003
|
|
1 0.1077494352E-11
|
|
2 0.4669021893E-11
|
|
3 -0.2115574942E-11
|
|
4 -0.5266503796E-15
|
|
5 0.2933935672E+00
|
|
6 -0.2528339867E-11
|
|
7 0.2007728030E-16
|
|
8 -0.4460842695E+00
|
|
9 -0.8506632967E-11
|
|
10 -0.7919116360E-12
|
|
11 -0.9058017230E-12
|
|
12 0.1697716459E-11
|
|
13 -0.2754832376E-15
|
|
14 -0.4563766478E-15
|
|
15 0.2310990485E+00
|
|
16 -0.4513279170E-01
|
|
17 -0.2302577905E+00
|
|
18 0.1332470503E+00
|
|
19 -0.4548001700E-15
|
|
20 0.1139274731E+00
|
|
21 -0.3822645219E+00
|
|
22 0.2431448740E-15
|
|
23 -0.5320672699E-01
|
|
24 0.2522650769E+00
|
|
25 -0.5839273285E-02
|
|
26 0.1120072792E+00
|
|
27 -0.1061680328E+00
|
|
28 -0.2705666155E-15
|
|
29 -0.4569175334E-15
|
|
30 0.6220235804E-01
|
|
31 0.4513279170E-01
|
|
32 0.2302577905E+00
|
|
33 -0.1332470503E+00
|
|
34 -0.1981540272E-15
|
|
35 0.1139274731E+00
|
|
36 0.3822645219E+00
|
|
37 -0.4125332386E-15
|
|
38 -0.5320672699E-01
|
|
39 -0.2522650769E+00
|
|
40 0.5839273286E-02
|
|
41 -0.1120072792E+00
|
|
42 0.1061680328E+00
|
|
43 -0.2576793353E-15
|
|
44 -0.3520478305E-15
|
|
45 0.6220235805E-01
|
|
46 -0.1067577511E+00
|
|
47 -0.4378756777E+00
|
|
48 0.5832127372E+00
|
|
49 0.1828299685E-15
|
|
50 -0.2448733650E+00
|
|
51 -0.4256220891E+00
|
|
52 -0.3822675858E-15
|
|
53 0.1943437056E+00
|
|
54 0.3398303642E+00
|
|
55 0.1356548768E+00
|
|
56 -0.2446935771E+00
|
|
57 0.1090386886E+00
|
|
58 -0.1314653448E-15
|
|
59 -0.6378245933E-15
|
|
60 -0.6926051147E-01
|
|
61 0.1067577511E+00
|
|
62 0.4378756777E+00
|
|
63 -0.5832127372E+00
|
|
64 -0.1263455036E-15
|
|
65 -0.2448733650E+00
|
|
66 0.4256220891E+00
|
|
67 0.2195366177E-15
|
|
68 0.1943437056E+00
|
|
69 -0.3398303642E+00
|
|
70 -0.1356548768E+00
|
|
71 0.2446935771E+00
|
|
72 -0.1090386886E+00
|
|
73 -0.2221818939E-15
|
|
74 -0.7539718359E-16
|
|
75 -0.6926051147E-01
|
|
76 -0.1523481827E-11
|
|
77 -0.5901991595E-11
|
|
78 0.1153762327E-10
|
|
79 -0.6981672523E-15
|
|
80 -0.4673020599E+00
|
|
81 -0.1301218543E-13
|
|
82 0.7316270001E-15
|
|
83 0.6073762903E+00
|
|
84 0.2259245374E-11
|
|
85 -0.1828460416E-12
|
|
86 -0.2377668005E-13
|
|
87 0.2066238841E-12
|
|
88 0.9116308796E-16
|
|
89 -0.2151827420E-15
|
|
90 0.3754381517E+00
|
|
91 -0.4069488931E-11
|
|
92 -0.1112696755E-10
|
|
93 -0.3560636268E-16
|
|
94 -0.6095016407E-01
|
|
95 -0.5439808593E-11
|
|
96 0.1208327405E-01
|
|
97 0.2368003051E-01
|
|
98 0.1573806301E-15
|
|
99 0.9829454827E-03
|
|
100 0.3963462358E-01
|
|
101 -0.1208327405E-01
|
|
102 -0.2368003051E-01
|
|
103 0.5839334497E-16
|
|
104 0.9829454767E-03
|
|
105 -0.3963462358E-01
|
|
106 -0.1236095531E+00
|
|
107 0.8233814365E-01
|
|
108 0.5625439532E-15
|
|
109 0.2854363626E-01
|
|
110 0.6160002662E-01
|
|
111 0.1236095531E+00
|
|
112 -0.8233814364E-01
|
|
113 -0.1081707811E-15
|
|
114 0.2854363627E-01
|
|
115 -0.6160002662E-01
|
|
Sym= 1
|
|
Ene= 1.24004929148300
|
|
Spin= Alpha
|
|
Occup= 4.234403966161560E-003
|
|
1 -0.7200816282E-01
|
|
2 -0.3604573592E+00
|
|
3 0.3304521097E-01
|
|
4 -0.1629167763E-15
|
|
5 0.7269991787E-12
|
|
6 -0.1483515604E+00
|
|
7 0.1037441580E-15
|
|
8 0.1497600372E-11
|
|
9 -0.1217590073E+00
|
|
10 0.6341507346E-01
|
|
11 0.1230008193E-01
|
|
12 -0.7571504108E-01
|
|
13 0.1597381628E-14
|
|
14 0.1038002239E-14
|
|
15 0.4876180746E-12
|
|
16 -0.5136088762E-01
|
|
17 -0.2083492631E+00
|
|
18 0.4679395074E+00
|
|
19 0.3367540540E-15
|
|
20 -0.2021918492E+00
|
|
21 -0.1145080492E-01
|
|
22 -0.1795551637E-14
|
|
23 0.5357647991E-01
|
|
24 0.1682575824E+00
|
|
25 0.3332509663E-01
|
|
26 0.3331205128E-01
|
|
27 -0.6663737001E-01
|
|
28 0.9052404528E-15
|
|
29 0.2399274049E-15
|
|
30 0.1388212392E+00
|
|
31 -0.5136088762E-01
|
|
32 -0.2083492631E+00
|
|
33 0.4679395074E+00
|
|
34 0.1814264156E-14
|
|
35 0.2021918492E+00
|
|
36 -0.1145080492E-01
|
|
37 -0.6665098456E-15
|
|
38 -0.5357647990E-01
|
|
39 0.1682575824E+00
|
|
40 0.3332509663E-01
|
|
41 0.3331205128E-01
|
|
42 -0.6663737001E-01
|
|
43 -0.5061873364E-15
|
|
44 -0.3293282090E-16
|
|
45 -0.1388212392E+00
|
|
46 0.1275872300E+00
|
|
47 0.5938521288E+00
|
|
48 -0.5507232270E+00
|
|
49 -0.1198912088E-14
|
|
50 -0.2364051524E+00
|
|
51 0.2812195097E+00
|
|
52 0.2322911781E-14
|
|
53 0.1538744733E+00
|
|
54 -0.3397473637E+00
|
|
55 -0.1971051864E+00
|
|
56 0.3375907291E+00
|
|
57 -0.1404854365E+00
|
|
58 -0.2168157847E-15
|
|
59 -0.7542693691E-16
|
|
60 0.3726883679E-01
|
|
61 0.1275872300E+00
|
|
62 0.5938521288E+00
|
|
63 -0.5507232270E+00
|
|
64 0.7442957051E-15
|
|
65 0.2364051524E+00
|
|
66 0.2812195097E+00
|
|
67 -0.1834564453E-14
|
|
68 -0.1538744733E+00
|
|
69 -0.3397473637E+00
|
|
70 -0.1971051864E+00
|
|
71 0.3375907291E+00
|
|
72 -0.1404854365E+00
|
|
73 0.5276980228E-15
|
|
74 0.4525972236E-15
|
|
75 -0.3726883679E-01
|
|
76 -0.4593556980E-01
|
|
77 -0.2974575336E+00
|
|
78 0.1639810768E+00
|
|
79 -0.2449698134E-15
|
|
80 -0.3296897731E-12
|
|
81 -0.8995125375E-01
|
|
82 -0.1920990232E-15
|
|
83 -0.3763328347E-12
|
|
84 0.7171183517E+00
|
|
85 -0.4621069590E+00
|
|
86 -0.1644269126E-01
|
|
87 0.4785496220E+00
|
|
88 -0.4586799990E-17
|
|
89 0.4730639641E-15
|
|
90 0.2584552206E-12
|
|
91 -0.5344577891E-01
|
|
92 0.3905169793E-01
|
|
93 0.6343965554E-15
|
|
94 -0.2106228183E-12
|
|
95 -0.8656182297E-02
|
|
96 -0.3871405372E-01
|
|
97 0.7626053375E-01
|
|
98 0.3853074924E-15
|
|
99 0.4400482265E-01
|
|
100 0.1759748507E-01
|
|
101 -0.3871405372E-01
|
|
102 0.7626053375E-01
|
|
103 -0.6339416317E-15
|
|
104 -0.4400482265E-01
|
|
105 0.1759748507E-01
|
|
106 -0.1127628225E+00
|
|
107 0.7354932398E-02
|
|
108 -0.4933272323E-15
|
|
109 0.2413645316E-01
|
|
110 -0.1973481690E-01
|
|
111 -0.1127628225E+00
|
|
112 0.7354932398E-02
|
|
113 0.5953439641E-16
|
|
114 -0.2413645316E-01
|
|
115 -0.1973481690E-01
|
|
Sym= 1
|
|
Ene= 0.562369202928278
|
|
Spin= Alpha
|
|
Occup= 3.946148010602130E-003
|
|
1 -0.6285675763E-15
|
|
2 -0.7614672583E-16
|
|
3 0.7924668136E-14
|
|
4 -0.1213191246E+00
|
|
5 0.1626076576E-14
|
|
6 0.1612222118E-14
|
|
7 0.1797864239E+00
|
|
8 -0.1320487504E-14
|
|
9 -0.1307852299E-15
|
|
10 -0.1791038286E-15
|
|
11 0.9932691454E-16
|
|
12 0.7977734038E-16
|
|
13 -0.3207090857E-13
|
|
14 0.6897474281E-01
|
|
15 -0.2403290021E-15
|
|
16 0.9768629713E-15
|
|
17 0.1015028683E-14
|
|
18 -0.5196333424E-14
|
|
19 -0.4163978090E+00
|
|
20 -0.2366559581E-15
|
|
21 0.8175141452E-15
|
|
22 0.3543066996E+00
|
|
23 0.3290655869E-14
|
|
24 0.8579876837E-16
|
|
25 0.1266363259E-14
|
|
26 -0.5258678167E-15
|
|
27 -0.7404958388E-15
|
|
28 -0.8050049989E-01
|
|
29 0.3366752368E+00
|
|
30 -0.1250563408E-14
|
|
31 -0.4386050641E-15
|
|
32 0.1253700864E-14
|
|
33 -0.4698252216E-14
|
|
34 -0.4163978090E+00
|
|
35 -0.4424129635E-15
|
|
36 -0.1170221533E-15
|
|
37 0.3543066996E+00
|
|
38 -0.1888399640E-14
|
|
39 0.4034905561E-15
|
|
40 0.6387269515E-15
|
|
41 -0.9426245842E-15
|
|
42 0.3038976139E-15
|
|
43 0.8050049989E-01
|
|
44 0.3366752368E+00
|
|
45 -0.8479824197E-15
|
|
46 -0.5924072722E-15
|
|
47 -0.1817791225E-14
|
|
48 0.5506787362E-14
|
|
49 -0.2539779909E+00
|
|
50 -0.3112549908E-15
|
|
51 0.9028096100E-15
|
|
52 0.2067391576E+00
|
|
53 -0.2735655313E-17
|
|
54 -0.7435429618E-15
|
|
55 -0.1073431532E-15
|
|
56 0.3017584864E-15
|
|
57 -0.1944146972E-15
|
|
58 0.1919542908E+00
|
|
59 -0.2338811688E+00
|
|
60 0.2929536331E-15
|
|
61 0.4146232426E-15
|
|
62 -0.1199568821E-14
|
|
63 0.2417018180E-14
|
|
64 -0.2539779909E+00
|
|
65 -0.5651557445E-15
|
|
66 -0.1519394249E-15
|
|
67 0.2067391576E+00
|
|
68 0.2874358445E-14
|
|
69 0.6577368521E-15
|
|
70 -0.1275356443E-14
|
|
71 0.1216101896E-14
|
|
72 0.5925391134E-16
|
|
73 -0.1919542908E+00
|
|
74 -0.2338811688E+00
|
|
75 -0.1059551232E-14
|
|
76 0.1239940809E-14
|
|
77 0.2822703448E-15
|
|
78 -0.3441729660E-14
|
|
79 0.4073337140E+00
|
|
80 0.5472218438E-15
|
|
81 0.7112841176E-15
|
|
82 -0.2924922293E+00
|
|
83 -0.1932591646E-14
|
|
84 0.2416626971E-15
|
|
85 -0.1101635050E-15
|
|
86 0.2909639823E-15
|
|
87 -0.1808004809E-15
|
|
88 0.3408344802E-13
|
|
89 0.4178315459E+00
|
|
90 0.3706232694E-16
|
|
91 -0.1349540038E-14
|
|
92 0.4484527853E-15
|
|
93 0.1330053570E-01
|
|
94 -0.2075633366E-15
|
|
95 -0.1861956684E-15
|
|
96 0.2634877820E-15
|
|
97 -0.1306553958E-14
|
|
98 -0.7764516582E-01
|
|
99 -0.1095721115E-15
|
|
100 0.7550469583E-17
|
|
101 0.1768479905E-14
|
|
102 -0.1452475493E-14
|
|
103 -0.7764516582E-01
|
|
104 -0.5200701715E-15
|
|
105 -0.5763798359E-15
|
|
106 -0.1745228498E-14
|
|
107 0.1253667741E-14
|
|
108 -0.8962522909E-02
|
|
109 0.6518453776E-15
|
|
110 -0.3200731942E-15
|
|
111 -0.1203433997E-14
|
|
112 0.4347436417E-15
|
|
113 -0.8962522909E-02
|
|
114 -0.5879742368E-15
|
|
115 0.3403809670E-16
|
|
Sym= 1
|
|
Ene= 0.525100318064909
|
|
Spin= Alpha
|
|
Occup= 3.855519795613070E-003
|
|
1 0.5770933553E-15
|
|
2 0.1423298591E-14
|
|
3 -0.3977544688E-14
|
|
4 0.1415589426E-13
|
|
5 -0.8908368937E-15
|
|
6 -0.6564162855E-16
|
|
7 0.1860462869E-13
|
|
8 -0.5283968677E-14
|
|
9 0.9620221899E-15
|
|
10 -0.3382186615E-15
|
|
11 0.5811348346E-15
|
|
12 -0.2429159789E-15
|
|
13 0.3742883105E+00
|
|
14 0.1544361302E-13
|
|
15 -0.1806733865E-15
|
|
16 -0.2757323399E-15
|
|
17 -0.6287897288E-15
|
|
18 0.2831876193E-15
|
|
19 -0.2459153540E+00
|
|
20 -0.1494397990E-15
|
|
21 0.1139993894E-14
|
|
22 0.1137030993E+00
|
|
23 -0.4306178149E-14
|
|
24 -0.6739718143E-14
|
|
25 0.2312415644E-15
|
|
26 -0.1902292525E-15
|
|
27 -0.4101237791E-16
|
|
28 -0.3035061103E+00
|
|
29 -0.4962486284E-01
|
|
30 0.6957073524E-15
|
|
31 0.3248241358E-15
|
|
32 0.3608833750E-15
|
|
33 -0.6841806592E-14
|
|
34 0.2459153540E+00
|
|
35 0.1658689574E-15
|
|
36 -0.1556955699E-16
|
|
37 -0.1137030993E+00
|
|
38 -0.1734468151E-14
|
|
39 0.8897811997E-15
|
|
40 0.8729903604E-15
|
|
41 -0.5217755437E-15
|
|
42 -0.3512151417E-15
|
|
43 -0.3035061103E+00
|
|
44 0.4962486284E-01
|
|
45 0.7895521875E-15
|
|
46 -0.4397361984E-16
|
|
47 -0.9462237159E-15
|
|
48 0.4137250318E-14
|
|
49 0.4307449083E-01
|
|
50 0.9282901263E-15
|
|
51 -0.1359129477E-15
|
|
52 0.7832954762E-01
|
|
53 0.1533014011E-14
|
|
54 -0.3211782696E-14
|
|
55 -0.4375137658E-15
|
|
56 -0.3672927950E-15
|
|
57 0.8048057479E-15
|
|
58 0.2713566689E+00
|
|
59 -0.9771957765E-01
|
|
60 0.3510920318E-15
|
|
61 -0.3599053651E-15
|
|
62 0.1175609874E-15
|
|
63 0.2089069583E-14
|
|
64 -0.4307449083E-01
|
|
65 -0.1596923763E-14
|
|
66 -0.1000714453E-14
|
|
67 -0.7832954762E-01
|
|
68 0.7996732629E-15
|
|
69 -0.1706917255E-15
|
|
70 0.2865666546E-15
|
|
71 -0.8856029981E-15
|
|
72 0.5990363789E-15
|
|
73 0.2713566689E+00
|
|
74 0.9771957765E-01
|
|
75 -0.1173274696E-14
|
|
76 -0.2565334785E-15
|
|
77 -0.5624642341E-15
|
|
78 0.3116438546E-14
|
|
79 0.4137630415E-13
|
|
80 -0.9397783897E-15
|
|
81 -0.8717358667E-15
|
|
82 -0.7877299425E-13
|
|
83 0.2111322109E-14
|
|
84 0.2469757361E-15
|
|
85 -0.1252912155E-15
|
|
86 0.5323252071E-15
|
|
87 -0.4070339055E-15
|
|
88 -0.4239915183E+00
|
|
89 0.2616285510E-13
|
|
90 0.1772306191E-15
|
|
91 0.1257544776E-14
|
|
92 -0.7822858280E-16
|
|
93 -0.5557836223E-14
|
|
94 0.2716478105E-15
|
|
95 -0.9749218925E-16
|
|
96 0.1514390964E-14
|
|
97 0.3918403509E-15
|
|
98 -0.1085960956E+00
|
|
99 0.4962085159E-15
|
|
100 0.6073750305E-15
|
|
101 0.8524817693E-15
|
|
102 -0.7455795295E-15
|
|
103 0.1085960956E+00
|
|
104 0.4506907747E-15
|
|
105 0.7051361514E-15
|
|
106 -0.1072957703E-14
|
|
107 0.5414778426E-16
|
|
108 0.9474572151E-01
|
|
109 0.3304684846E-15
|
|
110 0.7388894502E-15
|
|
111 -0.1050191846E-14
|
|
112 0.6746122076E-15
|
|
113 -0.9474572151E-01
|
|
114 -0.6359354218E-15
|
|
115 0.9179036477E-16
|
|
Sym= 1
|
|
Ene= 1.34740523993852
|
|
Spin= Alpha
|
|
Occup= 3.490742182586740E-003
|
|
1 0.1072603076E+00
|
|
2 0.5185034567E+00
|
|
3 -0.2931080242E+00
|
|
4 0.1204883201E-14
|
|
5 -0.7077917995E-12
|
|
6 0.3784872088E+00
|
|
7 -0.1235237706E-14
|
|
8 -0.3965294774E-12
|
|
9 -0.6589691034E+00
|
|
10 -0.1316390243E+00
|
|
11 0.3860363723E+00
|
|
12 -0.2543972697E+00
|
|
13 -0.4142852555E-15
|
|
14 0.9146121403E-16
|
|
15 -0.5092409540E-14
|
|
16 0.9329867096E-01
|
|
17 0.4579626593E+00
|
|
18 -0.3072504734E+00
|
|
19 0.1216728001E-15
|
|
20 0.5158844967E-01
|
|
21 0.6353084836E+00
|
|
22 0.4668090662E-15
|
|
23 0.2460719468E+00
|
|
24 -0.2912112843E+00
|
|
25 -0.1062260019E+00
|
|
26 -0.5743301987E-01
|
|
27 0.1636591504E+00
|
|
28 -0.4748549029E-15
|
|
29 -0.3094621444E-15
|
|
30 0.1723991013E+00
|
|
31 0.9329867096E-01
|
|
32 0.4579626593E+00
|
|
33 -0.3072504734E+00
|
|
34 -0.3221767165E-15
|
|
35 -0.5158844967E-01
|
|
36 0.6353084836E+00
|
|
37 -0.6992464737E-16
|
|
38 -0.2460719468E+00
|
|
39 -0.2912112843E+00
|
|
40 -0.1062260019E+00
|
|
41 -0.5743301987E-01
|
|
42 0.1636591504E+00
|
|
43 -0.4498949355E-16
|
|
44 -0.9410735560E-16
|
|
45 -0.1723991013E+00
|
|
46 -0.9739440379E-01
|
|
47 -0.4463428638E+00
|
|
48 0.2202254136E+00
|
|
49 -0.1639815674E-15
|
|
50 0.3536577555E-01
|
|
51 0.5187363290E+00
|
|
52 -0.8331166860E-15
|
|
53 -0.3601092305E+00
|
|
54 -0.2700860957E+00
|
|
55 0.3681039257E-01
|
|
56 0.9865664711E-01
|
|
57 -0.1354670592E+00
|
|
58 -0.1070363327E-15
|
|
59 0.4507852460E-15
|
|
60 0.1907760566E+00
|
|
61 -0.9739440379E-01
|
|
62 -0.4463428638E+00
|
|
63 0.2202254137E+00
|
|
64 0.7073364135E-15
|
|
65 -0.3536577556E-01
|
|
66 0.5187363290E+00
|
|
67 0.2577705003E-16
|
|
68 0.3601092305E+00
|
|
69 -0.2700860958E+00
|
|
70 0.3681039257E-01
|
|
71 0.9865664711E-01
|
|
72 -0.1354670592E+00
|
|
73 -0.5497127994E-15
|
|
74 -0.1412799605E-15
|
|
75 -0.1907760566E+00
|
|
76 -0.1786979265E+00
|
|
77 -0.8460655785E+00
|
|
78 0.7908154318E+00
|
|
79 -0.1038069296E-14
|
|
80 0.5848729762E-12
|
|
81 0.3693246411E+00
|
|
82 0.1749538696E-14
|
|
83 -0.2981067725E-11
|
|
84 -0.4847564078E+00
|
|
85 0.2290157336E+00
|
|
86 -0.4267768698E+00
|
|
87 0.1977609946E+00
|
|
88 0.2817139236E-15
|
|
89 0.1975243123E-15
|
|
90 0.1640898729E-12
|
|
91 -0.2110296185E+00
|
|
92 0.1120114553E+00
|
|
93 -0.3553011937E-16
|
|
94 0.7350169632E-12
|
|
95 -0.6478969196E-01
|
|
96 -0.5433718100E-01
|
|
97 0.2941388562E-01
|
|
98 0.3648047049E-15
|
|
99 0.2191504800E-01
|
|
100 -0.5192692484E-02
|
|
101 -0.5433718099E-01
|
|
102 0.2941388562E-01
|
|
103 -0.7876672096E-16
|
|
104 -0.2191504799E-01
|
|
105 -0.5192692483E-02
|
|
106 0.5245027965E-01
|
|
107 0.6160083743E-02
|
|
108 0.4932118195E-15
|
|
109 -0.3628383895E-01
|
|
110 0.1173341089E-01
|
|
111 0.5245027965E-01
|
|
112 0.6160083745E-02
|
|
113 -0.5479956253E-15
|
|
114 0.3628383895E-01
|
|
115 0.1173341089E-01
|
|
Sym= 1
|
|
Ene= 0.682503955675229
|
|
Spin= Alpha
|
|
Occup= 3.404349363338610E-003
|
|
1 0.1620550727E-15
|
|
2 -0.4478481123E-15
|
|
3 -0.5803202152E-14
|
|
4 -0.4709624504E+00
|
|
5 0.8299761206E-15
|
|
6 -0.1465526694E-15
|
|
7 0.3480917182E+00
|
|
8 -0.1421883489E-14
|
|
9 -0.5850882148E-14
|
|
10 0.5121417207E-15
|
|
11 -0.1124977603E-14
|
|
12 0.6128364699E-15
|
|
13 -0.1290333738E-13
|
|
14 0.4540494516E+00
|
|
15 0.1778375455E-15
|
|
16 0.1252578006E-15
|
|
17 -0.1184522653E-15
|
|
18 0.6497903198E-14
|
|
19 -0.3823365221E+00
|
|
20 0.3475828734E-15
|
|
21 -0.7879791964E-15
|
|
22 0.4518655233E+00
|
|
23 -0.4718533756E-14
|
|
24 0.2981467113E-14
|
|
25 0.4459278824E-15
|
|
26 0.1741746725E-15
|
|
27 -0.6201026211E-15
|
|
28 -0.1237313062E+00
|
|
29 -0.1775441487E+00
|
|
30 0.3759792415E-15
|
|
31 -0.1688903648E-15
|
|
32 -0.9807668213E-15
|
|
33 0.8894907547E-14
|
|
34 -0.3823365221E+00
|
|
35 0.8309601120E-15
|
|
36 -0.6946923228E-15
|
|
37 0.4518655233E+00
|
|
38 0.3548966651E-14
|
|
39 0.4701616945E-14
|
|
40 0.1761076572E-16
|
|
41 -0.4079065264E-15
|
|
42 0.3902959347E-15
|
|
43 0.1237313062E+00
|
|
44 -0.1775441487E+00
|
|
45 -0.1230268920E-14
|
|
46 0.5706237965E-15
|
|
47 -0.4365006752E-15
|
|
48 -0.7167686031E-14
|
|
49 0.2425492799E+00
|
|
50 -0.1351870284E-14
|
|
51 -0.1361729204E-15
|
|
52 -0.1601051790E+00
|
|
53 0.2441688790E-14
|
|
54 0.1427678863E-14
|
|
55 0.3954355493E-15
|
|
56 -0.3640001668E-15
|
|
57 -0.3143507359E-16
|
|
58 0.1088613645E+00
|
|
59 0.1900737185E+00
|
|
60 -0.6229399351E-15
|
|
61 -0.1353723308E-15
|
|
62 0.1123920989E-14
|
|
63 -0.9385589749E-14
|
|
64 0.2425492799E+00
|
|
65 0.6191831419E-16
|
|
66 -0.6648157173E-15
|
|
67 -0.1601051790E+00
|
|
68 -0.1629608351E-14
|
|
69 0.3637377027E-14
|
|
70 -0.4050086122E-16
|
|
71 0.4797474920E-15
|
|
72 -0.4392467956E-15
|
|
73 -0.1088613645E+00
|
|
74 0.1900737185E+00
|
|
75 -0.7391752447E-15
|
|
76 -0.8174109289E-15
|
|
77 -0.4716134801E-14
|
|
78 0.9010538756E-14
|
|
79 0.6049777373E+00
|
|
80 -0.4409953950E-15
|
|
81 -0.7810998241E-16
|
|
82 -0.8457986269E+00
|
|
83 0.3187005548E-15
|
|
84 -0.2141983567E-14
|
|
85 -0.1157222469E-16
|
|
86 0.3501829045E-15
|
|
87 -0.3386102224E-15
|
|
88 0.2073047047E-13
|
|
89 -0.4777555150E-01
|
|
90 0.1998031553E-15
|
|
91 -0.1928640658E-14
|
|
92 -0.5661772802E-15
|
|
93 -0.1798321830E+00
|
|
94 -0.1672662940E-15
|
|
95 -0.2227708771E-15
|
|
96 0.1964571301E-17
|
|
97 0.2836110129E-14
|
|
98 0.8044333485E-02
|
|
99 -0.3460432350E-15
|
|
100 0.5083573949E-16
|
|
101 0.7311778473E-15
|
|
102 0.1381036380E-14
|
|
103 0.8044333485E-02
|
|
104 0.4123645147E-15
|
|
105 -0.4807593386E-15
|
|
106 0.1215368341E-14
|
|
107 0.5065499170E-15
|
|
108 0.9563827755E-01
|
|
109 -0.4640382346E-15
|
|
110 -0.9928901898E-15
|
|
111 0.9143601803E-15
|
|
112 -0.5852741480E-15
|
|
113 0.9563827755E-01
|
|
114 0.7047108129E-15
|
|
115 -0.4631883464E-15
|
|
Sym= 1
|
|
Ene= 1.04267662446260
|
|
Spin= Alpha
|
|
Occup= 3.276841441058900E-003
|
|
1 0.2227456995E-12
|
|
2 0.9494570921E-12
|
|
3 -0.5584451930E-12
|
|
4 -0.3592820018E-15
|
|
5 -0.6438609237E+00
|
|
6 -0.3995376221E-12
|
|
7 -0.1243134868E-14
|
|
8 0.1047248220E-02
|
|
9 -0.1184813798E-11
|
|
10 -0.7540718945E-13
|
|
11 -0.2048201531E-12
|
|
12 0.2802277515E-12
|
|
13 0.1551526718E-14
|
|
14 0.1642196165E-15
|
|
15 0.1134552540E-01
|
|
16 0.1487324517E+00
|
|
17 0.7164154246E+00
|
|
18 -0.5129124508E+00
|
|
19 0.8485441355E-15
|
|
20 -0.4428860296E+00
|
|
21 -0.5600675399E-01
|
|
22 -0.1656152523E-14
|
|
23 0.5574222078E+00
|
|
24 -0.3847576412E+00
|
|
25 -0.1748149973E+00
|
|
26 -0.1035103846E+00
|
|
27 0.2783254660E+00
|
|
28 0.5698327439E-15
|
|
29 0.8505885624E-15
|
|
30 0.3106264433E+00
|
|
31 -0.1487324517E+00
|
|
32 -0.7164154246E+00
|
|
33 0.5129124508E+00
|
|
34 -0.1821500520E-14
|
|
35 -0.4428860296E+00
|
|
36 0.5600675399E-01
|
|
37 0.4245032501E-14
|
|
38 0.5574222078E+00
|
|
39 0.3847576412E+00
|
|
40 0.1748149973E+00
|
|
41 0.1035103846E+00
|
|
42 -0.2783254660E+00
|
|
43 0.1559422086E-14
|
|
44 0.3236328568E-15
|
|
45 0.3106264433E+00
|
|
46 0.1003075334E+00
|
|
47 0.4783539349E+00
|
|
48 -0.3654650634E+00
|
|
49 -0.1646811783E-14
|
|
50 -0.3501797402E+00
|
|
51 0.9528977385E-01
|
|
52 0.1515195721E-14
|
|
53 0.4610223646E+00
|
|
54 0.1776037078E+00
|
|
55 -0.1701373930E+00
|
|
56 -0.1009913832E-01
|
|
57 0.1802363393E+00
|
|
58 -0.9810646767E-15
|
|
59 0.3768509879E-15
|
|
60 -0.2985090524E+00
|
|
61 -0.1003075334E+00
|
|
62 -0.4783539349E+00
|
|
63 0.3654650634E+00
|
|
64 0.2069108568E-14
|
|
65 -0.3501797402E+00
|
|
66 -0.9528977385E-01
|
|
67 -0.3342976689E-14
|
|
68 0.4610223646E+00
|
|
69 -0.1776037078E+00
|
|
70 0.1701373930E+00
|
|
71 0.1009913832E-01
|
|
72 -0.1802363393E+00
|
|
73 -0.8453201954E-15
|
|
74 0.4181981442E-15
|
|
75 -0.2985090524E+00
|
|
76 -0.2433827517E-12
|
|
77 -0.9395887407E-12
|
|
78 0.1790596252E-11
|
|
79 0.8039049953E-15
|
|
80 -0.5686127590E+00
|
|
81 -0.6262807513E-14
|
|
82 -0.5877335774E-15
|
|
83 0.2078291682E+00
|
|
84 0.4154921271E-12
|
|
85 -0.1427625536E-13
|
|
86 -0.1340257398E-13
|
|
87 0.2767899691E-13
|
|
88 -0.6731718333E-15
|
|
89 0.2215140191E-14
|
|
90 -0.8419979731E-01
|
|
91 -0.6308252142E-12
|
|
92 -0.1590177986E-11
|
|
93 0.6022742217E-15
|
|
94 -0.1380769391E-01
|
|
95 -0.8711059801E-12
|
|
96 -0.2078766306E+00
|
|
97 0.1207507204E+00
|
|
98 0.2852631959E-15
|
|
99 0.4310835974E-01
|
|
100 -0.3222429404E-01
|
|
101 0.2078766306E+00
|
|
102 -0.1207507204E+00
|
|
103 -0.6198303274E-15
|
|
104 0.4310835973E-01
|
|
105 0.3222429404E-01
|
|
106 -0.1313133232E+00
|
|
107 0.7176359332E-01
|
|
108 0.9867854764E-16
|
|
109 0.2860291590E-01
|
|
110 0.2881963499E-01
|
|
111 0.1313133232E+00
|
|
112 -0.7176359332E-01
|
|
113 -0.1417087120E-15
|
|
114 0.2860291590E-01
|
|
115 -0.2881963499E-01
|
|
Sym= 1
|
|
Ene= 0.686310839199011
|
|
Spin= Alpha
|
|
Occup= 2.994982694727670E-003
|
|
1 -0.4961634060E-15
|
|
2 -0.1023686781E-14
|
|
3 -0.1314861322E-14
|
|
4 0.2582145004E-14
|
|
5 0.6411628134E-15
|
|
6 0.2133284963E-15
|
|
7 -0.4162301322E-14
|
|
8 -0.2097775626E-14
|
|
9 -0.3726271497E-14
|
|
10 -0.2250575390E-15
|
|
11 0.3887144906E-15
|
|
12 -0.1636559326E-15
|
|
13 0.6461902128E-01
|
|
14 0.4578007014E-16
|
|
15 0.1480987582E-15
|
|
16 -0.3426986893E-16
|
|
17 -0.1245131445E-14
|
|
18 0.3933811681E-14
|
|
19 -0.7375631687E+00
|
|
20 -0.8276557682E-15
|
|
21 0.9763764981E-15
|
|
22 0.8664712133E+00
|
|
23 -0.3220770706E-14
|
|
24 0.5306880751E-15
|
|
25 0.6652791261E-15
|
|
26 -0.2054709383E-15
|
|
27 -0.4598079897E-15
|
|
28 -0.1577580378E+00
|
|
29 0.1168938455E+00
|
|
30 0.1632801360E-16
|
|
31 -0.1605034075E-14
|
|
32 -0.4488371429E-15
|
|
33 0.2961888412E-14
|
|
34 0.7375631687E+00
|
|
35 0.9405371020E-15
|
|
36 -0.8084635292E-15
|
|
37 -0.8664712133E+00
|
|
38 0.1865234674E-14
|
|
39 0.4198453204E-14
|
|
40 0.8770023093E-15
|
|
41 -0.1276260155E-15
|
|
42 -0.7493762860E-15
|
|
43 -0.1577580378E+00
|
|
44 -0.1168938455E+00
|
|
45 -0.5561602437E-15
|
|
46 -0.3744889800E-15
|
|
47 -0.9809033786E-15
|
|
48 -0.3764959409E-14
|
|
49 -0.4223309424E+00
|
|
50 -0.3200188352E-16
|
|
51 -0.9824221782E-16
|
|
52 0.4194012831E+00
|
|
53 0.2885487956E-14
|
|
54 -0.1860632219E-15
|
|
55 0.2279356595E-15
|
|
56 -0.7985975595E-16
|
|
57 -0.1480758243E-15
|
|
58 -0.2891788389E+00
|
|
59 -0.1950441520E+00
|
|
60 0.2042031379E-15
|
|
61 0.1138098669E-15
|
|
62 0.8228857551E-15
|
|
63 -0.5039811018E-14
|
|
64 0.4223309424E+00
|
|
65 0.9408475202E-15
|
|
66 -0.2592169575E-15
|
|
67 -0.4194012831E+00
|
|
68 -0.1580964980E-14
|
|
69 0.2109703270E-14
|
|
70 0.3720509567E-15
|
|
71 -0.9533875372E-15
|
|
72 0.5813366366E-15
|
|
73 -0.2891788389E+00
|
|
74 0.1950441520E+00
|
|
75 -0.7759701084E-16
|
|
76 -0.4276454276E-15
|
|
77 -0.1875702139E-14
|
|
78 0.6162484440E-14
|
|
79 -0.3468710719E-14
|
|
80 -0.4868101309E-15
|
|
81 0.1929976708E-15
|
|
82 0.3580427085E-14
|
|
83 0.2072677046E-14
|
|
84 -0.1937815827E-14
|
|
85 -0.1173121009E-15
|
|
86 -0.3220660242E-16
|
|
87 0.1495189718E-15
|
|
88 0.8503705401E-01
|
|
89 0.1759456495E-14
|
|
90 -0.1738489804E-15
|
|
91 -0.1026376951E-14
|
|
92 -0.5954262537E-15
|
|
93 0.4763472595E-15
|
|
94 0.1012655639E-15
|
|
95 0.1885115877E-15
|
|
96 0.2092456575E-14
|
|
97 -0.7287966779E-16
|
|
98 -0.5023595344E-01
|
|
99 -0.5550679014E-15
|
|
100 0.1018679087E-15
|
|
101 0.2084999397E-14
|
|
102 -0.4580338426E-15
|
|
103 0.5023595344E-01
|
|
104 0.8649837007E-15
|
|
105 -0.9559300093E-16
|
|
106 -0.5469934031E-15
|
|
107 0.2411324796E-15
|
|
108 -0.1358238141E+00
|
|
109 -0.2528877239E-15
|
|
110 -0.7499346840E-15
|
|
111 0.5825409999E-15
|
|
112 -0.7052442699E-15
|
|
113 0.1358238141E+00
|
|
114 0.4264998253E-15
|
|
115 -0.3144837013E-15
|
|
Sym= 1
|
|
Ene= 0.748914797264144
|
|
Spin= Alpha
|
|
Occup= 2.621545425163930E-003
|
|
1 0.1440018502E-15
|
|
2 0.2399492503E-14
|
|
3 -0.5776480822E-14
|
|
4 0.1041984930E+01
|
|
5 -0.9858252130E-15
|
|
6 -0.3346672426E-15
|
|
7 -0.1245170689E+01
|
|
8 -0.2895333893E-14
|
|
9 -0.2795404282E-14
|
|
10 -0.2504136064E-15
|
|
11 -0.2687337869E-15
|
|
12 0.5191479065E-15
|
|
13 0.3778513171E-14
|
|
14 0.2123047807E+00
|
|
15 -0.1299023404E-15
|
|
16 0.6661953360E-15
|
|
17 0.6000377946E-15
|
|
18 0.1243804889E-14
|
|
19 -0.3370131521E+00
|
|
20 -0.6973458718E-15
|
|
21 -0.2199333066E-15
|
|
22 0.4154336710E+00
|
|
23 -0.3283466263E-14
|
|
24 -0.2396394141E-14
|
|
25 0.4693953910E-15
|
|
26 -0.6301354720E-15
|
|
27 0.1607396235E-15
|
|
28 0.2934858507E+00
|
|
29 0.6770055421E-01
|
|
30 0.1623175980E-14
|
|
31 -0.4525944508E-15
|
|
32 0.1818454846E-14
|
|
33 -0.2010996016E-14
|
|
34 -0.3370131521E+00
|
|
35 0.7629775598E-15
|
|
36 0.1353559519E-14
|
|
37 0.4154336710E+00
|
|
38 0.7610349017E-15
|
|
39 0.2377160259E-14
|
|
40 0.7969890385E-15
|
|
41 -0.5484894399E-15
|
|
42 -0.2484998441E-15
|
|
43 -0.2934858507E+00
|
|
44 0.6770055421E-01
|
|
45 0.4189066921E-16
|
|
46 -0.2475603381E-15
|
|
47 -0.9888346932E-15
|
|
48 0.2134574540E-14
|
|
49 -0.4019031259E+00
|
|
50 -0.4788499924E-15
|
|
51 0.1196355303E-15
|
|
52 0.4790012505E+00
|
|
53 0.2962770411E-15
|
|
54 -0.1081968969E-14
|
|
55 -0.4455500919E-15
|
|
56 0.6487608807E-15
|
|
57 -0.2032114080E-15
|
|
58 0.4793360370E-01
|
|
59 -0.1130886110E+00
|
|
60 -0.2899333820E-15
|
|
61 0.1909393458E-15
|
|
62 0.1665816542E-15
|
|
63 -0.5562011867E-15
|
|
64 -0.4019031259E+00
|
|
65 0.2011013030E-15
|
|
66 0.7656484913E-15
|
|
67 0.4790012505E+00
|
|
68 0.1258290263E-14
|
|
69 0.3974725056E-15
|
|
70 0.1686997353E-15
|
|
71 0.6481408189E-15
|
|
72 -0.8168398626E-15
|
|
73 -0.4793360370E-01
|
|
74 -0.1130886110E+00
|
|
75 -0.4833862090E-15
|
|
76 -0.2312692095E-15
|
|
77 0.9477698905E-15
|
|
78 -0.2672633588E-14
|
|
79 0.3083344287E+00
|
|
80 -0.8675274475E-15
|
|
81 -0.2362875417E-15
|
|
82 -0.4632678817E+00
|
|
83 0.1860654412E-14
|
|
84 0.1291043072E-14
|
|
85 0.1777795263E-15
|
|
86 0.3345671826E-15
|
|
87 -0.5123464172E-15
|
|
88 -0.1004032715E-13
|
|
89 -0.3944728154E+00
|
|
90 -0.1233497855E-15
|
|
91 -0.5469595542E-15
|
|
92 -0.8764705433E-15
|
|
93 -0.1064912394E+00
|
|
94 0.2418291832E-15
|
|
95 -0.4333491129E-15
|
|
96 0.2446854965E-14
|
|
97 0.8451431423E-16
|
|
98 0.9833234445E-01
|
|
99 -0.2536251079E-15
|
|
100 0.5313496780E-15
|
|
101 0.2105959541E-14
|
|
102 0.2666887394E-15
|
|
103 0.9833234445E-01
|
|
104 0.5861410681E-15
|
|
105 0.1782200040E-15
|
|
106 0.2214862201E-15
|
|
107 -0.2039700929E-16
|
|
108 0.1583351736E-01
|
|
109 -0.1411006239E-15
|
|
110 0.1317523208E-15
|
|
111 0.1086838577E-14
|
|
112 -0.3975654825E-15
|
|
113 0.1583351736E-01
|
|
114 -0.8849850301E-16
|
|
115 0.2417769020E-16
|
|
Sym= 1
|
|
Ene= 0.743922329661525
|
|
Spin= Alpha
|
|
Occup= 2.574224663685330E-003
|
|
1 0.2550284929E-16
|
|
2 0.8178659340E-15
|
|
3 -0.7243457837E-14
|
|
4 -0.7265330869E-13
|
|
5 -0.4579851558E-15
|
|
6 0.1181239291E-15
|
|
7 0.9783368294E-13
|
|
8 0.1772176532E-14
|
|
9 -0.3691697693E-14
|
|
10 0.8968902632E-16
|
|
11 0.4147328650E-16
|
|
12 -0.1311620651E-15
|
|
13 0.2151491485E+00
|
|
14 -0.1192519722E-13
|
|
15 -0.1289795177E-15
|
|
16 -0.2921919967E-15
|
|
17 -0.1844926226E-14
|
|
18 0.6758010525E-14
|
|
19 -0.4505704799E+00
|
|
20 -0.1535873443E-14
|
|
21 0.1065383753E-14
|
|
22 0.5164143572E+00
|
|
23 -0.3205112870E-15
|
|
24 0.1664852147E-14
|
|
25 -0.7351080657E-16
|
|
26 -0.2023434602E-15
|
|
27 0.2758540654E-15
|
|
28 0.2074356650E+00
|
|
29 -0.2562769625E+00
|
|
30 0.4997160496E-15
|
|
31 -0.6239246398E-15
|
|
32 -0.2590186968E-14
|
|
33 0.8619346373E-14
|
|
34 0.4505704799E+00
|
|
35 0.2308169447E-15
|
|
36 0.3469068073E-15
|
|
37 -0.5164143572E+00
|
|
38 0.4144269161E-14
|
|
39 0.7411399965E-15
|
|
40 -0.1866537905E-15
|
|
41 0.1935833782E-15
|
|
42 -0.6929641850E-17
|
|
43 0.2074356650E+00
|
|
44 0.2562769625E+00
|
|
45 0.1533886182E-15
|
|
46 -0.5238140208E-16
|
|
47 0.5106958823E-16
|
|
48 -0.2577055892E-14
|
|
49 0.7973802508E+00
|
|
50 -0.3918703962E-15
|
|
51 0.1537405700E-14
|
|
52 -0.9341004435E+00
|
|
53 -0.4512032562E-15
|
|
54 0.1108607815E-14
|
|
55 0.6989638434E-16
|
|
56 0.6556163856E-15
|
|
57 -0.7255123714E-15
|
|
58 -0.9097066858E-01
|
|
59 -0.2147984792E+00
|
|
60 -0.9023699942E-15
|
|
61 0.3217679010E-15
|
|
62 0.3806336935E-15
|
|
63 -0.4067964507E-14
|
|
64 -0.7973802508E+00
|
|
65 0.5477052722E-15
|
|
66 -0.2134754393E-16
|
|
67 0.9341004435E+00
|
|
68 -0.1281261317E-14
|
|
69 0.9528187260E-15
|
|
70 -0.8144240386E-16
|
|
71 0.4827989064E-15
|
|
72 -0.4013564398E-15
|
|
73 -0.9097066858E-01
|
|
74 0.2147984792E+00
|
|
75 0.9612616442E-15
|
|
76 -0.3673710730E-15
|
|
77 -0.7939379325E-15
|
|
78 0.5483507209E-16
|
|
79 -0.3020308740E-13
|
|
80 0.2989042463E-15
|
|
81 0.7094601074E-15
|
|
82 0.3146164780E-13
|
|
83 -0.1538562231E-14
|
|
84 -0.3351561164E-15
|
|
85 0.1820627631E-15
|
|
86 -0.4980885122E-15
|
|
87 0.3160256923E-15
|
|
88 -0.2619159281E+00
|
|
89 0.3419630618E-13
|
|
90 -0.3783400504E-16
|
|
91 0.5867918437E-15
|
|
92 -0.1217003974E-14
|
|
93 0.4018131427E-14
|
|
94 -0.1015563855E-15
|
|
95 0.1608686992E-15
|
|
96 0.4224506987E-16
|
|
97 0.4925992001E-15
|
|
98 0.1307629491E+00
|
|
99 -0.4245139184E-15
|
|
100 0.8838705034E-16
|
|
101 0.5495531243E-15
|
|
102 0.1409171084E-14
|
|
103 -0.1307629491E+00
|
|
104 0.4054278551E-15
|
|
105 0.2750820555E-15
|
|
106 0.5502597580E-15
|
|
107 0.3075212914E-15
|
|
108 -0.9930544177E-01
|
|
109 -0.4246540136E-15
|
|
110 0.3676669341E-15
|
|
111 0.7526900591E-15
|
|
112 -0.8197982572E-15
|
|
113 0.9930544177E-01
|
|
114 0.6255751125E-15
|
|
115 0.1946407973E-15
|
|
Sym= 1
|
|
Ene= 0.856293916327555
|
|
Spin= Alpha
|
|
Occup= 2.228727221235870E-003
|
|
1 -0.8745177322E-15
|
|
2 -0.1509579654E-14
|
|
3 0.8935876043E-14
|
|
4 0.2597954656E+00
|
|
5 0.3213444137E-15
|
|
6 -0.7498938681E-15
|
|
7 -0.3298365501E+00
|
|
8 -0.6611089124E-15
|
|
9 0.5506612113E-14
|
|
10 0.1078191878E-15
|
|
11 -0.8912971429E-15
|
|
12 0.7834779495E-15
|
|
13 -0.2928043973E-14
|
|
14 0.2866900903E+00
|
|
15 0.2892997447E-15
|
|
16 0.1451923892E-15
|
|
17 0.9775325944E-15
|
|
18 -0.6172792374E-14
|
|
19 -0.3768596297E+00
|
|
20 0.1308100971E-14
|
|
21 -0.5254291498E-15
|
|
22 0.5027508512E+00
|
|
23 0.2069500941E-14
|
|
24 -0.1760027232E-14
|
|
25 0.2034799982E-15
|
|
26 -0.1988855408E-15
|
|
27 -0.4594488083E-17
|
|
28 0.2174892838E+00
|
|
29 -0.1287505737E+00
|
|
30 0.3632863663E-15
|
|
31 0.8249461533E-15
|
|
32 0.1524198544E-14
|
|
33 -0.7476732996E-14
|
|
34 -0.3768596297E+00
|
|
35 0.8155322440E-15
|
|
36 -0.7620903571E-15
|
|
37 0.5027508512E+00
|
|
38 -0.6632188716E-14
|
|
39 -0.1680366670E-14
|
|
40 -0.7601065370E-15
|
|
41 0.5966499678E-15
|
|
42 0.1634571360E-15
|
|
43 -0.2174892838E+00
|
|
44 -0.1287505737E+00
|
|
45 -0.4896273981E-15
|
|
46 -0.3237626326E-15
|
|
47 0.3046681631E-15
|
|
48 0.3992640252E-14
|
|
49 0.4953447489E+00
|
|
50 -0.1425226823E-14
|
|
51 -0.5055851964E-15
|
|
52 -0.6806333620E+00
|
|
53 -0.1589529526E-14
|
|
54 -0.2194956059E-14
|
|
55 0.3924850440E-15
|
|
56 -0.4613766668E-15
|
|
57 0.6889226261E-16
|
|
58 -0.1953321316E+00
|
|
59 -0.1509844519E+00
|
|
60 -0.8293668588E-15
|
|
61 0.7094002288E-15
|
|
62 0.2458079131E-14
|
|
63 0.3171925737E-14
|
|
64 0.4953447489E+00
|
|
65 0.7446654766E-15
|
|
66 -0.9781078306E-15
|
|
67 -0.6806333620E+00
|
|
68 0.2060986875E-15
|
|
69 -0.4487081297E-15
|
|
70 -0.4558840935E-15
|
|
71 0.2711483152E-16
|
|
72 0.4287696751E-15
|
|
73 0.1953321316E+00
|
|
74 -0.1509844519E+00
|
|
75 0.1034683467E-14
|
|
76 0.1072314539E-14
|
|
77 -0.1062047732E-15
|
|
78 -0.3280061541E-14
|
|
79 -0.3682821164E+00
|
|
80 0.2051518278E-15
|
|
81 0.2931507076E-15
|
|
82 0.6318410554E+00
|
|
83 0.4294203248E-15
|
|
84 0.1358949935E-14
|
|
85 0.3427961949E-15
|
|
86 -0.6925090324E-15
|
|
87 0.3497132780E-15
|
|
88 -0.2599123360E-14
|
|
89 0.4977625017E+00
|
|
90 -0.3062479437E-16
|
|
91 -0.7240083257E-15
|
|
92 0.1828987278E-14
|
|
93 -0.1582497240E+00
|
|
94 -0.5806109548E-16
|
|
95 -0.4537577285E-15
|
|
96 -0.8368106726E-15
|
|
97 -0.9778103829E-15
|
|
98 0.1486525743E+00
|
|
99 -0.1669783999E-15
|
|
100 0.7966348926E-16
|
|
101 -0.5000410328E-15
|
|
102 -0.2037121789E-14
|
|
103 0.1486525743E+00
|
|
104 0.3147196496E-16
|
|
105 -0.4697199110E-15
|
|
106 0.2649450282E-14
|
|
107 -0.1367067444E-14
|
|
108 -0.1835517965E+00
|
|
109 -0.1353007607E-15
|
|
110 0.3928433348E-16
|
|
111 0.8619509806E-15
|
|
112 -0.1384900047E-14
|
|
113 -0.1835517965E+00
|
|
114 0.1979411911E-15
|
|
115 0.4074148066E-15
|
|
Sym= 1
|
|
Ene= 1.07020135103651
|
|
Spin= Alpha
|
|
Occup= 2.199687838181520E-003
|
|
1 0.2289514995E-12
|
|
2 0.9189746397E-12
|
|
3 -0.2996914340E-11
|
|
4 -0.8273888696E-16
|
|
5 0.4063170928E+00
|
|
6 -0.6041632828E-12
|
|
7 -0.1207654006E-14
|
|
8 -0.6541395061E+00
|
|
9 -0.2522257848E-11
|
|
10 0.2872206723E-13
|
|
11 -0.6879199609E-12
|
|
12 0.6591981406E-12
|
|
13 -0.1271531683E-14
|
|
14 -0.3629808262E-15
|
|
15 0.3972526780E+00
|
|
16 -0.2058385487E+00
|
|
17 -0.9307590811E+00
|
|
18 0.1241997834E+01
|
|
19 0.3330551352E-15
|
|
20 0.3679137829E+00
|
|
21 -0.1567735805E+00
|
|
22 0.4297111458E-15
|
|
23 0.2738268786E+00
|
|
24 -0.2886011330E-01
|
|
25 0.2787103824E+00
|
|
26 -0.2348926646E+00
|
|
27 -0.4381768516E-01
|
|
28 -0.4930944631E-15
|
|
29 0.3321718216E-16
|
|
30 0.2166767503E+00
|
|
31 0.2058385487E+00
|
|
32 0.9307590811E+00
|
|
33 -0.1241997834E+01
|
|
34 0.1867789365E-15
|
|
35 0.3679137829E+00
|
|
36 0.1567735805E+00
|
|
37 -0.1343307678E-15
|
|
38 0.2738268786E+00
|
|
39 0.2886011330E-01
|
|
40 -0.2787103824E+00
|
|
41 0.2348926646E+00
|
|
42 0.4381768516E-01
|
|
43 0.4553345264E-16
|
|
44 0.5910390840E-15
|
|
45 0.2166767503E+00
|
|
46 0.9904423184E-01
|
|
47 0.4598310216E+00
|
|
48 -0.6561950036E+00
|
|
49 -0.5502730921E-15
|
|
50 -0.1038530843E+00
|
|
51 -0.3144759752E+00
|
|
52 0.7293608442E-15
|
|
53 -0.5777183740E+00
|
|
54 0.1604188424E+00
|
|
55 -0.1554807013E+00
|
|
56 -0.3898182439E-01
|
|
57 0.1944624797E+00
|
|
58 0.2799002211E-15
|
|
59 -0.6191598615E-15
|
|
60 0.2146377394E+00
|
|
61 -0.9904423184E-01
|
|
62 -0.4598310216E+00
|
|
63 0.6561950036E+00
|
|
64 -0.1399705133E-14
|
|
65 -0.1038530843E+00
|
|
66 0.3144759752E+00
|
|
67 0.1433560947E-14
|
|
68 -0.5777183740E+00
|
|
69 -0.1604188424E+00
|
|
70 0.1554807013E+00
|
|
71 0.3898182439E-01
|
|
72 -0.1944624797E+00
|
|
73 -0.1189323323E-15
|
|
74 0.6591423373E-15
|
|
75 0.2146377394E+00
|
|
76 -0.1575900704E-12
|
|
77 -0.5715550830E-12
|
|
78 0.2022703869E-11
|
|
79 -0.4498255136E-15
|
|
80 0.1109973414E+00
|
|
81 -0.2210426834E-13
|
|
82 -0.1436264052E-15
|
|
83 -0.1831681395E-01
|
|
84 -0.7183474161E-12
|
|
85 -0.8434358984E-13
|
|
86 0.1459851732E-12
|
|
87 -0.6164144320E-13
|
|
88 -0.1557743783E-15
|
|
89 0.1672744470E-15
|
|
90 0.5826788942E-01
|
|
91 -0.1092174377E-11
|
|
92 -0.1165534517E-11
|
|
93 0.4223321048E-15
|
|
94 -0.1752930325E+00
|
|
95 -0.8385246151E-12
|
|
96 -0.4961029575E+00
|
|
97 0.3849451932E+00
|
|
98 0.1735628737E-15
|
|
99 0.9014989863E-01
|
|
100 -0.2640175824E-01
|
|
101 0.4961029575E+00
|
|
102 -0.3849451932E+00
|
|
103 -0.3359624213E-15
|
|
104 0.9014989863E-01
|
|
105 0.2640175824E-01
|
|
106 0.7094331805E+00
|
|
107 -0.4364482346E+00
|
|
108 0.3618126249E-15
|
|
109 -0.1496025801E+00
|
|
110 0.6781112320E-02
|
|
111 -0.7094331805E+00
|
|
112 0.4364482346E+00
|
|
113 -0.1480985109E-15
|
|
114 -0.1496025801E+00
|
|
115 -0.6781112320E-02
|
|
Sym= 1
|
|
Ene= 1.43124163377712
|
|
Spin= Alpha
|
|
Occup= 2.172991063967220E-003
|
|
1 -0.2727114226E+00
|
|
2 -0.1234293785E+01
|
|
3 0.1718588002E+01
|
|
4 0.3464444584E-15
|
|
5 0.2162960057E-12
|
|
6 -0.5165966725E+00
|
|
7 -0.3197954444E-15
|
|
8 0.1012422603E-11
|
|
9 -0.3290510897E+00
|
|
10 0.3460221454E+00
|
|
11 0.5353574568E-01
|
|
12 -0.3995576490E+00
|
|
13 -0.3482754625E-15
|
|
14 0.5451608340E-15
|
|
15 -0.1073876843E-12
|
|
16 0.1046445776E+00
|
|
17 0.4786467542E+00
|
|
18 -0.5121850024E+00
|
|
19 -0.1665245650E-14
|
|
20 -0.3402529027E+00
|
|
21 -0.1369989005E+00
|
|
22 0.2065558242E-14
|
|
23 0.3901063401E-01
|
|
24 0.6521122292E+00
|
|
25 -0.1575577686E+00
|
|
26 0.3459914267E+00
|
|
27 -0.1884334109E+00
|
|
28 -0.7799743545E-15
|
|
29 -0.4440628590E-15
|
|
30 0.7841945016E-02
|
|
31 0.1046445776E+00
|
|
32 0.4786467542E+00
|
|
33 -0.5121850024E+00
|
|
34 0.2144616690E-14
|
|
35 0.3402529027E+00
|
|
36 -0.1369989005E+00
|
|
37 -0.2577279525E-14
|
|
38 -0.3901063401E-01
|
|
39 0.6521122292E+00
|
|
40 -0.1575577686E+00
|
|
41 0.3459914267E+00
|
|
42 -0.1884334109E+00
|
|
43 -0.9594097362E-15
|
|
44 0.5339425735E-15
|
|
45 -0.7841945017E-02
|
|
46 0.5704463264E-01
|
|
47 0.2524175860E+00
|
|
48 -0.5894232403E+00
|
|
49 0.1271788976E-14
|
|
50 -0.1204405281E+00
|
|
51 -0.1327043360E+00
|
|
52 -0.1213475552E-14
|
|
53 0.1539579886E-01
|
|
54 0.8640131761E-01
|
|
55 -0.9472278893E-01
|
|
56 0.1464182457E+00
|
|
57 -0.5169588657E-01
|
|
58 0.7669241872E-15
|
|
59 -0.1511644119E-15
|
|
60 -0.1047917318E+00
|
|
61 0.5704463264E-01
|
|
62 0.2524175860E+00
|
|
63 -0.5894232403E+00
|
|
64 0.9893456700E-15
|
|
65 0.1204405281E+00
|
|
66 -0.1327043360E+00
|
|
67 -0.1143060561E-14
|
|
68 -0.1539579886E-01
|
|
69 0.8640131762E-01
|
|
70 -0.9472278893E-01
|
|
71 0.1464182457E+00
|
|
72 -0.5169588657E-01
|
|
73 0.7713172275E-15
|
|
74 0.1515781830E-15
|
|
75 0.1047917318E+00
|
|
76 -0.1446324642E+00
|
|
77 -0.6537967949E+00
|
|
78 0.6758220578E+00
|
|
79 -0.3233170864E-15
|
|
80 -0.2472730083E-12
|
|
81 0.1162804962E+00
|
|
82 0.1370804252E-14
|
|
83 0.2138592911E-11
|
|
84 0.3470642439E-01
|
|
85 0.2606520395E+00
|
|
86 0.1324064120E+00
|
|
87 -0.3930582449E+00
|
|
88 0.9602566971E-15
|
|
89 -0.7579648549E-15
|
|
90 -0.1055517922E-12
|
|
91 -0.7994726166E+00
|
|
92 0.5811782373E+00
|
|
93 0.2190080753E-15
|
|
94 -0.3297484899E-12
|
|
95 -0.1409698547E+00
|
|
96 0.4885668653E+00
|
|
97 -0.3373762808E+00
|
|
98 0.5547847122E-15
|
|
99 -0.2081197926E-01
|
|
100 0.1396839922E+00
|
|
101 0.4885668653E+00
|
|
102 -0.3373762808E+00
|
|
103 -0.7475786035E-15
|
|
104 0.2081197926E-01
|
|
105 0.1396839922E+00
|
|
106 0.3181018924E+00
|
|
107 -0.2434136583E+00
|
|
108 -0.5275924948E-15
|
|
109 0.5557946787E-04
|
|
110 -0.1136993445E+00
|
|
111 0.3181018924E+00
|
|
112 -0.2434136583E+00
|
|
113 -0.4281625378E-15
|
|
114 -0.5557946807E-04
|
|
115 -0.1136993445E+00
|
|
Sym= 1
|
|
Ene= 1.33955226193636
|
|
Spin= Alpha
|
|
Occup= 2.064947724580730E-003
|
|
1 0.8912727835E-01
|
|
2 0.4020717404E+00
|
|
3 -0.1382926941E+00
|
|
4 0.3329115986E-15
|
|
5 0.9905234539E-13
|
|
6 0.1001699362E+00
|
|
7 -0.9821244545E-15
|
|
8 -0.4258720909E-12
|
|
9 0.1700520254E+00
|
|
10 -0.2074325825E+00
|
|
11 -0.9774311261E-01
|
|
12 0.3051757297E+00
|
|
13 0.1035317850E-15
|
|
14 -0.1933888167E-15
|
|
15 -0.1110847412E-12
|
|
16 0.8972074129E-01
|
|
17 0.3960038590E+00
|
|
18 -0.7914438016E+00
|
|
19 -0.2849218365E-15
|
|
20 0.1630183800E+00
|
|
21 0.4844559332E+00
|
|
22 0.1028511875E-14
|
|
23 0.1766161829E-01
|
|
24 -0.8158848390E+00
|
|
25 -0.1559433170E+00
|
|
26 -0.1528434074E+00
|
|
27 0.3087867787E+00
|
|
28 -0.2447803768E-15
|
|
29 -0.1318747236E-15
|
|
30 -0.2963089859E+00
|
|
31 0.8972074129E-01
|
|
32 0.3960038590E+00
|
|
33 -0.7914438016E+00
|
|
34 0.7246121587E-15
|
|
35 -0.1630183800E+00
|
|
36 0.4844559332E+00
|
|
37 0.1784576771E-15
|
|
38 -0.1766161829E-01
|
|
39 -0.8158848390E+00
|
|
40 -0.1559433170E+00
|
|
41 -0.1528434074E+00
|
|
42 0.3087867787E+00
|
|
43 -0.6595240288E-15
|
|
44 0.5671619575E-15
|
|
45 0.2963089859E+00
|
|
46 -0.1076736931E+00
|
|
47 -0.4627778332E+00
|
|
48 0.9204412724E+00
|
|
49 0.8749693965E-15
|
|
50 -0.1673144499E+00
|
|
51 0.5149966802E+00
|
|
52 -0.1455380431E-14
|
|
53 0.4697546381E-01
|
|
54 -0.7551404204E+00
|
|
55 -0.3565126952E-01
|
|
56 0.3758056252E+00
|
|
57 -0.3401543346E+00
|
|
58 0.1941902523E-15
|
|
59 -0.2270302187E-15
|
|
60 -0.3262093298E+00
|
|
61 -0.1076736931E+00
|
|
62 -0.4627778332E+00
|
|
63 0.9204412724E+00
|
|
64 -0.7934890308E-15
|
|
65 0.1673144499E+00
|
|
66 0.5149966802E+00
|
|
67 -0.4677098881E-15
|
|
68 -0.4697546381E-01
|
|
69 -0.7551404204E+00
|
|
70 -0.3565126952E-01
|
|
71 0.3758056252E+00
|
|
72 -0.3401543346E+00
|
|
73 0.5352965332E-16
|
|
74 0.5042250675E-15
|
|
75 0.3262093298E+00
|
|
76 -0.2724051913E+00
|
|
77 -0.1240289397E+01
|
|
78 0.9804144299E+00
|
|
79 -0.4716721164E-15
|
|
80 0.3120930745E-13
|
|
81 0.2198258781E+00
|
|
82 0.1394840603E-14
|
|
83 -0.2075816597E-12
|
|
84 0.2597876556E+00
|
|
85 0.1511446878E+00
|
|
86 0.8973331841E-01
|
|
87 -0.2408781932E+00
|
|
88 0.7382214435E-15
|
|
89 -0.5004534178E-15
|
|
90 -0.8843211404E-13
|
|
91 -0.4084911768E+00
|
|
92 0.2188745791E+00
|
|
93 0.5016985408E-15
|
|
94 -0.1513070313E-12
|
|
95 -0.5073535503E-01
|
|
96 -0.3626096614E+00
|
|
97 0.9258141081E-01
|
|
98 -0.5324910743E-15
|
|
99 -0.3428080640E-01
|
|
100 -0.1636594425E+00
|
|
101 -0.3626096614E+00
|
|
102 0.9258141081E-01
|
|
103 0.1033076398E-15
|
|
104 0.3428080640E-01
|
|
105 -0.1636594425E+00
|
|
106 0.8696987929E-01
|
|
107 0.5308486691E-01
|
|
108 -0.2062201156E-15
|
|
109 0.1076873891E+00
|
|
110 -0.1752063846E+00
|
|
111 0.8696987929E-01
|
|
112 0.5308486691E-01
|
|
113 0.4996654598E-15
|
|
114 -0.1076873891E+00
|
|
115 -0.1752063846E+00
|
|
Sym= 1
|
|
Ene= 1.23916257366192
|
|
Spin= Alpha
|
|
Occup= 2.015384285494880E-003
|
|
1 0.2269702472E-12
|
|
2 0.1013060141E-11
|
|
3 0.5966543144E-13
|
|
4 0.1987655975E-15
|
|
5 -0.7878827011E+00
|
|
6 -0.6693353351E-12
|
|
7 -0.1118555500E-14
|
|
8 0.1015668535E+01
|
|
9 -0.2117625996E-12
|
|
10 -0.2289580050E-12
|
|
11 -0.4274127836E-12
|
|
12 0.6563713617E-12
|
|
13 -0.5171724668E-16
|
|
14 -0.4200133001E-15
|
|
15 -0.5360631087E+00
|
|
16 0.8037391974E-01
|
|
17 0.3586049032E+00
|
|
18 -0.3109916628E+00
|
|
19 -0.8951176608E-15
|
|
20 -0.3241683867E+00
|
|
21 -0.4679535618E+00
|
|
22 0.1151450157E-14
|
|
23 0.5480058149E+00
|
|
24 0.6375889377E+00
|
|
25 -0.1024662958E+00
|
|
26 0.3876349209E+00
|
|
27 -0.2851685529E+00
|
|
28 -0.3213777813E-15
|
|
29 0.1071474228E-15
|
|
30 0.1244403265E+00
|
|
31 -0.8037391974E-01
|
|
32 -0.3586049032E+00
|
|
33 0.3109916628E+00
|
|
34 -0.3557591626E-15
|
|
35 -0.3241683867E+00
|
|
36 0.4679535618E+00
|
|
37 0.1159145738E-14
|
|
38 0.5480058149E+00
|
|
39 -0.6375889377E+00
|
|
40 0.1024662958E+00
|
|
41 -0.3876349209E+00
|
|
42 0.2851685529E+00
|
|
43 0.3014223118E-15
|
|
44 -0.2991793084E-16
|
|
45 0.1244403265E+00
|
|
46 0.1384635461E+00
|
|
47 0.6566667633E+00
|
|
48 -0.1104645699E+01
|
|
49 0.1549294806E-15
|
|
50 -0.2424822476E+00
|
|
51 -0.1530579916E+00
|
|
52 -0.8631910018E-15
|
|
53 0.1067294784E+00
|
|
54 0.1400857979E-01
|
|
55 -0.2434708519E+00
|
|
56 0.2318039809E+00
|
|
57 0.1166677001E-01
|
|
58 0.1564869078E-15
|
|
59 -0.8181656814E-17
|
|
60 0.1276306768E+00
|
|
61 -0.1384635461E+00
|
|
62 -0.6566667633E+00
|
|
63 0.1104645699E+01
|
|
64 0.5208264117E-15
|
|
65 -0.2424822476E+00
|
|
66 0.1530579916E+00
|
|
67 -0.1046503983E-14
|
|
68 0.1067294784E+00
|
|
69 -0.1400857980E-01
|
|
70 0.2434708519E+00
|
|
71 -0.2318039809E+00
|
|
72 -0.1166677001E-01
|
|
73 -0.9064302980E-16
|
|
74 -0.2993832315E-15
|
|
75 0.1276306768E+00
|
|
76 -0.2195906824E-12
|
|
77 -0.8628948345E-12
|
|
78 0.1533057209E-11
|
|
79 0.7834235304E-16
|
|
80 -0.3960540713E+00
|
|
81 0.2419623789E-14
|
|
82 0.7498396149E-15
|
|
83 0.7644411424E+00
|
|
84 0.6707906863E-12
|
|
85 0.8724623021E-14
|
|
86 0.1017873865E-12
|
|
87 -0.1105117660E-12
|
|
88 0.7086637106E-15
|
|
89 0.3256774078E-15
|
|
90 0.4597920992E+00
|
|
91 -0.8969592337E-12
|
|
92 -0.1365024793E-11
|
|
93 0.1472716848E-15
|
|
94 0.2029051874E+00
|
|
95 -0.1188069795E-11
|
|
96 -0.4894012326E+00
|
|
97 0.2544256433E+00
|
|
98 0.2459481525E-15
|
|
99 0.1412187440E+00
|
|
100 0.1152224784E+00
|
|
101 0.4894012326E+00
|
|
102 -0.2544256433E+00
|
|
103 0.2976862594E-16
|
|
104 0.1412187440E+00
|
|
105 -0.1152224784E+00
|
|
106 0.5019501365E-01
|
|
107 -0.1254467138E+00
|
|
108 -0.1576286525E-15
|
|
109 -0.6783871916E-02
|
|
110 -0.6325376711E-01
|
|
111 -0.5019501365E-01
|
|
112 0.1254467138E+00
|
|
113 0.7679873992E-16
|
|
114 -0.6783871915E-02
|
|
115 0.6325376711E-01
|
|
Sym= 1
|
|
Ene= 1.42655099049945
|
|
Spin= Alpha
|
|
Occup= 1.892197638832790E-003
|
|
1 -0.4354195242E-03
|
|
2 -0.2069759794E-01
|
|
3 -0.7825336803E+00
|
|
4 0.5492387354E-15
|
|
5 0.6914205027E-13
|
|
6 -0.1003736531E+00
|
|
7 0.3295052131E-15
|
|
8 0.1030304301E-11
|
|
9 -0.9820738529E+00
|
|
10 0.4300382521E-01
|
|
11 0.1289331640E+00
|
|
12 -0.1719369576E+00
|
|
13 -0.9440853962E-15
|
|
14 -0.8592174277E-15
|
|
15 0.2400692820E-13
|
|
16 0.6041590643E-01
|
|
17 0.2959941527E+00
|
|
18 0.3858186218E-01
|
|
19 -0.5363907343E-15
|
|
20 -0.8652424133E-01
|
|
21 0.2444625467E+00
|
|
22 0.7768949591E-15
|
|
23 -0.9326169504E+00
|
|
24 0.1319774864E+00
|
|
25 -0.1883165472E+00
|
|
26 0.8128291615E-01
|
|
27 0.1070336894E+00
|
|
28 -0.6657152828E-15
|
|
29 -0.1007362185E-14
|
|
30 -0.1815598060E+00
|
|
31 0.6041590643E-01
|
|
32 0.2959941527E+00
|
|
33 0.3858186219E-01
|
|
34 -0.7483656586E-15
|
|
35 0.8652424133E-01
|
|
36 0.2444625467E+00
|
|
37 -0.8239839341E-16
|
|
38 0.9326169504E+00
|
|
39 0.1319774864E+00
|
|
40 -0.1883165472E+00
|
|
41 0.8128291615E-01
|
|
42 0.1070336894E+00
|
|
43 -0.1028851654E-14
|
|
44 0.1212599447E-15
|
|
45 0.1815598059E+00
|
|
46 -0.1695510094E+00
|
|
47 -0.7556493494E+00
|
|
48 0.8533288675E+00
|
|
49 0.1441780474E-14
|
|
50 0.2419723174E+00
|
|
51 0.3281185706E+00
|
|
52 -0.2096575963E-14
|
|
53 0.5692271956E+00
|
|
54 0.6033912606E-03
|
|
55 0.2198716043E+00
|
|
56 -0.1113367269E+00
|
|
57 -0.1085347914E+00
|
|
58 -0.1006740652E-15
|
|
59 0.1099368732E-15
|
|
60 -0.2622938806E-01
|
|
61 -0.1695510094E+00
|
|
62 -0.7556493494E+00
|
|
63 0.8533288675E+00
|
|
64 0.1244183667E-16
|
|
65 -0.2419723174E+00
|
|
66 0.3281185706E+00
|
|
67 0.1812999317E-14
|
|
68 -0.5692271956E+00
|
|
69 0.6033912625E-03
|
|
70 0.2198716043E+00
|
|
71 -0.1113367269E+00
|
|
72 -0.1085347914E+00
|
|
73 0.3830600057E-16
|
|
74 0.3549144149E-15
|
|
75 0.2622938806E-01
|
|
76 0.1420466281E+00
|
|
77 0.6683863727E+00
|
|
78 -0.3995547924E+00
|
|
79 0.1091387208E-15
|
|
80 -0.1529204804E-12
|
|
81 -0.1124273279E+00
|
|
82 -0.1750895341E-15
|
|
83 0.1689754098E-11
|
|
84 -0.1529266074E+00
|
|
85 -0.3824171126E+00
|
|
86 -0.7402192178E-01
|
|
87 0.4564388837E+00
|
|
88 0.2438162553E-15
|
|
89 -0.6478657822E-15
|
|
90 -0.1102207342E-12
|
|
91 -0.6218900164E+00
|
|
92 0.2200724962E+00
|
|
93 -0.5773567746E-15
|
|
94 -0.1173293486E-12
|
|
95 -0.1026299565E+00
|
|
96 0.6023561428E+00
|
|
97 -0.2158085838E+00
|
|
98 -0.2124618157E-15
|
|
99 -0.1072605533E+00
|
|
100 0.6975115788E-02
|
|
101 0.6023561428E+00
|
|
102 -0.2158085838E+00
|
|
103 -0.3399704620E-15
|
|
104 0.1072605533E+00
|
|
105 0.6975115788E-02
|
|
106 -0.9499060603E+00
|
|
107 0.5492372266E+00
|
|
108 0.7144421697E-15
|
|
109 0.1424539620E+00
|
|
110 0.1010848596E+00
|
|
111 -0.9499060603E+00
|
|
112 0.5492372266E+00
|
|
113 -0.4854100882E-15
|
|
114 -0.1424539620E+00
|
|
115 0.1010848596E+00
|
|
Sym= 1
|
|
Ene= 1.44708187679636
|
|
Spin= Alpha
|
|
Occup= 1.661037734429040E-003
|
|
1 -0.5986640359E-12
|
|
2 -0.2514330408E-11
|
|
3 0.4069670947E-11
|
|
4 -0.2296760185E-15
|
|
5 -0.6249873611E+00
|
|
6 0.1606238590E-11
|
|
7 0.1547054234E-14
|
|
8 0.7308437037E+00
|
|
9 0.4809330689E-11
|
|
10 0.1917127469E-12
|
|
11 0.1167447330E-11
|
|
12 -0.1359161230E-11
|
|
13 -0.9264789174E-15
|
|
14 0.4727829673E-15
|
|
15 -0.3589713779E+00
|
|
16 0.6960642010E-02
|
|
17 0.2112362726E-01
|
|
18 -0.2474763823E+00
|
|
19 -0.7257546036E-16
|
|
20 -0.3328637892E+00
|
|
21 -0.5166751460E+00
|
|
22 0.6521444672E-16
|
|
23 0.3315433712E+00
|
|
24 0.5998115592E+00
|
|
25 0.3370422347E-01
|
|
26 0.2000698460E+00
|
|
27 -0.2337743594E+00
|
|
28 -0.2036274478E-15
|
|
29 -0.6489102662E-15
|
|
30 0.3189646298E+00
|
|
31 -0.6960642010E-02
|
|
32 -0.2112362726E-01
|
|
33 0.2474763823E+00
|
|
34 0.3800929932E-15
|
|
35 -0.3328637892E+00
|
|
36 0.5166751460E+00
|
|
37 -0.3131002077E-14
|
|
38 0.3315433712E+00
|
|
39 -0.5998115592E+00
|
|
40 -0.3370422347E-01
|
|
41 -0.2000698460E+00
|
|
42 0.2337743594E+00
|
|
43 0.6334198871E-15
|
|
44 0.1403126763E-16
|
|
45 0.3189646298E+00
|
|
46 0.3060559374E-01
|
|
47 0.7291873715E-01
|
|
48 0.1503459061E+00
|
|
49 0.2902433601E-15
|
|
50 0.3718967365E+00
|
|
51 -0.4870591097E+00
|
|
52 0.6103087314E-15
|
|
53 -0.5449534528E+00
|
|
54 0.5357703037E+00
|
|
55 0.1127173006E+00
|
|
56 -0.4542722356E+00
|
|
57 0.3415549069E+00
|
|
58 -0.6401189980E-16
|
|
59 -0.3926287538E-15
|
|
60 0.2052603377E+00
|
|
61 -0.3060559374E-01
|
|
62 -0.7291873715E-01
|
|
63 -0.1503459061E+00
|
|
64 -0.5003259500E-15
|
|
65 0.3718967365E+00
|
|
66 0.4870591097E+00
|
|
67 0.1160054668E-14
|
|
68 -0.5449534528E+00
|
|
69 -0.5357703037E+00
|
|
70 -0.1127173006E+00
|
|
71 0.4542722356E+00
|
|
72 -0.3415549069E+00
|
|
73 -0.4384378434E-15
|
|
74 -0.4198465581E-15
|
|
75 0.2052603377E+00
|
|
76 0.5318600909E-12
|
|
77 0.1977069216E-11
|
|
78 -0.4998090817E-11
|
|
79 -0.2341456849E-15
|
|
80 0.7713325007E+00
|
|
81 0.6508565681E-13
|
|
82 0.8307622849E-16
|
|
83 -0.1061994060E+01
|
|
84 0.9033650296E-14
|
|
85 0.2097090535E-12
|
|
86 -0.1924895417E-12
|
|
87 -0.1722002592E-13
|
|
88 -0.5290753236E-15
|
|
89 -0.4618517450E-15
|
|
90 -0.6298063653E+00
|
|
91 0.2530869218E-11
|
|
92 0.4280272702E-11
|
|
93 0.3627888047E-16
|
|
94 0.1327799162E+00
|
|
95 0.2688575075E-11
|
|
96 0.3406511797E+00
|
|
97 -0.2102115173E+00
|
|
98 -0.5497552049E-15
|
|
99 0.1923688009E-01
|
|
100 0.1435975810E+00
|
|
101 -0.3406511797E+00
|
|
102 0.2102115173E+00
|
|
103 0.1206784556E-14
|
|
104 0.1923688009E-01
|
|
105 -0.1435975810E+00
|
|
106 0.1272368386E-01
|
|
107 0.8782317553E-01
|
|
108 0.3708283381E-16
|
|
109 -0.1034031070E+00
|
|
110 0.2152092572E+00
|
|
111 -0.1272368386E-01
|
|
112 -0.8782317553E-01
|
|
113 0.1009013455E-15
|
|
114 -0.1034031070E+00
|
|
115 -0.2152092572E+00
|
|
Sym= 1
|
|
Ene= 1.51879817371009
|
|
Spin= Alpha
|
|
Occup= 1.596666871555210E-003
|
|
1 0.2034453336E+00
|
|
2 0.8660599786E+00
|
|
3 -0.4780804866E+00
|
|
4 0.1138912584E-14
|
|
5 -0.9738976831E-12
|
|
6 0.3986771614E+00
|
|
7 -0.1661559706E-15
|
|
8 -0.4359560632E-11
|
|
9 0.2091376964E+00
|
|
10 0.3076904949E+00
|
|
11 -0.9676091347E-01
|
|
12 -0.2109297761E+00
|
|
13 0.6448395116E-15
|
|
14 0.3931842299E-15
|
|
15 0.1664230988E-12
|
|
16 0.2453427009E+00
|
|
17 0.1012414483E+01
|
|
18 -0.1618958300E+01
|
|
19 0.5684841376E-15
|
|
20 -0.3058840031E+00
|
|
21 0.3496960423E+00
|
|
22 -0.2954343999E-15
|
|
23 0.2947363095E+00
|
|
24 -0.3472642049E+00
|
|
25 0.3341681938E+00
|
|
26 -0.2750904660E+00
|
|
27 -0.5907792854E-01
|
|
28 -0.2705473327E-15
|
|
29 -0.6137991835E-15
|
|
30 -0.2571400055E-01
|
|
31 0.2453427009E+00
|
|
32 0.1012414483E+01
|
|
33 -0.1618958300E+01
|
|
34 0.1044607905E-14
|
|
35 0.3058840031E+00
|
|
36 0.3496960423E+00
|
|
37 -0.2823682667E-15
|
|
38 -0.2947363095E+00
|
|
39 -0.3472642049E+00
|
|
40 0.3341681938E+00
|
|
41 -0.2750904660E+00
|
|
42 -0.5907792855E-01
|
|
43 -0.1549730214E-15
|
|
44 0.2935910257E-15
|
|
45 0.2571400055E-01
|
|
46 0.2003652042E+00
|
|
47 0.8818915791E+00
|
|
48 -0.4182699625E+00
|
|
49 0.4467800763E-15
|
|
50 -0.4578279052E+00
|
|
51 0.9276427418E-01
|
|
52 0.1861641012E-16
|
|
53 0.5095684240E-01
|
|
54 -0.2930110594E+00
|
|
55 0.2921550007E+00
|
|
56 -0.1108885684E-01
|
|
57 -0.2810658956E+00
|
|
58 0.6272850487E-15
|
|
59 0.1252714832E-15
|
|
60 -0.1587415226E+00
|
|
61 0.2003652042E+00
|
|
62 0.8818915791E+00
|
|
63 -0.4182699625E+00
|
|
64 -0.4791282914E-15
|
|
65 0.4578279052E+00
|
|
66 0.9276427418E-01
|
|
67 0.3488011103E-16
|
|
68 -0.5095684240E-01
|
|
69 -0.2930110594E+00
|
|
70 0.2921550007E+00
|
|
71 -0.1108885684E-01
|
|
72 -0.2810658956E+00
|
|
73 0.3329244394E-15
|
|
74 0.4194860033E-15
|
|
75 0.1587415226E+00
|
|
76 0.1411442519E+00
|
|
77 0.5384891871E+00
|
|
78 -0.9466352448E+00
|
|
79 0.3090975800E-15
|
|
80 0.1244140939E-11
|
|
81 -0.8425140545E-01
|
|
82 -0.9325421681E-17
|
|
83 -0.6884265252E-11
|
|
84 0.5604615162E+00
|
|
85 0.2381326470E+00
|
|
86 -0.3493735806E+00
|
|
87 0.1112411439E+00
|
|
88 0.6302183198E-15
|
|
89 -0.4940734457E-15
|
|
90 0.1664344567E-12
|
|
91 0.8131729844E+00
|
|
92 -0.3835310584E+00
|
|
93 0.5406504866E-15
|
|
94 0.1615624324E-11
|
|
95 0.1273124602E+00
|
|
96 0.8569300475E+00
|
|
97 -0.6125507485E+00
|
|
98 -0.9995225049E-15
|
|
99 -0.1582392545E+00
|
|
100 0.2104631319E-01
|
|
101 0.8569300475E+00
|
|
102 -0.6125507485E+00
|
|
103 0.7471051369E-15
|
|
104 0.1582392545E+00
|
|
105 0.2104631319E-01
|
|
106 0.5860819540E+00
|
|
107 -0.2603942080E+00
|
|
108 -0.4240579014E-15
|
|
109 -0.4978371690E-01
|
|
110 -0.1082865614E+00
|
|
111 0.5860819540E+00
|
|
112 -0.2603942080E+00
|
|
113 0.3631353364E-15
|
|
114 0.4978371690E-01
|
|
115 -0.1082865614E+00
|
|
Sym= 1
|
|
Ene= 1.69162351855436
|
|
Spin= Alpha
|
|
Occup= 1.463994460893510E-003
|
|
1 -0.3755736107E+00
|
|
2 -0.1688833768E+01
|
|
3 0.1670022274E+01
|
|
4 0.4677947663E-15
|
|
5 -0.1396182748E-12
|
|
6 -0.3429760288E+00
|
|
7 0.9233259725E-15
|
|
8 -0.1064439683E-11
|
|
9 0.1245348860E+01
|
|
10 0.4069743829E+00
|
|
11 -0.7114121331E+00
|
|
12 0.3044372630E+00
|
|
13 0.5947038818E-15
|
|
14 -0.5118114657E-15
|
|
15 -0.1019658448E-12
|
|
16 0.1822049896E+00
|
|
17 0.8190227731E+00
|
|
18 -0.1008002739E+01
|
|
19 -0.4491564558E-15
|
|
20 -0.2930369950E+00
|
|
21 -0.1562572142E+00
|
|
22 -0.1675840824E-14
|
|
23 0.2943988068E+00
|
|
24 -0.5034968844E+00
|
|
25 -0.1535617100E+00
|
|
26 0.7615962717E-01
|
|
27 0.7740203955E-01
|
|
28 0.3111386604E-15
|
|
29 -0.1788594042E-15
|
|
30 0.3157745440E+00
|
|
31 0.1822049896E+00
|
|
32 0.8190227731E+00
|
|
33 -0.1008002739E+01
|
|
34 0.9175929883E-15
|
|
35 0.2930369950E+00
|
|
36 -0.1562572142E+00
|
|
37 -0.1430484801E-14
|
|
38 -0.2943988068E+00
|
|
39 -0.5034968844E+00
|
|
40 -0.1535617100E+00
|
|
41 0.7615962717E-01
|
|
42 0.7740203955E-01
|
|
43 -0.9544775495E-15
|
|
44 -0.2153706537E-15
|
|
45 -0.3157745440E+00
|
|
46 0.1036556907E+00
|
|
47 0.5411968509E+00
|
|
48 -0.2637478946E+00
|
|
49 -0.8159422073E-15
|
|
50 0.1135025842E-01
|
|
51 0.6011217353E-02
|
|
52 0.2824328202E-14
|
|
53 0.2797756791E+00
|
|
54 0.4688253954E+00
|
|
55 -0.2218503658E+00
|
|
56 0.1374047442E+00
|
|
57 0.8444581582E-01
|
|
58 0.1395942641E-14
|
|
59 -0.7608775452E-15
|
|
60 -0.2586051666E+00
|
|
61 0.1036556907E+00
|
|
62 0.5411968509E+00
|
|
63 -0.2637478946E+00
|
|
64 0.2847324538E-15
|
|
65 -0.1135025843E-01
|
|
66 0.6011217353E-02
|
|
67 0.4944207478E-17
|
|
68 -0.2797756791E+00
|
|
69 0.4688253954E+00
|
|
70 -0.2218503658E+00
|
|
71 0.1374047442E+00
|
|
72 0.8444581582E-01
|
|
73 0.9218160628E-15
|
|
74 0.6009296134E-16
|
|
75 0.2586051666E+00
|
|
76 -0.2346803102E+00
|
|
77 -0.1043575377E+01
|
|
78 0.9345548562E+00
|
|
79 -0.5284338585E-15
|
|
80 0.1728836424E-12
|
|
81 0.5049200636E+00
|
|
82 -0.1039799844E-14
|
|
83 -0.1056540084E-11
|
|
84 -0.1014953102E+01
|
|
85 0.2029602047E+00
|
|
86 -0.5436329238E+00
|
|
87 0.3406730636E+00
|
|
88 0.7590649716E-15
|
|
89 -0.2876667287E-15
|
|
90 0.2870096583E-13
|
|
91 0.3593049082E+00
|
|
92 -0.1263626172E+00
|
|
93 -0.1430406344E-15
|
|
94 0.2518612034E-12
|
|
95 0.8176186425E-01
|
|
96 -0.4522435420E-01
|
|
97 0.3088393279E-01
|
|
98 0.2338350369E-16
|
|
99 0.1348235126E-02
|
|
100 -0.2529452586E-01
|
|
101 -0.4522435420E-01
|
|
102 0.3088393279E-01
|
|
103 0.1205669278E-15
|
|
104 -0.1348235126E-02
|
|
105 -0.2529452586E-01
|
|
106 -0.5827723053E+00
|
|
107 0.4104279795E+00
|
|
108 -0.1139138048E-14
|
|
109 0.6018996411E-01
|
|
110 0.1424583727E+00
|
|
111 -0.5827723053E+00
|
|
112 0.4104279795E+00
|
|
113 0.6948858924E-15
|
|
114 -0.6018996411E-01
|
|
115 0.1424583727E+00
|
|
Sym= 1
|
|
Ene= 1.42015691741129
|
|
Spin= Alpha
|
|
Occup= 1.325227854137490E-003
|
|
1 0.1368066682E+00
|
|
2 0.6242707713E+00
|
|
3 0.3862925326E+00
|
|
4 -0.4207590851E-15
|
|
5 -0.5074931073E-12
|
|
6 -0.1827712359E+00
|
|
7 0.1479438606E-15
|
|
8 -0.1017843963E-11
|
|
9 -0.4718992121E+00
|
|
10 -0.1091286509E+00
|
|
11 -0.3610904324E+00
|
|
12 0.4702190653E+00
|
|
13 0.7427425530E-15
|
|
14 0.1090668361E-14
|
|
15 -0.1843320566E-12
|
|
16 0.1512378908E+00
|
|
17 0.6602046417E+00
|
|
18 -0.3874521139E+00
|
|
19 0.1200287964E-14
|
|
20 0.3909110995E-02
|
|
21 -0.1826261779E+00
|
|
22 -0.9829514020E-15
|
|
23 0.6875398914E+00
|
|
24 -0.8813043217E-01
|
|
25 -0.3400878801E-01
|
|
26 0.3046016196E+00
|
|
27 -0.2705927332E+00
|
|
28 0.6835139682E-15
|
|
29 0.1872729718E-14
|
|
30 -0.3280032757E+00
|
|
31 0.1512378908E+00
|
|
32 0.6602046417E+00
|
|
33 -0.3874521139E+00
|
|
34 0.1284199507E-14
|
|
35 -0.3909110994E-02
|
|
36 -0.1826261779E+00
|
|
37 -0.1161489041E-15
|
|
38 -0.6875398914E+00
|
|
39 -0.8813043218E-01
|
|
40 -0.3400878801E-01
|
|
41 0.3046016196E+00
|
|
42 -0.2705927332E+00
|
|
43 -0.5927926130E-15
|
|
44 0.1034906303E-15
|
|
45 0.3280032757E+00
|
|
46 0.2049515433E+00
|
|
47 0.9235870362E+00
|
|
48 -0.3959843783E+00
|
|
49 0.9297362535E-16
|
|
50 -0.1917695104E+00
|
|
51 -0.1417966536E+00
|
|
52 -0.7198343075E-15
|
|
53 0.9162302736E-01
|
|
54 0.1393881875E+00
|
|
55 0.6134020086E-01
|
|
56 -0.2989784105E-01
|
|
57 -0.3144245409E-01
|
|
58 -0.2493597007E-15
|
|
59 0.4632424165E-15
|
|
60 0.2250805241E+00
|
|
61 0.2049515433E+00
|
|
62 0.9235870362E+00
|
|
63 -0.3959843783E+00
|
|
64 -0.1155588433E-14
|
|
65 0.1917695104E+00
|
|
66 -0.1417966536E+00
|
|
67 0.2659816516E-15
|
|
68 -0.9162302736E-01
|
|
69 0.1393881875E+00
|
|
70 0.6134020086E-01
|
|
71 -0.2989784105E-01
|
|
72 -0.3144245409E-01
|
|
73 0.2781885746E-16
|
|
74 0.3139840908E-15
|
|
75 -0.2250805241E+00
|
|
76 0.2028112399E+00
|
|
77 0.8433552420E+00
|
|
78 -0.9637777625E+00
|
|
79 -0.1328789680E-14
|
|
80 0.4115092292E-12
|
|
81 -0.2119311258E+00
|
|
82 0.1784588283E-14
|
|
83 0.1227159986E-11
|
|
84 0.3166660826E+00
|
|
85 0.2356496831E+00
|
|
86 -0.2313263434E+00
|
|
87 -0.4323389994E-02
|
|
88 -0.8337957088E-16
|
|
89 -0.7240260334E-15
|
|
90 -0.2994577006E-12
|
|
91 -0.1681705065E+01
|
|
92 0.9306998575E+00
|
|
93 0.2436262464E-15
|
|
94 0.3675400008E-12
|
|
95 -0.2185356645E+00
|
|
96 -0.1310791851E+01
|
|
97 0.6347918189E+00
|
|
98 -0.2662859991E-15
|
|
99 0.1536640945E+00
|
|
100 -0.4482984020E-01
|
|
101 -0.1310791851E+01
|
|
102 0.6347918189E+00
|
|
103 -0.1058493301E-14
|
|
104 -0.1536640945E+00
|
|
105 -0.4482984020E-01
|
|
106 -0.3878206546E+00
|
|
107 0.2198127415E+00
|
|
108 0.1528976670E-15
|
|
109 0.4069750594E-01
|
|
110 0.1678354286E-01
|
|
111 -0.3878206546E+00
|
|
112 0.2198127415E+00
|
|
113 -0.3860089470E-15
|
|
114 -0.4069750594E-01
|
|
115 0.1678354286E-01
|
|
Sym= 1
|
|
Ene= 1.43054934237411
|
|
Spin= Alpha
|
|
Occup= 1.290010230442340E-003
|
|
1 -0.7530938333E-12
|
|
2 -0.3214966034E-11
|
|
3 0.3473794581E-11
|
|
4 0.4148043146E-15
|
|
5 0.4748134033E-01
|
|
6 0.1862757458E-11
|
|
7 -0.3089044701E-15
|
|
8 -0.5502832264E+00
|
|
9 0.3598371217E-11
|
|
10 0.3350832376E-12
|
|
11 0.1399272323E-11
|
|
12 -0.1734356801E-11
|
|
13 0.1824606013E-15
|
|
14 0.1018084366E-15
|
|
15 -0.2804397061E+00
|
|
16 0.2951580332E+00
|
|
17 0.1328942150E+01
|
|
18 -0.1257075244E+01
|
|
19 -0.1431447495E-15
|
|
20 -0.1743261614E+00
|
|
21 0.7336383870E-01
|
|
22 -0.1057508923E-15
|
|
23 0.1099877906E+01
|
|
24 -0.1097515854E+00
|
|
25 -0.3489785803E+00
|
|
26 -0.1956201957E+00
|
|
27 0.5445988208E+00
|
|
28 -0.1165661624E-15
|
|
29 -0.4526472553E-16
|
|
30 0.1589949234E+00
|
|
31 -0.2951580332E+00
|
|
32 -0.1328942150E+01
|
|
33 0.1257075244E+01
|
|
34 -0.4137809487E-16
|
|
35 -0.1743261614E+00
|
|
36 -0.7336383870E-01
|
|
37 -0.5213534729E-16
|
|
38 0.1099877906E+01
|
|
39 0.1097515854E+00
|
|
40 0.3489785803E+00
|
|
41 0.1956201957E+00
|
|
42 -0.5445988208E+00
|
|
43 -0.2921855968E-15
|
|
44 0.1662786848E-16
|
|
45 0.1589949234E+00
|
|
46 -0.2560505317E+00
|
|
47 -0.1163155838E+01
|
|
48 0.1394118454E+01
|
|
49 -0.2851019741E-15
|
|
50 -0.1579473186E-01
|
|
51 0.4914998680E+00
|
|
52 -0.1882273908E-15
|
|
53 -0.6288476300E+00
|
|
54 -0.5593541562E+00
|
|
55 0.3202480168E+00
|
|
56 -0.6783007538E-02
|
|
57 -0.3134649905E+00
|
|
58 0.2175540191E-15
|
|
59 0.1097251948E-15
|
|
60 0.5001359455E+00
|
|
61 0.2560505317E+00
|
|
62 0.1163155838E+01
|
|
63 -0.1394118454E+01
|
|
64 0.7762247267E-15
|
|
65 -0.1579473186E-01
|
|
66 -0.4914998680E+00
|
|
67 -0.5174783220E-15
|
|
68 -0.6288476300E+00
|
|
69 0.5593541563E+00
|
|
70 -0.3202480168E+00
|
|
71 0.6783007538E-02
|
|
72 0.3134649905E+00
|
|
73 0.6428231442E-16
|
|
74 -0.7948914206E-16
|
|
75 0.5001359455E+00
|
|
76 0.5700090264E-12
|
|
77 0.2119472665E-11
|
|
78 -0.5362774667E-11
|
|
79 0.6116324252E-15
|
|
80 0.5578012709E+00
|
|
81 0.1249563029E-12
|
|
82 -0.9720588271E-17
|
|
83 -0.3567188158E+00
|
|
84 -0.4803821521E-12
|
|
85 0.1423362634E-12
|
|
86 -0.2218485555E-12
|
|
87 0.7951180230E-13
|
|
88 0.2951515656E-15
|
|
89 -0.5735394229E-15
|
|
90 0.4812918777E-01
|
|
91 0.3112891786E-11
|
|
92 0.3621054730E-11
|
|
93 -0.2306679608E-15
|
|
94 -0.6091859322E-01
|
|
95 0.3060166979E-11
|
|
96 -0.5579693006E+00
|
|
97 0.2534754242E+00
|
|
98 0.2545214063E-15
|
|
99 0.1100406248E+00
|
|
100 -0.2432239233E-01
|
|
101 0.5579693006E+00
|
|
102 -0.2534754242E+00
|
|
103 -0.1796033584E-15
|
|
104 0.1100406248E+00
|
|
105 0.2432239233E-01
|
|
106 0.4019354818E-01
|
|
107 0.8576166954E-02
|
|
108 0.2587994650E-15
|
|
109 -0.2570899429E-01
|
|
110 -0.3285558727E-01
|
|
111 -0.4019354818E-01
|
|
112 -0.8576166959E-02
|
|
113 -0.3880639415E-15
|
|
114 -0.2570899430E-01
|
|
115 0.3285558727E-01
|
|
Sym= 1
|
|
Ene= 1.29658732815191
|
|
Spin= Alpha
|
|
Occup= 1.250592450159030E-003
|
|
1 0.2122084502E-12
|
|
2 0.8918057518E-12
|
|
3 -0.1640513506E-11
|
|
4 0.7372603760E-15
|
|
5 0.4644646398E+00
|
|
6 -0.5569617218E-12
|
|
7 -0.1520763631E-14
|
|
8 -0.6633972713E+00
|
|
9 -0.1139050207E-11
|
|
10 -0.4167924191E-13
|
|
11 -0.5533044926E-12
|
|
12 0.5949839445E-12
|
|
13 -0.4316801829E-15
|
|
14 -0.4155941223E-15
|
|
15 0.2261306601E+00
|
|
16 -0.6710938818E-01
|
|
17 -0.2895858307E+00
|
|
18 0.7188065479E+00
|
|
19 -0.3618436124E-15
|
|
20 0.4324033633E+00
|
|
21 -0.1470924355E+00
|
|
22 0.1028242502E-14
|
|
23 0.3090055448E-01
|
|
24 -0.4577460691E+00
|
|
25 -0.1209331886E+00
|
|
26 0.2439240974E+00
|
|
27 -0.1229908983E+00
|
|
28 -0.6669875305E-15
|
|
29 -0.5042233648E-15
|
|
30 -0.4720686031E+00
|
|
31 0.6710938818E-01
|
|
32 0.2895858307E+00
|
|
33 -0.7188065479E+00
|
|
34 -0.1652639416E-14
|
|
35 0.4324033633E+00
|
|
36 0.1470924355E+00
|
|
37 0.1194574934E-14
|
|
38 0.3090055448E-01
|
|
39 0.4577460691E+00
|
|
40 0.1209331886E+00
|
|
41 -0.2439240974E+00
|
|
42 0.1229908983E+00
|
|
43 -0.6475808587E-15
|
|
44 -0.3419366577E-15
|
|
45 -0.4720686031E+00
|
|
46 0.1355420775E+00
|
|
47 0.5860483320E+00
|
|
48 -0.8330641227E-01
|
|
49 0.1970503163E-14
|
|
50 0.3147417752E+00
|
|
51 0.1918142580E-01
|
|
52 -0.2592783720E-14
|
|
53 0.6906910914E+00
|
|
54 0.3021625560E+00
|
|
55 -0.2378847638E+00
|
|
56 0.2389284758E-01
|
|
57 0.2139920954E+00
|
|
58 -0.4289317858E-15
|
|
59 -0.7730230289E-15
|
|
60 0.3597146453E+00
|
|
61 -0.1355420775E+00
|
|
62 -0.5860483320E+00
|
|
63 0.8330641227E-01
|
|
64 0.5791105064E-15
|
|
65 0.3147417752E+00
|
|
66 -0.1918142580E-01
|
|
67 -0.7227758380E-16
|
|
68 0.6906910914E+00
|
|
69 -0.3021625560E+00
|
|
70 0.2378847638E+00
|
|
71 -0.2389284758E-01
|
|
72 -0.2139920954E+00
|
|
73 -0.2337780271E-15
|
|
74 -0.6150092481E-15
|
|
75 0.3597146453E+00
|
|
76 -0.7847516181E-13
|
|
77 -0.2542407856E-12
|
|
78 0.1226648987E-11
|
|
79 0.8495757943E-15
|
|
80 0.4215775153E+00
|
|
81 -0.5099995454E-13
|
|
82 0.8931493468E-15
|
|
83 -0.5482958857E+00
|
|
84 -0.2212075836E-12
|
|
85 -0.2222307037E-13
|
|
86 0.7687511690E-13
|
|
87 -0.5465195699E-13
|
|
88 -0.1456503867E-15
|
|
89 -0.4452450100E-15
|
|
90 -0.2026723933E+00
|
|
91 -0.9353752856E-12
|
|
92 -0.6358493064E-12
|
|
93 -0.1797873549E-15
|
|
94 -0.1371697581E-01
|
|
95 -0.7857778476E-12
|
|
96 -0.1482436376E+01
|
|
97 0.8166248398E+00
|
|
98 0.9836019114E-15
|
|
99 0.1646253632E+00
|
|
100 -0.8446623741E-01
|
|
101 0.1482436376E+01
|
|
102 -0.8166248398E+00
|
|
103 -0.1326494292E-15
|
|
104 0.1646253632E+00
|
|
105 0.8446623741E-01
|
|
106 -0.1589673647E+01
|
|
107 0.8580409242E+00
|
|
108 0.7206437259E-15
|
|
109 0.1742696451E+00
|
|
110 0.1593890202E+00
|
|
111 0.1589673647E+01
|
|
112 -0.8580409242E+00
|
|
113 -0.5544415285E-15
|
|
114 0.1742696451E+00
|
|
115 -0.1593890202E+00
|
|
Sym= 1
|
|
Ene= 0.754857440865112
|
|
Spin= Alpha
|
|
Occup= 1.157236626155490E-003
|
|
1 0.5555576031E-16
|
|
2 0.8727375858E-15
|
|
3 -0.8726189082E-14
|
|
4 0.4718096925E-14
|
|
5 -0.8988836567E-15
|
|
6 -0.1705817798E-14
|
|
7 0.1017055984E-13
|
|
8 -0.3835013021E-14
|
|
9 0.1136852562E-15
|
|
10 0.8721430072E-15
|
|
11 -0.1159985872E-14
|
|
12 0.2878421629E-15
|
|
13 -0.5947374905E+00
|
|
14 0.4489850803E-14
|
|
15 -0.6681782837E-16
|
|
16 -0.4529479840E-15
|
|
17 -0.1266123825E-14
|
|
18 0.7372106049E-14
|
|
19 0.2974925772E+00
|
|
20 -0.7650127235E-15
|
|
21 -0.3104133522E-14
|
|
22 -0.3300359709E+00
|
|
23 -0.4138793949E-14
|
|
24 -0.3137884843E-14
|
|
25 -0.1021555196E-14
|
|
26 0.9193417134E-15
|
|
27 0.1022136781E-15
|
|
28 -0.2123621114E+00
|
|
29 -0.3045497314E+00
|
|
30 -0.4893165966E-15
|
|
31 0.1297061004E-14
|
|
32 0.1072391603E-14
|
|
33 0.1243308802E-14
|
|
34 -0.2974925772E+00
|
|
35 0.2186344750E-15
|
|
36 -0.1439105771E-14
|
|
37 0.3300359709E+00
|
|
38 -0.9976084660E-15
|
|
39 0.2420861056E-14
|
|
40 -0.8341177315E-15
|
|
41 0.6164844312E-15
|
|
42 0.2176339773E-15
|
|
43 -0.2123621114E+00
|
|
44 0.3045497314E+00
|
|
45 0.2748521049E-15
|
|
46 -0.2650826251E-15
|
|
47 -0.3661306286E-15
|
|
48 0.3986418597E-14
|
|
49 0.1051088477E-01
|
|
50 -0.1492644719E-14
|
|
51 -0.3242385643E-15
|
|
52 0.4608902115E+00
|
|
53 0.2424212896E-14
|
|
54 -0.3095431981E-15
|
|
55 0.8537414980E-16
|
|
56 0.8686253594E-15
|
|
57 -0.9539995399E-15
|
|
58 -0.4200170965E+00
|
|
59 0.1673636230E+00
|
|
60 -0.1495917329E-14
|
|
61 -0.8295547698E-16
|
|
62 0.6118697573E-15
|
|
63 0.1080945407E-14
|
|
64 -0.1051088477E-01
|
|
65 0.6935325338E-15
|
|
66 -0.1108421833E-14
|
|
67 -0.4608902115E+00
|
|
68 -0.1316993434E-15
|
|
69 0.3412259854E-14
|
|
70 -0.5250172744E-15
|
|
71 0.4272409133E-15
|
|
72 0.9777650260E-16
|
|
73 -0.4200170965E+00
|
|
74 -0.1673636230E+00
|
|
75 0.1716410652E-14
|
|
76 0.1380872184E-15
|
|
77 -0.2131007204E-14
|
|
78 -0.1103075022E-14
|
|
79 0.9806161314E-15
|
|
80 -0.3809249530E-15
|
|
81 0.4360153948E-15
|
|
82 -0.6568936885E-14
|
|
83 0.1965338725E-14
|
|
84 0.6098795653E-15
|
|
85 0.4495391995E-15
|
|
86 -0.5967388473E-15
|
|
87 0.1472004485E-15
|
|
88 -0.8438752812E+00
|
|
89 -0.7889483070E-14
|
|
90 0.3863644140E-15
|
|
91 -0.8116451549E-16
|
|
92 0.8348124648E-15
|
|
93 -0.4404349825E-14
|
|
94 0.1627457100E-15
|
|
95 -0.9147441678E-16
|
|
96 -0.2023061997E-14
|
|
97 0.1521688493E-14
|
|
98 0.6154950826E-01
|
|
99 0.9212538849E-15
|
|
100 0.2302258388E-15
|
|
101 -0.7984755134E-15
|
|
102 -0.2260053877E-15
|
|
103 -0.6154950826E-01
|
|
104 -0.3727864499E-15
|
|
105 -0.1280525368E-16
|
|
106 0.2205754150E-16
|
|
107 -0.2008952493E-14
|
|
108 -0.4869484696E-01
|
|
109 -0.3529462282E-15
|
|
110 -0.1126240394E-15
|
|
111 0.1698314545E-14
|
|
112 -0.2259249680E-14
|
|
113 0.4869484696E-01
|
|
114 0.2545995210E-15
|
|
115 0.6467507311E-16
|
|
Sym= 1
|
|
Ene= 1.39034142910959
|
|
Spin= Alpha
|
|
Occup= 1.092725956194840E-003
|
|
1 -0.1552141431E-11
|
|
2 -0.6609236282E-11
|
|
3 0.6126514831E-11
|
|
4 -0.3182212779E-16
|
|
5 0.4198846098E+00
|
|
6 0.3933915054E-11
|
|
7 0.8314569610E-16
|
|
8 -0.1673335860E+00
|
|
9 0.8772096453E-11
|
|
10 0.7183329655E-12
|
|
11 0.2477157680E-11
|
|
12 -0.3195493794E-11
|
|
13 -0.7625591230E-16
|
|
14 -0.2335976729E-15
|
|
15 -0.2735083812E+00
|
|
16 -0.1221737591E+00
|
|
17 -0.5544431629E+00
|
|
18 0.5110741102E+00
|
|
19 -0.4276249219E-15
|
|
20 -0.2985547798E+00
|
|
21 -0.4575660634E+00
|
|
22 -0.1800133216E-14
|
|
23 -0.1382175407E+00
|
|
24 0.1064011566E+01
|
|
25 0.2298232788E+00
|
|
26 -0.3124119770E+00
|
|
27 0.8258883134E-01
|
|
28 0.5990891585E-16
|
|
29 -0.1047337941E-14
|
|
30 -0.1373714372E+00
|
|
31 0.1221737591E+00
|
|
32 0.5544431629E+00
|
|
33 -0.5110741101E+00
|
|
34 0.1673797099E-14
|
|
35 -0.2985547798E+00
|
|
36 0.4575660634E+00
|
|
37 -0.1680635917E-14
|
|
38 -0.1382175407E+00
|
|
39 -0.1064011566E+01
|
|
40 -0.2298232788E+00
|
|
41 0.3124119770E+00
|
|
42 -0.8258883134E-01
|
|
43 0.1686465001E-15
|
|
44 0.6887628706E-15
|
|
45 -0.1373714372E+00
|
|
46 0.2014663635E+00
|
|
47 0.9086510740E+00
|
|
48 -0.1025310756E+01
|
|
49 -0.1479639510E-14
|
|
50 -0.4281848073E+00
|
|
51 0.4550468654E+00
|
|
52 0.3162223598E-14
|
|
53 0.7314558111E+00
|
|
54 -0.1692732371E+00
|
|
55 -0.1840148309E+00
|
|
56 -0.2614253445E+00
|
|
57 0.4454402978E+00
|
|
58 0.2600018848E-15
|
|
59 -0.9856626199E-15
|
|
60 -0.1174483012E+00
|
|
61 -0.2014663635E+00
|
|
62 -0.9086510740E+00
|
|
63 0.1025310756E+01
|
|
64 0.8201953785E-15
|
|
65 -0.4281848073E+00
|
|
66 -0.4550468654E+00
|
|
67 -0.6770846561E-15
|
|
68 0.7314558111E+00
|
|
69 0.1692732371E+00
|
|
70 0.1840148309E+00
|
|
71 0.2614253445E+00
|
|
72 -0.4454402978E+00
|
|
73 0.1154808252E-15
|
|
74 0.9392430440E-15
|
|
75 -0.1174483012E+00
|
|
76 0.1626389704E-11
|
|
77 0.6197590302E-11
|
|
78 -0.1349009318E-10
|
|
79 -0.8784848130E-15
|
|
80 0.2338880292E+00
|
|
81 0.1236747735E-12
|
|
82 0.5670534962E-15
|
|
83 -0.1097934359E+01
|
|
84 -0.1904798611E-11
|
|
85 0.3584050811E-12
|
|
86 -0.3411515889E-12
|
|
87 -0.1725481428E-13
|
|
88 0.5595576579E-15
|
|
89 -0.7361744217E-15
|
|
90 0.3801367843E+00
|
|
91 0.5806244857E-11
|
|
92 0.1088059891E-10
|
|
93 0.2987579704E-15
|
|
94 -0.8448355090E-01
|
|
95 0.7024479826E-11
|
|
96 0.7467165724E+00
|
|
97 -0.3733627860E+00
|
|
98 0.4536955121E-15
|
|
99 -0.7912686743E-01
|
|
100 0.1055133534E+00
|
|
101 -0.7467165724E+00
|
|
102 0.3733627860E+00
|
|
103 -0.1507393170E-17
|
|
104 -0.7912686742E-01
|
|
105 -0.1055133534E+00
|
|
106 -0.1032627992E+00
|
|
107 0.1256993861E-01
|
|
108 -0.1723289695E-15
|
|
109 0.7683359679E-01
|
|
110 -0.3153635019E-01
|
|
111 0.1032627992E+00
|
|
112 -0.1256993862E-01
|
|
113 -0.1618075856E-15
|
|
114 0.7683359678E-01
|
|
115 0.3153635019E-01
|
|
Sym= 1
|
|
Ene= 0.740345320177482
|
|
Spin= Alpha
|
|
Occup= 1.084594095005740E-003
|
|
1 0.5277791193E-15
|
|
2 -0.8115752549E-15
|
|
3 -0.7884092626E-16
|
|
4 -0.7518718572E-01
|
|
5 0.5210529897E-15
|
|
6 0.7458475554E-15
|
|
7 0.9519747384E+00
|
|
8 -0.8712696676E-15
|
|
9 -0.4988491153E-14
|
|
10 -0.5038530053E-15
|
|
11 -0.4923272363E-16
|
|
12 0.5530860498E-15
|
|
13 0.7086908973E-14
|
|
14 0.4362991882E+00
|
|
15 0.1418549951E-15
|
|
16 0.1325173247E-15
|
|
17 -0.2339503253E-14
|
|
18 0.4643488117E-14
|
|
19 0.1103592863E+00
|
|
20 -0.3934116387E-15
|
|
21 0.9598247800E-15
|
|
22 -0.2795845145E+00
|
|
23 -0.1747263682E-14
|
|
24 0.2826693760E-14
|
|
25 0.3276052168E-15
|
|
26 -0.8930204475E-15
|
|
27 0.5654159471E-15
|
|
28 0.3730942318E+00
|
|
29 0.5799552711E+00
|
|
30 0.4059050095E-15
|
|
31 -0.1121211571E-15
|
|
32 -0.1799092212E-14
|
|
33 0.5700145075E-14
|
|
34 0.1103592863E+00
|
|
35 -0.6561330729E-15
|
|
36 0.8910584017E-16
|
|
37 -0.2795845145E+00
|
|
38 0.4711819715E-14
|
|
39 0.5108041733E-14
|
|
40 -0.2770414611E-15
|
|
41 -0.7167283853E-15
|
|
42 0.9937705451E-15
|
|
43 -0.3730942318E+00
|
|
44 0.5799552711E+00
|
|
45 -0.1435097471E-15
|
|
46 -0.3570975576E-15
|
|
47 -0.1050085296E-14
|
|
48 -0.5677561561E-14
|
|
49 -0.4650108489E-02
|
|
50 0.1146863858E-14
|
|
51 -0.1179371513E-15
|
|
52 -0.5432408045E+00
|
|
53 -0.7693698543E-16
|
|
54 0.1781473728E-14
|
|
55 0.1328768086E-14
|
|
56 -0.1856529778E-14
|
|
57 0.5277622691E-15
|
|
58 0.1452935722E+00
|
|
59 0.2842852354E+00
|
|
60 -0.1253181757E-14
|
|
61 -0.1037973239E-14
|
|
62 -0.1335584474E-14
|
|
63 -0.6638588611E-14
|
|
64 -0.4650108489E-02
|
|
65 -0.2131732827E-14
|
|
66 0.6743669538E-17
|
|
67 -0.5432408045E+00
|
|
68 0.1905642329E-14
|
|
69 0.1713024972E-14
|
|
70 0.1018841762E-14
|
|
71 -0.2283572216E-15
|
|
72 -0.7904839288E-15
|
|
73 -0.1452935722E+00
|
|
74 0.2842852354E+00
|
|
75 0.7227516645E-15
|
|
76 -0.6754739559E-15
|
|
77 -0.6387856913E-15
|
|
78 0.3238188136E-14
|
|
79 -0.4207965737E+00
|
|
80 0.2425938288E-15
|
|
81 0.5119859129E-15
|
|
82 0.9573806553E+00
|
|
83 -0.7105338941E-15
|
|
84 -0.2530078517E-14
|
|
85 -0.7944318585E-15
|
|
86 0.2437727870E-16
|
|
87 0.7700543951E-15
|
|
88 0.3667519465E-14
|
|
89 -0.2925515287E+00
|
|
90 -0.2987745184E-15
|
|
91 -0.2088750828E-14
|
|
92 -0.6861028096E-15
|
|
93 -0.1306272167E+00
|
|
94 0.1076296890E-15
|
|
95 0.1171462651E-15
|
|
96 0.4946513982E-14
|
|
97 -0.1622912667E-14
|
|
98 0.3726525013E-01
|
|
99 -0.1187091084E-14
|
|
100 0.6530749844E-15
|
|
101 0.1917404891E-14
|
|
102 0.1059258276E-14
|
|
103 0.3726525013E-01
|
|
104 0.5898111753E-15
|
|
105 -0.2441460723E-15
|
|
106 0.1668314488E-14
|
|
107 -0.4907567701E-16
|
|
108 0.8308660969E-01
|
|
109 -0.1194707075E-14
|
|
110 -0.7407654450E-15
|
|
111 0.2611609825E-15
|
|
112 0.1575300745E-14
|
|
113 0.8308660969E-01
|
|
114 0.1977886972E-15
|
|
115 0.6802971841E-17
|
|
Sym= 1
|
|
Ene= 1.56383177538039
|
|
Spin= Alpha
|
|
Occup= 1.023632906875550E-003
|
|
1 -0.4310517267E-01
|
|
2 -0.1803566726E+00
|
|
3 -0.2704717009E+00
|
|
4 -0.5165987292E-16
|
|
5 0.1227068819E-12
|
|
6 -0.5206659691E+00
|
|
7 -0.9666508672E-16
|
|
8 0.1303129106E-11
|
|
9 -0.1042468119E+01
|
|
10 -0.2876921768E+00
|
|
11 -0.4618195474E+00
|
|
12 0.7495121264E+00
|
|
13 0.3650966057E-15
|
|
14 -0.1149466961E-14
|
|
15 -0.2647302036E-12
|
|
16 -0.3729783914E-02
|
|
17 -0.1119987515E-01
|
|
18 0.5320083830E+00
|
|
19 -0.2474979790E-15
|
|
20 -0.1951058255E+00
|
|
21 -0.1920518550E+00
|
|
22 -0.2768500934E-14
|
|
23 -0.1689891163E+00
|
|
24 0.2954369434E+00
|
|
25 0.1324228852E-01
|
|
26 0.8131448377E-01
|
|
27 -0.9455650046E-01
|
|
28 -0.4550561161E-15
|
|
29 -0.1506542828E-14
|
|
30 0.3205518873E+00
|
|
31 -0.3729783915E-02
|
|
32 -0.1119987515E-01
|
|
33 0.5320083830E+00
|
|
34 -0.5069281390E-15
|
|
35 0.1951058255E+00
|
|
36 -0.1920518550E+00
|
|
37 0.4830133320E-15
|
|
38 0.1689891163E+00
|
|
39 0.2954369434E+00
|
|
40 0.1324228852E-01
|
|
41 0.8131448377E-01
|
|
42 -0.9455650046E-01
|
|
43 0.8234529601E-15
|
|
44 0.3027209990E-15
|
|
45 -0.3205518873E+00
|
|
46 -0.2473042374E-01
|
|
47 -0.1522428046E+00
|
|
48 -0.2617831706E+00
|
|
49 -0.2410902292E-15
|
|
50 -0.1383797800E+00
|
|
51 -0.2250664887E+00
|
|
52 0.3663385194E-14
|
|
53 -0.6511750120E+00
|
|
54 -0.4962247738E-01
|
|
55 0.2682785455E+00
|
|
56 -0.2707128680E+00
|
|
57 0.2434662171E-02
|
|
58 0.4834589580E-15
|
|
59 -0.2053295495E-14
|
|
60 -0.4766480847E+00
|
|
61 -0.2473042374E-01
|
|
62 -0.1522428046E+00
|
|
63 -0.2617831706E+00
|
|
64 0.5142893511E-15
|
|
65 0.1383797800E+00
|
|
66 -0.2250664887E+00
|
|
67 -0.4017871393E-15
|
|
68 0.6511750120E+00
|
|
69 -0.4962247737E-01
|
|
70 0.2682785455E+00
|
|
71 -0.2707128680E+00
|
|
72 0.2434662170E-02
|
|
73 0.1144028015E-15
|
|
74 0.8749661250E-15
|
|
75 0.4766480847E+00
|
|
76 -0.4269234699E-01
|
|
77 -0.1899391663E+00
|
|
78 -0.3648033560E+00
|
|
79 0.7069148327E-15
|
|
80 -0.3102798174E-12
|
|
81 0.4710284516E-01
|
|
82 -0.1422470192E-14
|
|
83 0.4408402624E-11
|
|
84 0.8900229048E-01
|
|
85 -0.2341293168E+00
|
|
86 -0.4689606606E-01
|
|
87 0.2810254993E+00
|
|
88 0.1201919742E-14
|
|
89 0.7065766729E-15
|
|
90 -0.3471833428E-12
|
|
91 -0.1983242587E+01
|
|
92 0.9484999891E+00
|
|
93 0.5284156031E-15
|
|
94 -0.5582200386E-12
|
|
95 -0.2575620499E+00
|
|
96 0.3550036617E+00
|
|
97 -0.1582989023E+00
|
|
98 0.2912079021E-15
|
|
99 -0.1054515684E+00
|
|
100 -0.1045958468E+00
|
|
101 0.3550036617E+00
|
|
102 -0.1582989023E+00
|
|
103 0.7408353381E-15
|
|
104 0.1054515684E+00
|
|
105 -0.1045958468E+00
|
|
106 0.1572216910E+01
|
|
107 -0.8275587706E+00
|
|
108 -0.8228850320E-15
|
|
109 -0.2662425806E+00
|
|
110 0.2772504486E-01
|
|
111 0.1572216910E+01
|
|
112 -0.8275587706E+00
|
|
113 0.3096482738E-15
|
|
114 0.2662425806E+00
|
|
115 0.2772504486E-01
|
|
Sym= 1
|
|
Ene= 0.752987963922370
|
|
Spin= Alpha
|
|
Occup= 9.522291173586600E-004
|
|
1 -0.2024218840E-15
|
|
2 0.1420159778E-14
|
|
3 -0.4581986812E-14
|
|
4 0.6138614585E-14
|
|
5 0.8144570944E-15
|
|
6 -0.4795354942E-15
|
|
7 -0.4720576490E-13
|
|
8 0.5479880724E-15
|
|
9 0.4170099867E-14
|
|
10 0.4700757486E-15
|
|
11 -0.1073324769E-14
|
|
12 0.6032491390E-15
|
|
13 -0.7102081274E+00
|
|
14 -0.9799168375E-14
|
|
15 0.4789297883E-15
|
|
16 -0.1561419300E-15
|
|
17 -0.1369018255E-14
|
|
18 -0.7592648616E-14
|
|
19 -0.1438894905E+00
|
|
20 -0.1209499759E-14
|
|
21 0.9191772310E-15
|
|
22 0.1073264442E+01
|
|
23 0.2011643754E-14
|
|
24 -0.8166640231E-14
|
|
25 0.1079312886E-14
|
|
26 -0.5006130896E-15
|
|
27 -0.5786994259E-15
|
|
28 -0.3817461655E+00
|
|
29 0.1252211141E+00
|
|
30 0.5687184447E-15
|
|
31 0.1833121035E-15
|
|
32 -0.1389345116E-15
|
|
33 -0.6322991427E-14
|
|
34 0.1438894905E+00
|
|
35 0.3075781557E-15
|
|
36 -0.2486713033E-14
|
|
37 -0.1073264442E+01
|
|
38 -0.8132965518E-15
|
|
39 -0.7763647146E-14
|
|
40 0.6446480862E-15
|
|
41 0.5196360141E-15
|
|
42 -0.1164284789E-14
|
|
43 -0.3817461655E+00
|
|
44 -0.1252211141E+00
|
|
45 -0.7035935244E-15
|
|
46 0.1686557173E-15
|
|
47 0.2258129715E-14
|
|
48 0.1044419466E-13
|
|
49 0.3566005417E+00
|
|
50 -0.9199767095E-15
|
|
51 0.1224898750E-15
|
|
52 -0.1104001268E+01
|
|
53 0.8615533875E-15
|
|
54 -0.6050831554E-14
|
|
55 -0.8756929097E-15
|
|
56 0.5904847392E-15
|
|
57 0.2852088384E-15
|
|
58 0.8722176907E-01
|
|
59 0.3410807220E+00
|
|
60 -0.1152672550E-14
|
|
61 -0.3467549538E-15
|
|
62 -0.1237468077E-14
|
|
63 0.1430138992E-13
|
|
64 -0.3566005417E+00
|
|
65 -0.8788940339E-15
|
|
66 -0.1332894597E-14
|
|
67 0.1104001268E+01
|
|
68 -0.6627886839E-15
|
|
69 -0.4105284834E-14
|
|
70 -0.7408142808E-15
|
|
71 -0.3825636256E-16
|
|
72 0.7790712392E-15
|
|
73 0.8722176907E-01
|
|
74 -0.3410807220E+00
|
|
75 -0.3803455407E-15
|
|
76 0.7711199951E-15
|
|
77 -0.7480648917E-15
|
|
78 -0.9303247817E-15
|
|
79 -0.2266468002E-14
|
|
80 -0.8554760927E-15
|
|
81 0.1570602761E-15
|
|
82 0.3968769668E-14
|
|
83 -0.1260474207E-15
|
|
84 0.2216376284E-14
|
|
85 0.3016932825E-15
|
|
86 -0.3706432436E-15
|
|
87 0.6895044373E-16
|
|
88 0.3106095731E-01
|
|
89 0.1463387967E-13
|
|
90 0.8968531429E-15
|
|
91 0.1081262849E-14
|
|
92 0.2863395858E-15
|
|
93 0.1179380663E-13
|
|
94 -0.1200345562E-15
|
|
95 -0.3124575212E-15
|
|
96 0.4484642433E-15
|
|
97 -0.1604190669E-14
|
|
98 -0.1146873397E+00
|
|
99 -0.6601809043E-15
|
|
100 0.4253147838E-15
|
|
101 -0.1613143478E-14
|
|
102 -0.7133199790E-15
|
|
103 0.1146873397E+00
|
|
104 -0.1157964451E-15
|
|
105 0.4139768296E-16
|
|
106 0.1031422058E-14
|
|
107 -0.1969523556E-14
|
|
108 0.1630948794E+00
|
|
109 0.4852983211E-15
|
|
110 0.7767191421E-15
|
|
111 -0.1208983763E-14
|
|
112 -0.1740826261E-14
|
|
113 -0.1630948794E+00
|
|
114 -0.5221820331E-15
|
|
115 0.1599864368E-14
|
|
Sym= 1
|
|
Ene= 0.747612757515645
|
|
Spin= Alpha
|
|
Occup= 9.274506560659050E-004
|
|
1 0.5670353943E-15
|
|
2 0.1046645403E-14
|
|
3 -0.7138319181E-14
|
|
4 -0.3485243572E+00
|
|
5 -0.4979902937E-15
|
|
6 -0.5482192758E-15
|
|
7 0.7910060922E+00
|
|
8 0.1402656121E-14
|
|
9 0.1141993539E-14
|
|
10 0.9531237426E-15
|
|
11 0.2181630634E-15
|
|
12 -0.1171287320E-14
|
|
13 -0.2408450672E-13
|
|
14 0.8082074214E-01
|
|
15 0.7746420352E-15
|
|
16 -0.2543173519E-15
|
|
17 -0.1163339436E-14
|
|
18 0.2631677659E-14
|
|
19 -0.3876972057E-01
|
|
20 -0.8112570088E-15
|
|
21 -0.4752365024E-15
|
|
22 -0.4439225982E+00
|
|
23 0.2368508498E-14
|
|
24 -0.3393307831E-14
|
|
25 -0.2863885494E-15
|
|
26 0.7261843187E-15
|
|
27 -0.4397961867E-15
|
|
28 0.1739389845E-01
|
|
29 -0.4356376504E+00
|
|
30 0.4161266556E-16
|
|
31 0.3591220172E-15
|
|
32 0.7772975122E-15
|
|
33 0.5013169083E-14
|
|
34 -0.3876972057E-01
|
|
35 0.3681743955E-15
|
|
36 0.1012412609E-14
|
|
37 -0.4439225982E+00
|
|
38 -0.1040838945E-14
|
|
39 -0.3475714696E-14
|
|
40 -0.8121145043E-15
|
|
41 0.1831999579E-14
|
|
42 -0.1019885055E-14
|
|
43 -0.1739389845E-01
|
|
44 -0.4356376504E+00
|
|
45 0.1026614028E-14
|
|
46 0.7262749162E-16
|
|
47 0.3688197589E-15
|
|
48 0.5967510590E-14
|
|
49 0.6660967151E-01
|
|
50 0.9863301205E-15
|
|
51 0.8551582168E-15
|
|
52 -0.1685019086E+00
|
|
53 -0.2647900397E-14
|
|
54 -0.4540005522E-15
|
|
55 -0.5518572012E-15
|
|
56 0.7084413166E-15
|
|
57 -0.1565839487E-15
|
|
58 0.4496462504E+00
|
|
59 -0.6913914005E+00
|
|
60 -0.7418187830E-15
|
|
61 -0.2172493648E-15
|
|
62 -0.5873959984E-15
|
|
63 0.5846793197E-14
|
|
64 0.6660967151E-01
|
|
65 -0.6441348439E-15
|
|
66 0.2115420290E-14
|
|
67 -0.1685019086E+00
|
|
68 0.2502337486E-15
|
|
69 -0.7658457627E-15
|
|
70 -0.6650913615E-15
|
|
71 0.1822508222E-14
|
|
72 -0.1157415800E-14
|
|
73 -0.4496462504E+00
|
|
74 -0.6913914005E+00
|
|
75 0.4629437417E-15
|
|
76 0.1822027154E-14
|
|
77 0.1271212641E-14
|
|
78 -0.7354784688E-14
|
|
79 -0.9383601035E-01
|
|
80 -0.3487726308E-15
|
|
81 0.1168929881E-14
|
|
82 0.8769417543E+00
|
|
83 0.7407960441E-15
|
|
84 0.9305295503E-15
|
|
85 0.2618130716E-15
|
|
86 -0.4746578958E-15
|
|
87 0.2128448951E-15
|
|
88 0.1912951126E-14
|
|
89 -0.4330817939E+00
|
|
90 -0.2948246654E-15
|
|
91 0.3007951333E-14
|
|
92 -0.8341296327E-15
|
|
93 -0.1770930745E+00
|
|
94 0.2179898758E-15
|
|
95 0.6468613294E-15
|
|
96 -0.1699917534E-14
|
|
97 -0.1675570897E-14
|
|
98 0.1453135017E-01
|
|
99 0.7428415404E-15
|
|
100 -0.1002433942E-14
|
|
101 -0.3695882275E-14
|
|
102 -0.8594666518E-15
|
|
103 0.1453135017E-01
|
|
104 -0.6983474787E-15
|
|
105 -0.1637646075E-14
|
|
106 -0.1958625239E-14
|
|
107 0.3494963757E-15
|
|
108 0.6892410012E-01
|
|
109 -0.7552459830E-16
|
|
110 0.3960024200E-15
|
|
111 -0.7865454078E-15
|
|
112 -0.1295746764E-15
|
|
113 0.6892410012E-01
|
|
114 -0.2182513463E-15
|
|
115 0.1400545577E-14
|
|
Sym= 1
|
|
Ene= 1.57158729053391
|
|
Spin= Alpha
|
|
Occup= 8.669065774576030E-004
|
|
1 -0.5449038128E-12
|
|
2 -0.2414609130E-11
|
|
3 -0.1204027567E-11
|
|
4 0.1539126577E-15
|
|
5 -0.3672021917E+00
|
|
6 0.8837831082E-12
|
|
7 0.3228006781E-15
|
|
8 0.9128203688E+00
|
|
9 0.3962713196E-11
|
|
10 0.6225279317E-12
|
|
11 -0.2805462063E-12
|
|
12 -0.3419835993E-12
|
|
13 0.3856148079E-16
|
|
14 -0.6997013401E-15
|
|
15 0.4010488738E+00
|
|
16 -0.8460498414E-01
|
|
17 -0.3216511184E+00
|
|
18 -0.6609870663E-01
|
|
19 -0.1071449058E-14
|
|
20 0.2855555035E+00
|
|
21 0.4060591873E-01
|
|
22 0.1340660865E-14
|
|
23 0.3038048108E+00
|
|
24 -0.2064891417E+00
|
|
25 -0.2887128529E+00
|
|
26 0.4091647613E+00
|
|
27 -0.1204518576E+00
|
|
28 0.2921586002E-15
|
|
29 0.2301838952E-15
|
|
30 -0.4766470902E-01
|
|
31 0.8460498414E-01
|
|
32 0.3216511184E+00
|
|
33 0.6609870665E-01
|
|
34 -0.4820366080E-15
|
|
35 0.2855555035E+00
|
|
36 -0.4060591873E-01
|
|
37 0.4267072996E-15
|
|
38 0.3038048108E+00
|
|
39 0.2064891417E+00
|
|
40 0.2887128529E+00
|
|
41 -0.4091647613E+00
|
|
42 0.1204518576E+00
|
|
43 0.1911971949E-15
|
|
44 -0.3002465223E-15
|
|
45 -0.4766470902E-01
|
|
46 0.2645969965E+00
|
|
47 0.1091752463E+01
|
|
48 -0.3704156869E+00
|
|
49 -0.6725789378E-15
|
|
50 -0.4633434773E+00
|
|
51 0.1628409754E+00
|
|
52 0.7695929376E-15
|
|
53 -0.2872222846E+00
|
|
54 -0.9656514964E-01
|
|
55 0.3565507532E+00
|
|
56 -0.4465922258E+00
|
|
57 0.9004148559E-01
|
|
58 0.3869789867E-15
|
|
59 0.2249747632E-15
|
|
60 -0.2426204073E+00
|
|
61 -0.2645969965E+00
|
|
62 -0.1091752463E+01
|
|
63 0.3704156869E+00
|
|
64 0.6301499738E-15
|
|
65 -0.4633434773E+00
|
|
66 -0.1628409754E+00
|
|
67 -0.6518031463E-15
|
|
68 -0.2872222846E+00
|
|
69 0.9656514966E-01
|
|
70 -0.3565507532E+00
|
|
71 0.4465922258E+00
|
|
72 -0.9004148559E-01
|
|
73 0.5340543200E-15
|
|
74 -0.3036662775E-15
|
|
75 -0.2426204073E+00
|
|
76 0.8903882444E-12
|
|
77 0.3531110511E-11
|
|
78 -0.5793711364E-11
|
|
79 0.6096202372E-15
|
|
80 0.4567161024E+00
|
|
81 0.5327950468E-13
|
|
82 -0.1161272087E-14
|
|
83 -0.1609562481E+01
|
|
84 -0.2611994710E-11
|
|
85 -0.1216275867E-12
|
|
86 0.3529226440E-12
|
|
87 -0.2312956908E-12
|
|
88 -0.3167583335E-15
|
|
89 -0.3386693705E-15
|
|
90 0.4478560642E+00
|
|
91 0.1549271628E-11
|
|
92 0.6918784020E-11
|
|
93 -0.5547144399E-15
|
|
94 0.1783815651E+00
|
|
95 0.2781333764E-11
|
|
96 -0.7979909527E+00
|
|
97 0.3524437999E+00
|
|
98 0.1975941701E-15
|
|
99 0.3210024641E-01
|
|
100 -0.1361962437E+00
|
|
101 0.7979909527E+00
|
|
102 -0.3524437999E+00
|
|
103 0.4717586578E-15
|
|
104 0.3210024642E-01
|
|
105 0.1361962437E+00
|
|
106 0.9250378159E+00
|
|
107 -0.3993521224E+00
|
|
108 -0.6797349900E-15
|
|
109 -0.3205010904E-01
|
|
110 -0.6798293661E-01
|
|
111 -0.9250378159E+00
|
|
112 0.3993521224E+00
|
|
113 0.6881506436E-15
|
|
114 -0.3205010904E-01
|
|
115 0.6798293661E-01
|
|
Sym= 1
|
|
Ene= 2.06911045614382
|
|
Spin= Alpha
|
|
Occup= 8.449049137433700E-004
|
|
1 -0.4685256322E+00
|
|
2 -0.1950291990E+01
|
|
3 0.2140314517E+01
|
|
4 0.7092662602E-16
|
|
5 0.1780049785E-11
|
|
6 -0.2311442420E+00
|
|
7 0.1176259624E-14
|
|
8 0.6344297553E-11
|
|
9 0.9502176818E+00
|
|
10 -0.2260541647E+00
|
|
11 0.1569150283E+00
|
|
12 0.6913879598E-01
|
|
13 0.6736044389E-15
|
|
14 0.3721036244E-15
|
|
15 0.7037757246E-12
|
|
16 -0.2514411571E+00
|
|
17 -0.1033296908E+01
|
|
18 0.1899900826E+00
|
|
19 -0.3209053086E-15
|
|
20 0.1615603249E+00
|
|
21 0.3650236634E-02
|
|
22 -0.1038326100E-14
|
|
23 -0.1162981935E+00
|
|
24 -0.2725093545E+00
|
|
25 -0.3422679052E+00
|
|
26 0.7175044407E-01
|
|
27 0.2705177249E+00
|
|
28 0.2053008114E-15
|
|
29 0.3847256766E-15
|
|
30 0.1519129904E+00
|
|
31 -0.2514411571E+00
|
|
32 -0.1033296908E+01
|
|
33 0.1899900826E+00
|
|
34 0.3024631506E-15
|
|
35 -0.1615603249E+00
|
|
36 0.3650236635E-02
|
|
37 -0.1112141021E-14
|
|
38 0.1162981935E+00
|
|
39 -0.2725093545E+00
|
|
40 -0.3422679052E+00
|
|
41 0.7175044407E-01
|
|
42 0.2705177249E+00
|
|
43 -0.5167285289E-15
|
|
44 -0.5235326221E-15
|
|
45 -0.1519129904E+00
|
|
46 0.1735199079E+00
|
|
47 0.7531145105E+00
|
|
48 -0.8945869174E-01
|
|
49 0.3928119438E-16
|
|
50 -0.6315863688E+00
|
|
51 0.5781283553E+00
|
|
52 0.1603095931E-14
|
|
53 0.2777981737E+00
|
|
54 -0.1018622967E+01
|
|
55 0.1104038666E+00
|
|
56 -0.1851662204E+00
|
|
57 0.7476230400E-01
|
|
58 0.7001300570E-16
|
|
59 -0.8727642851E-16
|
|
60 -0.7268484994E-01
|
|
61 0.1735199079E+00
|
|
62 0.7531145105E+00
|
|
63 -0.8945869179E-01
|
|
64 0.2740187039E-15
|
|
65 0.6315863688E+00
|
|
66 0.5781283553E+00
|
|
67 0.8273910650E-15
|
|
68 -0.2777981737E+00
|
|
69 -0.1018622967E+01
|
|
70 0.1104038666E+00
|
|
71 -0.1851662204E+00
|
|
72 0.7476230400E-01
|
|
73 0.4211108371E-15
|
|
74 -0.5473652182E-16
|
|
75 0.7268484994E-01
|
|
76 0.3831470965E+00
|
|
77 0.1503357970E+01
|
|
78 -0.2036877219E+01
|
|
79 0.1674189342E-15
|
|
80 -0.1367024508E-11
|
|
81 -0.4490496031E+00
|
|
82 -0.1607632975E-14
|
|
83 0.5651809520E-11
|
|
84 0.1402521854E+01
|
|
85 0.5350777674E+00
|
|
86 -0.5461358486E+00
|
|
87 0.1105771664E-01
|
|
88 0.1980521947E-15
|
|
89 0.3747943472E-15
|
|
90 0.1463650213E-12
|
|
91 0.3173158650E+00
|
|
92 -0.1674518830E+00
|
|
93 -0.6148808248E-15
|
|
94 -0.1510822372E-11
|
|
95 0.9846478265E-01
|
|
96 0.1022968249E+00
|
|
97 -0.2189400969E+00
|
|
98 0.4518286531E-16
|
|
99 -0.1472623356E-01
|
|
100 0.8164749297E-01
|
|
101 0.1022968249E+00
|
|
102 -0.2189400969E+00
|
|
103 -0.4909348256E-16
|
|
104 0.1472623356E-01
|
|
105 0.8164749297E-01
|
|
106 0.3393009494E+00
|
|
107 -0.2828772157E-01
|
|
108 -0.4542604947E-15
|
|
109 -0.3923449815E-01
|
|
110 0.1896132797E-01
|
|
111 0.3393009494E+00
|
|
112 -0.2828772157E-01
|
|
113 0.7886550405E-16
|
|
114 0.3923449815E-01
|
|
115 0.1896132797E-01
|
|
Sym= 1
|
|
Ene= 1.47847586012021
|
|
Spin= Alpha
|
|
Occup= 7.893002154584540E-004
|
|
1 -0.3419568922E-12
|
|
2 -0.1432008085E-11
|
|
3 0.4353097033E-11
|
|
4 0.1538762369E-15
|
|
5 0.9116916969E+00
|
|
6 0.1499511125E-11
|
|
7 -0.5617133901E-15
|
|
8 -0.9718708965E+00
|
|
9 0.3068818445E-11
|
|
10 0.3310815541E-12
|
|
11 0.1043818181E-11
|
|
12 -0.1374900324E-11
|
|
13 0.1081984861E-16
|
|
14 0.1249113387E-15
|
|
15 -0.1724256093E+00
|
|
16 0.1959153444E+00
|
|
17 0.8006889302E+00
|
|
18 -0.1267938902E+01
|
|
19 0.7174358720E-16
|
|
20 -0.4762653804E-01
|
|
21 -0.5390113225E+00
|
|
22 -0.2393372931E-15
|
|
23 0.1239839121E+01
|
|
24 0.1388649644E+00
|
|
25 0.1008481351E+00
|
|
26 0.1922007765E+00
|
|
27 -0.2930490601E+00
|
|
28 -0.3749318528E-15
|
|
29 -0.3493512911E-15
|
|
30 -0.6209360565E+00
|
|
31 -0.1959153444E+00
|
|
32 -0.8006889301E+00
|
|
33 0.1267938902E+01
|
|
34 0.5305892041E-16
|
|
35 -0.4762653804E-01
|
|
36 0.5390113225E+00
|
|
37 -0.1533497087E-15
|
|
38 0.1239839121E+01
|
|
39 -0.1388649644E+00
|
|
40 -0.1008481351E+00
|
|
41 -0.1922007765E+00
|
|
42 0.2930490601E+00
|
|
43 0.3995680687E-17
|
|
44 0.1886314332E-15
|
|
45 -0.6209360565E+00
|
|
46 -0.1173866168E+00
|
|
47 -0.4902626010E+00
|
|
48 0.9306879551E+00
|
|
49 0.4335151524E-15
|
|
50 0.1318647187E+00
|
|
51 -0.4318240170E+00
|
|
52 -0.3584544907E-15
|
|
53 -0.1147515620E+01
|
|
54 -0.1616581016E+00
|
|
55 0.3928735288E-01
|
|
56 -0.3251044381E+00
|
|
57 0.2858170682E+00
|
|
58 -0.1564092912E-15
|
|
59 -0.3965476315E-15
|
|
60 -0.5790696599E+00
|
|
61 0.1173866168E+00
|
|
62 0.4902626010E+00
|
|
63 -0.9306879551E+00
|
|
64 -0.8320325119E-16
|
|
65 0.1318647187E+00
|
|
66 0.4318240170E+00
|
|
67 0.3169721544E-15
|
|
68 -0.1147515620E+01
|
|
69 0.1616581016E+00
|
|
70 -0.3928735288E-01
|
|
71 0.3251044381E+00
|
|
72 -0.2858170682E+00
|
|
73 -0.7086130929E-16
|
|
74 0.1268364554E-15
|
|
75 -0.5790696599E+00
|
|
76 0.1489043889E-12
|
|
77 0.4866686256E-12
|
|
78 -0.2575997767E-11
|
|
79 0.7936406109E-16
|
|
80 -0.4567946923E+00
|
|
81 0.1443988473E-12
|
|
82 0.1991611921E-15
|
|
83 0.3322164657E+00
|
|
84 0.2750061984E-12
|
|
85 -0.2689222812E-13
|
|
86 -0.8241205724E-13
|
|
87 0.1093040038E-12
|
|
88 0.1246593630E-15
|
|
89 0.6139443514E-16
|
|
90 -0.2952653217E+00
|
|
91 0.2068556997E-11
|
|
92 0.2132621001E-11
|
|
93 0.2950375509E-15
|
|
94 0.3249686828E+00
|
|
95 0.1930719068E-11
|
|
96 -0.1262643216E+01
|
|
97 0.7400190942E+00
|
|
98 0.1358987411E-15
|
|
99 0.1186702790E+00
|
|
100 -0.2281630380E+00
|
|
101 0.1262643216E+01
|
|
102 -0.7400190942E+00
|
|
103 -0.1052648396E-15
|
|
104 0.1186702790E+00
|
|
105 0.2281630380E+00
|
|
106 0.1296335126E+01
|
|
107 -0.6505040077E+00
|
|
108 0.2308582807E-15
|
|
109 -0.1115575829E+00
|
|
110 -0.1586469016E+00
|
|
111 -0.1296335126E+01
|
|
112 0.6505040077E+00
|
|
113 -0.2687309818E-15
|
|
114 -0.1115575829E+00
|
|
115 0.1586469016E+00
|
|
Sym= 1
|
|
Ene= 1.78535087262423
|
|
Spin= Alpha
|
|
Occup= 7.439800527193930E-004
|
|
1 -0.4218200476E-12
|
|
2 -0.1821799916E-11
|
|
3 0.2242990423E-11
|
|
4 0.2256572095E-15
|
|
5 0.3654657289E+00
|
|
6 0.1963890162E-11
|
|
7 0.1515247798E-15
|
|
8 -0.8723673855E+00
|
|
9 0.3599865300E-11
|
|
10 0.4920101064E-12
|
|
11 0.1001916239E-11
|
|
12 -0.1493927829E-11
|
|
13 0.1188252729E-16
|
|
14 0.1813243940E-15
|
|
15 -0.1237726476E+00
|
|
16 0.5032375623E+00
|
|
17 0.2048491019E+01
|
|
18 -0.1846992005E+01
|
|
19 0.1686578128E-15
|
|
20 -0.4405294586E-02
|
|
21 0.3223266971E+00
|
|
22 -0.3778762598E-15
|
|
23 0.3108602525E-01
|
|
24 -0.7770930807E+00
|
|
25 0.4394406524E+00
|
|
26 -0.1656647505E+00
|
|
27 -0.2737758297E+00
|
|
28 0.1194139181E-15
|
|
29 0.8647000694E-16
|
|
30 0.4128525032E-01
|
|
31 -0.5032375623E+00
|
|
32 -0.2048491019E+01
|
|
33 0.1846992005E+01
|
|
34 0.1357242681E-15
|
|
35 -0.4405294584E-02
|
|
36 -0.3223266971E+00
|
|
37 -0.1548228764E-15
|
|
38 0.3108602525E-01
|
|
39 0.7770930807E+00
|
|
40 -0.4394406524E+00
|
|
41 0.1656647505E+00
|
|
42 0.2737758297E+00
|
|
43 -0.2003157793E-15
|
|
44 -0.2819565417E-16
|
|
45 0.4128525032E-01
|
|
46 0.4763022124E+00
|
|
47 0.1972246952E+01
|
|
48 -0.1641013205E+01
|
|
49 -0.2786206655E-15
|
|
50 -0.1113031833E-01
|
|
51 -0.2091275210E+00
|
|
52 0.3757529360E-15
|
|
53 0.4245024390E+00
|
|
54 0.6397391376E+00
|
|
55 0.2419307273E+00
|
|
56 0.7777958843E-01
|
|
57 -0.3197099864E+00
|
|
58 0.1129680254E-15
|
|
59 0.1328621666E-15
|
|
60 0.1765263164E+00
|
|
61 -0.4763022124E+00
|
|
62 -0.1972246952E+01
|
|
63 0.1641013205E+01
|
|
64 0.1268987277E-15
|
|
65 -0.1113031833E-01
|
|
66 0.2091275210E+00
|
|
67 -0.2214284268E-15
|
|
68 0.4245024390E+00
|
|
69 -0.6397391376E+00
|
|
70 -0.2419307273E+00
|
|
71 -0.7777958843E-01
|
|
72 0.3197099864E+00
|
|
73 0.1343354021E-15
|
|
74 0.8116069102E-16
|
|
75 0.1765263164E+00
|
|
76 0.6736832286E-12
|
|
77 0.2502339316E-11
|
|
78 -0.6127611944E-11
|
|
79 -0.2500558434E-15
|
|
80 0.2960251623E+00
|
|
81 0.1290098872E-12
|
|
82 0.2257992326E-16
|
|
83 -0.4655248046E+00
|
|
84 -0.5259006971E-12
|
|
85 0.3670071581E-12
|
|
86 -0.4499331357E-12
|
|
87 0.8292539123E-13
|
|
88 0.1853500246E-15
|
|
89 -0.8449116606E-16
|
|
90 0.2220316018E+00
|
|
91 0.2302970890E-11
|
|
92 0.5362773966E-11
|
|
93 0.1426771639E-16
|
|
94 0.7678656986E-01
|
|
95 0.3175006525E-11
|
|
96 0.9779261854E-01
|
|
97 0.1654616268E+00
|
|
98 -0.1250569969E-15
|
|
99 0.1407050922E+00
|
|
100 0.3859437103E-01
|
|
101 -0.9779261854E-01
|
|
102 -0.1654616268E+00
|
|
103 -0.1128246282E-15
|
|
104 0.1407050922E+00
|
|
105 -0.3859437103E-01
|
|
106 -0.5822626444E+00
|
|
107 0.4417016262E+00
|
|
108 0.2634399542E-16
|
|
109 0.2036105190E+00
|
|
110 0.8537471483E-02
|
|
111 0.5822626444E+00
|
|
112 -0.4417016262E+00
|
|
113 -0.3308509859E-16
|
|
114 0.2036105190E+00
|
|
115 -0.8537471482E-02
|
|
Sym= 1
|
|
Ene= 1.92788369569232
|
|
Spin= Alpha
|
|
Occup= 7.407237149088910E-004
|
|
1 0.4412782020E+00
|
|
2 0.1758173896E+01
|
|
3 -0.2032710996E+01
|
|
4 0.3812322790E-15
|
|
5 -0.1019547071E-11
|
|
6 -0.2159288430E-01
|
|
7 0.9932170038E-16
|
|
8 -0.2588070299E-11
|
|
9 -0.9562132203E+00
|
|
10 0.5371398775E+00
|
|
11 -0.6982142540E+00
|
|
12 0.1610736893E+00
|
|
13 0.7580266463E-15
|
|
14 0.2135807865E-15
|
|
15 -0.1762716205E-12
|
|
16 -0.8052585658E-02
|
|
17 0.7100535117E-02
|
|
18 0.5609254644E+00
|
|
19 -0.7341415217E-16
|
|
20 -0.4341635094E+00
|
|
21 -0.7318335952E+00
|
|
22 -0.7629318650E-15
|
|
23 0.3709359527E+00
|
|
24 0.1295725949E+01
|
|
25 -0.1670006534E+00
|
|
26 -0.2478355021E+00
|
|
27 0.4148362859E+00
|
|
28 0.6490127089E-16
|
|
29 0.3481113194E-15
|
|
30 0.1056734024E-02
|
|
31 -0.8052585655E-02
|
|
32 0.7100535128E-02
|
|
33 0.5609254643E+00
|
|
34 0.4716718195E-15
|
|
35 0.4341635094E+00
|
|
36 -0.7318335952E+00
|
|
37 -0.1486342411E-15
|
|
38 -0.3709359527E+00
|
|
39 0.1295725949E+01
|
|
40 -0.1670006534E+00
|
|
41 -0.2478355021E+00
|
|
42 0.4148362859E+00
|
|
43 -0.3606197897E-15
|
|
44 0.4319787160E-16
|
|
45 -0.1056734023E-02
|
|
46 -0.2469546778E+00
|
|
47 -0.1012143913E+01
|
|
48 0.5942564257E+00
|
|
49 0.2351520793E-15
|
|
50 -0.2873647513E+00
|
|
51 0.4852099929E+00
|
|
52 0.5859309302E-15
|
|
53 -0.9155235173E-02
|
|
54 -0.6036462868E+00
|
|
55 -0.1859151053E+00
|
|
56 -0.1354556176E+00
|
|
57 0.3213706823E+00
|
|
58 0.7317404004E-16
|
|
59 -0.1980579304E-15
|
|
60 -0.8546424052E-01
|
|
61 -0.2469546778E+00
|
|
62 -0.1012143913E+01
|
|
63 0.5942564257E+00
|
|
64 -0.4269799207E-15
|
|
65 0.2873647513E+00
|
|
66 0.4852099929E+00
|
|
67 0.6805582884E-15
|
|
68 0.9155235173E-02
|
|
69 -0.6036462868E+00
|
|
70 -0.1859151053E+00
|
|
71 -0.1354556176E+00
|
|
72 0.3213706823E+00
|
|
73 0.3508822604E-15
|
|
74 0.5085205450E-15
|
|
75 0.8546424052E-01
|
|
76 0.1569182573E-02
|
|
77 -0.1894528081E-01
|
|
78 -0.1559491077E+00
|
|
79 0.4906435204E-16
|
|
80 0.4848295577E-12
|
|
81 -0.4445264949E-01
|
|
82 -0.6641410514E-15
|
|
83 -0.1963963585E-11
|
|
84 0.2464004863E+00
|
|
85 0.1410407645E+00
|
|
86 -0.2574461139E+00
|
|
87 0.1164051025E+00
|
|
88 0.4068722064E-15
|
|
89 -0.1702721630E-15
|
|
90 -0.1930554728E-12
|
|
91 -0.5278615118E+00
|
|
92 0.4484386045E+00
|
|
93 -0.9526306922E-16
|
|
94 0.5689728939E-12
|
|
95 -0.1889022060E+00
|
|
96 0.5504569222E-01
|
|
97 -0.7521384601E-02
|
|
98 -0.2035807158E-15
|
|
99 -0.7825017870E-01
|
|
100 -0.1441310952E+00
|
|
101 0.5504569222E-01
|
|
102 -0.7521384601E-02
|
|
103 0.9144430283E-17
|
|
104 0.7825017870E-01
|
|
105 -0.1441310952E+00
|
|
106 0.3550780582E+00
|
|
107 -0.3191238432E+00
|
|
108 -0.2863922603E-15
|
|
109 -0.1389213860E+00
|
|
110 -0.2245695647E-02
|
|
111 0.3550780582E+00
|
|
112 -0.3191238432E+00
|
|
113 0.7141341565E-16
|
|
114 0.1389213860E+00
|
|
115 -0.2245695646E-02
|
|
Sym= 1
|
|
Ene= 2.13176670640123
|
|
Spin= Alpha
|
|
Occup= 7.069816098519300E-004
|
|
1 -0.2054754937E+00
|
|
2 -0.9921162416E+00
|
|
3 0.1064854521E+01
|
|
4 0.9641800584E-16
|
|
5 -0.1397950919E-12
|
|
6 0.8167842600E-02
|
|
7 0.4709433791E-15
|
|
8 -0.1194180569E-11
|
|
9 0.9019174975E+00
|
|
10 0.6308487729E+00
|
|
11 -0.3984613365E+00
|
|
12 -0.2323883231E+00
|
|
13 -0.1821026783E-15
|
|
14 -0.6643593439E-16
|
|
15 -0.8405071500E-13
|
|
16 0.2533783452E+00
|
|
17 0.1182720939E+01
|
|
18 -0.1235119096E+01
|
|
19 -0.9586576735E-15
|
|
20 0.1654860104E-01
|
|
21 0.5096818301E-02
|
|
22 0.9028611624E-15
|
|
23 0.6931377307E+00
|
|
24 -0.4902352458E+00
|
|
25 -0.5533658766E+00
|
|
26 0.2378760989E+00
|
|
27 0.3154898286E+00
|
|
28 -0.4855158037E-15
|
|
29 0.6715529308E-15
|
|
30 0.8473644406E-01
|
|
31 0.2533783452E+00
|
|
32 0.1182720939E+01
|
|
33 -0.1235119096E+01
|
|
34 -0.1897067141E-15
|
|
35 -0.1654860104E-01
|
|
36 0.5096818301E-02
|
|
37 -0.8391294414E-15
|
|
38 -0.6931377307E+00
|
|
39 -0.4902352458E+00
|
|
40 -0.5533658766E+00
|
|
41 0.2378760989E+00
|
|
42 0.3154898286E+00
|
|
43 -0.2839170611E-15
|
|
44 -0.3393015626E-15
|
|
45 -0.8473644406E-01
|
|
46 -0.1226215545E+00
|
|
47 -0.6622539839E+00
|
|
48 0.3386143173E+00
|
|
49 0.1305007668E-14
|
|
50 0.1509506298E+00
|
|
51 -0.3405025476E-01
|
|
52 -0.1479485250E-14
|
|
53 -0.4885571086E+00
|
|
54 -0.2419832830E+00
|
|
55 0.5502624763E+00
|
|
56 -0.2960133160E+00
|
|
57 -0.2542491209E+00
|
|
58 0.6828768834E-15
|
|
59 -0.5356435804E-15
|
|
60 0.2159500766E+00
|
|
61 -0.1226215545E+00
|
|
62 -0.6622539839E+00
|
|
63 0.3386143173E+00
|
|
64 -0.9919660494E-15
|
|
65 -0.1509506298E+00
|
|
66 -0.3405025476E-01
|
|
67 0.2331252593E-14
|
|
68 0.4885571086E+00
|
|
69 -0.2419832830E+00
|
|
70 0.5502624763E+00
|
|
71 -0.2960133160E+00
|
|
72 -0.2542491209E+00
|
|
73 0.1480740696E-15
|
|
74 0.7768246171E-16
|
|
75 -0.2159500766E+00
|
|
76 0.3799913895E-01
|
|
77 0.2516396915E+00
|
|
78 0.2935847766E+00
|
|
79 -0.3338936242E-16
|
|
80 0.3006716930E-12
|
|
81 -0.2826859080E+00
|
|
82 -0.4584476097E-16
|
|
83 -0.1685048186E-11
|
|
84 0.1170618128E+00
|
|
85 -0.4646572896E+00
|
|
86 0.4676190884E+00
|
|
87 -0.2961955101E-02
|
|
88 0.9273874273E-15
|
|
89 -0.6017736459E-15
|
|
90 0.9870886269E-13
|
|
91 0.1075917672E+01
|
|
92 -0.6043650888E+00
|
|
93 -0.5282109537E-15
|
|
94 0.2029798975E-12
|
|
95 0.2263970854E+00
|
|
96 -0.1045875940E+01
|
|
97 0.6370182591E+00
|
|
98 -0.2284873757E-15
|
|
99 0.2492749064E+00
|
|
100 -0.8607313285E-02
|
|
101 -0.1045875940E+01
|
|
102 0.6370182591E+00
|
|
103 0.2772718457E-15
|
|
104 -0.2492749064E+00
|
|
105 -0.8607313285E-02
|
|
106 0.7332928764E+00
|
|
107 -0.3729232532E+00
|
|
108 0.1572961941E-15
|
|
109 -0.4471173819E-01
|
|
110 -0.1916660390E+00
|
|
111 0.7332928764E+00
|
|
112 -0.3729232532E+00
|
|
113 0.2837195726E-15
|
|
114 0.4471173819E-01
|
|
115 -0.1916660390E+00
|
|
Sym= 1
|
|
Ene= 1.67336290316547
|
|
Spin= Alpha
|
|
Occup= 6.311839332417330E-004
|
|
1 -0.2115960922E-15
|
|
2 -0.3473388995E-15
|
|
3 0.3559619046E-14
|
|
4 -0.2360744692E+00
|
|
5 0.8726303580E-16
|
|
6 0.5597366018E-16
|
|
7 0.3510026669E+00
|
|
8 0.1323647564E-14
|
|
9 0.2299422073E-14
|
|
10 0.3697351553E-16
|
|
11 -0.1726444169E-15
|
|
12 0.1356704145E-15
|
|
13 -0.2983909328E-14
|
|
14 0.4216326693E+00
|
|
15 0.9557711952E-16
|
|
16 0.2486245015E-16
|
|
17 0.2102576924E-14
|
|
18 -0.4865608312E-14
|
|
19 -0.6958710561E-01
|
|
20 0.1234662810E-14
|
|
21 0.7806087981E-15
|
|
22 -0.4189983486E+00
|
|
23 0.7585650394E-15
|
|
24 -0.4052608630E-15
|
|
25 -0.3560055291E-15
|
|
26 0.6105003182E-16
|
|
27 0.2949555379E-15
|
|
28 -0.1800431617E+00
|
|
29 0.8396258243E-01
|
|
30 -0.2188663740E-16
|
|
31 -0.6516279470E-15
|
|
32 0.1772583900E-14
|
|
33 -0.5009020980E-14
|
|
34 -0.6958710561E-01
|
|
35 0.1106094630E-14
|
|
36 -0.2771678345E-15
|
|
37 -0.4189983486E+00
|
|
38 -0.2477230535E-14
|
|
39 -0.2020365847E-14
|
|
40 0.2044568141E-15
|
|
41 -0.3732232770E-15
|
|
42 0.1687662507E-15
|
|
43 0.1800431617E+00
|
|
44 0.8396258243E-01
|
|
45 -0.3116249956E-15
|
|
46 0.1778453021E-15
|
|
47 0.9807676919E-16
|
|
48 0.2357925017E-14
|
|
49 -0.7606721056E-01
|
|
50 0.7096115759E-16
|
|
51 0.5822529433E-15
|
|
52 0.2229193648E+00
|
|
53 -0.1647581494E-14
|
|
54 -0.7529267599E-15
|
|
55 -0.2040315191E-15
|
|
56 0.8553169871E-15
|
|
57 -0.6512852064E-15
|
|
58 -0.1634726333E+00
|
|
59 -0.1447601331E+00
|
|
60 0.2741989416E-15
|
|
61 0.7241862205E-15
|
|
62 0.2493928068E-15
|
|
63 0.3136025073E-14
|
|
64 -0.7606721056E-01
|
|
65 -0.8453968450E-15
|
|
66 0.5660874935E-16
|
|
67 0.2229193648E+00
|
|
68 0.3584650766E-15
|
|
69 -0.1055910818E-14
|
|
70 -0.1504894988E-15
|
|
71 -0.4576925775E-15
|
|
72 0.6081820692E-15
|
|
73 0.1634726333E+00
|
|
74 -0.1447601331E+00
|
|
75 -0.1532244993E-15
|
|
76 0.5877859499E-15
|
|
77 0.1185831969E-14
|
|
78 -0.3000763267E-14
|
|
79 0.6336602834E-01
|
|
80 -0.3786589548E-15
|
|
81 -0.1904621339E-15
|
|
82 -0.2208483132E+00
|
|
83 0.1197413100E-15
|
|
84 0.1024977888E-14
|
|
85 0.4508790096E-16
|
|
86 0.3620323824E-17
|
|
87 -0.4870825651E-16
|
|
88 -0.1557520589E-14
|
|
89 0.9817211466E-01
|
|
90 0.5607473720E-15
|
|
91 0.1815461309E-15
|
|
92 0.4142802613E-15
|
|
93 0.6324666256E+00
|
|
94 -0.2007962183E-15
|
|
95 -0.8592125272E-16
|
|
96 -0.1276180506E-14
|
|
97 0.5722330507E-15
|
|
98 0.5989356738E+00
|
|
99 0.4164426765E-15
|
|
100 -0.5211377009E-15
|
|
101 0.1689497806E-14
|
|
102 -0.1697743131E-14
|
|
103 0.5989356738E+00
|
|
104 -0.1199674544E-16
|
|
105 0.2024831554E-15
|
|
106 -0.1297804739E-14
|
|
107 0.1147038402E-14
|
|
108 0.2754327764E+00
|
|
109 0.6972073526E-15
|
|
110 0.3954706354E-15
|
|
111 -0.5734698426E-15
|
|
112 -0.2315823130E-15
|
|
113 0.2754327764E+00
|
|
114 0.1748732330E-15
|
|
115 -0.5963654500E-16
|
|
Sym= 1
|
|
Ene= 0.873858747658176
|
|
Spin= Alpha
|
|
Occup= 5.957995100651500E-004
|
|
1 -0.6516339267E-17
|
|
2 -0.1161041780E-14
|
|
3 -0.1294579845E-14
|
|
4 0.2073294054E-13
|
|
5 0.1241777364E-14
|
|
6 0.7865644746E-15
|
|
7 -0.9103282754E-13
|
|
8 -0.4971559474E-14
|
|
9 -0.5111467065E-14
|
|
10 0.1140139205E-14
|
|
11 -0.1721139989E-14
|
|
12 0.5810001245E-15
|
|
13 0.7384304511E+00
|
|
14 -0.1386413331E-13
|
|
15 0.2170807330E-15
|
|
16 0.1611564600E-15
|
|
17 0.1735264812E-14
|
|
18 0.1070865095E-14
|
|
19 -0.9602003260E-02
|
|
20 0.5637028556E-15
|
|
21 -0.4978853873E-15
|
|
22 0.1818122813E+00
|
|
23 -0.5619453123E-14
|
|
24 0.1017068467E-14
|
|
25 0.1666035188E-15
|
|
26 -0.5662223874E-15
|
|
27 0.3996187131E-15
|
|
28 0.4044529370E+00
|
|
29 0.6818568648E+00
|
|
30 0.4197410519E-15
|
|
31 -0.1044173070E-15
|
|
32 0.5562886118E-15
|
|
33 0.1481267384E-14
|
|
34 0.9602003260E-02
|
|
35 0.8459220926E-15
|
|
36 0.3291001942E-16
|
|
37 -0.1818122813E+00
|
|
38 0.1290496989E-14
|
|
39 0.3856779172E-14
|
|
40 -0.5985899070E-15
|
|
41 -0.6724872268E-15
|
|
42 0.1271077527E-14
|
|
43 0.4044529370E+00
|
|
44 -0.6818568648E+00
|
|
45 -0.9647102919E-15
|
|
46 0.1747173867E-16
|
|
47 -0.1410674612E-14
|
|
48 -0.2362848843E-14
|
|
49 0.1897316295E-01
|
|
50 -0.5459283590E-16
|
|
51 0.4429556770E-15
|
|
52 -0.2102801719E+00
|
|
53 0.7831303126E-15
|
|
54 -0.1104636242E-14
|
|
55 0.4854904446E-15
|
|
56 -0.1010276155E-14
|
|
57 0.5247858304E-15
|
|
58 -0.2624542097E+00
|
|
59 0.6783323443E+00
|
|
60 -0.1119171096E-14
|
|
61 -0.1330724356E-15
|
|
62 0.9226237256E-15
|
|
63 -0.4842020416E-14
|
|
64 -0.1897316295E-01
|
|
65 -0.2848191786E-15
|
|
66 0.2128640334E-15
|
|
67 0.2102801719E+00
|
|
68 -0.1739419224E-14
|
|
69 0.3266393725E-14
|
|
70 -0.4917069517E-16
|
|
71 -0.8206730794E-17
|
|
72 0.5737749477E-16
|
|
73 -0.2624542097E+00
|
|
74 -0.6783323443E+00
|
|
75 -0.5498294076E-15
|
|
76 -0.2016904565E-14
|
|
77 -0.4684811831E-14
|
|
78 0.7663357926E-14
|
|
79 -0.1903121308E-13
|
|
80 -0.1138207745E-14
|
|
81 -0.7462562932E-15
|
|
82 0.5744626898E-13
|
|
83 0.2073373374E-14
|
|
84 -0.1336917538E-14
|
|
85 -0.2660992417E-16
|
|
86 -0.2137796847E-15
|
|
87 0.2403899673E-15
|
|
88 -0.5919773088E+00
|
|
89 -0.2263871904E-13
|
|
90 -0.1219573154E-15
|
|
91 -0.2306492532E-14
|
|
92 -0.5822150126E-15
|
|
93 0.1341927295E-13
|
|
94 0.7459108700E-16
|
|
95 -0.2828132663E-15
|
|
96 0.3357032752E-14
|
|
97 0.1907051202E-14
|
|
98 -0.1444704401E+00
|
|
99 -0.6137184416E-15
|
|
100 0.2447454706E-15
|
|
101 0.1576264672E-14
|
|
102 0.1323183830E-16
|
|
103 0.1444704401E+00
|
|
104 0.4568199850E-15
|
|
105 -0.5024079010E-16
|
|
106 0.9637557547E-15
|
|
107 -0.3773205481E-15
|
|
108 -0.8412791895E-01
|
|
109 -0.3006885418E-15
|
|
110 -0.8965234703E-15
|
|
111 -0.8886319521E-16
|
|
112 -0.1409599244E-14
|
|
113 0.8412791895E-01
|
|
114 0.2178288635E-15
|
|
115 -0.8740492143E-15
|
|
Sym= 1
|
|
Ene= 1.69352765346509
|
|
Spin= Alpha
|
|
Occup= 5.849112058697820E-004
|
|
1 0.3861997810E-15
|
|
2 -0.6487630591E-15
|
|
3 0.5784656220E-14
|
|
4 0.8015197494E-14
|
|
5 -0.1019586847E-15
|
|
6 0.2049514218E-14
|
|
7 -0.7788165857E-13
|
|
8 -0.3693228994E-14
|
|
9 -0.3128908299E-14
|
|
10 0.5875744121E-15
|
|
11 0.5354101523E-15
|
|
12 -0.1122984507E-14
|
|
13 -0.2109264986E+00
|
|
14 -0.1526456263E-13
|
|
15 -0.3170642234E-15
|
|
16 -0.1356918673E-15
|
|
17 -0.8362075541E-16
|
|
18 0.2560611453E-14
|
|
19 0.1540426037E+00
|
|
20 -0.8896024303E-15
|
|
21 -0.1097105249E-14
|
|
22 0.5899704024E-01
|
|
23 0.1612390385E-14
|
|
24 0.1845156432E-14
|
|
25 -0.3598754632E-17
|
|
26 0.4441611036E-16
|
|
27 -0.4081723738E-16
|
|
28 0.2058296320E+00
|
|
29 -0.3218091527E+00
|
|
30 -0.1595729060E-14
|
|
31 -0.6445904585E-16
|
|
32 -0.3032422558E-14
|
|
33 0.2715950198E-14
|
|
34 -0.1540426037E+00
|
|
35 -0.9799850752E-15
|
|
36 0.1247930449E-14
|
|
37 -0.5899704024E-01
|
|
38 -0.2414359027E-14
|
|
39 0.3099197906E-14
|
|
40 0.3186029194E-15
|
|
41 0.4259968253E-16
|
|
42 -0.3612023094E-15
|
|
43 0.2058296320E+00
|
|
44 0.3218091527E+00
|
|
45 0.6866537543E-15
|
|
46 -0.3528670132E-15
|
|
47 -0.1085663887E-14
|
|
48 -0.1857704167E-14
|
|
49 0.1525986527E+00
|
|
50 0.1456602211E-14
|
|
51 -0.8193438289E-15
|
|
52 0.6175019885E-01
|
|
53 -0.1361560496E-14
|
|
54 0.1052729705E-14
|
|
55 -0.2635819698E-15
|
|
56 0.1288295759E-15
|
|
57 0.1347518329E-15
|
|
58 0.3022795219E+00
|
|
59 0.4860987761E-01
|
|
60 0.2904685945E-15
|
|
61 0.1278279490E-15
|
|
62 0.3589393869E-16
|
|
63 -0.5031234812E-14
|
|
64 -0.1525986527E+00
|
|
65 -0.3274337188E-15
|
|
66 0.3731339170E-15
|
|
67 -0.6175019885E-01
|
|
68 0.2234730894E-15
|
|
69 0.1178900042E-14
|
|
70 0.5284079004E-16
|
|
71 -0.2863925184E-15
|
|
72 0.2335511665E-15
|
|
73 0.3022795219E+00
|
|
74 -0.4860987761E-01
|
|
75 -0.1399189101E-14
|
|
76 -0.4940990868E-15
|
|
77 -0.3002611176E-14
|
|
78 0.5122928293E-14
|
|
79 -0.2140228110E-13
|
|
80 -0.9807925356E-15
|
|
81 -0.2619160879E-15
|
|
82 0.7442320186E-13
|
|
83 0.1057147395E-14
|
|
84 -0.1539051728E-14
|
|
85 -0.3411564172E-15
|
|
86 0.5840632014E-15
|
|
87 -0.2429071546E-15
|
|
88 0.7600727525E-01
|
|
89 -0.1265228518E-13
|
|
90 -0.1337451650E-15
|
|
91 -0.9027325833E-15
|
|
92 -0.5697416067E-15
|
|
93 0.1054143687E-13
|
|
94 0.8896263174E-16
|
|
95 0.3502685678E-15
|
|
96 -0.2344428128E-14
|
|
97 0.2222475743E-14
|
|
98 -0.5979308469E+00
|
|
99 0.6116331709E-15
|
|
100 -0.5143925759E-15
|
|
101 -0.1019239628E-14
|
|
102 -0.8842936079E-15
|
|
103 0.5979308469E+00
|
|
104 -0.3193324927E-15
|
|
105 0.4114591075E-15
|
|
106 -0.1219376246E-14
|
|
107 0.1678084980E-14
|
|
108 -0.5321201769E+00
|
|
109 0.8417451593E-15
|
|
110 0.1232001781E-14
|
|
111 0.7872495650E-15
|
|
112 0.2609658509E-15
|
|
113 0.5321201769E+00
|
|
114 -0.3539495519E-15
|
|
115 -0.8168480148E-16
|
|
Sym= 1
|
|
Ene= 0.949219826508630
|
|
Spin= Alpha
|
|
Occup= 5.827233810258790E-004
|
|
1 -0.2283624985E-15
|
|
2 -0.2209892203E-14
|
|
3 0.1215379039E-14
|
|
4 0.1806562978E+00
|
|
5 -0.2766894705E-16
|
|
6 -0.7816628929E-15
|
|
7 -0.1650821258E+01
|
|
8 0.7465322257E-14
|
|
9 -0.4507658342E-15
|
|
10 -0.6965543013E-16
|
|
11 0.3355368882E-15
|
|
12 -0.2658814985E-15
|
|
13 -0.1498036419E-13
|
|
14 -0.3163980665E+00
|
|
15 -0.2314686524E-15
|
|
16 -0.1024838696E-14
|
|
17 -0.2457617874E-14
|
|
18 0.3260164798E-14
|
|
19 -0.3427639734E+00
|
|
20 -0.1166695651E-14
|
|
21 -0.1376707659E-15
|
|
22 0.1627589528E+01
|
|
23 0.3708335044E-14
|
|
24 0.7164533348E-14
|
|
25 -0.7668307683E-15
|
|
26 0.6973995213E-15
|
|
27 0.6943187348E-16
|
|
28 -0.4377851651E+00
|
|
29 0.1068477303E+00
|
|
30 -0.4546330437E-15
|
|
31 -0.8508853672E-15
|
|
32 -0.3696816465E-14
|
|
33 0.1085542866E-13
|
|
34 -0.3427639734E+00
|
|
35 -0.7047434155E-15
|
|
36 -0.1265790233E-14
|
|
37 0.1627589528E+01
|
|
38 0.4137451773E-14
|
|
39 -0.1374523960E-14
|
|
40 -0.1272853729E-14
|
|
41 0.1061552506E-14
|
|
42 0.2113016487E-15
|
|
43 0.4377851651E+00
|
|
44 0.1068477303E+00
|
|
45 0.4222910735E-15
|
|
46 0.3984001545E-15
|
|
47 0.2219097365E-14
|
|
48 -0.8480865339E-14
|
|
49 0.1412939595E+00
|
|
50 -0.1066907654E-14
|
|
51 -0.6352337783E-15
|
|
52 -0.1301080595E+01
|
|
53 0.4437747261E-15
|
|
54 0.3730469837E-14
|
|
55 0.4086923789E-15
|
|
56 -0.1038267599E-14
|
|
57 0.6295753688E-15
|
|
58 0.2916846285E+00
|
|
59 0.5782230194E-01
|
|
60 -0.2049422417E-15
|
|
61 -0.4474460725E-15
|
|
62 0.1352300616E-14
|
|
63 -0.6024844578E-14
|
|
64 0.1412939595E+00
|
|
65 0.5783729433E-15
|
|
66 -0.8991273475E-15
|
|
67 -0.1301080595E+01
|
|
68 -0.3270971282E-14
|
|
69 -0.9355577212E-15
|
|
70 0.2109806585E-15
|
|
71 -0.2142432093E-15
|
|
72 0.3261619228E-17
|
|
73 -0.2916846285E+00
|
|
74 0.5782230194E-01
|
|
75 0.1119695357E-14
|
|
76 -0.2655408152E-15
|
|
77 -0.1781208163E-16
|
|
78 0.3668177480E-14
|
|
79 -0.4219935618E+00
|
|
80 0.1270403289E-14
|
|
81 0.3725769538E-15
|
|
82 0.1503625317E+01
|
|
83 -0.3898269046E-14
|
|
84 -0.1456860522E-14
|
|
85 0.9064258943E-16
|
|
86 -0.6705744337E-15
|
|
87 0.5799314568E-15
|
|
88 0.2222806863E-13
|
|
89 -0.3242510345E+00
|
|
90 -0.1133550615E-15
|
|
91 -0.2201617109E-15
|
|
92 0.1180632829E-15
|
|
93 0.2517260897E+00
|
|
94 -0.3528759174E-15
|
|
95 0.1713803547E-15
|
|
96 -0.1604990123E-14
|
|
97 -0.1656573231E-17
|
|
98 0.1293151712E-01
|
|
99 -0.8086844553E-15
|
|
100 0.7811674473E-17
|
|
101 -0.3840144211E-14
|
|
102 0.3213013612E-14
|
|
103 0.1293151712E-01
|
|
104 -0.2281519461E-15
|
|
105 0.2211607734E-15
|
|
106 0.2295898739E-14
|
|
107 -0.4901099249E-15
|
|
108 0.1453988346E+00
|
|
109 -0.5704563817E-15
|
|
110 -0.3366785908E-15
|
|
111 0.8645462002E-15
|
|
112 -0.1929251921E-15
|
|
113 0.1453988346E+00
|
|
114 0.6933010119E-15
|
|
115 0.9372552801E-16
|
|
Sym= 1
|
|
Ene= 1.95216497058463
|
|
Spin= Alpha
|
|
Occup= 5.341343441501120E-004
|
|
1 -0.7325016894E-12
|
|
2 -0.3062653320E-11
|
|
3 0.4426136525E-11
|
|
4 -0.1805546962E-15
|
|
5 -0.1330935382E-01
|
|
6 0.1877485593E-11
|
|
7 0.5602503236E-15
|
|
8 -0.1745161133E+00
|
|
9 0.5686404314E-11
|
|
10 0.2060254549E-12
|
|
11 0.1401875102E-11
|
|
12 -0.1607901818E-11
|
|
13 0.2642875275E-15
|
|
14 -0.1076716334E-15
|
|
15 0.1319196641E+00
|
|
16 0.9076763830E-01
|
|
17 0.3493108985E+00
|
|
18 -0.4418143209E+00
|
|
19 -0.3926090125E-15
|
|
20 -0.2351891434E-01
|
|
21 0.1718747141E-01
|
|
22 -0.1594972853E-16
|
|
23 0.2342030396E+00
|
|
24 0.2616835190E+00
|
|
25 0.1413964377E+00
|
|
26 -0.1947253295E-01
|
|
27 -0.1219237879E+00
|
|
28 0.3126706766E-17
|
|
29 -0.1268268705E-15
|
|
30 0.2937617671E+00
|
|
31 -0.9076763830E-01
|
|
32 -0.3493108985E+00
|
|
33 0.4418143209E+00
|
|
34 -0.6083301926E-15
|
|
35 -0.2351891434E-01
|
|
36 -0.1718747141E-01
|
|
37 0.6288280633E-15
|
|
38 0.2342030396E+00
|
|
39 -0.2616835190E+00
|
|
40 -0.1413964377E+00
|
|
41 0.1947253295E-01
|
|
42 0.1219237879E+00
|
|
43 0.2773337992E-16
|
|
44 -0.1240895895E-15
|
|
45 0.2937617671E+00
|
|
46 -0.1045150407E-01
|
|
47 -0.5926534924E-02
|
|
48 0.8614576606E+00
|
|
49 -0.2810288239E-15
|
|
50 -0.3992879087E+00
|
|
51 0.5213426043E-01
|
|
52 0.9942632725E-16
|
|
53 0.2564777087E+00
|
|
54 0.2732043487E+00
|
|
55 -0.2095143583E+00
|
|
56 0.3904716924E+00
|
|
57 -0.1809574461E+00
|
|
58 -0.2416936552E-15
|
|
59 -0.1294256979E-16
|
|
60 0.1056941620E+00
|
|
61 0.1045150407E-01
|
|
62 0.5926534930E-02
|
|
63 -0.8614576606E+00
|
|
64 0.1236540981E-14
|
|
65 -0.3992879087E+00
|
|
66 -0.5213426043E-01
|
|
67 -0.7698126241E-15
|
|
68 0.2564777087E+00
|
|
69 -0.2732043487E+00
|
|
70 0.2095143583E+00
|
|
71 -0.3904716924E+00
|
|
72 0.1809574461E+00
|
|
73 -0.1231196479E-15
|
|
74 0.8700061615E-16
|
|
75 0.1056941620E+00
|
|
76 0.5872338824E-12
|
|
77 0.2205625948E-11
|
|
78 -0.5069155229E-11
|
|
79 0.3341479992E-15
|
|
80 0.1099403473E+00
|
|
81 0.9354070771E-14
|
|
82 0.1229975816E-15
|
|
83 -0.9487909208E+00
|
|
84 -0.6542167140E-12
|
|
85 0.1597198308E-12
|
|
86 -0.2863711213E-12
|
|
87 0.1266506704E-12
|
|
88 -0.1444211792E-15
|
|
89 -0.7699492283E-16
|
|
90 0.4030543444E+00
|
|
91 0.2971521075E-11
|
|
92 0.5521328601E-11
|
|
93 -0.3944859367E-15
|
|
94 0.5213960313E+00
|
|
95 0.3282148184E-11
|
|
96 0.4071513022E+00
|
|
97 -0.2978032736E+00
|
|
98 0.4490438241E-15
|
|
99 -0.2575815238E+00
|
|
100 -0.4875519661E+00
|
|
101 -0.4071513022E+00
|
|
102 0.2978032736E+00
|
|
103 -0.2173452818E-15
|
|
104 -0.2575815238E+00
|
|
105 0.4875519661E+00
|
|
106 -0.5803343622E+00
|
|
107 0.1477487812E+00
|
|
108 0.3781251136E-15
|
|
109 -0.2490660575E+00
|
|
110 0.2958419478E+00
|
|
111 0.5803343622E+00
|
|
112 -0.1477487812E+00
|
|
113 -0.3802640358E-15
|
|
114 -0.2490660576E+00
|
|
115 -0.2958419478E+00
|
|
Sym= 1
|
|
Ene= 1.91055769910704
|
|
Spin= Alpha
|
|
Occup= 5.248691471765260E-004
|
|
1 0.1899191636E+00
|
|
2 0.8231292804E+00
|
|
3 -0.2257520882E+00
|
|
4 -0.1101496089E-15
|
|
5 -0.8754399322E-13
|
|
6 0.4013860750E-01
|
|
7 0.2820430674E-15
|
|
8 -0.1009455906E-11
|
|
9 0.3574995067E+00
|
|
10 -0.1390030775E+00
|
|
11 0.3182267862E+00
|
|
12 -0.1792237061E+00
|
|
13 -0.1149571363E-14
|
|
14 -0.2802830128E-15
|
|
15 -0.2185109897E-12
|
|
16 0.1304287795E-01
|
|
17 0.6358086673E-02
|
|
18 -0.1345470035E+01
|
|
19 -0.9144686503E-15
|
|
20 0.2598404189E+00
|
|
21 -0.3710039691E+00
|
|
22 0.8331958401E-15
|
|
23 -0.4256842649E-01
|
|
24 -0.1805872794E+00
|
|
25 0.1648187274E+00
|
|
26 0.1770603690E-01
|
|
27 -0.1825248196E+00
|
|
28 -0.4388071626E-15
|
|
29 -0.6009936599E-15
|
|
30 -0.4519488171E+00
|
|
31 0.1304287795E-01
|
|
32 0.6358086675E-02
|
|
33 -0.1345470035E+01
|
|
34 -0.3116182229E-15
|
|
35 -0.2598404189E+00
|
|
36 -0.3710039691E+00
|
|
37 -0.1079670809E-14
|
|
38 0.4256842649E-01
|
|
39 -0.1805872794E+00
|
|
40 0.1648187274E+00
|
|
41 0.1770603690E-01
|
|
42 -0.1825248196E+00
|
|
43 0.2321387654E-15
|
|
44 0.2241524834E-16
|
|
45 0.4519488171E+00
|
|
46 0.1783980398E+00
|
|
47 0.8024663771E+00
|
|
48 -0.9987226034E+00
|
|
49 -0.7658516957E-15
|
|
50 0.5408558458E+00
|
|
51 0.1448792360E+00
|
|
52 0.8205852970E-15
|
|
53 -0.3810618639E+00
|
|
54 -0.1089193445E+01
|
|
55 -0.4687069753E-01
|
|
56 -0.5329263088E+00
|
|
57 0.5797969454E+00
|
|
58 0.5548463740E-15
|
|
59 -0.2492799466E-15
|
|
60 -0.3729437946E+00
|
|
61 0.1783980398E+00
|
|
62 0.8024663771E+00
|
|
63 -0.9987226034E+00
|
|
64 0.8975444887E-15
|
|
65 -0.5408558458E+00
|
|
66 0.1448792360E+00
|
|
67 0.3604137614E-15
|
|
68 0.3810618639E+00
|
|
69 -0.1089193445E+01
|
|
70 -0.4687069753E-01
|
|
71 -0.5329263088E+00
|
|
72 0.5797969454E+00
|
|
73 0.3250515512E-15
|
|
74 -0.1695575574E-15
|
|
75 0.3729437946E+00
|
|
76 -0.3174740340E+00
|
|
77 -0.1267525259E+01
|
|
78 0.2482847494E+01
|
|
79 0.1227862784E-15
|
|
80 0.8913479637E-13
|
|
81 -0.1188437394E+00
|
|
82 -0.5623475936E-15
|
|
83 -0.6476442920E-12
|
|
84 -0.3551248285E+00
|
|
85 -0.6486198304E-01
|
|
86 -0.4035161536E+00
|
|
87 0.4683780425E+00
|
|
88 -0.4500296718E-15
|
|
89 0.1575327258E-15
|
|
90 -0.9648611165E-13
|
|
91 0.4285998725E-01
|
|
92 0.1816818753E+00
|
|
93 -0.7375356193E-15
|
|
94 -0.8382561641E-13
|
|
95 -0.9310166071E-01
|
|
96 -0.3883860669E+00
|
|
97 0.4028715649E+00
|
|
98 0.7269053429E-15
|
|
99 0.2636330537E+00
|
|
100 0.1767809387E+00
|
|
101 -0.3883860669E+00
|
|
102 0.4028715649E+00
|
|
103 -0.3364309688E-16
|
|
104 -0.2636330537E+00
|
|
105 0.1767809387E+00
|
|
106 0.5812993092E+00
|
|
107 0.1912705837E+00
|
|
108 0.4580736897E-15
|
|
109 0.3716203607E+00
|
|
110 -0.8992508389E-01
|
|
111 0.5812993092E+00
|
|
112 0.1912705837E+00
|
|
113 -0.4938568683E-15
|
|
114 -0.3716203607E+00
|
|
115 -0.8992508389E-01
|
|
Sym= 1
|
|
Ene= 1.70057542950717
|
|
Spin= Alpha
|
|
Occup= 4.994289523897700E-004
|
|
1 -0.7858393846E-16
|
|
2 0.2337853410E-16
|
|
3 0.5025970253E-14
|
|
4 -0.1333787833E+00
|
|
5 0.5390116634E-16
|
|
6 0.5811350714E-15
|
|
7 -0.2334700204E-01
|
|
8 -0.3973440125E-14
|
|
9 0.2196390659E-14
|
|
10 -0.3602827942E-15
|
|
11 0.4819612448E-15
|
|
12 -0.1216788888E-15
|
|
13 -0.1253007240E-14
|
|
14 0.4919831556E+00
|
|
15 -0.4669479090E-17
|
|
16 -0.7000615271E-15
|
|
17 -0.1144783886E-14
|
|
18 0.2378259377E-14
|
|
19 -0.3384205502E-02
|
|
20 0.1461095004E-14
|
|
21 0.8615494695E-15
|
|
22 -0.6049094024E-01
|
|
23 -0.5321705268E-15
|
|
24 -0.2486147448E-14
|
|
25 -0.5916754974E-15
|
|
26 0.1439899508E-15
|
|
27 0.4476856281E-15
|
|
28 0.5130585532E-01
|
|
29 -0.3511690827E-01
|
|
30 -0.7061466807E-15
|
|
31 -0.2591675962E-15
|
|
32 0.2520965719E-15
|
|
33 -0.3789335862E-14
|
|
34 -0.3384205502E-02
|
|
35 0.4861517904E-15
|
|
36 0.4378679211E-15
|
|
37 -0.6049094024E-01
|
|
38 -0.4664032959E-14
|
|
39 0.3422818334E-14
|
|
40 0.1631392887E-15
|
|
41 -0.9380059971E-15
|
|
42 0.7748667904E-15
|
|
43 -0.5130585532E-01
|
|
44 -0.3511690827E-01
|
|
45 0.3758953504E-15
|
|
46 -0.1557191732E-15
|
|
47 -0.1322316321E-14
|
|
48 0.2327140961E-14
|
|
49 0.6956207316E-01
|
|
50 -0.4838770123E-17
|
|
51 -0.3285065611E-16
|
|
52 0.1690928195E+00
|
|
53 -0.3545688317E-15
|
|
54 0.4393840496E-15
|
|
55 0.4102784488E-15
|
|
56 -0.3405529143E-15
|
|
57 -0.6972536027E-16
|
|
58 0.4381738613E+00
|
|
59 0.1789091126E+00
|
|
60 -0.7879595859E-15
|
|
61 0.8305615111E-15
|
|
62 -0.8478080743E-15
|
|
63 -0.4925627471E-15
|
|
64 0.6956207316E-01
|
|
65 -0.1708159696E-14
|
|
66 -0.1007760935E-15
|
|
67 0.1690928195E+00
|
|
68 0.4220500145E-14
|
|
69 0.3010637891E-14
|
|
70 0.1602983374E-15
|
|
71 -0.6515556911E-15
|
|
72 0.4912578168E-15
|
|
73 -0.4381738613E+00
|
|
74 0.1789091126E+00
|
|
75 0.5727834987E-15
|
|
76 0.3970348089E-15
|
|
77 0.1627423014E-14
|
|
78 -0.4930565645E-14
|
|
79 0.1086054758E+00
|
|
80 -0.3899514591E-15
|
|
81 0.5439327499E-16
|
|
82 -0.7012559045E-01
|
|
83 0.8663601943E-15
|
|
84 -0.3379639434E-15
|
|
85 -0.3140656365E-15
|
|
86 -0.3540571560E-15
|
|
87 0.6681227005E-15
|
|
88 -0.1798328751E-15
|
|
89 -0.2347944461E+00
|
|
90 0.3742062242E-15
|
|
91 0.6521106144E-15
|
|
92 0.1506600953E-15
|
|
93 0.6601246381E+00
|
|
94 0.1476853437E-15
|
|
95 0.1379154812E-15
|
|
96 -0.1398513608E-14
|
|
97 0.3103553527E-15
|
|
98 -0.4430413819E-01
|
|
99 0.7101757037E-15
|
|
100 -0.1772011490E-15
|
|
101 0.2483421499E-14
|
|
102 -0.1869794035E-14
|
|
103 -0.4430413819E-01
|
|
104 -0.1906204665E-15
|
|
105 -0.7373098044E-16
|
|
106 -0.8671763439E-15
|
|
107 0.5667490344E-15
|
|
108 -0.6576929039E+00
|
|
109 -0.3477327517E-16
|
|
110 0.4473140634E-16
|
|
111 -0.5288525316E-15
|
|
112 0.5910886367E-15
|
|
113 -0.6576929039E+00
|
|
114 -0.2026568182E-15
|
|
115 -0.2599692968E-15
|
|
Sym= 1
|
|
Ene= 1.67193765467220
|
|
Spin= Alpha
|
|
Occup= 4.458668130260430E-004
|
|
1 -0.1472925859E+00
|
|
2 -0.6517969611E+00
|
|
3 0.2042871417E+01
|
|
4 -0.1598179463E-15
|
|
5 -0.2352673916E-12
|
|
6 0.1133462032E+01
|
|
7 -0.1836056651E-15
|
|
8 0.1544948363E-11
|
|
9 -0.1248878905E+01
|
|
10 0.3957139808E-01
|
|
11 0.5307157861E-01
|
|
12 -0.9264339263E-01
|
|
13 0.3408668516E-15
|
|
14 -0.3566983714E-15
|
|
15 0.2952665215E-13
|
|
16 -0.2268358261E+00
|
|
17 -0.9813880741E+00
|
|
18 0.1190662944E+01
|
|
19 -0.1055698151E-14
|
|
20 -0.6429356684E+00
|
|
21 0.2159599084E+00
|
|
22 0.1163447778E-14
|
|
23 0.1277223189E+01
|
|
24 -0.6091999255E-01
|
|
25 0.6918178847E-01
|
|
26 -0.2208134240E+00
|
|
27 0.1516318090E+00
|
|
28 0.7744822788E-16
|
|
29 0.9825614687E-16
|
|
30 -0.2721180646E+00
|
|
31 -0.2268358261E+00
|
|
32 -0.9813880741E+00
|
|
33 0.1190662944E+01
|
|
34 -0.1589393407E-16
|
|
35 0.6429356684E+00
|
|
36 0.2159599084E+00
|
|
37 0.5761396560E-16
|
|
38 -0.1277223189E+01
|
|
39 -0.6091999255E-01
|
|
40 0.6918178847E-01
|
|
41 -0.2208134240E+00
|
|
42 0.1516318090E+00
|
|
43 0.8145201220E-15
|
|
44 0.9318698020E-16
|
|
45 0.2721180646E+00
|
|
46 -0.1662140205E+00
|
|
47 -0.6767320315E+00
|
|
48 0.3547883037E+00
|
|
49 -0.1292919438E-14
|
|
50 -0.1283135739E-02
|
|
51 -0.2926195432E-01
|
|
52 0.5076057467E-15
|
|
53 -0.3781739601E+00
|
|
54 0.1311351097E+00
|
|
55 -0.1623316371E-01
|
|
56 -0.1075859100E+00
|
|
57 0.1238189498E+00
|
|
58 -0.4662419991E-16
|
|
59 0.8562374970E-15
|
|
60 -0.2824240064E+00
|
|
61 -0.1662140205E+00
|
|
62 -0.6767320315E+00
|
|
63 0.3547883037E+00
|
|
64 0.9840946745E-15
|
|
65 0.1283135737E-02
|
|
66 -0.2926195432E-01
|
|
67 -0.9802347338E-15
|
|
68 0.3781739601E+00
|
|
69 0.1311351097E+00
|
|
70 -0.1623316371E-01
|
|
71 -0.1075859100E+00
|
|
72 0.1238189498E+00
|
|
73 0.2633801313E-15
|
|
74 -0.1323774262E-16
|
|
75 0.2824240064E+00
|
|
76 -0.1714596509E+00
|
|
77 -0.6869302892E+00
|
|
78 0.4967122617E+00
|
|
79 0.1666187308E-15
|
|
80 0.1471495465E-13
|
|
81 0.1953255494E+00
|
|
82 -0.1276499942E-15
|
|
83 0.1083930927E-11
|
|
84 -0.5604630885E+00
|
|
85 -0.1397131109E+00
|
|
86 -0.1150392031E+00
|
|
87 0.2547523262E+00
|
|
88 -0.1156060605E-15
|
|
89 0.3666813104E-15
|
|
90 -0.9485437753E-13
|
|
91 0.2261428905E+00
|
|
92 -0.9238190300E+00
|
|
93 -0.3869781103E-15
|
|
94 0.2884949752E-13
|
|
95 0.5838677884E+00
|
|
96 0.5924077752E-01
|
|
97 -0.7506016458E+00
|
|
98 -0.8743469959E-18
|
|
99 -0.2457426977E+00
|
|
100 0.4521498119E+00
|
|
101 0.5924077753E-01
|
|
102 -0.7506016458E+00
|
|
103 0.8325478719E-16
|
|
104 0.2457426977E+00
|
|
105 0.4521498119E+00
|
|
106 0.5493966046E+00
|
|
107 -0.3438016975E+00
|
|
108 0.2573129155E-15
|
|
109 -0.1404639560E+00
|
|
110 -0.9888526269E-01
|
|
111 0.5493966046E+00
|
|
112 -0.3438016975E+00
|
|
113 -0.1452021382E-15
|
|
114 0.1404639560E+00
|
|
115 -0.9888526269E-01
|
|
Sym= 1
|
|
Ene= 2.14493905161973
|
|
Spin= Alpha
|
|
Occup= 4.427798566812890E-004
|
|
1 0.2209973267E+00
|
|
2 0.8896188783E+00
|
|
3 -0.1414056174E+01
|
|
4 -0.3329033197E-15
|
|
5 -0.3537738198E-12
|
|
6 -0.5280680617E+00
|
|
7 -0.2209679986E-15
|
|
8 -0.3837327794E-11
|
|
9 0.1398118765E+01
|
|
10 0.2295620749E+00
|
|
11 0.7139774499E+00
|
|
12 -0.9435389019E+00
|
|
13 0.1100420583E-14
|
|
14 0.2439282137E-15
|
|
15 -0.1005381538E-12
|
|
16 -0.2316391697E+00
|
|
17 -0.9380245621E+00
|
|
18 0.1227555619E+01
|
|
19 0.9153238244E-15
|
|
20 -0.2251024990E+00
|
|
21 0.2916962499E+00
|
|
22 -0.1059920382E-14
|
|
23 0.8103539808E+00
|
|
24 -0.6986349402E+00
|
|
25 -0.1844898523E+00
|
|
26 0.6454310262E+00
|
|
27 -0.4609413820E+00
|
|
28 0.7676549586E-15
|
|
29 0.1408103964E-14
|
|
30 -0.5370513442E+00
|
|
31 -0.2316391697E+00
|
|
32 -0.9380245621E+00
|
|
33 0.1227555619E+01
|
|
34 -0.8415253616E-15
|
|
35 0.2251024990E+00
|
|
36 0.2916962499E+00
|
|
37 0.2125732137E-14
|
|
38 -0.8103539808E+00
|
|
39 -0.6986349402E+00
|
|
40 -0.1844898523E+00
|
|
41 0.6454310262E+00
|
|
42 -0.4609413820E+00
|
|
43 0.9341725087E-15
|
|
44 0.3254587610E-16
|
|
45 0.5370513442E+00
|
|
46 0.1169743067E+00
|
|
47 0.4875830053E+00
|
|
48 -0.2474321683E+00
|
|
49 -0.8065435770E-15
|
|
50 0.5647938779E-01
|
|
51 -0.1930944350E+00
|
|
52 0.1301124417E-14
|
|
53 -0.4184107205E+00
|
|
54 0.1118600615E+00
|
|
55 0.2968978823E-01
|
|
56 -0.3518158082E-01
|
|
57 0.5491730490E-02
|
|
58 -0.6989122143E-15
|
|
59 0.8514338916E-15
|
|
60 -0.5342171380E+00
|
|
61 0.1169743067E+00
|
|
62 0.4875830053E+00
|
|
63 -0.2474321683E+00
|
|
64 -0.1754803383E-15
|
|
65 -0.5647938779E-01
|
|
66 -0.1930944350E+00
|
|
67 -0.1318152026E-14
|
|
68 0.4184107205E+00
|
|
69 0.1118600615E+00
|
|
70 0.2968978823E-01
|
|
71 -0.3518158082E-01
|
|
72 0.5491730490E-02
|
|
73 -0.1726919735E-15
|
|
74 0.5804412084E-15
|
|
75 0.5342171380E+00
|
|
76 -0.6439923841E-01
|
|
77 -0.2949270166E+00
|
|
78 -0.3400749718E+00
|
|
79 0.2186028805E-15
|
|
80 0.6759368155E-12
|
|
81 0.1181398014E+00
|
|
82 -0.5286587588E-15
|
|
83 -0.6013305314E-11
|
|
84 -0.1697109505E-01
|
|
85 0.3359203440E-01
|
|
86 -0.2160101100E+00
|
|
87 0.1824181754E+00
|
|
88 -0.8237431565E-15
|
|
89 0.9444032977E-15
|
|
90 0.3362894918E-12
|
|
91 0.1582527050E+01
|
|
92 -0.5005891223E+00
|
|
93 -0.2144783339E-16
|
|
94 0.7349138885E-12
|
|
95 -0.1694148089E+00
|
|
96 -0.1274923530E+01
|
|
97 0.4200858796E+00
|
|
98 -0.1317580462E-15
|
|
99 -0.2320318867E+00
|
|
100 -0.1468407154E+00
|
|
101 -0.1274923530E+01
|
|
102 0.4200858796E+00
|
|
103 -0.2850936178E-15
|
|
104 0.2320318867E+00
|
|
105 -0.1468407154E+00
|
|
106 0.6596202652E+00
|
|
107 -0.3546184673E+00
|
|
108 -0.3476979319E-15
|
|
109 -0.1383680638E+00
|
|
110 0.1742505938E+00
|
|
111 0.6596202652E+00
|
|
112 -0.3546184673E+00
|
|
113 0.4136442881E-15
|
|
114 0.1383680638E+00
|
|
115 0.1742505938E+00
|
|
Sym= 1
|
|
Ene= 1.76418441386228
|
|
Spin= Alpha
|
|
Occup= 4.159404676995040E-004
|
|
1 0.1027850810E-12
|
|
2 0.3684697576E-12
|
|
3 -0.1814582799E-11
|
|
4 -0.2704480219E-15
|
|
5 0.2143597665E+00
|
|
6 -0.1479877152E-12
|
|
7 0.1512984997E-14
|
|
8 -0.1200063035E+01
|
|
9 -0.1510438022E-11
|
|
10 0.1195517945E-12
|
|
11 -0.2980068751E-12
|
|
12 0.1784550752E-12
|
|
13 0.9019380302E-15
|
|
14 -0.5068292460E-15
|
|
15 -0.6407372821E+00
|
|
16 0.2489683682E-01
|
|
17 0.6063400035E-01
|
|
18 0.1394272569E+01
|
|
19 -0.1506418079E-14
|
|
20 -0.9471000373E+00
|
|
21 0.4363376326E+00
|
|
22 0.3942123031E-15
|
|
23 0.1555932476E+01
|
|
24 -0.1126812811E+01
|
|
25 0.1910280583E-01
|
|
26 0.1596636850E+00
|
|
27 -0.1787663823E+00
|
|
28 0.1087906826E-15
|
|
29 -0.5100365532E-15
|
|
30 -0.1721754473E+00
|
|
31 -0.2489683682E-01
|
|
32 -0.6063400035E-01
|
|
33 -0.1394272569E+01
|
|
34 0.2464440112E-15
|
|
35 -0.9471000373E+00
|
|
36 -0.4363376326E+00
|
|
37 -0.9174932898E-15
|
|
38 0.1555932476E+01
|
|
39 0.1126812811E+01
|
|
40 -0.1910280583E-01
|
|
41 -0.1596636850E+00
|
|
42 0.1787663823E+00
|
|
43 0.7825304979E-15
|
|
44 -0.3120809886E-15
|
|
45 -0.1721754473E+00
|
|
46 0.1956667458E+00
|
|
47 0.7670584940E+00
|
|
48 -0.3948268692E+00
|
|
49 -0.5985518057E-15
|
|
50 -0.2559381473E+00
|
|
51 -0.1751177693E+00
|
|
52 0.6410704640E-15
|
|
53 0.1791275592E+00
|
|
54 0.5542156991E+00
|
|
55 0.1799562134E+00
|
|
56 0.1759175587E+00
|
|
57 -0.3558736129E+00
|
|
58 0.2323749754E-15
|
|
59 -0.1741370401E-15
|
|
60 -0.3219343771E+00
|
|
61 -0.1956667458E+00
|
|
62 -0.7670584940E+00
|
|
63 0.3948268692E+00
|
|
64 0.1851849075E-14
|
|
65 -0.2559381473E+00
|
|
66 0.1751177693E+00
|
|
67 -0.7845788611E-15
|
|
68 0.1791275592E+00
|
|
69 -0.5542156991E+00
|
|
70 -0.1799562134E+00
|
|
71 -0.1759175587E+00
|
|
72 0.3558736129E+00
|
|
73 0.3650859330E-15
|
|
74 -0.7683745967E-15
|
|
75 -0.3219343771E+00
|
|
76 -0.2045646737E-14
|
|
77 0.1859656256E-13
|
|
78 0.3219945172E-12
|
|
79 0.8539623024E-15
|
|
80 -0.9371997111E-01
|
|
81 -0.8542335318E-13
|
|
82 -0.7723167914E-15
|
|
83 -0.3685392011E+00
|
|
84 0.1875191060E-12
|
|
85 -0.1459285311E-13
|
|
86 0.5673111559E-13
|
|
87 -0.4213818219E-13
|
|
88 0.5635323810E-15
|
|
89 -0.3885036997E-15
|
|
90 0.2613488495E+00
|
|
91 -0.3688850258E-12
|
|
92 -0.8287499223E-12
|
|
93 -0.3500074366E-15
|
|
94 -0.4683131973E+00
|
|
95 -0.2590887943E-12
|
|
96 -0.5676214967E+00
|
|
97 -0.5464194531E+00
|
|
98 0.2124592562E-15
|
|
99 -0.3254158509E+00
|
|
100 0.1394735167E+00
|
|
101 0.5676214967E+00
|
|
102 0.5464194531E+00
|
|
103 0.7933319377E-15
|
|
104 -0.3254158509E+00
|
|
105 -0.1394735167E+00
|
|
106 0.3302881767E+00
|
|
107 -0.4528451938E+00
|
|
108 -0.2775061980E-15
|
|
109 -0.2494884683E+00
|
|
110 0.2706402163E+00
|
|
111 -0.3302881767E+00
|
|
112 0.4528451938E+00
|
|
113 -0.6647186281E-17
|
|
114 -0.2494884683E+00
|
|
115 -0.2706402163E+00
|
|
Sym= 1
|
|
Ene= 1.71433114435761
|
|
Spin= Alpha
|
|
Occup= 4.114286149292470E-004
|
|
1 0.3775296343E-16
|
|
2 0.2567042908E-14
|
|
3 0.6837141900E-14
|
|
4 0.9114411851E-15
|
|
5 0.5556133312E-15
|
|
6 0.1879796830E-14
|
|
7 -0.1701285450E-14
|
|
8 -0.4829488766E-14
|
|
9 0.1605740303E-14
|
|
10 -0.1105310435E-14
|
|
11 0.1003062890E-14
|
|
12 0.1022490565E-15
|
|
13 -0.6103731970E-01
|
|
14 -0.6643211894E-16
|
|
15 0.4047362035E-16
|
|
16 0.2058537704E-14
|
|
17 -0.2219107549E-14
|
|
18 -0.3363788301E-14
|
|
19 0.1234394658E-02
|
|
20 0.6334615797E-15
|
|
21 0.1155094782E-14
|
|
22 -0.1445109628E+00
|
|
23 0.2092846432E-14
|
|
24 -0.4419767741E-14
|
|
25 0.1824622999E-14
|
|
26 -0.1216982836E-14
|
|
27 -0.6076408515E-15
|
|
28 -0.4252089385E+00
|
|
29 0.2579172885E+00
|
|
30 -0.3341054048E-15
|
|
31 0.9204798484E-15
|
|
32 -0.3980558403E-15
|
|
33 -0.6854776834E-14
|
|
34 -0.1234394658E-02
|
|
35 -0.4611862616E-15
|
|
36 0.2140114060E-14
|
|
37 0.1445109628E+00
|
|
38 -0.3822011025E-14
|
|
39 0.1994996044E-14
|
|
40 0.1376374309E-14
|
|
41 -0.1293717573E-14
|
|
42 -0.8265692895E-16
|
|
43 -0.4252089385E+00
|
|
44 -0.2579172885E+00
|
|
45 0.4680654898E-15
|
|
46 -0.6830891004E-15
|
|
47 -0.2976012181E-14
|
|
48 0.7716735882E-14
|
|
49 0.2013573899E-01
|
|
50 -0.9668952260E-16
|
|
51 -0.1361621063E-14
|
|
52 0.1521449302E+00
|
|
53 0.8182566952E-16
|
|
54 -0.8610491231E-15
|
|
55 -0.5108274249E-16
|
|
56 -0.5976963546E-15
|
|
57 0.6487789809E-15
|
|
58 0.4378514652E+00
|
|
59 0.3176838261E+00
|
|
60 0.3003044691E-15
|
|
61 0.5153151931E-15
|
|
62 -0.2689657031E-14
|
|
63 0.3962645370E-14
|
|
64 -0.2013573899E-01
|
|
65 0.7157718806E-15
|
|
66 -0.1472907787E-15
|
|
67 -0.1521449302E+00
|
|
68 0.3500783336E-14
|
|
69 0.1779570012E-14
|
|
70 -0.1679694036E-15
|
|
71 0.6552264722E-15
|
|
72 -0.4872565725E-15
|
|
73 0.4378514652E+00
|
|
74 -0.3176838261E+00
|
|
75 -0.3837089699E-15
|
|
76 0.5752311116E-15
|
|
77 0.2045742218E-14
|
|
78 -0.5848191623E-14
|
|
79 -0.1072815360E-14
|
|
80 0.3735405118E-16
|
|
81 0.2088524345E-15
|
|
82 0.2078507350E-14
|
|
83 0.1197086944E-14
|
|
84 0.4015145815E-15
|
|
85 -0.2258443249E-15
|
|
86 0.3589482082E-15
|
|
87 -0.1331037924E-15
|
|
88 0.3869370267E-01
|
|
89 0.9865035648E-15
|
|
90 -0.5762528030E-15
|
|
91 -0.4772948644E-15
|
|
92 0.3563590136E-15
|
|
93 -0.3066380884E-15
|
|
94 0.3546535023E-15
|
|
95 -0.1888215376E-15
|
|
96 0.2645905589E-14
|
|
97 -0.2813757190E-14
|
|
98 0.5461178220E+00
|
|
99 -0.4819100923E-15
|
|
100 0.4594900777E-15
|
|
101 0.1829432720E-14
|
|
102 -0.1053589037E-14
|
|
103 -0.5461178220E+00
|
|
104 0.3410704338E-15
|
|
105 -0.4938665225E-15
|
|
106 -0.4242836712E-15
|
|
107 -0.1645169190E-16
|
|
108 -0.6077390994E+00
|
|
109 -0.2402842192E-15
|
|
110 -0.3957194801E-15
|
|
111 0.3660942595E-15
|
|
112 0.4699279053E-15
|
|
113 0.6077390994E+00
|
|
114 -0.6443048590E-15
|
|
115 -0.3131245973E-15
|
|
Sym= 1
|
|
Ene= 1.79901994580296
|
|
Spin= Alpha
|
|
Occup= 3.665372443651790E-004
|
|
1 0.1046738524E-12
|
|
2 0.4870598375E-12
|
|
3 0.6072540131E-13
|
|
4 0.8817011197E-15
|
|
5 0.1009980950E+00
|
|
6 -0.3812889667E-12
|
|
7 -0.1327359106E-15
|
|
8 0.5930188247E+00
|
|
9 -0.7765088725E-13
|
|
10 -0.1686396145E-12
|
|
11 -0.1248018916E-12
|
|
12 0.2934417789E-12
|
|
13 0.2911370820E-15
|
|
14 -0.4103311783E-15
|
|
15 0.3811974601E+00
|
|
16 0.2216485118E-03
|
|
17 -0.9323865991E-01
|
|
18 -0.6508002399E+00
|
|
19 0.6971044038E-16
|
|
20 -0.2402432673E+00
|
|
21 0.2018984826E+00
|
|
22 -0.8879911814E-15
|
|
23 0.9286408523E+00
|
|
24 -0.4923497639E+00
|
|
25 0.2887297502E+00
|
|
26 -0.1872066111E+00
|
|
27 -0.1015232173E+00
|
|
28 -0.1084698121E-15
|
|
29 -0.2708413862E-15
|
|
30 0.1216752664E+00
|
|
31 -0.2216485116E-03
|
|
32 0.9323865991E-01
|
|
33 0.6508002399E+00
|
|
34 0.9625915077E-15
|
|
35 -0.2402432673E+00
|
|
36 -0.2018984826E+00
|
|
37 -0.1427514459E-14
|
|
38 0.9286408523E+00
|
|
39 0.4923497639E+00
|
|
40 -0.2887297502E+00
|
|
41 0.1872066111E+00
|
|
42 0.1015232173E+00
|
|
43 0.3371483599E-15
|
|
44 0.4153210440E-15
|
|
45 0.1216752664E+00
|
|
46 -0.9139934858E-01
|
|
47 -0.4794865066E+00
|
|
48 0.9151051283E+00
|
|
49 -0.1075259755E-14
|
|
50 -0.7014423102E+00
|
|
51 -0.6535476775E+00
|
|
52 0.2637486129E-14
|
|
53 0.1525891835E+01
|
|
54 0.9665611654E+00
|
|
55 0.1825884253E+00
|
|
56 -0.4995014220E+00
|
|
57 0.3169129549E+00
|
|
58 0.1300847460E-15
|
|
59 -0.1684320007E-16
|
|
60 0.1646981121E+00
|
|
61 0.9139934858E-01
|
|
62 0.4794865066E+00
|
|
63 -0.9151051283E+00
|
|
64 0.2449662064E-15
|
|
65 -0.7014423102E+00
|
|
66 0.6535476775E+00
|
|
67 0.5873951225E-15
|
|
68 0.1525891835E+01
|
|
69 -0.9665611654E+00
|
|
70 -0.1825884253E+00
|
|
71 0.4995014220E+00
|
|
72 -0.3169129549E+00
|
|
73 0.8209483936E-15
|
|
74 0.2169917880E-15
|
|
75 0.1646981121E+00
|
|
76 -0.8200631121E-13
|
|
77 -0.3190997130E-12
|
|
78 0.4955135672E-12
|
|
79 0.4696174915E-16
|
|
80 0.3522605509E+00
|
|
81 0.1578798056E-13
|
|
82 -0.1976624537E-14
|
|
83 -0.3566854480E+00
|
|
84 0.1658244373E-12
|
|
85 0.2181819672E-13
|
|
86 -0.7209733528E-13
|
|
87 0.5027919222E-13
|
|
88 0.5388093914E-15
|
|
89 0.9663583324E-16
|
|
90 -0.3131056017E+00
|
|
91 -0.5254992767E-12
|
|
92 -0.4733794411E-12
|
|
93 0.5092251031E-15
|
|
94 0.1408099966E+00
|
|
95 -0.5882327861E-12
|
|
96 0.3806170197E+00
|
|
97 -0.7977223703E+00
|
|
98 -0.2396033133E-15
|
|
99 -0.2407893582E+00
|
|
100 0.1280441795E+00
|
|
101 -0.3806170197E+00
|
|
102 0.7977223703E+00
|
|
103 0.9914493381E-15
|
|
104 -0.2407893582E+00
|
|
105 -0.1280441795E+00
|
|
106 0.2540830534E-01
|
|
107 -0.8810242583E+00
|
|
108 -0.5916085909E-15
|
|
109 -0.2863135660E+00
|
|
110 -0.5998158308E+00
|
|
111 -0.2540830534E-01
|
|
112 0.8810242583E+00
|
|
113 0.2136560736E-15
|
|
114 -0.2863135660E+00
|
|
115 0.5998158308E+00
|
|
Sym= 1
|
|
Ene= 1.76446177418710
|
|
Spin= Alpha
|
|
Occup= 3.469172454637940E-004
|
|
1 -0.1852973776E+00
|
|
2 -0.8199450859E+00
|
|
3 -0.1539099170E+01
|
|
4 -0.3069247242E-15
|
|
5 -0.1779099668E-12
|
|
6 -0.1458829438E+00
|
|
7 -0.2866667855E-15
|
|
8 0.1505697542E-12
|
|
9 0.2640813131E+00
|
|
10 0.1494232805E+00
|
|
11 0.3149474049E-01
|
|
12 -0.1809177681E+00
|
|
13 -0.7974716578E-15
|
|
14 0.1042909372E-14
|
|
15 -0.1141629749E-12
|
|
16 -0.9411035087E-01
|
|
17 -0.4408289630E+00
|
|
18 -0.1194723150E+01
|
|
19 0.7549572552E-15
|
|
20 -0.1349077556E+00
|
|
21 -0.2048776348E+00
|
|
22 0.1549873621E-15
|
|
23 -0.6686889525E+00
|
|
24 -0.1732970176E+01
|
|
25 0.1408919476E+00
|
|
26 0.4544687218E+00
|
|
27 -0.5953606474E+00
|
|
28 0.4641584326E-15
|
|
29 -0.8410635190E-15
|
|
30 0.5414255083E+00
|
|
31 -0.9411035087E-01
|
|
32 -0.4408289630E+00
|
|
33 -0.1194723150E+01
|
|
34 0.1193432766E-15
|
|
35 0.1349077556E+00
|
|
36 -0.2048776348E+00
|
|
37 0.7747367147E-15
|
|
38 0.6686889525E+00
|
|
39 -0.1732970176E+01
|
|
40 0.1408919476E+00
|
|
41 0.4544687218E+00
|
|
42 -0.5953606474E+00
|
|
43 -0.6963424062E-15
|
|
44 0.6426127806E-15
|
|
45 -0.5414255083E+00
|
|
46 -0.1239077645E+00
|
|
47 -0.4753741152E+00
|
|
48 0.1968743830E+01
|
|
49 0.3613348008E-15
|
|
50 -0.1011960567E+00
|
|
51 -0.5375646562E+00
|
|
52 -0.1083982733E-15
|
|
53 0.1187951776E+01
|
|
54 -0.1363372728E+01
|
|
55 -0.8853474999E-01
|
|
56 -0.5782953226E+00
|
|
57 0.6668301333E+00
|
|
58 -0.9608852314E-16
|
|
59 0.1760153883E-15
|
|
60 0.3950541970E+00
|
|
61 -0.1239077645E+00
|
|
62 -0.4753741152E+00
|
|
63 0.1968743830E+01
|
|
64 -0.5652666365E-16
|
|
65 0.1011960567E+00
|
|
66 -0.5375646562E+00
|
|
67 -0.2884705186E-14
|
|
68 -0.1187951776E+01
|
|
69 -0.1363372728E+01
|
|
70 -0.8853474999E-01
|
|
71 -0.5782953226E+00
|
|
72 0.6668301333E+00
|
|
73 -0.3726993366E-15
|
|
74 -0.1155940919E-15
|
|
75 -0.3950541970E+00
|
|
76 -0.2140174658E+00
|
|
77 -0.7576620545E+00
|
|
78 0.3256434206E+01
|
|
79 -0.4480544806E-15
|
|
80 0.2710690214E-13
|
|
81 -0.3379974663E+00
|
|
82 0.1551553090E-14
|
|
83 0.3956288631E-12
|
|
84 -0.2726061320E+00
|
|
85 -0.1149013003E+00
|
|
86 -0.1369224032E-01
|
|
87 0.1285937624E+00
|
|
88 -0.8955631275E-15
|
|
89 0.1818119716E-15
|
|
90 -0.5408299088E-13
|
|
91 0.5924738840E+00
|
|
92 -0.2227027137E+00
|
|
93 0.6860015385E-15
|
|
94 -0.3300390983E-13
|
|
95 0.2628972633E+00
|
|
96 0.4537127280E+00
|
|
97 -0.3864937185E+00
|
|
98 -0.5710551244E-15
|
|
99 -0.3528692260E+00
|
|
100 -0.2179209822E+00
|
|
101 0.4537127280E+00
|
|
102 -0.3864937185E+00
|
|
103 -0.7075365132E-15
|
|
104 0.3528692260E+00
|
|
105 -0.2179209822E+00
|
|
106 -0.2255540712E+00
|
|
107 0.4184245975E-01
|
|
108 -0.5128348864E-15
|
|
109 0.3533798209E-01
|
|
110 -0.3497626580E+00
|
|
111 -0.2255540712E+00
|
|
112 0.4184245975E-01
|
|
113 0.2326418749E-15
|
|
114 -0.3533798209E-01
|
|
115 -0.3497626580E+00
|
|
Sym= 1
|
|
Ene= 1.80807906377184
|
|
Spin= Alpha
|
|
Occup= 3.217360948292190E-004
|
|
1 0.4487825038E-16
|
|
2 -0.1600440466E-14
|
|
3 0.5360156784E-14
|
|
4 0.1232652154E+00
|
|
5 -0.3279959034E-15
|
|
6 -0.4165064660E-15
|
|
7 -0.4502249010E+00
|
|
8 -0.8410347677E-15
|
|
9 0.4051024275E-14
|
|
10 -0.2742514742E-15
|
|
11 0.1277713907E-15
|
|
12 0.1464792284E-15
|
|
13 0.2884828629E-14
|
|
14 0.6656768202E+00
|
|
15 -0.4929525415E-15
|
|
16 -0.1636324774E-15
|
|
17 0.4437206113E-15
|
|
18 -0.4024664182E-14
|
|
19 -0.1103502256E+00
|
|
20 -0.4962354940E-15
|
|
21 -0.4977743188E-15
|
|
22 0.4200511714E+00
|
|
23 0.2397085437E-14
|
|
24 -0.1956521344E-14
|
|
25 -0.8248247536E-15
|
|
26 0.2571745983E-15
|
|
27 0.5676505904E-15
|
|
28 0.5132591818E+00
|
|
29 -0.2510346620E+00
|
|
30 -0.4147186157E-15
|
|
31 0.8377725177E-15
|
|
32 -0.1000437615E-14
|
|
33 -0.3733718644E-14
|
|
34 -0.1103502256E+00
|
|
35 -0.1008582152E-14
|
|
36 0.4868478054E-15
|
|
37 0.4200511714E+00
|
|
38 -0.5760482093E-15
|
|
39 -0.1183310837E-15
|
|
40 -0.5828999035E-15
|
|
41 -0.4849595919E-15
|
|
42 0.1067859838E-14
|
|
43 -0.5132591818E+00
|
|
44 -0.2510346620E+00
|
|
45 0.1250377460E-15
|
|
46 0.1403309636E-15
|
|
47 0.2117335218E-15
|
|
48 0.2559142826E-14
|
|
49 0.7419017148E-01
|
|
50 0.1183515419E-14
|
|
51 0.4964553209E-15
|
|
52 -0.3107211688E+00
|
|
53 -0.6368470486E-15
|
|
54 -0.1177149152E-14
|
|
55 0.3884804530E-15
|
|
56 -0.1031108496E-14
|
|
57 0.6426280281E-15
|
|
58 -0.2868871069E+00
|
|
59 -0.2104144174E+00
|
|
60 -0.8418439091E-15
|
|
61 -0.4917696167E-15
|
|
62 -0.1005461527E-14
|
|
63 0.2462784338E-15
|
|
64 0.7419017148E-01
|
|
65 -0.2266865330E-14
|
|
66 -0.1697689547E-15
|
|
67 -0.3107211688E+00
|
|
68 0.2400388623E-14
|
|
69 -0.9538371871E-15
|
|
70 0.1386019160E-15
|
|
71 -0.6915339299E-15
|
|
72 0.5529317215E-15
|
|
73 0.2868871069E+00
|
|
74 -0.2104144174E+00
|
|
75 0.8649800925E-15
|
|
76 -0.6100917011E-16
|
|
77 -0.1385172849E-15
|
|
78 0.4756044664E-15
|
|
79 -0.1304850633E+00
|
|
80 0.2995339063E-15
|
|
81 -0.1596579188E-16
|
|
82 0.2351115894E+00
|
|
83 -0.1433313713E-14
|
|
84 -0.6623258821E-15
|
|
85 -0.3940930274E-15
|
|
86 -0.3192867384E-15
|
|
87 0.7133794415E-15
|
|
88 -0.3620737203E-14
|
|
89 0.1311607867E+00
|
|
90 0.2939727291E-15
|
|
91 0.3989448052E-15
|
|
92 0.1071876535E-14
|
|
93 0.6734488547E+00
|
|
94 -0.7321063399E-16
|
|
95 0.8927806405E-17
|
|
96 0.3288264667E-15
|
|
97 -0.1435676753E-14
|
|
98 -0.5892980588E+00
|
|
99 0.2232737726E-15
|
|
100 0.8092350427E-15
|
|
101 0.7035917408E-15
|
|
102 -0.3456920892E-15
|
|
103 -0.5892980588E+00
|
|
104 -0.4031191348E-15
|
|
105 0.8343916398E-15
|
|
106 0.8159742647E-15
|
|
107 -0.9235756829E-15
|
|
108 0.3782522813E+00
|
|
109 -0.1590754257E-15
|
|
110 0.4358958354E-15
|
|
111 0.3821791027E-15
|
|
112 0.4117892801E-15
|
|
113 0.3782522813E+00
|
|
114 -0.3241497529E-15
|
|
115 0.6613597438E-16
|
|
Sym= 1
|
|
Ene= 2.02121524458182
|
|
Spin= Alpha
|
|
Occup= 3.140068527619890E-004
|
|
1 0.1275841792E+00
|
|
2 0.3054869704E+00
|
|
3 -0.3879175131E+01
|
|
4 -0.2698167954E-15
|
|
5 -0.1849239091E-12
|
|
6 0.5995249223E+00
|
|
7 0.4383192697E-15
|
|
8 0.2858145757E-12
|
|
9 -0.3466498531E+01
|
|
10 0.4736101838E+00
|
|
11 -0.2287078577E+00
|
|
12 -0.2449027757E+00
|
|
13 0.1763859530E-15
|
|
14 0.4762910739E-15
|
|
15 -0.1204213722E-14
|
|
16 0.2619486508E-01
|
|
17 0.1457820217E+00
|
|
18 0.1189361913E+01
|
|
19 0.1193256120E-14
|
|
20 -0.2684050530E+00
|
|
21 -0.4742813607E-01
|
|
22 -0.2047298313E-14
|
|
23 -0.1258489646E+01
|
|
24 -0.1243882009E+00
|
|
25 -0.6835520608E-01
|
|
26 0.1268967949E+00
|
|
27 -0.5854143682E-01
|
|
28 0.3248630002E-15
|
|
29 0.2700488529E-16
|
|
30 0.3196194990E+00
|
|
31 0.2619486508E-01
|
|
32 0.1457820217E+00
|
|
33 0.1189361913E+01
|
|
34 -0.4286189689E-15
|
|
35 0.2684050530E+00
|
|
36 -0.4742813607E-01
|
|
37 0.7056216449E-15
|
|
38 0.1258489646E+01
|
|
39 -0.1243882010E+00
|
|
40 -0.6835520608E-01
|
|
41 0.1268967949E+00
|
|
42 -0.5854143682E-01
|
|
43 -0.3190706196E-15
|
|
44 -0.2306594372E-15
|
|
45 -0.3196194990E+00
|
|
46 0.1813065091E+00
|
|
47 0.7658813419E+00
|
|
48 -0.1005140261E+01
|
|
49 0.5925383479E-15
|
|
50 0.6350110530E+00
|
|
51 0.4589938478E+00
|
|
52 -0.2446932391E-16
|
|
53 -0.4712541984E+00
|
|
54 -0.1683532275E+01
|
|
55 -0.7051713616E-01
|
|
56 0.3309390082E+00
|
|
57 -0.2604218438E+00
|
|
58 -0.7371865445E-15
|
|
59 -0.3468151186E-16
|
|
60 0.5107063184E+00
|
|
61 0.1813065091E+00
|
|
62 0.7658813419E+00
|
|
63 -0.1005140261E+01
|
|
64 0.1490166637E-14
|
|
65 -0.6350110530E+00
|
|
66 0.4589938478E+00
|
|
67 -0.1899798248E-14
|
|
68 0.4712541984E+00
|
|
69 -0.1683532275E+01
|
|
70 -0.7051713616E-01
|
|
71 0.3309390082E+00
|
|
72 -0.2604218438E+00
|
|
73 -0.8346982301E-15
|
|
74 -0.4716861072E-15
|
|
75 -0.5107063184E+00
|
|
76 -0.5646288364E-01
|
|
77 -0.1889185729E+00
|
|
78 0.1356471809E+01
|
|
79 -0.2230372950E-15
|
|
80 0.9620066302E-13
|
|
81 -0.1515075536E+00
|
|
82 0.1846478654E-15
|
|
83 0.3828053848E-12
|
|
84 0.7708542968E+00
|
|
85 0.2121656427E-01
|
|
86 0.4927074267E+00
|
|
87 -0.5139241222E+00
|
|
88 -0.8517860460E-15
|
|
89 0.8268420697E-15
|
|
90 -0.1251511055E-12
|
|
91 0.1391016495E+00
|
|
92 -0.1328881557E+01
|
|
93 0.6598755113E-15
|
|
94 0.1054704705E-12
|
|
95 0.4567139860E+00
|
|
96 0.3091273529E+00
|
|
97 0.1154161052E+00
|
|
98 -0.1567568346E-15
|
|
99 -0.1362307516E+00
|
|
100 -0.1040535922E+00
|
|
101 0.3091273529E+00
|
|
102 0.1154161052E+00
|
|
103 -0.6406168614E-15
|
|
104 0.1362307516E+00
|
|
105 -0.1040535922E+00
|
|
106 -0.5985885849E+00
|
|
107 0.1131268189E+01
|
|
108 -0.6548960451E-15
|
|
109 0.3059887393E+00
|
|
110 0.6096650505E+00
|
|
111 -0.5985885849E+00
|
|
112 0.1131268189E+01
|
|
113 -0.4012191462E-15
|
|
114 -0.3059887393E+00
|
|
115 0.6096650505E+00
|
|
Sym= 1
|
|
Ene= 1.74298570243563
|
|
Spin= Alpha
|
|
Occup= 2.733438870695650E-004
|
|
1 -0.3594368846E-13
|
|
2 -0.1722973240E-12
|
|
3 0.6863535354E-12
|
|
4 0.6650121941E-15
|
|
5 0.5489632945E+00
|
|
6 0.6913060377E-14
|
|
7 -0.4858260078E-15
|
|
8 0.1944652770E+01
|
|
9 0.1708788783E-11
|
|
10 0.1177926079E-12
|
|
11 -0.2247726214E-12
|
|
12 0.1069797356E-12
|
|
13 0.8433841018E-16
|
|
14 0.4634858486E-15
|
|
15 0.1087787410E+01
|
|
16 -0.6349994607E-01
|
|
17 -0.3888396051E+00
|
|
18 -0.2102343217E+01
|
|
19 0.5122683620E-15
|
|
20 -0.1823969228E+00
|
|
21 0.5267154739E+00
|
|
22 -0.1319621021E-14
|
|
23 0.2636532440E+01
|
|
24 0.3068933416E+00
|
|
25 0.2568874584E+00
|
|
26 -0.7676594171E+00
|
|
27 0.5107720630E+00
|
|
28 -0.8704055713E-16
|
|
29 -0.9003339811E-16
|
|
30 -0.1634695217E-01
|
|
31 0.6349994607E-01
|
|
32 0.3888396051E+00
|
|
33 0.2102343217E+01
|
|
34 0.5028405066E-15
|
|
35 -0.1823969228E+00
|
|
36 -0.5267154739E+00
|
|
37 -0.4317930708E-15
|
|
38 0.2636532440E+01
|
|
39 -0.3068933416E+00
|
|
40 -0.2568874584E+00
|
|
41 0.7676594171E+00
|
|
42 -0.5107720630E+00
|
|
43 -0.5922326646E-15
|
|
44 0.2104656998E-15
|
|
45 -0.1634695217E-01
|
|
46 0.9478902695E-03
|
|
47 0.2325703310E-01
|
|
48 -0.1224576491E+01
|
|
49 -0.4768372080E-15
|
|
50 0.4899897644E+00
|
|
51 0.3338737555E+00
|
|
52 0.1281424860E-14
|
|
53 -0.1630817501E+01
|
|
54 -0.1354573317E+01
|
|
55 0.7896630054E-01
|
|
56 0.1743206566E+00
|
|
57 -0.2532869505E+00
|
|
58 -0.1632498214E-15
|
|
59 -0.1622710846E-15
|
|
60 0.2437135833E+00
|
|
61 -0.9478902695E-03
|
|
62 -0.2325703310E-01
|
|
63 0.1224576491E+01
|
|
64 -0.4439946867E-15
|
|
65 0.4899897644E+00
|
|
66 -0.3338737555E+00
|
|
67 0.4134211170E-15
|
|
68 -0.1630817501E+01
|
|
69 0.1354573317E+01
|
|
70 -0.7896630054E-01
|
|
71 -0.1743206566E+00
|
|
72 0.2532869505E+00
|
|
73 0.8600327102E-16
|
|
74 0.8064437054E-15
|
|
75 0.2437135833E+00
|
|
76 0.1318597036E-12
|
|
77 0.5240352006E-12
|
|
78 -0.1012562403E-11
|
|
79 -0.1414193622E-15
|
|
80 -0.1791650056E+00
|
|
81 -0.1285026349E-12
|
|
82 -0.6970239646E-15
|
|
83 0.1491182885E+01
|
|
84 0.5932581834E-12
|
|
85 -0.1401831807E-13
|
|
86 0.1118304263E-12
|
|
87 -0.9781221925E-13
|
|
88 -0.1946287511E-15
|
|
89 -0.9608548631E-16
|
|
90 -0.8459553108E-01
|
|
91 0.2891679964E-12
|
|
92 0.7806548168E-12
|
|
93 0.2051763229E-15
|
|
94 0.5589381711E+00
|
|
95 0.1456696941E-12
|
|
96 0.4648516379E+00
|
|
97 -0.1231852169E+01
|
|
98 -0.8681041301E-19
|
|
99 -0.3340689635E+00
|
|
100 0.3421211401E+00
|
|
101 -0.4648516379E+00
|
|
102 0.1231852169E+01
|
|
103 -0.3540141368E-15
|
|
104 -0.3340689635E+00
|
|
105 -0.3421211401E+00
|
|
106 0.2399677966E+00
|
|
107 0.9763660334E+00
|
|
108 0.2784396477E-15
|
|
109 0.1185985957E+00
|
|
110 0.2268465008E+00
|
|
111 -0.2399677966E+00
|
|
112 -0.9763660334E+00
|
|
113 -0.2009861397E-15
|
|
114 0.1185985957E+00
|
|
115 -0.2268465008E+00
|
|
Sym= 1
|
|
Ene= 1.59110342742645
|
|
Spin= Alpha
|
|
Occup= 2.426274616114660E-004
|
|
1 -0.1770690688E-12
|
|
2 -0.8079215243E-12
|
|
3 -0.1178378708E-11
|
|
4 -0.1947016495E-15
|
|
5 0.3222438206E+00
|
|
6 0.1007216247E-11
|
|
7 0.3202248385E-15
|
|
8 0.2303790164E+01
|
|
9 -0.6016798500E-11
|
|
10 0.2001213347E-13
|
|
11 0.1211114459E-11
|
|
12 -0.1231127104E-11
|
|
13 -0.4068465444E-17
|
|
14 0.6430772788E-18
|
|
15 0.5598362575E+00
|
|
16 -0.3810650486E-01
|
|
17 -0.8384044268E-01
|
|
18 0.1036928360E+01
|
|
19 0.1317766299E-15
|
|
20 0.4414495704E+00
|
|
21 0.3037953866E+00
|
|
22 -0.1532878277E-15
|
|
23 -0.1528006595E+01
|
|
24 0.3131811754E+01
|
|
25 -0.1179943356E+00
|
|
26 -0.4035389044E+00
|
|
27 0.5215334601E+00
|
|
28 -0.3781356510E-16
|
|
29 0.7278163424E-16
|
|
30 -0.6539561527E+00
|
|
31 0.3810650486E-01
|
|
32 0.8384044268E-01
|
|
33 -0.1036928360E+01
|
|
34 -0.1085383600E-15
|
|
35 0.4414495704E+00
|
|
36 -0.3037953866E+00
|
|
37 -0.1292158727E-16
|
|
38 -0.1528006595E+01
|
|
39 -0.3131811754E+01
|
|
40 0.1179943356E+00
|
|
41 0.4035389044E+00
|
|
42 -0.5215334601E+00
|
|
43 -0.6795476765E-16
|
|
44 -0.4938575575E-16
|
|
45 -0.6539561527E+00
|
|
46 0.9632536238E-01
|
|
47 0.2527606967E+00
|
|
48 -0.3048772898E+01
|
|
49 -0.2271574513E-15
|
|
50 -0.5852348904E+00
|
|
51 0.2191776996E+00
|
|
52 0.3864489218E-15
|
|
53 0.1730103470E+01
|
|
54 0.2620814596E+01
|
|
55 0.2442515314E+00
|
|
56 0.2493814799E+00
|
|
57 -0.4936331413E+00
|
|
58 -0.2109269132E-16
|
|
59 0.2007761502E-15
|
|
60 -0.6398234273E+00
|
|
61 -0.9632536238E-01
|
|
62 -0.2527606967E+00
|
|
63 0.3048772898E+01
|
|
64 0.1208418908E-15
|
|
65 -0.5852348904E+00
|
|
66 -0.2191776996E+00
|
|
67 -0.8466574526E-16
|
|
68 0.1730103470E+01
|
|
69 -0.2620814596E+01
|
|
70 -0.2442515314E+00
|
|
71 -0.2493814799E+00
|
|
72 0.4936331413E+00
|
|
73 0.7966356299E-16
|
|
74 -0.4158588650E-16
|
|
75 -0.6398234273E+00
|
|
76 -0.6762897649E-13
|
|
77 -0.3292348950E-12
|
|
78 0.9943453624E-13
|
|
79 -0.6724237642E-17
|
|
80 -0.1025929710E+00
|
|
81 0.1855591803E-12
|
|
82 -0.2260797981E-16
|
|
83 -0.9019519494E+00
|
|
84 -0.4985335483E-12
|
|
85 0.2189707460E-12
|
|
86 -0.4448885256E-12
|
|
87 0.2259181215E-12
|
|
88 0.5801187785E-16
|
|
89 0.2263191811E-16
|
|
90 0.2731626668E+00
|
|
91 0.4138718527E-12
|
|
92 -0.3129185871E-11
|
|
93 0.1039253667E-15
|
|
94 0.9820383704E-01
|
|
95 0.7262027927E-12
|
|
96 0.1587725522E+00
|
|
97 0.1404799103E+01
|
|
98 -0.8233915068E-16
|
|
99 0.2202840038E+00
|
|
100 0.2726990083E+00
|
|
101 -0.1587725522E+00
|
|
102 -0.1404799103E+01
|
|
103 0.6319977215E-16
|
|
104 0.2202840038E+00
|
|
105 -0.2726990083E+00
|
|
106 0.3113888049E+00
|
|
107 -0.1429425688E+01
|
|
108 -0.3905480172E-16
|
|
109 -0.4703742016E+00
|
|
110 0.9379744063E-01
|
|
111 -0.3113888049E+00
|
|
112 0.1429425688E+01
|
|
113 -0.7873864740E-17
|
|
114 -0.4703742016E+00
|
|
115 -0.9379744063E-01
|
|
Sym= 1
|
|
Ene= 1.82041402005957
|
|
Spin= Alpha
|
|
Occup= 2.324545876870050E-004
|
|
1 0.2740073697E-01
|
|
2 0.2232395628E+00
|
|
3 0.7745958503E+00
|
|
4 -0.4431846615E-15
|
|
5 0.4250029646E-12
|
|
6 -0.8208522354E+00
|
|
7 -0.7487240125E-16
|
|
8 0.1160791068E-11
|
|
9 0.4080106264E+01
|
|
10 -0.1735090873E+00
|
|
11 -0.8319715728E+00
|
|
12 0.1005480679E+01
|
|
13 -0.5121507229E-15
|
|
14 0.2780026250E-15
|
|
15 0.4818498117E-12
|
|
16 -0.7151198180E-01
|
|
17 -0.3226391188E+00
|
|
18 -0.4670900655E+00
|
|
19 -0.3308860218E-15
|
|
20 -0.4316224455E+00
|
|
21 0.4558330899E+00
|
|
22 0.2000878722E-15
|
|
23 0.1738321153E+01
|
|
24 -0.1316799092E+01
|
|
25 -0.8124276088E-03
|
|
26 -0.5945569035E+00
|
|
27 0.5953696278E+00
|
|
28 -0.5573001976E-16
|
|
29 -0.2080714343E-15
|
|
30 0.6415599874E+00
|
|
31 -0.7151198180E-01
|
|
32 -0.3226391188E+00
|
|
33 -0.4670900655E+00
|
|
34 0.2461253506E-15
|
|
35 0.4316224455E+00
|
|
36 0.4558330899E+00
|
|
37 0.1300114847E-15
|
|
38 -0.1738321153E+01
|
|
39 -0.1316799092E+01
|
|
40 -0.8124276080E-03
|
|
41 -0.5945569035E+00
|
|
42 0.5953696278E+00
|
|
43 0.4753664543E-16
|
|
44 0.3804158453E-15
|
|
45 -0.6415599874E+00
|
|
46 0.6450833557E-01
|
|
47 0.1813116948E+00
|
|
48 -0.9147588312E+00
|
|
49 -0.9368604115E-16
|
|
50 0.3851406235E+00
|
|
51 0.1177408137E+00
|
|
52 0.1964533663E-15
|
|
53 0.4900639916E+00
|
|
54 -0.3659122921E+00
|
|
55 0.2740799631E+00
|
|
56 0.5112879755E-01
|
|
57 -0.3252087945E+00
|
|
58 0.1715227299E-15
|
|
59 -0.2815644327E-15
|
|
60 0.6896575823E+00
|
|
61 0.6450833557E-01
|
|
62 0.1813116948E+00
|
|
63 -0.9147588312E+00
|
|
64 0.3221148451E-15
|
|
65 -0.3851406235E+00
|
|
66 0.1177408137E+00
|
|
67 -0.9294926512E-15
|
|
68 -0.4900639916E+00
|
|
69 -0.3659122921E+00
|
|
70 0.2740799631E+00
|
|
71 0.5112879755E-01
|
|
72 -0.3252087945E+00
|
|
73 -0.2080136389E-15
|
|
74 0.2335885771E-15
|
|
75 -0.6896575823E+00
|
|
76 -0.2653280065E+00
|
|
77 -0.9124241791E+00
|
|
78 0.3611192597E+01
|
|
79 -0.1958841216E-15
|
|
80 -0.9249167260E-15
|
|
81 -0.1042307575E+00
|
|
82 0.6349870944E-15
|
|
83 -0.3165694284E-11
|
|
84 -0.7498908590E+00
|
|
85 -0.2513707750E+00
|
|
86 0.4942061803E+00
|
|
87 -0.2428355000E+00
|
|
88 -0.9728755283E-16
|
|
89 0.1038280277E-15
|
|
90 0.4655889068E-12
|
|
91 -0.5313274350E+00
|
|
92 0.2501183508E+01
|
|
93 0.2519676687E-16
|
|
94 0.1540276165E-12
|
|
95 -0.5420584907E+00
|
|
96 0.6597308751E+00
|
|
97 -0.1655357880E+01
|
|
98 0.1131970450E-15
|
|
99 -0.2842786658E+00
|
|
100 0.3224057016E+00
|
|
101 0.6597308751E+00
|
|
102 -0.1655357880E+01
|
|
103 -0.3239677698E-15
|
|
104 0.2842786658E+00
|
|
105 0.3224057016E+00
|
|
106 -0.5558066896E+00
|
|
107 0.3653420483E+00
|
|
108 -0.6606534709E-16
|
|
109 0.2023434180E+00
|
|
110 0.1697848267E+00
|
|
111 -0.5558066896E+00
|
|
112 0.3653420483E+00
|
|
113 -0.1360491264E-15
|
|
114 -0.2023434180E+00
|
|
115 0.1697848267E+00
|
|
Sym= 1
|
|
Ene= 1.80236967183283
|
|
Spin= Alpha
|
|
Occup= 2.065153946748240E-004
|
|
1 0.1164439851E+00
|
|
2 0.4329290651E+00
|
|
3 0.2398728087E+00
|
|
4 0.2477754076E-15
|
|
5 0.2924181283E-12
|
|
6 -0.2755699802E+00
|
|
7 0.2708077295E-15
|
|
8 -0.8509491730E-12
|
|
9 -0.6590463860E+00
|
|
10 0.1837515979E+00
|
|
11 -0.4834977394E+00
|
|
12 0.2997458449E+00
|
|
13 0.2257258076E-15
|
|
14 -0.4440898490E-16
|
|
15 0.2258218277E-12
|
|
16 -0.1424696122E+00
|
|
17 -0.5625650310E+00
|
|
18 0.1792382023E+01
|
|
19 0.3086628481E-15
|
|
20 -0.3662863568E+00
|
|
21 -0.2152438180E+00
|
|
22 -0.4332745590E-15
|
|
23 0.1682000179E+01
|
|
24 0.1940717891E+00
|
|
25 -0.5469048267E-01
|
|
26 0.7078954174E-01
|
|
27 -0.1609887295E-01
|
|
28 -0.4866313231E-17
|
|
29 -0.1340200771E-17
|
|
30 0.4638157691E+00
|
|
31 -0.1424696122E+00
|
|
32 -0.5625650310E+00
|
|
33 0.1792382023E+01
|
|
34 -0.4883766063E-15
|
|
35 0.3662863568E+00
|
|
36 -0.2152438180E+00
|
|
37 0.2876083165E-16
|
|
38 -0.1682000179E+01
|
|
39 0.1940717891E+00
|
|
40 -0.5469048267E-01
|
|
41 0.7078954174E-01
|
|
42 -0.1609887295E-01
|
|
43 -0.2103935828E-15
|
|
44 -0.3013123824E-15
|
|
45 -0.4638157691E+00
|
|
46 0.1475018909E+00
|
|
47 0.6702497521E+00
|
|
48 0.4584063165E+00
|
|
49 -0.2014960434E-15
|
|
50 -0.2077046365E-01
|
|
51 0.3036729792E+00
|
|
52 -0.1239671547E-15
|
|
53 -0.2785142378E+01
|
|
54 0.6953195903E+00
|
|
55 -0.2419102892E+00
|
|
56 -0.2107675554E-01
|
|
57 0.2629868560E+00
|
|
58 -0.2781402375E-15
|
|
59 0.9888543496E-16
|
|
60 0.2437800821E+00
|
|
61 0.1475018909E+00
|
|
62 0.6702497521E+00
|
|
63 0.4584063165E+00
|
|
64 -0.3005915460E-16
|
|
65 0.2077046365E-01
|
|
66 0.3036729792E+00
|
|
67 0.7598646376E-15
|
|
68 0.2785142378E+01
|
|
69 0.6953195903E+00
|
|
70 -0.2419102892E+00
|
|
71 -0.2107675554E-01
|
|
72 0.2629868560E+00
|
|
73 -0.9855551538E-16
|
|
74 -0.8593506074E-16
|
|
75 -0.2437800821E+00
|
|
76 0.7538753503E+00
|
|
77 0.2830980181E+01
|
|
78 -0.7727265461E+01
|
|
79 0.5614660668E-15
|
|
80 0.2402949260E-12
|
|
81 -0.1187048556E-01
|
|
82 -0.9514974023E-15
|
|
83 -0.6287469954E-11
|
|
84 0.1166628343E+01
|
|
85 0.1241500512E+00
|
|
86 -0.1581906294E+00
|
|
87 0.3404078283E-01
|
|
88 -0.1273806069E-15
|
|
89 -0.8708821065E-16
|
|
90 0.6553161441E-12
|
|
91 -0.5733663365E+00
|
|
92 -0.2250442174E+00
|
|
93 0.4865187885E-16
|
|
94 0.3126294938E-12
|
|
95 -0.3237770472E+00
|
|
96 -0.1488646074E+00
|
|
97 -0.7845043371E+00
|
|
98 -0.4325856746E-17
|
|
99 -0.1576156205E+00
|
|
100 -0.3443785211E-01
|
|
101 -0.1488646074E+00
|
|
102 -0.7845043371E+00
|
|
103 0.5151366718E-15
|
|
104 0.1576156205E+00
|
|
105 -0.3443785211E-01
|
|
106 -0.5476900982E-01
|
|
107 0.9149261294E+00
|
|
108 0.1677947628E-15
|
|
109 0.4873354158E+00
|
|
110 -0.3745844235E+00
|
|
111 -0.5476900982E-01
|
|
112 0.9149261294E+00
|
|
113 0.3426270199E-18
|
|
114 -0.4873354158E+00
|
|
115 -0.3745844235E+00
|
|
Sym= 1
|
|
Ene= 1.53651321189255
|
|
Spin= Alpha
|
|
Occup= 1.941336585337450E-004
|
|
1 0.7997579982E-13
|
|
2 0.4752298743E-12
|
|
3 0.9601717722E-12
|
|
4 0.1215252113E-15
|
|
5 -0.5679086227E+00
|
|
6 -0.1404894984E-11
|
|
7 -0.2893912122E-15
|
|
8 0.6526780734E+00
|
|
9 -0.3823093389E-11
|
|
10 -0.2499879220E-12
|
|
11 -0.1152658917E-11
|
|
12 0.1402647590E-11
|
|
13 0.4689340136E-16
|
|
14 -0.2099764431E-16
|
|
15 -0.3860763402E+00
|
|
16 -0.7880994290E-01
|
|
17 -0.3071909273E+00
|
|
18 0.3021656863E+00
|
|
19 -0.4976272540E-16
|
|
20 -0.2451376415E+00
|
|
21 0.1681113813E+00
|
|
22 -0.7396705575E-16
|
|
23 -0.2556101347E+01
|
|
24 0.1702861522E+01
|
|
25 -0.1855817226E-01
|
|
26 0.7769847679E-01
|
|
27 -0.5914044167E-01
|
|
28 0.2001392298E-16
|
|
29 -0.4471059383E-16
|
|
30 0.4353427601E+00
|
|
31 0.7880994290E-01
|
|
32 0.3071909273E+00
|
|
33 -0.3021656862E+00
|
|
34 0.2344295435E-15
|
|
35 -0.2451376415E+00
|
|
36 -0.1681113813E+00
|
|
37 -0.1366995286E-15
|
|
38 -0.2556101347E+01
|
|
39 -0.1702861522E+01
|
|
40 0.1855817226E-01
|
|
41 -0.7769847679E-01
|
|
42 0.5914044167E-01
|
|
43 -0.8023548778E-16
|
|
44 0.1089148257E-15
|
|
45 0.4353427601E+00
|
|
46 0.2101910502E+00
|
|
47 0.6983334921E+00
|
|
48 -0.5497282078E+01
|
|
49 -0.1745733184E-15
|
|
50 0.1783481947E+00
|
|
51 -0.2094254377E+00
|
|
52 0.2162234973E-15
|
|
53 0.2618786194E+01
|
|
54 -0.5144525388E+00
|
|
55 0.3886006147E+00
|
|
56 -0.2993550964E+00
|
|
57 -0.8924560668E-01
|
|
58 -0.3817368426E-16
|
|
59 -0.1575052024E-16
|
|
60 0.3352592823E+00
|
|
61 -0.2101910502E+00
|
|
62 -0.6983334921E+00
|
|
63 0.5497282078E+01
|
|
64 -0.1912004138E-15
|
|
65 0.1783481947E+00
|
|
66 0.2094254377E+00
|
|
67 0.5840612732E-16
|
|
68 0.2618786194E+01
|
|
69 0.5144525388E+00
|
|
70 -0.3886006147E+00
|
|
71 0.2993550964E+00
|
|
72 0.8924560668E-01
|
|
73 0.9527388904E-16
|
|
74 0.9859975397E-16
|
|
75 0.3352592823E+00
|
|
76 0.6920298751E-13
|
|
77 0.3457592146E-12
|
|
78 0.8771716711E-13
|
|
79 0.7746492792E-16
|
|
80 0.1354732523E-01
|
|
81 -0.8811548525E-13
|
|
82 -0.3961610221E-16
|
|
83 0.3444473881E+01
|
|
84 -0.7658977462E-12
|
|
85 -0.1932186026E-12
|
|
86 0.2263654747E-12
|
|
87 -0.3314659522E-13
|
|
88 0.4193830727E-16
|
|
89 -0.1861056743E-15
|
|
90 -0.4276052409E+00
|
|
91 -0.2790564155E-11
|
|
92 -0.2500566906E-11
|
|
93 0.1061275272E-16
|
|
94 -0.1766881172E+00
|
|
95 -0.1992912703E-11
|
|
96 0.1038077093E+01
|
|
97 0.1471744476E+01
|
|
98 0.4015049893E-16
|
|
99 -0.6479090667E+00
|
|
100 -0.7057388528E-01
|
|
101 -0.1038077093E+01
|
|
102 -0.1471744476E+01
|
|
103 -0.1194875208E-15
|
|
104 -0.6479090667E+00
|
|
105 0.7057388528E-01
|
|
106 0.1665663970E+00
|
|
107 -0.3715005376E+00
|
|
108 0.5578431012E-16
|
|
109 -0.8419475732E-01
|
|
110 0.1752848861E-01
|
|
111 -0.1665663970E+00
|
|
112 0.3715005376E+00
|
|
113 0.2580194560E-16
|
|
114 -0.8419475733E-01
|
|
115 -0.1752848861E-01
|
|
Sym= 1
|
|
Ene= 1.59939878935390
|
|
Spin= Alpha
|
|
Occup= 1.719332677391740E-004
|
|
1 -0.2500854450E-12
|
|
2 -0.1043312637E-11
|
|
3 0.2136399421E-11
|
|
4 0.2949460498E-15
|
|
5 0.2126229206E+00
|
|
6 0.7038235120E-12
|
|
7 -0.9315874660E-16
|
|
8 0.1714139367E+01
|
|
9 0.2326378831E-11
|
|
10 0.9644860593E-13
|
|
11 0.6271749010E-12
|
|
12 -0.7236236723E-12
|
|
13 -0.6673533901E-16
|
|
14 0.8189652592E-16
|
|
15 -0.1258213939E+00
|
|
16 0.2311377935E+00
|
|
17 0.8025751107E+00
|
|
18 -0.4819488182E+01
|
|
19 0.1364574804E-15
|
|
20 -0.2281659197E+00
|
|
21 -0.1778208721E+00
|
|
22 -0.5861967058E-15
|
|
23 0.1518968784E+01
|
|
24 -0.2460241265E+00
|
|
25 0.2154923230E+00
|
|
26 -0.2000556949E-01
|
|
27 -0.1954866749E+00
|
|
28 0.5091591987E-16
|
|
29 -0.4229594457E-16
|
|
30 0.9500659229E-02
|
|
31 -0.2311377935E+00
|
|
32 -0.8025751107E+00
|
|
33 0.4819488182E+01
|
|
34 0.2916870968E-15
|
|
35 -0.2281659197E+00
|
|
36 0.1778208721E+00
|
|
37 -0.2543373183E-15
|
|
38 0.1518968784E+01
|
|
39 0.2460241265E+00
|
|
40 -0.2154923230E+00
|
|
41 0.2000556949E-01
|
|
42 0.1954866749E+00
|
|
43 -0.3256688458E-15
|
|
44 0.7981369314E-16
|
|
45 0.9500659231E-02
|
|
46 -0.2504254995E+00
|
|
47 -0.9396685593E+00
|
|
48 0.2820106184E+01
|
|
49 -0.4511750873E-15
|
|
50 -0.3553805608E+00
|
|
51 -0.2359480141E+00
|
|
52 0.9572671424E-15
|
|
53 -0.3045182394E+01
|
|
54 -0.1603771064E+01
|
|
55 -0.1656328422E+00
|
|
56 -0.1700544144E-01
|
|
57 0.1826381918E+00
|
|
58 0.2169835307E-15
|
|
59 -0.1080096741E-15
|
|
60 -0.4831826781E+00
|
|
61 0.2504254995E+00
|
|
62 0.9396685593E+00
|
|
63 -0.2820106184E+01
|
|
64 -0.1445844766E-15
|
|
65 -0.3553805608E+00
|
|
66 0.2359480141E+00
|
|
67 -0.2782453817E-16
|
|
68 -0.3045182394E+01
|
|
69 0.1603771064E+01
|
|
70 0.1656328422E+00
|
|
71 0.1700544143E-01
|
|
72 -0.1826381918E+00
|
|
73 0.3159568761E-15
|
|
74 0.1569651512E-15
|
|
75 -0.4831826781E+00
|
|
76 -0.1570538149E-12
|
|
77 -0.5846537906E-12
|
|
78 0.1535043896E-11
|
|
79 0.7113872630E-16
|
|
80 -0.2339840535E+00
|
|
81 -0.3427651894E-13
|
|
82 -0.4322997391E-15
|
|
83 -0.1148499892E+01
|
|
84 -0.3249820118E-12
|
|
85 -0.6866358653E-13
|
|
86 -0.2514363683E-13
|
|
87 0.9380694419E-13
|
|
88 0.2063147016E-15
|
|
89 -0.1471573295E-15
|
|
90 0.2925858390E+00
|
|
91 0.1327579075E-11
|
|
92 0.1363127192E-11
|
|
93 0.1994166583E-15
|
|
94 -0.3525335591E+00
|
|
95 0.1051359220E-11
|
|
96 0.2489773380E+00
|
|
97 -0.7451795231E-01
|
|
98 -0.1063016045E-15
|
|
99 -0.1937515758E+00
|
|
100 0.1570758367E+00
|
|
101 -0.2489773380E+00
|
|
102 0.7451795231E-01
|
|
103 0.7168053732E-16
|
|
104 -0.1937515758E+00
|
|
105 -0.1570758367E+00
|
|
106 0.9248181509E+00
|
|
107 0.1828635226E+01
|
|
108 -0.1965111369E-15
|
|
109 -0.6527747991E+00
|
|
110 -0.3303159235E+00
|
|
111 -0.9248181509E+00
|
|
112 -0.1828635226E+01
|
|
113 0.1882150687E-15
|
|
114 -0.6527747991E+00
|
|
115 0.3303159235E+00
|
|
Sym= 1
|
|
Ene= 1.77096627230641
|
|
Spin= Alpha
|
|
Occup= 1.669021566650160E-004
|
|
1 0.4393368350E+00
|
|
2 0.1630182679E+01
|
|
3 -0.6465118543E+01
|
|
4 -0.3196122882E-15
|
|
5 -0.2746506974E-12
|
|
6 -0.9141539163E-01
|
|
7 -0.2207552755E-15
|
|
8 0.1546723427E-11
|
|
9 -0.8367058848E+00
|
|
10 0.2343355705E+00
|
|
11 -0.3852480672E+00
|
|
12 0.1509120719E+00
|
|
13 -0.4471328916E-15
|
|
14 -0.1614607115E-15
|
|
15 -0.3586893769E-12
|
|
16 0.3489181896E-01
|
|
17 0.6189098335E-01
|
|
18 -0.1117137006E+01
|
|
19 -0.3362229930E-15
|
|
20 -0.4511889548E+00
|
|
21 0.6517284406E-01
|
|
22 -0.1219415874E-15
|
|
23 -0.1962853498E+01
|
|
24 -0.1625388013E+01
|
|
25 0.1322998082E+00
|
|
26 -0.3369319637E+00
|
|
27 0.2046320799E+00
|
|
28 0.3367765754E-15
|
|
29 -0.1183706178E-14
|
|
30 0.2962036563E+00
|
|
31 0.3489181896E-01
|
|
32 0.6189098335E-01
|
|
33 -0.1117137006E+01
|
|
34 0.7993680038E-15
|
|
35 0.4511889548E+00
|
|
36 0.6517284406E-01
|
|
37 -0.9237575034E-15
|
|
38 0.1962853498E+01
|
|
39 -0.1625388013E+01
|
|
40 0.1322998082E+00
|
|
41 -0.3369319637E+00
|
|
42 0.2046320799E+00
|
|
43 -0.2116761621E-15
|
|
44 0.3093317346E-15
|
|
45 -0.2962036563E+00
|
|
46 -0.1500595591E+00
|
|
47 -0.5930629033E+00
|
|
48 0.1998165265E+01
|
|
49 -0.7803729978E-15
|
|
50 -0.3718062311E+00
|
|
51 0.3446497104E-01
|
|
52 0.1645759416E-14
|
|
53 0.1363929961E-01
|
|
54 -0.1505182768E+01
|
|
55 -0.6641590494E-01
|
|
56 0.6798211108E-01
|
|
57 -0.1566381202E-02
|
|
58 0.2723455772E-15
|
|
59 -0.9532037648E-15
|
|
60 -0.2508131776E+00
|
|
61 -0.1500595591E+00
|
|
62 -0.5930629033E+00
|
|
63 0.1998165265E+01
|
|
64 0.1247933959E-14
|
|
65 0.3718062311E+00
|
|
66 0.3446497104E-01
|
|
67 -0.1672410023E-14
|
|
68 -0.1363929960E-01
|
|
69 -0.1505182768E+01
|
|
70 -0.6641590494E-01
|
|
71 0.6798211108E-01
|
|
72 -0.1566381202E-02
|
|
73 -0.3717240089E-16
|
|
74 -0.5924786176E-15
|
|
75 0.2508131776E+00
|
|
76 0.8672107269E-01
|
|
77 0.2918872738E+00
|
|
78 -0.9335989919E+00
|
|
79 0.2266889268E-15
|
|
80 -0.2609886603E-12
|
|
81 -0.5987892817E-02
|
|
82 -0.7012240956E-15
|
|
83 0.5292296138E-11
|
|
84 0.9039221009E+00
|
|
85 0.1171869213E+00
|
|
86 -0.1776408016E-01
|
|
87 -0.9942282549E-01
|
|
88 -0.3169159704E-15
|
|
89 0.7553047081E-15
|
|
90 -0.4903598212E-12
|
|
91 0.1920791139E+00
|
|
92 0.6899719981E-01
|
|
93 0.4902871190E-15
|
|
94 -0.4342835845E-12
|
|
95 -0.1858709557E-01
|
|
96 0.8681024962E+00
|
|
97 0.8092004517E+00
|
|
98 0.4138725887E-15
|
|
99 -0.3640029731E+00
|
|
100 0.6876874870E+00
|
|
101 0.8681024962E+00
|
|
102 0.8092004517E+00
|
|
103 -0.3414792672E-15
|
|
104 0.3640029731E+00
|
|
105 0.6876874870E+00
|
|
106 0.1477182875E+00
|
|
107 0.8215108702E+00
|
|
108 -0.5659937461E-15
|
|
109 -0.4202861784E+00
|
|
110 -0.1569980124E+00
|
|
111 0.1477182875E+00
|
|
112 0.8215108702E+00
|
|
113 0.1786400592E-15
|
|
114 0.4202861784E+00
|
|
115 -0.1569980124E+00
|
|
Sym= 1
|
|
Ene= 1.87188447143765
|
|
Spin= Alpha
|
|
Occup= 1.642559817288960E-004
|
|
1 -0.1468297830E-11
|
|
2 -0.6378037420E-11
|
|
3 0.4574081208E-11
|
|
4 -0.1332746811E-15
|
|
5 0.2138935404E+00
|
|
6 0.4836045468E-11
|
|
7 0.1950240784E-15
|
|
8 0.1844631860E+01
|
|
9 0.1214155304E-10
|
|
10 0.9758655587E-12
|
|
11 0.3128631459E-11
|
|
12 -0.4104502126E-11
|
|
13 -0.4163270714E-16
|
|
14 0.9719692986E-16
|
|
15 0.1799208447E-01
|
|
16 0.3777018250E+00
|
|
17 0.1477450675E+01
|
|
18 -0.4542633456E+01
|
|
19 0.8705828794E-16
|
|
20 0.4586537072E+00
|
|
21 -0.1801708965E+00
|
|
22 -0.6455572749E-16
|
|
23 0.5274482185E+00
|
|
24 -0.8057640127E+00
|
|
25 0.7422518954E-01
|
|
26 0.1606049905E+00
|
|
27 -0.2348302112E+00
|
|
28 -0.3385807191E-17
|
|
29 -0.1253792888E-16
|
|
30 -0.4166687946E+00
|
|
31 -0.3777018250E+00
|
|
32 -0.1477450675E+01
|
|
33 0.4542633456E+01
|
|
34 0.2511213962E-16
|
|
35 0.4586537072E+00
|
|
36 0.1801708965E+00
|
|
37 -0.9670467080E-16
|
|
38 0.5274482185E+00
|
|
39 0.8057640128E+00
|
|
40 -0.7422518954E-01
|
|
41 -0.1606049905E+00
|
|
42 0.2348302112E+00
|
|
43 -0.6823888101E-16
|
|
44 0.1213373003E-15
|
|
45 -0.4166687946E+00
|
|
46 -0.7082584105E-01
|
|
47 -0.3184365028E+00
|
|
48 -0.5334978870E+00
|
|
49 0.7613362478E-16
|
|
50 0.1168832494E+00
|
|
51 -0.3420290517E+00
|
|
52 -0.1166948481E-15
|
|
53 0.1620576351E+01
|
|
54 -0.2775886950E+01
|
|
55 0.2043047963E+00
|
|
56 -0.1307613551E+00
|
|
57 -0.7354317719E-01
|
|
58 0.4724844740E-16
|
|
59 -0.7659513523E-16
|
|
60 -0.3727109395E-01
|
|
61 0.7082584105E-01
|
|
62 0.3184365028E+00
|
|
63 0.5334978869E+00
|
|
64 -0.1891939866E-16
|
|
65 0.1168832494E+00
|
|
66 0.3420290517E+00
|
|
67 0.2143406763E-16
|
|
68 0.1620576351E+01
|
|
69 0.2775886950E+01
|
|
70 -0.2043047963E+00
|
|
71 0.1307613551E+00
|
|
72 0.7354317719E-01
|
|
73 -0.3401598807E-16
|
|
74 0.3034596639E-16
|
|
75 -0.3727109395E-01
|
|
76 0.1418620203E-11
|
|
77 0.5341778178E-11
|
|
78 -0.1215260723E-10
|
|
79 -0.1376879326E-16
|
|
80 -0.3556593373E+00
|
|
81 0.2384782424E-12
|
|
82 0.1256345223E-15
|
|
83 0.3414640663E+01
|
|
84 -0.1687031716E-11
|
|
85 0.4539859800E-12
|
|
86 -0.4978629531E-12
|
|
87 0.4387446157E-13
|
|
88 0.5336154027E-16
|
|
89 -0.8582369041E-17
|
|
90 -0.2021735329E+00
|
|
91 0.7749360788E-11
|
|
92 0.1345728292E-10
|
|
93 0.2245002554E-16
|
|
94 -0.4205192438E+00
|
|
95 0.8402419801E-11
|
|
96 -0.2590013483E+00
|
|
97 -0.8673139603E+00
|
|
98 0.6946917046E-18
|
|
99 0.5903506460E+00
|
|
100 -0.3096226677E+00
|
|
101 0.2590013483E+00
|
|
102 0.8673139603E+00
|
|
103 -0.4225505595E-16
|
|
104 0.5903506460E+00
|
|
105 0.3096226676E+00
|
|
106 0.3406917935E+00
|
|
107 0.4950181556E-01
|
|
108 0.7261238862E-17
|
|
109 -0.3423019273E+00
|
|
110 0.3098958288E+00
|
|
111 -0.3406917935E+00
|
|
112 -0.4950181559E-01
|
|
113 0.3242532233E-16
|
|
114 -0.3423019273E+00
|
|
115 -0.3098958288E+00
|
|
Sym= 1
|
|
Ene= 1.69392947350719
|
|
Spin= Alpha
|
|
Occup= 1.627940135580930E-004
|
|
1 0.2108414288E+00
|
|
2 0.9024627549E+00
|
|
3 -0.9810028128E+00
|
|
4 -0.5308288173E-17
|
|
5 0.2553049163E-12
|
|
6 -0.6292140041E+00
|
|
7 -0.5906107935E-17
|
|
8 0.7183924085E-11
|
|
9 -0.1597955815E+01
|
|
10 -0.1128006922E+00
|
|
11 -0.4301049644E+00
|
|
12 0.5429061557E+00
|
|
13 -0.6063408018E-16
|
|
14 0.9385435601E-16
|
|
15 -0.1144917150E-12
|
|
16 0.8397884415E-01
|
|
17 0.3437935990E+00
|
|
18 -0.6458862673E+00
|
|
19 0.1485115428E-15
|
|
20 0.1001714014E+00
|
|
21 -0.1809606502E+00
|
|
22 -0.1618380766E-15
|
|
23 -0.3744851135E+00
|
|
24 -0.1615849305E+01
|
|
25 -0.3083273471E-02
|
|
26 0.8554566887E-01
|
|
27 -0.8246212462E-01
|
|
28 -0.2804969460E-16
|
|
29 -0.6965870693E-16
|
|
30 -0.1148443554E+00
|
|
31 0.8397884414E-01
|
|
32 0.3437935990E+00
|
|
33 -0.6458862672E+00
|
|
34 -0.8732782921E-16
|
|
35 -0.1001714014E+00
|
|
36 -0.1809606502E+00
|
|
37 0.1187554250E-15
|
|
38 0.3744851135E+00
|
|
39 -0.1615849305E+01
|
|
40 -0.3083273471E-02
|
|
41 0.8554566887E-01
|
|
42 -0.8246212462E-01
|
|
43 -0.9764961043E-16
|
|
44 0.4742066031E-17
|
|
45 0.1148443554E+00
|
|
46 -0.1425833014E+00
|
|
47 -0.5846725961E+00
|
|
48 0.1385099121E+01
|
|
49 0.1091932054E-15
|
|
50 -0.1626924680E+00
|
|
51 -0.1832120187E+00
|
|
52 -0.1490147667E-16
|
|
53 0.5717460752E-01
|
|
54 -0.1839255640E+01
|
|
55 0.3772741009E-01
|
|
56 -0.1069070680E+00
|
|
57 0.6917961415E-01
|
|
58 -0.5749851642E-16
|
|
59 -0.2462435074E-17
|
|
60 -0.1539342819E+00
|
|
61 -0.1425833014E+00
|
|
62 -0.5846725961E+00
|
|
63 0.1385099121E+01
|
|
64 -0.8523855192E-16
|
|
65 0.1626924680E+00
|
|
66 -0.1832120187E+00
|
|
67 -0.5286710076E-16
|
|
68 -0.5717460748E-01
|
|
69 -0.1839255640E+01
|
|
70 0.3772741008E-01
|
|
71 -0.1069070680E+00
|
|
72 0.6917961415E-01
|
|
73 0.6593931232E-17
|
|
74 -0.8849600799E-16
|
|
75 0.1539342819E+00
|
|
76 -0.2071972846E+00
|
|
77 -0.7798183500E+00
|
|
78 0.1846186141E+01
|
|
79 0.2732609068E-17
|
|
80 -0.1108572591E-11
|
|
81 -0.3740716401E-01
|
|
82 -0.4002456834E-18
|
|
83 0.1369221380E-10
|
|
84 0.2056889373E+00
|
|
85 -0.6130989026E-01
|
|
86 0.7469695799E-01
|
|
87 -0.1338685427E-01
|
|
88 -0.1213771711E-15
|
|
89 0.1796720504E-17
|
|
90 -0.1001038491E-11
|
|
91 -0.9887473953E+00
|
|
92 -0.1717977272E+01
|
|
93 0.1158003719E-15
|
|
94 -0.1403721674E-11
|
|
95 -0.1083824655E+01
|
|
96 -0.1712539697E+00
|
|
97 -0.6475053218E+00
|
|
98 -0.1983483430E-16
|
|
99 0.4070846247E+00
|
|
100 0.3138080119E-01
|
|
101 -0.1712539697E+00
|
|
102 -0.6475053218E+00
|
|
103 -0.5767666043E-16
|
|
104 -0.4070846246E+00
|
|
105 0.3138080119E-01
|
|
106 0.3171367871E+00
|
|
107 0.7801300527E+00
|
|
108 -0.3396804296E-16
|
|
109 -0.4346581444E+00
|
|
110 -0.4441370686E-01
|
|
111 0.3171367871E+00
|
|
112 0.7801300527E+00
|
|
113 0.1161720622E-15
|
|
114 0.4346581444E+00
|
|
115 -0.4441370686E-01
|
|
Sym= 1
|
|
Ene= 1.47258338131874
|
|
Spin= Alpha
|
|
Occup= 1.517580261125440E-004
|
|
1 -0.3122197869E+00
|
|
2 -0.1110577602E+01
|
|
3 0.9584924140E+01
|
|
4 0.9661258127E-16
|
|
5 -0.3279614874E-13
|
|
6 0.4301583661E+00
|
|
7 0.2567923297E-15
|
|
8 0.5470311962E-11
|
|
9 0.6848459233E+01
|
|
10 -0.1389388362E+00
|
|
11 0.6319727433E+00
|
|
12 -0.4930340987E+00
|
|
13 0.8444493020E-16
|
|
14 -0.1290527215E-15
|
|
15 -0.2982432679E-12
|
|
16 0.4247789973E+00
|
|
17 0.1509858092E+01
|
|
18 -0.9902687880E+01
|
|
19 0.5888718298E-16
|
|
20 0.2910782660E+00
|
|
21 0.2347189411E-01
|
|
22 -0.5014974608E-17
|
|
23 0.5530880575E+01
|
|
24 -0.3099555507E+01
|
|
25 0.2361454895E+00
|
|
26 0.1417660438E+00
|
|
27 -0.3779114317E+00
|
|
28 -0.1720400447E-15
|
|
29 0.4620839877E-15
|
|
30 -0.4379570053E+00
|
|
31 0.4247789973E+00
|
|
32 0.1509858092E+01
|
|
33 -0.9902687880E+01
|
|
34 -0.9076356268E-15
|
|
35 -0.2910782659E+00
|
|
36 0.2347189411E-01
|
|
37 0.5033451203E-15
|
|
38 -0.5530880575E+01
|
|
39 -0.3099555507E+01
|
|
40 0.2361454895E+00
|
|
41 0.1417660438E+00
|
|
42 -0.3779114317E+00
|
|
43 0.2495633783E-15
|
|
44 -0.3613038967E-15
|
|
45 0.4379570053E+00
|
|
46 -0.1705447944E-01
|
|
47 -0.3021101215E-02
|
|
48 0.5009273915E+01
|
|
49 0.1637663014E-15
|
|
50 -0.2135288151E+00
|
|
51 -0.2686290188E+00
|
|
52 -0.6876339466E-15
|
|
53 -0.2729850255E+01
|
|
54 -0.3030645617E+01
|
|
55 -0.1543446239E+00
|
|
56 -0.5834450874E-01
|
|
57 0.2126893342E+00
|
|
58 -0.2825969770E-15
|
|
59 0.2704389693E-15
|
|
60 -0.3883166992E+00
|
|
61 -0.1705447944E-01
|
|
62 -0.3021101222E-02
|
|
63 0.5009273915E+01
|
|
64 -0.5220277829E-15
|
|
65 0.2135288151E+00
|
|
66 -0.2686290188E+00
|
|
67 0.1164017443E-14
|
|
68 0.2729850255E+01
|
|
69 -0.3030645617E+01
|
|
70 -0.1543446239E+00
|
|
71 -0.5834450873E-01
|
|
72 0.2126893342E+00
|
|
73 -0.1384796735E-15
|
|
74 0.8172916167E-16
|
|
75 0.3883166992E+00
|
|
76 0.2871041606E+00
|
|
77 0.1009546156E+01
|
|
78 -0.4496854081E+01
|
|
79 0.3963848864E-15
|
|
80 -0.8710567791E-12
|
|
81 0.6073124296E-02
|
|
82 -0.3085629652E-15
|
|
83 0.1220858261E-10
|
|
84 0.1782661019E+01
|
|
85 0.3119183789E-01
|
|
86 -0.9208449069E-01
|
|
87 0.6089259032E-01
|
|
88 -0.1300160195E-15
|
|
89 -0.3267920745E-15
|
|
90 -0.9900597050E-12
|
|
91 0.1166306503E+01
|
|
92 0.2333850561E+01
|
|
93 -0.4475472762E-15
|
|
94 -0.1175160881E-11
|
|
95 0.5224871276E+00
|
|
96 -0.8969104810E+00
|
|
97 -0.2000456823E+01
|
|
98 -0.3061319384E-17
|
|
99 0.2519418574E+00
|
|
100 -0.2001426731E+00
|
|
101 -0.8969104810E+00
|
|
102 -0.2000456823E+01
|
|
103 0.4062812886E-15
|
|
104 -0.2519418574E+00
|
|
105 -0.2001426731E+00
|
|
106 0.6050054867E+00
|
|
107 0.1485973460E+01
|
|
108 0.5326587410E-15
|
|
109 -0.3795143129E+00
|
|
110 0.1885848299E-01
|
|
111 0.6050054867E+00
|
|
112 0.1485973460E+01
|
|
113 -0.9989629201E-16
|
|
114 0.3795143129E+00
|
|
115 0.1885848299E-01
|
|
Sym= 1
|
|
Ene= 1.63772678862452
|
|
Spin= Alpha
|
|
Occup= 1.380620799359790E-004
|
|
1 -0.4437962437E+00
|
|
2 -0.1581163365E+01
|
|
3 0.6731040826E+01
|
|
4 -0.4863430547E-16
|
|
5 -0.7760043326E-13
|
|
6 -0.1212849804E+00
|
|
7 0.4341190042E-15
|
|
8 -0.1279618204E-11
|
|
9 -0.1584053339E+00
|
|
10 -0.4343705813E+00
|
|
11 0.1268657672E+00
|
|
12 0.3075055330E+00
|
|
13 -0.2282078761E-15
|
|
14 -0.5420667152E-15
|
|
15 0.6979619696E-13
|
|
16 -0.5131757849E-01
|
|
17 -0.2480396009E+00
|
|
18 0.4232149684E+00
|
|
19 0.1076763188E-14
|
|
20 -0.1259709097E+00
|
|
21 0.2463232960E+00
|
|
22 -0.1181399573E-14
|
|
23 0.1032390405E+01
|
|
24 0.2998519486E+01
|
|
25 0.1117408251E+00
|
|
26 -0.2100773963E+00
|
|
27 0.9833676874E-01
|
|
28 0.9463986905E-15
|
|
29 -0.4449448217E-15
|
|
30 0.2470532762E+00
|
|
31 -0.5131757849E-01
|
|
32 -0.2480396009E+00
|
|
33 0.4232149684E+00
|
|
34 -0.2949853457E-15
|
|
35 0.1259709097E+00
|
|
36 0.2463232960E+00
|
|
37 -0.1816293680E-14
|
|
38 -0.1032390405E+01
|
|
39 0.2998519486E+01
|
|
40 0.1117408251E+00
|
|
41 -0.2100773963E+00
|
|
42 0.9833676874E-01
|
|
43 0.2551515785E-15
|
|
44 -0.1077049300E-14
|
|
45 -0.2470532762E+00
|
|
46 0.2420880055E+00
|
|
47 0.7890803637E+00
|
|
48 -0.5624029283E+01
|
|
49 -0.8396691461E-15
|
|
50 0.5283016139E-01
|
|
51 -0.2221869384E+00
|
|
52 0.1028584904E-14
|
|
53 -0.6315927015E+00
|
|
54 0.1382379851E+01
|
|
55 0.3724747006E+00
|
|
56 -0.3010989087E+00
|
|
57 -0.7137569417E-01
|
|
58 -0.7158956859E-15
|
|
59 0.1302837148E-15
|
|
60 0.6523336897E-01
|
|
61 0.2420880055E+00
|
|
62 0.7890803637E+00
|
|
63 -0.5624029283E+01
|
|
64 0.6669209298E-15
|
|
65 -0.5283016139E-01
|
|
66 -0.2221869384E+00
|
|
67 0.1118677398E-14
|
|
68 0.6315927015E+00
|
|
69 0.1382379851E+01
|
|
70 0.3724747006E+00
|
|
71 -0.3010989087E+00
|
|
72 -0.7137569417E-01
|
|
73 -0.7220407482E-15
|
|
74 -0.1959038836E-14
|
|
75 -0.6523336897E-01
|
|
76 -0.1650496214E+00
|
|
77 -0.5602476686E+00
|
|
78 0.1977082059E+01
|
|
79 0.1618258777E-15
|
|
80 0.2489776276E-12
|
|
81 0.6271416058E-02
|
|
82 -0.1386616658E-14
|
|
83 -0.3024089100E-11
|
|
84 -0.1066001461E+01
|
|
85 -0.2105405277E+00
|
|
86 0.1713002741E+00
|
|
87 0.3924026496E-01
|
|
88 -0.1203653047E-14
|
|
89 0.4101475285E-16
|
|
90 0.2168399334E-12
|
|
91 -0.1097652557E+01
|
|
92 -0.1095681520E+00
|
|
93 0.9010671597E-16
|
|
94 0.2768623639E-12
|
|
95 -0.2584469029E+00
|
|
96 0.4751323766E+00
|
|
97 0.4744307622E+00
|
|
98 0.3851051364E-15
|
|
99 -0.5751647623E+00
|
|
100 -0.2036209733E+00
|
|
101 0.4751323766E+00
|
|
102 0.4744307622E+00
|
|
103 -0.3989454747E-15
|
|
104 0.5751647623E+00
|
|
105 -0.2036209733E+00
|
|
106 0.7279081379E+00
|
|
107 0.5860848280E+00
|
|
108 0.8677380496E-16
|
|
109 -0.3035927026E+00
|
|
110 -0.3230512391E+00
|
|
111 0.7279081379E+00
|
|
112 0.5860848280E+00
|
|
113 -0.6665159777E-15
|
|
114 0.3035927026E+00
|
|
115 -0.3230512391E+00
|
|
Sym= 1
|
|
Ene= 1.83898278090385
|
|
Spin= Alpha
|
|
Occup= 1.217966430159650E-004
|
|
1 0.3747816419E-12
|
|
2 0.1076531307E-11
|
|
3 -0.1860530316E-10
|
|
4 0.1052802071E-15
|
|
5 -0.3632425256E+00
|
|
6 0.2633635087E-12
|
|
7 -0.3819418254E-15
|
|
8 0.2597266669E+00
|
|
9 -0.1409284830E-10
|
|
10 0.5256419357E-12
|
|
11 -0.6087548693E-13
|
|
12 -0.4647676348E-12
|
|
13 -0.6457727086E-16
|
|
14 0.4392560325E-17
|
|
15 -0.1865506200E+00
|
|
16 -0.3228669630E+00
|
|
17 -0.1054714275E+01
|
|
18 0.6132723486E+01
|
|
19 0.2613229054E-15
|
|
20 0.2903594469E+00
|
|
21 -0.2638065123E-01
|
|
22 -0.2386425106E-16
|
|
23 -0.1258535430E+00
|
|
24 0.2444793989E+01
|
|
25 -0.5072830246E+00
|
|
26 0.3430011969E+00
|
|
27 0.1642817319E+00
|
|
28 -0.6569488587E-16
|
|
29 -0.5405456961E-16
|
|
30 -0.1952552929E+00
|
|
31 0.3228669630E+00
|
|
32 0.1054714275E+01
|
|
33 -0.6132723486E+01
|
|
34 -0.8648913710E-17
|
|
35 0.2903594469E+00
|
|
36 0.2638065123E-01
|
|
37 0.2932825510E-15
|
|
38 -0.1258535430E+00
|
|
39 -0.2444793989E+01
|
|
40 0.5072830246E+00
|
|
41 -0.3430011969E+00
|
|
42 -0.1642817319E+00
|
|
43 -0.9462254600E-16
|
|
44 0.1010341178E-15
|
|
45 -0.1952552929E+00
|
|
46 0.3724991306E+00
|
|
47 0.1231415133E+01
|
|
48 -0.6822920314E+01
|
|
49 0.2359487624E-15
|
|
50 -0.3115502754E+00
|
|
51 -0.7347848798E-01
|
|
52 -0.6723593698E-16
|
|
53 -0.3746661802E-01
|
|
54 0.2196748541E+01
|
|
55 0.5559257397E+00
|
|
56 -0.3449236375E+00
|
|
57 -0.2110021386E+00
|
|
58 -0.4816338979E-16
|
|
59 -0.2270395419E-16
|
|
60 -0.2242017344E+00
|
|
61 -0.3724991306E+00
|
|
62 -0.1231415133E+01
|
|
63 0.6822920314E+01
|
|
64 -0.7687934630E-16
|
|
65 -0.3115502754E+00
|
|
66 0.7347848798E-01
|
|
67 -0.1300543029E-15
|
|
68 -0.3746661804E-01
|
|
69 -0.2196748541E+01
|
|
70 -0.5559257397E+00
|
|
71 0.3449236375E+00
|
|
72 0.2110021386E+00
|
|
73 0.2581164794E-16
|
|
74 0.1854144115E-15
|
|
75 -0.2242017344E+00
|
|
76 -0.8282907153E-12
|
|
77 -0.2974337887E-11
|
|
78 0.1117696614E-10
|
|
79 -0.1407515999E-15
|
|
80 0.1837167731E+00
|
|
81 0.5878036390E-13
|
|
82 0.9856269597E-16
|
|
83 0.2276254001E+00
|
|
84 -0.4504306665E-11
|
|
85 -0.8828681023E-13
|
|
86 -0.6780730752E-13
|
|
87 0.1560954010E-12
|
|
88 0.2745153618E-16
|
|
89 -0.3718948094E-16
|
|
90 -0.1700654640E+00
|
|
91 -0.5133093219E-12
|
|
92 -0.4687066778E-11
|
|
93 -0.4745944531E-17
|
|
94 0.9618497789E-01
|
|
95 0.3786751006E-12
|
|
96 -0.8929975888E+00
|
|
97 -0.5444191479E-01
|
|
98 -0.8230149587E-16
|
|
99 0.3652058133E+00
|
|
100 -0.4435855841E+00
|
|
101 0.8929975888E+00
|
|
102 0.5444191481E-01
|
|
103 -0.6355133604E-16
|
|
104 0.3652058133E+00
|
|
105 0.4435855841E+00
|
|
106 0.1008897016E+01
|
|
107 0.2152166561E+00
|
|
108 -0.7027428578E-16
|
|
109 -0.3982271775E+00
|
|
110 -0.4749218149E+00
|
|
111 -0.1008897016E+01
|
|
112 -0.2152166561E+00
|
|
113 0.4519341504E-16
|
|
114 -0.3982271776E+00
|
|
115 0.4749218149E+00
|
|
Sym= 1
|
|
Ene= 1.82565832533468
|
|
Spin= Alpha
|
|
Occup= 1.008885289884070E-004
|
|
1 0.3306427198E-12
|
|
2 0.1440367551E-11
|
|
3 -0.5072790601E-12
|
|
4 0.8542801375E-15
|
|
5 -0.1436139570E-01
|
|
6 -0.9386708874E-12
|
|
7 -0.1114655834E-14
|
|
8 0.9236898855E+01
|
|
9 -0.1322432170E-11
|
|
10 -0.1624122863E-12
|
|
11 -0.6628440656E-12
|
|
12 0.8252571167E-12
|
|
13 -0.5503656412E-15
|
|
14 0.1088108571E-14
|
|
15 -0.7431137463E-01
|
|
16 0.2515038261E+00
|
|
17 0.8975283219E+00
|
|
18 -0.4412468387E+01
|
|
19 0.8442856620E-15
|
|
20 -0.8728093342E-01
|
|
21 -0.2267476123E+00
|
|
22 0.3205554178E-15
|
|
23 0.4349097470E+01
|
|
24 0.6274688980E+01
|
|
25 0.1894235109E+00
|
|
26 0.3156887081E-01
|
|
27 -0.2209923652E+00
|
|
28 -0.3607045398E-15
|
|
29 0.5275116910E-16
|
|
30 0.1871604100E-02
|
|
31 -0.2515038261E+00
|
|
32 -0.8975283219E+00
|
|
33 0.4412468387E+01
|
|
34 -0.7698800842E-15
|
|
35 -0.8728093342E-01
|
|
36 0.2267476123E+00
|
|
37 0.4515951155E-15
|
|
38 0.4349097470E+01
|
|
39 -0.6274688980E+01
|
|
40 -0.1894235109E+00
|
|
41 -0.3156887081E-01
|
|
42 0.2209923652E+00
|
|
43 -0.5723942771E-15
|
|
44 0.9499460849E-16
|
|
45 0.1871604100E-02
|
|
46 0.2550188118E+00
|
|
47 0.1018387417E+01
|
|
48 -0.2212879939E+01
|
|
49 0.1545592956E-14
|
|
50 0.1058807716E+00
|
|
51 0.1193216984E+00
|
|
52 -0.1042920500E-14
|
|
53 -0.3046860211E+01
|
|
54 0.3544994891E+01
|
|
55 -0.1325766853E+00
|
|
56 0.3021095281E-01
|
|
57 0.1023661376E+00
|
|
58 0.6116001060E-16
|
|
59 0.3248644746E-15
|
|
60 0.1362261763E+00
|
|
61 -0.2550188118E+00
|
|
62 -0.1018387417E+01
|
|
63 0.2212879939E+01
|
|
64 0.5045240734E-15
|
|
65 0.1058807716E+00
|
|
66 -0.1193216984E+00
|
|
67 -0.5574922099E-15
|
|
68 -0.3046860211E+01
|
|
69 -0.3544994891E+01
|
|
70 0.1325766853E+00
|
|
71 -0.3021095281E-01
|
|
72 -0.1023661376E+00
|
|
73 -0.2892903229E-15
|
|
74 0.9892226323E-16
|
|
75 0.1362261763E+00
|
|
76 -0.2402808292E-12
|
|
77 -0.9243466610E-12
|
|
78 0.1780350537E-11
|
|
79 0.9343965683E-15
|
|
80 0.3467200587E+00
|
|
81 -0.4556390302E-13
|
|
82 -0.5282346015E-16
|
|
83 -0.3100492930E+01
|
|
84 0.6156260104E-12
|
|
85 -0.8040976783E-13
|
|
86 0.9025262664E-13
|
|
87 -0.9842665149E-14
|
|
88 -0.5972671398E-15
|
|
89 0.1285144330E-16
|
|
90 0.8013407147E-01
|
|
91 -0.1399649630E-11
|
|
92 -0.2070624123E-11
|
|
93 -0.4758279799E-17
|
|
94 -0.7555626363E+00
|
|
95 -0.1606451017E-11
|
|
96 0.2472187292E+00
|
|
97 -0.3636790672E+00
|
|
98 -0.7268491224E-16
|
|
99 -0.2317986531E+00
|
|
100 -0.4792276459E+00
|
|
101 -0.2472187292E+00
|
|
102 0.3636790672E+00
|
|
103 -0.1823464652E-15
|
|
104 -0.2317986531E+00
|
|
105 0.4792276459E+00
|
|
106 0.1042134378E+00
|
|
107 -0.3339525554E+00
|
|
108 -0.4076866691E-15
|
|
109 0.4269244259E+00
|
|
110 -0.9310263279E-01
|
|
111 -0.1042134378E+00
|
|
112 0.3339525554E+00
|
|
113 0.1321875612E-15
|
|
114 0.4269244259E+00
|
|
115 0.9310263279E-01
|
|
Sym= 1
|
|
Ene= 2.20986895178392
|
|
Spin= Alpha
|
|
Occup= 7.479181676973860E-005
|
|
1 -0.5074365100E+00
|
|
2 -0.1609393159E+01
|
|
3 0.1390370048E+02
|
|
4 -0.1399950276E-15
|
|
5 -0.6649517997E-12
|
|
6 -0.2615735763E+00
|
|
7 0.1071590127E-15
|
|
8 -0.4037981976E-11
|
|
9 0.6022356726E+01
|
|
10 -0.6947859058E+00
|
|
11 -0.7778444221E-01
|
|
12 0.7725710030E+00
|
|
13 -0.3047248785E-15
|
|
14 0.2168803843E-15
|
|
15 -0.1587189214E-12
|
|
16 0.5666127539E+00
|
|
17 0.1864373865E+01
|
|
18 -0.1332030084E+02
|
|
19 0.1147802912E-15
|
|
20 -0.1668598066E+00
|
|
21 0.2592818384E+00
|
|
22 -0.9797548664E-15
|
|
23 0.4928391148E+01
|
|
24 -0.2776147363E+01
|
|
25 0.6592894983E+00
|
|
26 -0.5437711606E+00
|
|
27 -0.1155183793E+00
|
|
28 -0.3132841533E-15
|
|
29 -0.6046310314E-15
|
|
30 0.2897893036E+00
|
|
31 0.5666127539E+00
|
|
32 0.1864373865E+01
|
|
33 -0.1332030084E+02
|
|
34 -0.1118257531E-15
|
|
35 0.1668598066E+00
|
|
36 0.2592818384E+00
|
|
37 0.5811083619E-15
|
|
38 -0.4928391148E+01
|
|
39 -0.2776147363E+01
|
|
40 0.6592894983E+00
|
|
41 -0.5437711606E+00
|
|
42 -0.1155183793E+00
|
|
43 -0.2188453220E-16
|
|
44 0.5838045807E-15
|
|
45 -0.2897893036E+00
|
|
46 -0.1170516086E+00
|
|
47 -0.2350896685E+00
|
|
48 0.8082150936E+01
|
|
49 0.5649530475E-15
|
|
50 0.4014633426E-01
|
|
51 0.3188735398E-01
|
|
52 -0.2112305991E-15
|
|
53 -0.1841800842E+01
|
|
54 -0.2804724791E+01
|
|
55 -0.4580948810E+00
|
|
56 0.3037294617E+00
|
|
57 0.1543655367E+00
|
|
58 0.1583136488E-17
|
|
59 -0.6711083734E-15
|
|
60 0.3154285943E+00
|
|
61 -0.1170516086E+00
|
|
62 -0.2350896685E+00
|
|
63 0.8082150936E+01
|
|
64 0.2088170000E-15
|
|
65 -0.4014633426E-01
|
|
66 0.3188735398E-01
|
|
67 -0.1115711947E-14
|
|
68 0.1841800842E+01
|
|
69 -0.2804724791E+01
|
|
70 -0.4580948810E+00
|
|
71 0.3037294617E+00
|
|
72 0.1543655367E+00
|
|
73 -0.3100385166E-15
|
|
74 0.7001112361E-15
|
|
75 -0.3154285943E+00
|
|
76 0.4543849676E+00
|
|
77 0.1632422907E+01
|
|
78 -0.5583659546E+01
|
|
79 0.5124532438E-16
|
|
80 0.7328034237E-12
|
|
81 -0.5834925812E-01
|
|
82 0.3922574997E-15
|
|
83 -0.5542382039E-11
|
|
84 0.2188797992E+01
|
|
85 0.1037785199E+00
|
|
86 0.4593097854E-01
|
|
87 -0.1497094824E+00
|
|
88 0.4627876260E-15
|
|
89 0.4511768923E-16
|
|
90 0.2163877787E-12
|
|
91 -0.8758908014E+00
|
|
92 0.1003630429E+01
|
|
93 0.1920310518E-15
|
|
94 0.8834750739E-12
|
|
95 -0.7785918838E+00
|
|
96 0.7549888671E+00
|
|
97 -0.1089058411E+01
|
|
98 -0.4198242602E-15
|
|
99 -0.5732350111E+00
|
|
100 0.2812465891E+00
|
|
101 0.7549888671E+00
|
|
102 -0.1089058411E+01
|
|
103 0.3549326561E-15
|
|
104 0.5732350111E+00
|
|
105 0.2812465891E+00
|
|
106 -0.7079145025E+00
|
|
107 0.2096831074E+00
|
|
108 0.1065373639E-15
|
|
109 0.4228031401E+00
|
|
110 0.4387794987E+00
|
|
111 -0.7079145025E+00
|
|
112 0.2096831074E+00
|
|
113 0.3388956906E-16
|
|
114 -0.4228031401E+00
|
|
115 0.4387794987E+00
|