14459 lines
407 KiB
Plaintext
14459 lines
407 KiB
Plaintext
[Molden Format]
|
|
[Atoms] Angs
|
|
C 1 6 0.0000000000 1.3925032909 0.0000000000
|
|
C 2 6 -1.2059432273 0.6962516504 0.0000000000
|
|
C 3 6 -1.2059432273 -0.6962516504 0.0000000000
|
|
C 4 6 0.0000000000 -1.3925032909 0.0000000000
|
|
C 5 6 1.2059432273 -0.6962516504 0.0000000000
|
|
C 6 6 1.2059432273 0.6962516504 0.0000000000
|
|
H 7 1 -2.1417169251 1.2365208396 0.0000000000
|
|
H 8 1 -2.1417169251 -1.2365208396 0.0000000000
|
|
H 9 1 0.0000000000 -2.4730416891 0.0000000000
|
|
H 10 1 2.1417169251 -1.2365208396 0.0000000000
|
|
H 11 1 2.1417169251 1.2365208396 0.0000000000
|
|
H 12 1 0.0000000000 2.4730416891 0.0000000000
|
|
[GTO]
|
|
1 0
|
|
s 9 1.00
|
|
0.6665000000E+04 0.6920000000E-03
|
|
0.1000000000E+04 0.5329000000E-02
|
|
0.2280000000E+03 0.2707700000E-01
|
|
0.6471000000E+02 0.1017180000E+00
|
|
0.2106000000E+02 0.2747400000E+00
|
|
0.7495000000E+01 0.4485640000E+00
|
|
0.2797000000E+01 0.2850740000E+00
|
|
0.5215000000E+00 0.1520400000E-01
|
|
0.1596000000E+00 -0.3191000000E-02
|
|
|
|
s 9 1.00
|
|
0.6665000000E+04 -0.1460000000E-03
|
|
0.1000000000E+04 -0.1154000000E-02
|
|
0.2280000000E+03 -0.5725000000E-02
|
|
0.6471000000E+02 -0.2331200000E-01
|
|
0.2106000000E+02 -0.6395500000E-01
|
|
0.7495000000E+01 -0.1499810000E+00
|
|
0.2797000000E+01 -0.1272620000E+00
|
|
0.5215000000E+00 0.5445290000E+00
|
|
0.1596000000E+00 0.5804960000E+00
|
|
|
|
s 1 1.00
|
|
0.1596000000E+00 0.1000000000E+01
|
|
|
|
p 4 1.00
|
|
0.9439000000E+01 0.3810900000E-01
|
|
0.2002000000E+01 0.2094800000E+00
|
|
0.5456000000E+00 0.5085570000E+00
|
|
0.1517000000E+00 0.4688420000E+00
|
|
|
|
p 1 1.00
|
|
0.1517000000E+00 0.1000000000E+01
|
|
|
|
d 1 1.00
|
|
0.5500000000E+00 0.1000000000E+01
|
|
|
|
2 0
|
|
s 9 1.00
|
|
0.6665000000E+04 0.6920000000E-03
|
|
0.1000000000E+04 0.5329000000E-02
|
|
0.2280000000E+03 0.2707700000E-01
|
|
0.6471000000E+02 0.1017180000E+00
|
|
0.2106000000E+02 0.2747400000E+00
|
|
0.7495000000E+01 0.4485640000E+00
|
|
0.2797000000E+01 0.2850740000E+00
|
|
0.5215000000E+00 0.1520400000E-01
|
|
0.1596000000E+00 -0.3191000000E-02
|
|
|
|
s 9 1.00
|
|
0.6665000000E+04 -0.1460000000E-03
|
|
0.1000000000E+04 -0.1154000000E-02
|
|
0.2280000000E+03 -0.5725000000E-02
|
|
0.6471000000E+02 -0.2331200000E-01
|
|
0.2106000000E+02 -0.6395500000E-01
|
|
0.7495000000E+01 -0.1499810000E+00
|
|
0.2797000000E+01 -0.1272620000E+00
|
|
0.5215000000E+00 0.5445290000E+00
|
|
0.1596000000E+00 0.5804960000E+00
|
|
|
|
s 1 1.00
|
|
0.1596000000E+00 0.1000000000E+01
|
|
|
|
p 4 1.00
|
|
0.9439000000E+01 0.3810900000E-01
|
|
0.2002000000E+01 0.2094800000E+00
|
|
0.5456000000E+00 0.5085570000E+00
|
|
0.1517000000E+00 0.4688420000E+00
|
|
|
|
p 1 1.00
|
|
0.1517000000E+00 0.1000000000E+01
|
|
|
|
d 1 1.00
|
|
0.5500000000E+00 0.1000000000E+01
|
|
|
|
3 0
|
|
s 9 1.00
|
|
0.6665000000E+04 0.6920000000E-03
|
|
0.1000000000E+04 0.5329000000E-02
|
|
0.2280000000E+03 0.2707700000E-01
|
|
0.6471000000E+02 0.1017180000E+00
|
|
0.2106000000E+02 0.2747400000E+00
|
|
0.7495000000E+01 0.4485640000E+00
|
|
0.2797000000E+01 0.2850740000E+00
|
|
0.5215000000E+00 0.1520400000E-01
|
|
0.1596000000E+00 -0.3191000000E-02
|
|
|
|
s 9 1.00
|
|
0.6665000000E+04 -0.1460000000E-03
|
|
0.1000000000E+04 -0.1154000000E-02
|
|
0.2280000000E+03 -0.5725000000E-02
|
|
0.6471000000E+02 -0.2331200000E-01
|
|
0.2106000000E+02 -0.6395500000E-01
|
|
0.7495000000E+01 -0.1499810000E+00
|
|
0.2797000000E+01 -0.1272620000E+00
|
|
0.5215000000E+00 0.5445290000E+00
|
|
0.1596000000E+00 0.5804960000E+00
|
|
|
|
s 1 1.00
|
|
0.1596000000E+00 0.1000000000E+01
|
|
|
|
p 4 1.00
|
|
0.9439000000E+01 0.3810900000E-01
|
|
0.2002000000E+01 0.2094800000E+00
|
|
0.5456000000E+00 0.5085570000E+00
|
|
0.1517000000E+00 0.4688420000E+00
|
|
|
|
p 1 1.00
|
|
0.1517000000E+00 0.1000000000E+01
|
|
|
|
d 1 1.00
|
|
0.5500000000E+00 0.1000000000E+01
|
|
|
|
4 0
|
|
s 9 1.00
|
|
0.6665000000E+04 0.6920000000E-03
|
|
0.1000000000E+04 0.5329000000E-02
|
|
0.2280000000E+03 0.2707700000E-01
|
|
0.6471000000E+02 0.1017180000E+00
|
|
0.2106000000E+02 0.2747400000E+00
|
|
0.7495000000E+01 0.4485640000E+00
|
|
0.2797000000E+01 0.2850740000E+00
|
|
0.5215000000E+00 0.1520400000E-01
|
|
0.1596000000E+00 -0.3191000000E-02
|
|
|
|
s 9 1.00
|
|
0.6665000000E+04 -0.1460000000E-03
|
|
0.1000000000E+04 -0.1154000000E-02
|
|
0.2280000000E+03 -0.5725000000E-02
|
|
0.6471000000E+02 -0.2331200000E-01
|
|
0.2106000000E+02 -0.6395500000E-01
|
|
0.7495000000E+01 -0.1499810000E+00
|
|
0.2797000000E+01 -0.1272620000E+00
|
|
0.5215000000E+00 0.5445290000E+00
|
|
0.1596000000E+00 0.5804960000E+00
|
|
|
|
s 1 1.00
|
|
0.1596000000E+00 0.1000000000E+01
|
|
|
|
p 4 1.00
|
|
0.9439000000E+01 0.3810900000E-01
|
|
0.2002000000E+01 0.2094800000E+00
|
|
0.5456000000E+00 0.5085570000E+00
|
|
0.1517000000E+00 0.4688420000E+00
|
|
|
|
p 1 1.00
|
|
0.1517000000E+00 0.1000000000E+01
|
|
|
|
d 1 1.00
|
|
0.5500000000E+00 0.1000000000E+01
|
|
|
|
5 0
|
|
s 9 1.00
|
|
0.6665000000E+04 0.6920000000E-03
|
|
0.1000000000E+04 0.5329000000E-02
|
|
0.2280000000E+03 0.2707700000E-01
|
|
0.6471000000E+02 0.1017180000E+00
|
|
0.2106000000E+02 0.2747400000E+00
|
|
0.7495000000E+01 0.4485640000E+00
|
|
0.2797000000E+01 0.2850740000E+00
|
|
0.5215000000E+00 0.1520400000E-01
|
|
0.1596000000E+00 -0.3191000000E-02
|
|
|
|
s 9 1.00
|
|
0.6665000000E+04 -0.1460000000E-03
|
|
0.1000000000E+04 -0.1154000000E-02
|
|
0.2280000000E+03 -0.5725000000E-02
|
|
0.6471000000E+02 -0.2331200000E-01
|
|
0.2106000000E+02 -0.6395500000E-01
|
|
0.7495000000E+01 -0.1499810000E+00
|
|
0.2797000000E+01 -0.1272620000E+00
|
|
0.5215000000E+00 0.5445290000E+00
|
|
0.1596000000E+00 0.5804960000E+00
|
|
|
|
s 1 1.00
|
|
0.1596000000E+00 0.1000000000E+01
|
|
|
|
p 4 1.00
|
|
0.9439000000E+01 0.3810900000E-01
|
|
0.2002000000E+01 0.2094800000E+00
|
|
0.5456000000E+00 0.5085570000E+00
|
|
0.1517000000E+00 0.4688420000E+00
|
|
|
|
p 1 1.00
|
|
0.1517000000E+00 0.1000000000E+01
|
|
|
|
d 1 1.00
|
|
0.5500000000E+00 0.1000000000E+01
|
|
|
|
6 0
|
|
s 9 1.00
|
|
0.6665000000E+04 0.6920000000E-03
|
|
0.1000000000E+04 0.5329000000E-02
|
|
0.2280000000E+03 0.2707700000E-01
|
|
0.6471000000E+02 0.1017180000E+00
|
|
0.2106000000E+02 0.2747400000E+00
|
|
0.7495000000E+01 0.4485640000E+00
|
|
0.2797000000E+01 0.2850740000E+00
|
|
0.5215000000E+00 0.1520400000E-01
|
|
0.1596000000E+00 -0.3191000000E-02
|
|
|
|
s 9 1.00
|
|
0.6665000000E+04 -0.1460000000E-03
|
|
0.1000000000E+04 -0.1154000000E-02
|
|
0.2280000000E+03 -0.5725000000E-02
|
|
0.6471000000E+02 -0.2331200000E-01
|
|
0.2106000000E+02 -0.6395500000E-01
|
|
0.7495000000E+01 -0.1499810000E+00
|
|
0.2797000000E+01 -0.1272620000E+00
|
|
0.5215000000E+00 0.5445290000E+00
|
|
0.1596000000E+00 0.5804960000E+00
|
|
|
|
s 1 1.00
|
|
0.1596000000E+00 0.1000000000E+01
|
|
|
|
p 4 1.00
|
|
0.9439000000E+01 0.3810900000E-01
|
|
0.2002000000E+01 0.2094800000E+00
|
|
0.5456000000E+00 0.5085570000E+00
|
|
0.1517000000E+00 0.4688420000E+00
|
|
|
|
p 1 1.00
|
|
0.1517000000E+00 0.1000000000E+01
|
|
|
|
d 1 1.00
|
|
0.5500000000E+00 0.1000000000E+01
|
|
|
|
7 0
|
|
s 4 1.00
|
|
0.1301000000E+02 0.1968500000E-01
|
|
0.1962000000E+01 0.1379770000E+00
|
|
0.4446000000E+00 0.4781480000E+00
|
|
0.1220000000E+00 0.5012400000E+00
|
|
|
|
s 1 1.00
|
|
0.1220000000E+00 0.1000000000E+01
|
|
|
|
p 1 1.00
|
|
0.7270000000E+00 0.1000000000E+01
|
|
|
|
8 0
|
|
s 4 1.00
|
|
0.1301000000E+02 0.1968500000E-01
|
|
0.1962000000E+01 0.1379770000E+00
|
|
0.4446000000E+00 0.4781480000E+00
|
|
0.1220000000E+00 0.5012400000E+00
|
|
|
|
s 1 1.00
|
|
0.1220000000E+00 0.1000000000E+01
|
|
|
|
p 1 1.00
|
|
0.7270000000E+00 0.1000000000E+01
|
|
|
|
9 0
|
|
s 4 1.00
|
|
0.1301000000E+02 0.1968500000E-01
|
|
0.1962000000E+01 0.1379770000E+00
|
|
0.4446000000E+00 0.4781480000E+00
|
|
0.1220000000E+00 0.5012400000E+00
|
|
|
|
s 1 1.00
|
|
0.1220000000E+00 0.1000000000E+01
|
|
|
|
p 1 1.00
|
|
0.7270000000E+00 0.1000000000E+01
|
|
|
|
10 0
|
|
s 4 1.00
|
|
0.1301000000E+02 0.1968500000E-01
|
|
0.1962000000E+01 0.1379770000E+00
|
|
0.4446000000E+00 0.4781480000E+00
|
|
0.1220000000E+00 0.5012400000E+00
|
|
|
|
s 1 1.00
|
|
0.1220000000E+00 0.1000000000E+01
|
|
|
|
p 1 1.00
|
|
0.7270000000E+00 0.1000000000E+01
|
|
|
|
11 0
|
|
s 4 1.00
|
|
0.1301000000E+02 0.1968500000E-01
|
|
0.1962000000E+01 0.1379770000E+00
|
|
0.4446000000E+00 0.4781480000E+00
|
|
0.1220000000E+00 0.5012400000E+00
|
|
|
|
s 1 1.00
|
|
0.1220000000E+00 0.1000000000E+01
|
|
|
|
p 1 1.00
|
|
0.7270000000E+00 0.1000000000E+01
|
|
|
|
12 0
|
|
s 4 1.00
|
|
0.1301000000E+02 0.1968500000E-01
|
|
0.1962000000E+01 0.1379770000E+00
|
|
0.4446000000E+00 0.4781480000E+00
|
|
0.1220000000E+00 0.5012400000E+00
|
|
|
|
s 1 1.00
|
|
0.1220000000E+00 0.1000000000E+01
|
|
|
|
p 1 1.00
|
|
0.7270000000E+00 0.1000000000E+01
|
|
|
|
[MO]
|
|
Sym= 1
|
|
Ene= -11.3076572872019
|
|
Spin= Alpha
|
|
Occup= 1.99999999999998
|
|
1 0.4558518182E-03
|
|
2 0.7562072760E-03
|
|
3 -0.3513920507E-02
|
|
4 -0.8411951239E-04
|
|
5 -0.5129447680E-04
|
|
6 0.4373153575E-15
|
|
7 0.1162133094E-02
|
|
8 0.1631736726E-02
|
|
9 -0.1140734761E-14
|
|
10 0.1621914300E-03
|
|
11 0.1707384327E-03
|
|
12 -0.3329463665E-03
|
|
13 0.7243088667E-04
|
|
14 0.1150539259E-15
|
|
15 0.2203301404E-15
|
|
16 -0.1001411761E+01
|
|
17 -0.9058110428E-02
|
|
18 0.1259727864E-01
|
|
19 0.1292817903E-03
|
|
20 -0.7427419543E-04
|
|
21 -0.9482076681E-15
|
|
22 0.1827051838E-02
|
|
23 -0.1048435788E-02
|
|
24 0.1307910007E-14
|
|
25 -0.3668061912E-03
|
|
26 -0.2344508006E-03
|
|
27 0.6012514605E-03
|
|
28 0.1324437670E-03
|
|
29 0.5462175078E-15
|
|
30 0.3583100328E-15
|
|
31 0.4015846303E-03
|
|
32 0.7557721994E-03
|
|
33 -0.3513616230E-02
|
|
34 0.2017280717E-05
|
|
35 0.9903734792E-04
|
|
36 -0.5151410526E-15
|
|
37 -0.8374320917E-03
|
|
38 -0.1812563713E-02
|
|
39 0.7064105754E-16
|
|
40 0.1143352353E-03
|
|
41 0.2186686955E-03
|
|
42 -0.3330093313E-03
|
|
43 0.4063101091E-04
|
|
44 -0.4146702754E-15
|
|
45 0.1993290193E-16
|
|
46 -0.1429317960E-03
|
|
47 0.4781635083E-04
|
|
48 0.7747824352E-03
|
|
49 0.1678209517E-04
|
|
50 0.1569664218E-04
|
|
51 -0.9720596843E-15
|
|
52 0.3939334688E-03
|
|
53 0.5220412534E-03
|
|
54 0.1337066620E-14
|
|
55 -0.6372230497E-05
|
|
56 -0.7952694285E-04
|
|
57 0.8588333044E-04
|
|
58 0.6614844999E-04
|
|
59 -0.1431838592E-15
|
|
60 0.5403746447E-15
|
|
61 0.1926141978E-03
|
|
62 0.3003169207E-03
|
|
63 -0.1588275172E-02
|
|
64 -0.3719726028E-04
|
|
65 0.2112933918E-04
|
|
66 -0.5580442325E-15
|
|
67 0.5362550541E-03
|
|
68 -0.3156686230E-03
|
|
69 -0.2629109524E-15
|
|
70 -0.1853841323E-04
|
|
71 -0.3083940117E-04
|
|
72 0.4938321491E-04
|
|
73 -0.1216302416E-04
|
|
74 0.4832831082E-15
|
|
75 0.3085148498E-15
|
|
76 0.6787035784E-05
|
|
77 0.4916547650E-04
|
|
78 0.7730435727E-03
|
|
79 -0.4828489256E-05
|
|
80 -0.2294224601E-04
|
|
81 -0.4441871551E-15
|
|
82 -0.2497862276E-03
|
|
83 -0.6115756777E-03
|
|
84 0.1144941651E-14
|
|
85 -0.1107268553E-03
|
|
86 0.2494025719E-04
|
|
87 0.8579212953E-04
|
|
88 -0.3358565090E-05
|
|
89 -0.3094599486E-15
|
|
90 0.3072311456E-15
|
|
91 0.8982150046E-03
|
|
92 -0.1161927561E-02
|
|
93 0.4849704771E-03
|
|
94 -0.2800187734E-03
|
|
95 0.9851967419E-16
|
|
96 -0.2803955345E-03
|
|
97 -0.3397506246E-03
|
|
98 -0.1146229907E-03
|
|
99 -0.5869267271E-04
|
|
100 -0.1094738949E-14
|
|
101 0.1095407314E-03
|
|
102 0.1476228498E-05
|
|
103 0.2778710242E-05
|
|
104 0.7353128437E-05
|
|
105 0.1428176290E-15
|
|
106 0.1480857599E-04
|
|
107 -0.1743884504E-03
|
|
108 -0.8554148340E-05
|
|
109 0.4907458807E-05
|
|
110 0.1058967208E-14
|
|
111 0.1091841604E-03
|
|
112 0.2159633015E-05
|
|
113 -0.4886913770E-05
|
|
114 -0.5954141495E-05
|
|
115 -0.5735877831E-15
|
|
116 -0.2801262172E-03
|
|
117 -0.3401871367E-03
|
|
118 -0.6451661170E-05
|
|
119 0.1285575134E-03
|
|
120 0.4819710089E-15
|
|
Sym= 1
|
|
Ene= -11.3088995826161
|
|
Spin= Alpha
|
|
Occup= 1.99999999999998
|
|
1 0.1020732362E-03
|
|
2 0.5017007347E-04
|
|
3 0.7710775047E-03
|
|
4 -0.1677474613E-04
|
|
5 -0.1567567049E-04
|
|
6 -0.1673102727E-16
|
|
7 -0.3941244590E-03
|
|
8 -0.5212750412E-03
|
|
9 0.1937256257E-15
|
|
10 -0.6321207652E-05
|
|
11 -0.7940656421E-04
|
|
12 0.8571192598E-04
|
|
13 0.6614964830E-04
|
|
14 -0.1855403943E-15
|
|
15 -0.3386987265E-15
|
|
16 0.1925272923E-03
|
|
17 0.3001556367E-03
|
|
18 -0.1587223935E-02
|
|
19 0.3718553178E-04
|
|
20 -0.2113904834E-04
|
|
21 0.1873677490E-15
|
|
22 -0.5356471609E-03
|
|
23 0.3156253931E-03
|
|
24 -0.1206503659E-15
|
|
25 -0.1861649296E-04
|
|
26 -0.3089435095E-04
|
|
27 0.4951624781E-04
|
|
28 -0.1215329874E-04
|
|
29 -0.1030572654E-14
|
|
30 -0.2146009904E-15
|
|
31 0.5956875674E-04
|
|
32 0.4982036551E-04
|
|
33 0.7713989752E-03
|
|
34 0.4839958714E-05
|
|
35 0.2293369240E-04
|
|
36 0.5230221555E-15
|
|
37 0.2490931817E-03
|
|
38 0.6116323097E-03
|
|
39 -0.3037883407E-15
|
|
40 -0.1106666532E-03
|
|
41 0.2499411141E-04
|
|
42 0.8567807664E-04
|
|
43 -0.3340182018E-05
|
|
44 0.8767107001E-15
|
|
45 -0.2136931167E-15
|
|
46 0.2307924092E-03
|
|
47 0.7541528663E-03
|
|
48 -0.3510861121E-02
|
|
49 0.8412975110E-04
|
|
50 0.5132204452E-04
|
|
51 0.3265254764E-15
|
|
52 -0.1162348265E-02
|
|
53 -0.1631172854E-02
|
|
54 -0.1597889368E-15
|
|
55 0.1621687467E-03
|
|
56 0.1706411462E-03
|
|
57 -0.3328263998E-03
|
|
58 0.7243375325E-04
|
|
59 0.1881008138E-15
|
|
60 -0.1208014019E-15
|
|
61 -0.1001504311E+01
|
|
62 -0.9058724658E-02
|
|
63 0.1259712730E-01
|
|
64 -0.1293072232E-03
|
|
65 0.7428201418E-04
|
|
66 -0.2589712995E-15
|
|
67 -0.1826553651E-02
|
|
68 0.1048380952E-02
|
|
69 -0.1590267274E-15
|
|
70 -0.3667677507E-03
|
|
71 -0.2344056909E-03
|
|
72 0.6011679069E-03
|
|
73 0.1324407871E-03
|
|
74 -0.1455822129E-15
|
|
75 0.3003196699E-15
|
|
76 0.2854994381E-03
|
|
77 0.7546218464E-03
|
|
78 -0.3511474454E-02
|
|
79 -0.2014771132E-05
|
|
80 -0.9906437098E-04
|
|
81 -0.1567710387E-15
|
|
82 0.8366859634E-03
|
|
83 0.1812685699E-02
|
|
84 0.2090942135E-15
|
|
85 0.1142467856E-03
|
|
86 0.2186198964E-03
|
|
87 -0.3328720858E-03
|
|
88 0.4061046593E-04
|
|
89 0.7037039101E-15
|
|
90 0.1785670823E-15
|
|
91 0.1492551842E-04
|
|
92 -0.1743128308E-03
|
|
93 0.8590762979E-05
|
|
94 -0.4929684806E-05
|
|
95 -0.3732476746E-15
|
|
96 0.1090640361E-03
|
|
97 0.2133811354E-05
|
|
98 0.4835648763E-05
|
|
99 0.5923932126E-05
|
|
100 0.6176208125E-15
|
|
101 -0.2799314378E-03
|
|
102 -0.3404288820E-03
|
|
103 0.6452281735E-05
|
|
104 -0.1284371169E-03
|
|
105 0.2814073587E-15
|
|
106 0.8981751033E-03
|
|
107 -0.1162141520E-02
|
|
108 -0.4849745738E-03
|
|
109 0.2800209480E-03
|
|
110 -0.1552890764E-15
|
|
111 -0.2802300995E-03
|
|
112 -0.3398338299E-03
|
|
113 0.1145486606E-03
|
|
114 0.5864795316E-04
|
|
115 -0.1383032295E-15
|
|
116 0.1093011879E-03
|
|
117 0.1691820917E-05
|
|
118 -0.2778359147E-05
|
|
119 -0.7202506398E-05
|
|
120 0.3466514891E-15
|
|
Sym= 1
|
|
Ene= -11.3102494876747
|
|
Spin= Alpha
|
|
Occup= 1.99999999999998
|
|
1 0.7148099298E-04
|
|
2 0.9548872751E-04
|
|
3 0.5049318647E-03
|
|
4 0.1735615965E-04
|
|
5 -0.1688751819E-04
|
|
6 0.2520026351E-15
|
|
7 0.4049595094E-03
|
|
8 -0.3825361008E-03
|
|
9 0.7213571204E-16
|
|
10 -0.5406416950E-05
|
|
11 -0.8082123065E-04
|
|
12 0.8621099992E-04
|
|
13 -0.6627403575E-04
|
|
14 -0.1420208726E-15
|
|
15 0.3371259645E-16
|
|
16 0.3892251377E-03
|
|
17 0.7100751337E-03
|
|
18 -0.3246196405E-02
|
|
19 0.1180369455E-05
|
|
20 -0.9765707417E-04
|
|
21 -0.4272824744E-15
|
|
22 -0.7113324852E-03
|
|
23 0.1752746957E-02
|
|
24 0.3358133428E-15
|
|
25 0.1152271982E-03
|
|
26 0.2182879856E-03
|
|
27 -0.3335097806E-03
|
|
28 -0.4193843863E-04
|
|
29 0.1109547595E-15
|
|
30 0.1340314922E-15
|
|
31 -0.1001541959E+01
|
|
32 -0.9013470455E-02
|
|
33 0.1233119734E-01
|
|
34 0.1302003401E-03
|
|
35 0.7546226583E-04
|
|
36 -0.2280685148E-15
|
|
37 0.1701013221E-02
|
|
38 0.9885021199E-03
|
|
39 0.2699650641E-15
|
|
40 -0.3678797377E-03
|
|
41 -0.2339836331E-03
|
|
42 0.6018689052E-03
|
|
43 -0.1338371266E-03
|
|
44 -0.3852309387E-15
|
|
45 0.9318047163E-16
|
|
46 0.2703342356E-03
|
|
47 0.7088912384E-03
|
|
48 -0.3245112819E-02
|
|
49 -0.8465320521E-04
|
|
50 0.4990745521E-04
|
|
51 -0.6450886085E-16
|
|
52 0.1151218150E-02
|
|
53 -0.1492022904E-02
|
|
54 0.3279295640E-15
|
|
55 0.1610763851E-03
|
|
56 0.1723668490E-03
|
|
57 -0.3334592208E-03
|
|
58 -0.7252064489E-04
|
|
59 -0.2384384161E-15
|
|
60 0.1542527716E-15
|
|
61 0.7119753285E-04
|
|
62 0.9571102637E-04
|
|
63 0.5049113438E-03
|
|
64 -0.6277958784E-05
|
|
65 0.2290733511E-04
|
|
66 0.8622568750E-16
|
|
67 -0.1338978889E-03
|
|
68 0.5323689972E-03
|
|
69 0.3237750941E-16
|
|
70 -0.1115164906E-03
|
|
71 0.2535744863E-04
|
|
72 0.8615350780E-04
|
|
73 0.4607522685E-05
|
|
74 0.9497050409E-16
|
|
75 0.9225891041E-16
|
|
76 0.6848160841E-04
|
|
77 0.2534970225E-03
|
|
78 -0.1319700215E-02
|
|
79 -0.3583146073E-04
|
|
80 -0.2106653724E-04
|
|
81 0.2783941836E-15
|
|
82 0.4204927176E-03
|
|
83 0.2365642633E-03
|
|
84 -0.7449243354E-15
|
|
85 -0.1785775317E-04
|
|
86 -0.3122184131E-04
|
|
87 0.4907419148E-04
|
|
88 0.1331102284E-04
|
|
89 -0.1537528132E-15
|
|
90 0.2706096619E-15
|
|
91 -0.2680897975E-03
|
|
92 -0.3161118906E-03
|
|
93 -0.1174236059E-03
|
|
94 0.6022537646E-04
|
|
95 -0.6646990137E-17
|
|
96 0.8860273577E-03
|
|
97 -0.1185999041E-02
|
|
98 0.4878035568E-03
|
|
99 0.2816930784E-03
|
|
100 -0.6325725155E-15
|
|
101 -0.2678339353E-03
|
|
102 -0.3159952499E-03
|
|
103 -0.6443526713E-05
|
|
104 -0.1317199227E-03
|
|
105 -0.3813779100E-15
|
|
106 0.9665293409E-04
|
|
107 -0.2232650591E-04
|
|
108 -0.7483859467E-05
|
|
109 0.7499376773E-05
|
|
110 -0.5218528808E-16
|
|
111 0.2751524620E-04
|
|
112 -0.1503513918E-03
|
|
113 -0.5984244137E-05
|
|
114 -0.3423988022E-05
|
|
115 -0.2953227449E-15
|
|
116 0.9676950062E-04
|
|
117 -0.2195684766E-04
|
|
118 0.2809524875E-05
|
|
119 -0.1027991263E-04
|
|
120 -0.1094507998E-15
|
|
Sym= 1
|
|
Ene= -11.3184752000882
|
|
Spin= Alpha
|
|
Occup= 1.99999999999998
|
|
1 -0.3796510339E-03
|
|
2 -0.7102923770E-03
|
|
3 0.3248270838E-02
|
|
4 -0.8469001018E-04
|
|
5 0.4992250583E-04
|
|
6 0.1719802159E-14
|
|
7 0.1151789174E-02
|
|
8 -0.1493049595E-02
|
|
9 -0.4379269837E-15
|
|
10 -0.1611831329E-03
|
|
11 -0.1725012746E-03
|
|
12 0.3337004070E-03
|
|
13 0.7254614907E-04
|
|
14 -0.7366940417E-15
|
|
15 -0.5838944659E-15
|
|
16 -0.1886546584E-04
|
|
17 -0.9524385036E-04
|
|
18 -0.5060342751E-03
|
|
19 -0.6283681634E-05
|
|
20 0.2293028430E-04
|
|
21 -0.3040524109E-15
|
|
22 -0.1342313570E-03
|
|
23 0.5326296953E-03
|
|
24 -0.1310211152E-14
|
|
25 0.1116194220E-03
|
|
26 -0.2533987613E-04
|
|
27 -0.8627401046E-04
|
|
28 -0.4614508180E-05
|
|
29 -0.3677375190E-15
|
|
30 0.1584281269E-14
|
|
31 -0.6856248847E-04
|
|
32 -0.2536900557E-03
|
|
33 0.1320658304E-02
|
|
34 -0.3585096515E-04
|
|
35 -0.2108409686E-04
|
|
36 0.1023294204E-15
|
|
37 0.4208560076E-03
|
|
38 0.2366872854E-03
|
|
39 0.1210457502E-14
|
|
40 0.1786429344E-04
|
|
41 0.3121135454E-04
|
|
42 -0.4907024375E-04
|
|
43 -0.1332605616E-04
|
|
44 -0.5206999536E-15
|
|
45 0.7817902367E-15
|
|
46 -0.3533520964E-04
|
|
47 -0.9527056195E-04
|
|
48 -0.5054315995E-03
|
|
49 0.1735439887E-04
|
|
50 -0.1690371741E-04
|
|
51 -0.4071818886E-15
|
|
52 0.4052800764E-03
|
|
53 -0.3827030320E-03
|
|
54 0.8190618236E-16
|
|
55 0.5392739083E-05
|
|
56 0.8086120296E-04
|
|
57 -0.8623728118E-04
|
|
58 0.6629594801E-04
|
|
59 -0.5277232591E-15
|
|
60 0.1008133677E-14
|
|
61 -0.2735315540E-03
|
|
62 -0.7094226839E-03
|
|
63 0.3246666527E-02
|
|
64 0.1198467316E-05
|
|
65 -0.9771548008E-04
|
|
66 -0.1701910518E-14
|
|
67 -0.7116452867E-03
|
|
68 0.1753514139E-02
|
|
69 0.1547228859E-14
|
|
70 -0.1152518718E-03
|
|
71 -0.2183825071E-03
|
|
72 0.3336289745E-03
|
|
73 0.4195162782E-04
|
|
74 0.2983838763E-15
|
|
75 0.2225675522E-15
|
|
76 0.1002052192E+01
|
|
77 0.9018049497E-02
|
|
78 -0.1233750424E-01
|
|
79 0.1302585803E-03
|
|
80 0.7551835816E-04
|
|
81 0.5528022037E-16
|
|
82 0.1702027419E-02
|
|
83 0.9887996302E-03
|
|
84 -0.1173335772E-14
|
|
85 0.3680844979E-03
|
|
86 0.2340908835E-03
|
|
87 -0.6021809171E-03
|
|
88 0.1338998968E-03
|
|
89 -0.3556151446E-15
|
|
90 0.6757302979E-15
|
|
91 -0.9678445624E-04
|
|
92 0.2238347510E-04
|
|
93 -0.7526269259E-05
|
|
94 0.7526161896E-05
|
|
95 0.7657391877E-15
|
|
96 -0.2750605906E-04
|
|
97 0.1504561409E-03
|
|
98 -0.5976922508E-05
|
|
99 -0.3420601059E-05
|
|
100 -0.8719176546E-15
|
|
101 -0.9682206668E-04
|
|
102 0.2203214090E-04
|
|
103 0.2810073333E-05
|
|
104 -0.1029004520E-04
|
|
105 0.3798165826E-15
|
|
106 0.2681428273E-03
|
|
107 0.3164271844E-03
|
|
108 -0.1174317761E-03
|
|
109 0.6022617878E-04
|
|
110 0.2849787039E-15
|
|
111 -0.8864855757E-03
|
|
112 0.1186607145E-02
|
|
113 0.4880512801E-03
|
|
114 0.2818378823E-03
|
|
115 -0.1012863303E-14
|
|
116 0.2680688905E-03
|
|
117 0.3160516346E-03
|
|
118 -0.6446165766E-05
|
|
119 -0.1318538234E-03
|
|
120 -0.6467038532E-15
|
|
Sym= 1
|
|
Ene= -11.3125587997376
|
|
Spin= Alpha
|
|
Occup= 1.99999999999998
|
|
1 0.3724100001E-04
|
|
2 -0.2748002160E-03
|
|
3 0.1448883294E-02
|
|
4 0.1183566231E-06
|
|
5 0.4223874017E-04
|
|
6 -0.1334674774E-14
|
|
7 0.4267208364E-05
|
|
8 -0.5507232153E-03
|
|
9 -0.6225016958E-15
|
|
10 0.3727869614E-04
|
|
11 0.1195519712E-04
|
|
12 -0.4926080299E-04
|
|
13 0.1452960164E-06
|
|
14 0.7839116660E-15
|
|
15 0.8077917316E-15
|
|
16 0.1371267284E-03
|
|
17 -0.7115845702E-04
|
|
18 -0.6375722213E-03
|
|
19 -0.2323082426E-04
|
|
20 -0.6187082737E-05
|
|
21 -0.6859134347E-15
|
|
22 -0.5870668601E-03
|
|
23 -0.1169823862E-03
|
|
24 0.2523525808E-14
|
|
25 0.1201757146E-04
|
|
26 0.7427097440E-04
|
|
27 -0.8629660545E-04
|
|
28 -0.7025597362E-04
|
|
29 0.8315245621E-15
|
|
30 -0.1135181601E-14
|
|
31 -0.2761626527E-03
|
|
32 -0.7308938596E-03
|
|
33 0.3375132851E-02
|
|
34 -0.8635947341E-04
|
|
35 0.4785560251E-04
|
|
36 -0.7832280925E-15
|
|
37 0.1927115717E-02
|
|
38 -0.2176040187E-03
|
|
39 -0.9464640755E-15
|
|
40 -0.2232962467E-03
|
|
41 -0.1099036567E-03
|
|
42 0.3331917119E-03
|
|
43 0.3138117499E-04
|
|
44 0.7521897533E-16
|
|
45 -0.8188876734E-15
|
|
46 0.1001411798E+01
|
|
47 0.9034814010E-02
|
|
48 -0.1245946269E-01
|
|
49 -0.1520529062E-06
|
|
50 -0.1504674463E-03
|
|
51 -0.7295507335E-15
|
|
52 -0.4428040634E-05
|
|
53 -0.2034159450E-02
|
|
54 0.1261207294E-14
|
|
55 0.1677598318E-03
|
|
56 0.4340659680E-03
|
|
57 -0.6018527098E-03
|
|
58 0.7233097221E-07
|
|
59 0.3417986855E-15
|
|
60 -0.4228343777E-15
|
|
61 -0.2247279709E-03
|
|
62 -0.7305241697E-03
|
|
63 0.3373734255E-02
|
|
64 0.8607433958E-04
|
|
65 0.4752039290E-04
|
|
66 0.1110604219E-14
|
|
67 -0.1931461191E-02
|
|
68 -0.2255636060E-03
|
|
69 -0.1625245902E-14
|
|
70 -0.2234490866E-03
|
|
71 -0.1097597378E-03
|
|
72 0.3332170151E-03
|
|
73 -0.3140016261E-04
|
|
74 0.1634482889E-15
|
|
75 0.1643875476E-15
|
|
76 -0.2948112528E-04
|
|
77 -0.7267816446E-04
|
|
78 -0.6350901406E-03
|
|
79 0.2325489735E-04
|
|
80 -0.6599983500E-05
|
|
81 -0.3775420433E-15
|
|
82 0.5912720556E-03
|
|
83 -0.1248440594E-03
|
|
84 0.2144771606E-14
|
|
85 0.1207665945E-04
|
|
86 0.7417512359E-04
|
|
87 -0.8624372361E-04
|
|
88 0.7014899287E-04
|
|
89 0.1504767707E-15
|
|
90 -0.3495893288E-15
|
|
91 -0.1035613830E-03
|
|
92 0.1134736530E-04
|
|
93 -0.9018504951E-05
|
|
94 0.2182302318E-05
|
|
95 -0.6172618051E-15
|
|
96 0.2735875319E-03
|
|
97 0.3278528768E-03
|
|
98 0.1091079660E-03
|
|
99 0.7067313935E-04
|
|
100 -0.1705219208E-15
|
|
101 -0.8925651432E-03
|
|
102 0.1174905975E-02
|
|
103 -0.1426491457E-06
|
|
104 -0.5616679855E-03
|
|
105 -0.2382389259E-15
|
|
106 0.2737696660E-03
|
|
107 0.3280341606E-03
|
|
108 -0.1093231755E-03
|
|
109 0.7044918210E-04
|
|
110 0.7987862647E-15
|
|
111 -0.1033380018E-03
|
|
112 0.1096627844E-04
|
|
113 0.9029678007E-05
|
|
114 0.1790997166E-05
|
|
115 0.3591192652E-15
|
|
116 -0.2142772857E-04
|
|
117 0.1624445020E-03
|
|
118 0.1013560764E-06
|
|
119 0.8531870214E-05
|
|
120 0.1197776841E-14
|
|
Sym= 1
|
|
Ene= -11.3136759444475
|
|
Spin= Alpha
|
|
Occup= 1.99999999999998
|
|
1 0.1001496641E+01
|
|
2 0.9035840783E-02
|
|
3 -0.1246145196E-01
|
|
4 0.1388884752E-06
|
|
5 0.1504587715E-03
|
|
6 0.3107915942E-15
|
|
7 0.4482709453E-05
|
|
8 0.2034719054E-02
|
|
9 0.4822630519E-16
|
|
10 0.1678262470E-03
|
|
11 0.4341374422E-03
|
|
12 -0.6019906114E-03
|
|
13 0.9451520183E-07
|
|
14 -0.2769645988E-15
|
|
15 -0.1248616369E-15
|
|
16 -0.4497913117E-03
|
|
17 -0.7325126570E-03
|
|
18 0.3376400487E-02
|
|
19 -0.8604273187E-04
|
|
20 -0.4755229613E-04
|
|
21 -0.2594457641E-15
|
|
22 0.1931892962E-02
|
|
23 0.2254297014E-03
|
|
24 0.1852091490E-15
|
|
25 -0.2235629407E-03
|
|
26 -0.1098186306E-03
|
|
27 0.3333897624E-03
|
|
28 -0.3137703501E-04
|
|
29 -0.9221051251E-15
|
|
30 -0.2055232750E-16
|
|
31 -0.6559672261E-04
|
|
32 -0.7280073135E-04
|
|
33 -0.6354421997E-03
|
|
34 -0.2324663091E-04
|
|
35 0.6633443603E-05
|
|
36 0.1357965926E-15
|
|
37 -0.5914334116E-03
|
|
38 0.1246067867E-03
|
|
39 0.3506520439E-15
|
|
40 0.1206104218E-04
|
|
41 0.7422480867E-04
|
|
42 -0.8627779098E-04
|
|
43 0.7015985311E-04
|
|
44 0.5960908470E-15
|
|
45 -0.2593716204E-15
|
|
46 0.3734723020E-04
|
|
47 -0.2745916323E-03
|
|
48 0.1448257813E-02
|
|
49 -0.9896749571E-07
|
|
50 -0.4222259614E-04
|
|
51 0.2574482518E-15
|
|
52 -0.4465718334E-05
|
|
53 0.5504755687E-03
|
|
54 0.3014451026E-16
|
|
55 0.3732533880E-04
|
|
56 0.1197755345E-04
|
|
57 -0.4932981424E-04
|
|
58 0.1680645762E-06
|
|
59 -0.1014230337E-16
|
|
60 -0.5739766330E-16
|
|
61 -0.1077881924E-03
|
|
62 -0.7323255051E-04
|
|
63 -0.6352357143E-03
|
|
64 0.2319243884E-04
|
|
65 0.6221969216E-05
|
|
66 -0.8022146284E-16
|
|
67 0.5868625705E-03
|
|
68 0.1170065564E-03
|
|
69 -0.2040598723E-15
|
|
70 0.1193317517E-04
|
|
71 0.7423760813E-04
|
|
72 -0.8617884332E-04
|
|
73 -0.7023663786E-04
|
|
74 0.6020696273E-17
|
|
75 0.3858096411E-15
|
|
76 -0.3849773297E-03
|
|
77 -0.7317305764E-03
|
|
78 0.3376025570E-02
|
|
79 0.8634975432E-04
|
|
80 -0.4789801333E-04
|
|
81 0.3617880783E-16
|
|
82 -0.1927299809E-02
|
|
83 0.2178295423E-03
|
|
84 -0.1771509627E-15
|
|
85 -0.2233527087E-03
|
|
86 -0.1098804120E-03
|
|
87 0.3332249288E-03
|
|
88 0.3137895060E-04
|
|
89 0.4814152572E-15
|
|
90 0.2508531028E-15
|
|
91 0.2739991864E-03
|
|
92 0.3277441989E-03
|
|
93 0.1094401088E-03
|
|
94 -0.7051792644E-04
|
|
95 -0.3705249242E-15
|
|
96 -0.1033480352E-03
|
|
97 0.1083213335E-04
|
|
98 -0.9036726205E-05
|
|
99 -0.1792325103E-05
|
|
100 -0.1115768145E-15
|
|
101 -0.2147262395E-04
|
|
102 0.1623615416E-03
|
|
103 -0.9970091338E-07
|
|
104 -0.8566041640E-05
|
|
105 -0.5805366917E-17
|
|
106 -0.1033727041E-03
|
|
107 0.1098966093E-04
|
|
108 0.8911181861E-05
|
|
109 -0.2119151181E-05
|
|
110 -0.1942326381E-15
|
|
111 0.2736639522E-03
|
|
112 0.3276635948E-03
|
|
113 -0.1091435045E-03
|
|
114 -0.7069685213E-04
|
|
115 -0.3895202856E-15
|
|
116 -0.8927024668E-03
|
|
117 0.1174894139E-02
|
|
118 0.1413341898E-06
|
|
119 0.5617565655E-03
|
|
120 0.1609930707E-15
|
|
Sym= 1
|
|
Ene= -0.867210235732392
|
|
Spin= Alpha
|
|
Occup= 1.98793226027177
|
|
1 -0.1224542008E-01
|
|
2 0.4598758283E+00
|
|
3 -0.1228924947E+00
|
|
4 0.4756585705E+00
|
|
5 -0.2647755399E+00
|
|
6 -0.2375005294E-15
|
|
7 -0.1144593296E+00
|
|
8 0.5493779333E-01
|
|
9 -0.3570311216E-15
|
|
10 0.1555653696E-01
|
|
11 -0.7639168122E-02
|
|
12 -0.7917372571E-02
|
|
13 -0.2244884160E-01
|
|
14 0.3311782157E-15
|
|
15 0.1465248073E-14
|
|
16 -0.1367373187E-02
|
|
17 -0.4798684002E-01
|
|
18 0.4390367297E-03
|
|
19 -0.3492472462E-01
|
|
20 -0.3070014776E-01
|
|
21 -0.9320021410E-16
|
|
22 -0.9741481815E-02
|
|
23 0.6545979043E-02
|
|
24 0.1164571494E-14
|
|
25 0.1573620622E-01
|
|
26 -0.1297710607E-01
|
|
27 -0.2759128484E-02
|
|
28 -0.5174279096E-02
|
|
29 0.1385734421E-15
|
|
30 -0.3333090860E-15
|
|
31 0.1553392124E-02
|
|
32 -0.1171023888E-01
|
|
33 -0.9668393954E-02
|
|
34 -0.3590161269E-02
|
|
35 -0.1771421899E-01
|
|
36 -0.8137261740E-15
|
|
37 -0.4970491768E-03
|
|
38 -0.4280892952E-02
|
|
39 0.7359235202E-15
|
|
40 -0.2246770023E-03
|
|
41 0.2204575977E-03
|
|
42 0.4189491346E-05
|
|
43 -0.2165463717E-02
|
|
44 -0.3420643853E-16
|
|
45 -0.2458970616E-15
|
|
46 0.1559165894E-02
|
|
47 -0.1170457750E-01
|
|
48 -0.9793481671E-02
|
|
49 -0.1354098562E-01
|
|
50 -0.1196295531E-01
|
|
51 0.1252557648E-14
|
|
52 -0.3400162579E-02
|
|
53 -0.2618788755E-02
|
|
54 -0.1931935243E-14
|
|
55 0.1720052907E-02
|
|
56 -0.1732163135E-02
|
|
57 0.1210597713E-04
|
|
58 -0.8549447403E-03
|
|
59 0.7771983699E-16
|
|
60 -0.2535059852E-15
|
|
61 -0.1355115741E-02
|
|
62 -0.4792753798E-01
|
|
63 0.2489210033E-03
|
|
64 -0.9149210982E-02
|
|
65 -0.4561927375E-01
|
|
66 0.1145628433E-14
|
|
67 0.1054917622E-01
|
|
68 -0.5201156757E-02
|
|
69 -0.2188935127E-15
|
|
70 -0.1926423615E-02
|
|
71 0.4679524739E-02
|
|
72 -0.2753075913E-02
|
|
73 -0.1694490992E-01
|
|
74 -0.3403675028E-15
|
|
75 -0.4200842999E-15
|
|
76 -0.1225146115E-01
|
|
77 0.4599050124E+00
|
|
78 -0.1226371146E+00
|
|
79 -0.4671757359E+00
|
|
80 0.2795943419E+00
|
|
81 -0.1584280246E-15
|
|
82 0.1046296319E+00
|
|
83 -0.7175503392E-01
|
|
84 0.3175085080E-15
|
|
85 0.1500206098E-01
|
|
86 -0.7082782393E-02
|
|
87 -0.7919254646E-02
|
|
88 -0.2283601765E-01
|
|
89 -0.1053031642E-14
|
|
90 -0.1441169115E-15
|
|
91 0.3225743452E-01
|
|
92 0.1281081892E-01
|
|
93 -0.1699295777E-02
|
|
94 0.1610655017E-02
|
|
95 -0.2328302440E-15
|
|
96 0.2343584393E-03
|
|
97 -0.4874483423E-02
|
|
98 0.4363498086E-03
|
|
99 -0.1818498633E-03
|
|
100 -0.1010349170E-16
|
|
101 0.2365626957E-03
|
|
102 -0.4901775132E-02
|
|
103 -0.3810252373E-03
|
|
104 0.2930497820E-03
|
|
105 -0.1361857787E-15
|
|
106 0.3224121453E-01
|
|
107 0.1285830524E-01
|
|
108 0.2239785251E-02
|
|
109 -0.6626663217E-03
|
|
110 -0.4721406441E-15
|
|
111 -0.5426920342E-01
|
|
112 -0.1217670974E-01
|
|
113 -0.8942861548E-02
|
|
114 0.4004379719E-02
|
|
115 0.7645997130E-15
|
|
116 -0.5430353324E-01
|
|
117 -0.1227793637E-01
|
|
118 0.7939000306E-02
|
|
119 -0.5742154477E-02
|
|
120 -0.5011476547E-15
|
|
Sym= 1
|
|
Ene= -0.738426202676743
|
|
Spin= Alpha
|
|
Occup= 1.98524784457389
|
|
1 0.4053910552E-04
|
|
2 -0.2585914402E-01
|
|
3 -0.3566142512E-01
|
|
4 -0.2550612440E-01
|
|
5 0.1421734761E-01
|
|
6 0.1085459711E-14
|
|
7 -0.1968778754E-01
|
|
8 0.7033488672E-02
|
|
9 -0.3921927201E-15
|
|
10 0.1099850071E-02
|
|
11 0.8005678491E-03
|
|
12 -0.1900376935E-02
|
|
13 -0.1381471864E-02
|
|
14 0.4237480308E-16
|
|
15 0.1633450716E-14
|
|
16 -0.4529434801E-04
|
|
17 -0.8487953701E-02
|
|
18 -0.1240230355E-01
|
|
19 -0.7456258846E-02
|
|
20 0.4332441511E-02
|
|
21 0.3047052851E-15
|
|
22 0.5356568337E-02
|
|
23 -0.3065629430E-02
|
|
24 0.8750334480E-15
|
|
25 0.2206118558E-03
|
|
26 -0.3523150263E-03
|
|
27 0.1317030559E-03
|
|
28 -0.5723282585E-03
|
|
29 -0.4544665153E-15
|
|
30 -0.2402001587E-15
|
|
31 0.4908735216E-04
|
|
32 -0.2583110409E-01
|
|
33 -0.3577365112E-01
|
|
34 -0.2502742239E-01
|
|
35 0.1499618420E-01
|
|
36 -0.1562722947E-14
|
|
37 -0.1614284987E-01
|
|
38 0.1357577010E-01
|
|
39 0.1229996776E-14
|
|
40 0.1913203147E-02
|
|
41 -0.1579441833E-04
|
|
42 -0.1897410261E-02
|
|
43 -0.8245786557E-03
|
|
44 0.8846770142E-15
|
|
45 -0.1346264074E-14
|
|
46 0.8744050559E-03
|
|
47 0.4854156501E-01
|
|
48 0.3713329689E-01
|
|
49 0.4016024404E-01
|
|
50 0.2745711006E-01
|
|
51 0.1618522562E-14
|
|
52 -0.1816114901E-01
|
|
53 0.1365589353E-01
|
|
54 -0.1777904043E-14
|
|
55 -0.1746172321E-01
|
|
56 0.1543250292E-01
|
|
57 0.2029262197E-02
|
|
58 0.5606026032E-02
|
|
59 -0.2139642690E-16
|
|
60 -0.2194035601E-15
|
|
61 0.1612807527E-01
|
|
62 -0.4187333328E+00
|
|
63 0.7886349192E-01
|
|
64 -0.4712061601E+00
|
|
65 0.2720575702E+00
|
|
66 0.1318206957E-14
|
|
67 0.1308759816E+00
|
|
68 -0.7543777148E-01
|
|
69 -0.1304981507E-14
|
|
70 -0.1058288482E-01
|
|
71 0.6718712913E-02
|
|
72 0.3864171478E-02
|
|
73 0.1729878410E-01
|
|
74 -0.3100680243E-15
|
|
75 -0.1995406656E-15
|
|
76 0.8785657543E-03
|
|
77 0.4855876850E-01
|
|
78 0.3685680844E-01
|
|
79 -0.3678426411E-02
|
|
80 -0.4850823970E-01
|
|
81 0.3659127169E-15
|
|
82 -0.2074958007E-01
|
|
83 0.8992317718E-02
|
|
84 -0.8845988069E-15
|
|
85 0.3004295032E-02
|
|
86 -0.5033809118E-02
|
|
87 0.2029513440E-02
|
|
88 0.1926590996E-01
|
|
89 -0.1572994986E-15
|
|
90 0.3669810372E-16
|
|
91 -0.1585637894E-02
|
|
92 -0.2323867038E-02
|
|
93 -0.2936740991E-03
|
|
94 0.1640889526E-03
|
|
95 -0.7209235398E-15
|
|
96 0.1496799315E-01
|
|
97 0.2241660748E-02
|
|
98 -0.1882768951E-03
|
|
99 0.2928332649E-03
|
|
100 0.5194393210E-15
|
|
101 0.3086302890E-01
|
|
102 0.9747142867E-02
|
|
103 0.2856611157E-02
|
|
104 -0.1168058161E-02
|
|
105 0.3316746747E-15
|
|
106 -0.7400945077E+00
|
|
107 0.2178637504E+00
|
|
108 0.2804649585E-01
|
|
109 -0.1619107088E-01
|
|
110 -0.1187926288E-14
|
|
111 0.3082189980E-01
|
|
112 0.9631884227E-02
|
|
113 0.2458374607E-02
|
|
114 -0.1883541220E-02
|
|
115 0.2610385125E-15
|
|
116 0.1496499503E-01
|
|
117 0.2318376602E-02
|
|
118 -0.3464815082E-03
|
|
119 -0.2493107782E-05
|
|
120 -0.8794094073E-15
|
|
Sym= 1
|
|
Ene= -0.738681165463114
|
|
Spin= Alpha
|
|
Occup= 1.98524332697895
|
|
1 -0.5761321138E-04
|
|
2 0.2579909874E-01
|
|
3 0.3593830427E-01
|
|
4 -0.2550751936E-01
|
|
5 -0.1420487588E-01
|
|
6 0.2840386485E-15
|
|
7 -0.1979883057E-01
|
|
8 -0.7224383127E-02
|
|
9 -0.4518137527E-15
|
|
10 -0.1089846229E-02
|
|
11 -0.8093271370E-03
|
|
12 0.1899134808E-02
|
|
13 -0.1381591999E-02
|
|
14 0.3055777359E-16
|
|
15 0.1242381041E-15
|
|
16 -0.8644100618E-03
|
|
17 -0.4850113353E-01
|
|
18 -0.3732168986E-01
|
|
19 -0.3724706901E-02
|
|
20 0.4852742712E-01
|
|
21 0.1228621939E-15
|
|
22 -0.2090570705E-01
|
|
23 -0.8871654790E-02
|
|
24 -0.5281646619E-16
|
|
25 -0.3003097239E-02
|
|
26 0.5032054014E-02
|
|
27 -0.2028954936E-02
|
|
28 0.1926576125E-01
|
|
29 0.4206814345E-15
|
|
30 -0.1678957720E-15
|
|
31 -0.1613864057E-01
|
|
32 0.4186917553E+00
|
|
33 -0.7861860581E-01
|
|
34 -0.4712123012E+00
|
|
35 -0.2720220253E+00
|
|
36 -0.6471222947E-15
|
|
37 0.1308696010E+00
|
|
38 0.7565902894E-01
|
|
39 -0.2717996246E-15
|
|
40 0.1058680305E-01
|
|
41 -0.6720777767E-02
|
|
42 -0.3866023957E-02
|
|
43 0.1729950008E-01
|
|
44 0.3504027184E-15
|
|
45 0.1531799066E-15
|
|
46 -0.8661402503E-03
|
|
47 -0.4850339846E-01
|
|
48 -0.3713827621E-01
|
|
49 0.4017310974E-01
|
|
50 -0.2740597488E-01
|
|
51 -0.8304918999E-15
|
|
52 -0.1816904350E-01
|
|
53 -0.1369185000E-01
|
|
54 0.1295200920E-14
|
|
55 0.1746669195E-01
|
|
56 -0.1544177527E-01
|
|
57 -0.2024957451E-02
|
|
58 0.5607725226E-02
|
|
59 0.3748753685E-15
|
|
60 0.7987739355E-15
|
|
61 -0.5164203231E-04
|
|
62 0.2581550873E-01
|
|
63 0.3592412977E-01
|
|
64 -0.2503377802E-01
|
|
65 -0.1499747654E-01
|
|
66 0.4272509063E-16
|
|
67 -0.1612836326E-01
|
|
68 -0.1344731325E-01
|
|
69 -0.1567054643E-14
|
|
70 -0.1904469875E-02
|
|
71 0.6165022177E-05
|
|
72 0.1898306999E-02
|
|
73 -0.8321342058E-03
|
|
74 0.5152048885E-15
|
|
75 -0.3621066611E-15
|
|
76 0.5454179857E-04
|
|
77 0.8517019859E-02
|
|
78 0.1218579047E-01
|
|
79 -0.7469587550E-02
|
|
80 -0.4308167608E-02
|
|
81 0.4203914660E-16
|
|
82 0.5427454695E-02
|
|
83 0.3171070117E-02
|
|
84 0.5897559234E-15
|
|
85 -0.2207986125E-03
|
|
86 0.3538003663E-03
|
|
87 -0.1330013197E-03
|
|
88 -0.5720761716E-03
|
|
89 -0.9468994453E-16
|
|
90 0.2863176108E-15
|
|
91 -0.3086945704E-01
|
|
92 -0.9708639447E-02
|
|
93 0.2447977713E-02
|
|
94 0.1882688934E-02
|
|
95 -0.3702632826E-15
|
|
96 0.7401097010E+00
|
|
97 -0.2178482904E+00
|
|
98 0.2804174791E-01
|
|
99 0.1619121450E-01
|
|
100 0.1973526718E-15
|
|
101 -0.3083257601E-01
|
|
102 -0.9708432638E-02
|
|
103 0.2862060817E-02
|
|
104 0.1184209072E-02
|
|
105 0.7251103112E-15
|
|
106 -0.1495836050E-01
|
|
107 -0.2253923463E-02
|
|
108 -0.1720093483E-03
|
|
109 -0.3009386139E-03
|
|
110 0.5874328953E-15
|
|
111 0.1567819680E-02
|
|
112 0.2313093745E-02
|
|
113 -0.2878181359E-03
|
|
114 -0.1738244589E-03
|
|
115 -0.2705979139E-15
|
|
116 -0.1494925096E-01
|
|
117 -0.2267949132E-02
|
|
118 -0.3476358844E-03
|
|
119 -0.1147288922E-04
|
|
120 0.1374907384E-15
|
|
Sym= 1
|
|
Ene= -0.868195651030382
|
|
Spin= Alpha
|
|
Occup= 1.98074009930738
|
|
1 -0.1558608886E-02
|
|
2 0.1169303729E-01
|
|
3 0.9734332468E-02
|
|
4 0.1353885505E-01
|
|
5 -0.1198273922E-01
|
|
6 -0.4688538688E-15
|
|
7 0.3447631716E-02
|
|
8 -0.2538479941E-02
|
|
9 -0.1271768731E-14
|
|
10 -0.1730568475E-02
|
|
11 0.1737208474E-02
|
|
12 -0.6637871807E-05
|
|
13 -0.8575154111E-03
|
|
14 -0.2102945364E-15
|
|
15 -0.4397582759E-16
|
|
16 -0.1557059219E-02
|
|
17 0.1171169821E-01
|
|
18 0.9808924163E-02
|
|
19 0.3579796608E-02
|
|
20 -0.1772653203E-01
|
|
21 0.3336227111E-15
|
|
22 0.5745097770E-03
|
|
23 -0.4316920977E-02
|
|
24 0.2978843737E-15
|
|
25 0.2222329249E-03
|
|
26 -0.2100437424E-03
|
|
27 -0.1221706004E-04
|
|
28 -0.2159099206E-02
|
|
29 0.1027136494E-14
|
|
30 -0.2916118748E-15
|
|
31 0.1355672809E-02
|
|
32 0.4792999791E-01
|
|
33 -0.2710032632E-03
|
|
34 0.3492517764E-01
|
|
35 -0.3072619484E-01
|
|
36 0.1329613375E-14
|
|
37 0.9811573880E-02
|
|
38 0.6467620605E-02
|
|
39 -0.2845961800E-14
|
|
40 -0.1573018180E-01
|
|
41 0.1297546912E-01
|
|
42 0.2754682915E-02
|
|
43 -0.5174566582E-02
|
|
44 -0.4960149679E-16
|
|
45 -0.2715394370E-15
|
|
46 0.1226018312E-01
|
|
47 -0.4598592554E+00
|
|
48 0.1225330750E+00
|
|
49 -0.4756907963E+00
|
|
50 -0.2647512250E+00
|
|
51 -0.7852874272E-15
|
|
52 0.1144476041E+00
|
|
53 0.5466243069E-01
|
|
54 0.8940614330E-15
|
|
55 -0.1556539963E-01
|
|
56 0.7648655919E-02
|
|
57 0.7916746349E-02
|
|
58 -0.2245293295E-01
|
|
59 -0.6128827936E-15
|
|
60 0.8182272148E-15
|
|
61 0.1223670261E-01
|
|
62 -0.4599232624E+00
|
|
63 0.1229870533E+00
|
|
64 0.4671858728E+00
|
|
65 0.2795597145E+00
|
|
66 0.4202371813E-15
|
|
67 -0.1048870658E+00
|
|
68 -0.7164082508E-01
|
|
69 -0.1294964079E-14
|
|
70 -0.1500106441E-01
|
|
71 0.7081147334E-02
|
|
72 0.7919948669E-02
|
|
73 -0.2283116080E-01
|
|
74 -0.1002904771E-14
|
|
75 0.1096437128E-15
|
|
76 0.1363924597E-02
|
|
77 0.4796847560E-01
|
|
78 -0.4566724258E-03
|
|
79 0.9127112777E-02
|
|
80 -0.4560726254E-01
|
|
81 0.5813537677E-15
|
|
82 -0.1054743966E-01
|
|
83 -0.5136258141E-02
|
|
84 0.8618956615E-16
|
|
85 0.1919751411E-02
|
|
86 -0.4680306420E-02
|
|
87 0.2760584397E-02
|
|
88 -0.1695004569E-01
|
|
89 -0.4383735702E-15
|
|
90 -0.1381629701E-14
|
|
91 -0.2339302774E-03
|
|
92 0.4926271513E-02
|
|
93 -0.4384630445E-03
|
|
94 -0.1836999054E-03
|
|
95 0.9946608192E-15
|
|
96 -0.3222429162E-01
|
|
97 -0.1287566300E-01
|
|
98 0.1693219429E-02
|
|
99 0.1607147937E-02
|
|
100 0.8053677710E-16
|
|
101 0.5426254223E-01
|
|
102 0.1214987500E-01
|
|
103 -0.7937970840E-02
|
|
104 -0.5746676642E-02
|
|
105 -0.2674531520E-16
|
|
106 0.5428898117E-01
|
|
107 0.1230793792E-01
|
|
108 0.8946477318E-02
|
|
109 0.4002155466E-02
|
|
110 0.1478656708E-14
|
|
111 -0.3225773653E-01
|
|
112 -0.1280427763E-01
|
|
113 -0.2247360583E-02
|
|
114 -0.6701289769E-03
|
|
115 0.6396026441E-15
|
|
116 -0.2496708127E-03
|
|
117 0.4854143097E-02
|
|
118 0.3773478078E-03
|
|
119 0.2916860223E-03
|
|
120 0.6999996528E-15
|
|
Sym= 1
|
|
Ene= -0.871331974288044
|
|
Spin= Alpha
|
|
Occup= 1.98073462451372
|
|
1 0.1362774929E-02
|
|
2 0.4794294742E-01
|
|
3 -0.4954429234E-03
|
|
4 -0.4408029060E-01
|
|
5 -0.1489253650E-01
|
|
6 0.2712374123E-15
|
|
7 0.7552200017E-03
|
|
8 -0.1158159707E-01
|
|
9 0.8894407586E-15
|
|
10 0.9672794681E-02
|
|
11 -0.1242829841E-01
|
|
12 0.2755516348E-02
|
|
13 -0.1176818566E-01
|
|
14 0.1012562435E-15
|
|
15 0.8684863975E-15
|
|
16 0.1224566187E-01
|
|
17 -0.4599204782E+00
|
|
18 0.1227735612E+00
|
|
19 0.8565126029E-02
|
|
20 0.5443879658E+00
|
|
21 0.1201544859E-14
|
|
22 -0.9735900025E-02
|
|
23 -0.1264958322E+00
|
|
24 -0.1655271721E-14
|
|
25 0.1868794459E-01
|
|
26 -0.2660561541E-01
|
|
27 0.7917670752E-02
|
|
28 -0.3746426951E-03
|
|
29 -0.7643589114E-15
|
|
30 0.3148011944E-15
|
|
31 0.1225263985E-01
|
|
32 -0.4598398074E+00
|
|
33 0.1227376654E+00
|
|
34 0.8529873646E-02
|
|
35 -0.5443559635E+00
|
|
36 -0.1814891766E-14
|
|
37 -0.9732355984E-02
|
|
38 0.1266552371E+00
|
|
39 0.2962878744E-14
|
|
40 0.1868158343E-01
|
|
41 -0.2659819818E-01
|
|
42 0.7916615570E-02
|
|
43 0.3711933324E-03
|
|
44 0.1197297155E-14
|
|
45 -0.6465462822E-15
|
|
46 0.1354598824E-02
|
|
47 0.4791818482E-01
|
|
48 -0.2811491782E-03
|
|
49 -0.4406049765E-01
|
|
50 0.1489236877E-01
|
|
51 0.1740626405E-14
|
|
52 0.7213921977E-03
|
|
53 0.1175150634E-01
|
|
54 -0.2945874955E-14
|
|
55 0.9671846504E-02
|
|
56 -0.1243520601E-01
|
|
57 0.2763370626E-02
|
|
58 0.1176872888E-01
|
|
59 0.3352984485E-15
|
|
60 -0.6950840947E-15
|
|
61 -0.1546239865E-02
|
|
62 0.1175133703E-01
|
|
63 0.9561907089E-02
|
|
64 -0.1713646922E-01
|
|
65 -0.5761817931E-02
|
|
66 0.1442812891E-14
|
|
67 -0.3918474620E-02
|
|
68 -0.1805801973E-02
|
|
69 0.1394671060E-15
|
|
70 0.1517990182E-02
|
|
71 -0.1509397640E-02
|
|
72 -0.8589624334E-05
|
|
73 -0.1298794980E-02
|
|
74 0.3752568599E-15
|
|
75 0.2461440999E-15
|
|
76 -0.1564735171E-02
|
|
77 0.1169504794E-01
|
|
78 0.1003513117E-01
|
|
79 -0.1713912284E-01
|
|
80 0.5761100608E-02
|
|
81 0.1104524220E-15
|
|
82 -0.4098106827E-02
|
|
83 0.1561805675E-02
|
|
84 -0.3116233258E-15
|
|
85 0.1521432375E-02
|
|
86 -0.1505710114E-02
|
|
87 -0.1571878208E-04
|
|
88 0.1293298304E-02
|
|
89 -0.4069851651E-15
|
|
90 -0.3549864285E-15
|
|
91 0.5427402907E-01
|
|
92 0.1218465986E-01
|
|
93 -0.1005252354E-02
|
|
94 0.9749118345E-02
|
|
95 -0.1134240667E-14
|
|
96 0.5427987475E-01
|
|
97 0.1229012195E-01
|
|
98 -0.1004490144E-02
|
|
99 -0.9746872874E-02
|
|
100 0.1141833158E-15
|
|
101 -0.3225144352E-01
|
|
102 -0.1282094471E-01
|
|
103 0.5445220806E-03
|
|
104 0.2269831656E-02
|
|
105 0.6491922163E-15
|
|
106 -0.2555947840E-03
|
|
107 0.4869350257E-02
|
|
108 0.6269174399E-04
|
|
109 -0.4704915771E-03
|
|
110 -0.1143711986E-14
|
|
111 -0.2445142808E-03
|
|
112 0.4956889948E-02
|
|
113 0.6680865596E-04
|
|
114 0.4782121319E-03
|
|
115 0.7930381776E-15
|
|
116 -0.3224841993E-01
|
|
117 -0.1290782195E-01
|
|
118 0.5459924193E-03
|
|
119 -0.2267067223E-02
|
|
120 -0.1268394976E-14
|
|
Sym= 1
|
|
Ene= -0.738717713176128
|
|
Spin= Alpha
|
|
Occup= 1.97844317184123
|
|
1 0.1613688115E-01
|
|
2 -0.4186909942E+00
|
|
3 0.7874787790E-01
|
|
4 -0.2025565473E-04
|
|
5 -0.5440425114E+00
|
|
6 0.1529722853E-14
|
|
7 -0.1327024101E-03
|
|
8 0.1509924789E+00
|
|
9 0.4112415616E-15
|
|
10 0.1536682823E-01
|
|
11 -0.1923503556E-01
|
|
12 0.3868096584E-02
|
|
13 0.1944515612E-05
|
|
14 -0.2306921199E-15
|
|
15 -0.5171081555E-15
|
|
16 0.8722029951E-03
|
|
17 0.4853149024E-01
|
|
18 0.3696337399E-01
|
|
19 0.4385647879E-01
|
|
20 0.2106622109E-01
|
|
21 0.6333488391E-15
|
|
22 0.2619980153E-02
|
|
23 -0.2253217355E-01
|
|
24 -0.1743693227E-14
|
|
25 0.1141668047E-01
|
|
26 -0.1344706303E-01
|
|
27 0.2030380564E-02
|
|
28 -0.1364948219E-01
|
|
29 -0.1793185796E-14
|
|
30 0.2144518273E-15
|
|
31 0.4860661067E-04
|
|
32 -0.2582488531E-01
|
|
33 -0.3584194756E-01
|
|
34 0.4641204068E-03
|
|
35 -0.2918325322E-01
|
|
36 0.3196473543E-15
|
|
37 0.3608905111E-02
|
|
38 -0.2065389360E-01
|
|
39 0.7880980170E-15
|
|
40 -0.1617354968E-03
|
|
41 0.2058976862E-02
|
|
42 -0.1897242798E-02
|
|
43 0.5483648092E-03
|
|
44 0.8185167871E-15
|
|
45 -0.9981636633E-16
|
|
46 -0.5196347184E-04
|
|
47 -0.8500189408E-02
|
|
48 -0.1215938416E-01
|
|
49 -0.2719896531E-05
|
|
50 -0.8643308361E-02
|
|
51 0.5321404055E-15
|
|
52 0.8261964979E-05
|
|
53 0.6342003339E-02
|
|
54 -0.9234137768E-15
|
|
55 -0.6353996921E-03
|
|
56 0.5093262878E-03
|
|
57 0.1259642137E-03
|
|
58 0.1830542338E-05
|
|
59 -0.3238412351E-15
|
|
60 0.5472639624E-16
|
|
61 0.5530934838E-04
|
|
62 -0.2580643095E-01
|
|
63 -0.3592707068E-01
|
|
64 -0.4691533038E-03
|
|
65 -0.2917989355E-01
|
|
66 0.8786104829E-15
|
|
67 -0.3562241832E-02
|
|
68 -0.2073931994E-01
|
|
69 0.6374385533E-16
|
|
70 -0.1570119862E-03
|
|
71 0.2050046518E-02
|
|
72 -0.1893037568E-02
|
|
73 -0.5596625495E-03
|
|
74 -0.3202222076E-15
|
|
75 0.1226624700E-14
|
|
76 0.8707677132E-03
|
|
77 0.4852006844E-01
|
|
78 0.3720708713E-01
|
|
79 -0.4388689829E-01
|
|
80 0.2104247664E-01
|
|
81 -0.8866918479E-15
|
|
82 -0.2754442690E-02
|
|
83 -0.2250909846E-01
|
|
84 -0.1191319179E-15
|
|
85 0.1141617658E-01
|
|
86 -0.1344271150E-01
|
|
87 0.2026533656E-02
|
|
88 0.1365123468E-01
|
|
89 0.1557816820E-15
|
|
90 0.4071523723E-16
|
|
91 0.3085321553E-01
|
|
92 0.9623238291E-02
|
|
93 0.4050284106E-03
|
|
94 0.3067528507E-02
|
|
95 -0.4265150380E-15
|
|
96 0.1496025840E-01
|
|
97 0.2253906723E-02
|
|
98 0.1667244916E-03
|
|
99 -0.3024222135E-03
|
|
100 -0.8860258677E-15
|
|
101 -0.1597747909E-02
|
|
102 -0.2252952378E-02
|
|
103 0.6884516083E-05
|
|
104 -0.3358733859E-03
|
|
105 0.4430792250E-15
|
|
106 0.1494685314E-01
|
|
107 0.2229486902E-02
|
|
108 -0.1552768664E-03
|
|
109 -0.3104990775E-03
|
|
110 -0.7462036718E-15
|
|
111 0.3087884143E-01
|
|
112 0.9708160727E-02
|
|
113 -0.4077947260E-03
|
|
114 0.3056227221E-02
|
|
115 -0.4066130654E-15
|
|
116 -0.7401229470E+00
|
|
117 0.2179245107E+00
|
|
118 0.1298387633E-06
|
|
119 0.3238038028E-01
|
|
120 -0.8863122473E-15
|
|
Sym= 1
|
|
Ene= -0.868328370332702
|
|
Spin= Alpha
|
|
Occup= 1.97752885669995
|
|
1 0.1559155324E-02
|
|
2 -0.1170544231E-01
|
|
3 -0.9792770367E-02
|
|
4 0.1354417739E-01
|
|
5 0.1196945063E-01
|
|
6 0.1190099405E-15
|
|
7 0.3399599847E-02
|
|
8 0.2617113516E-02
|
|
9 0.8067472322E-15
|
|
10 0.1719838147E-02
|
|
11 -0.1732003838E-02
|
|
12 0.1216144198E-04
|
|
13 -0.8550164471E-03
|
|
14 -0.6888031596E-16
|
|
15 -0.9455646630E-15
|
|
16 -0.1355021842E-02
|
|
17 -0.4793132687E-01
|
|
18 0.2499196715E-03
|
|
19 0.9145987287E-02
|
|
20 0.4561612092E-01
|
|
21 0.1293435098E-15
|
|
22 -0.1054849482E-01
|
|
23 0.5202059258E-02
|
|
24 -0.8283671942E-15
|
|
25 -0.1926681392E-02
|
|
26 0.4679722939E-02
|
|
27 -0.2753016337E-02
|
|
28 -0.1694495321E-01
|
|
29 -0.5356706970E-15
|
|
30 0.4998734016E-15
|
|
31 -0.1225147320E-01
|
|
32 0.4599062512E+00
|
|
33 -0.1226367901E+00
|
|
34 0.4671755774E+00
|
|
35 -0.2795933562E+00
|
|
36 0.3685631676E-15
|
|
37 -0.1046294152E+00
|
|
38 0.7175499180E-01
|
|
39 0.9790398820E-15
|
|
40 0.1500200534E-01
|
|
41 -0.7082763198E-02
|
|
42 -0.7919218201E-02
|
|
43 -0.2283616892E-01
|
|
44 0.5914420459E-15
|
|
45 0.9641110641E-15
|
|
46 -0.1224547720E-01
|
|
47 0.4598767743E+00
|
|
48 -0.1228925746E+00
|
|
49 -0.4756591139E+00
|
|
50 0.2647734389E+00
|
|
51 0.1635089797E-14
|
|
52 0.1144596044E+00
|
|
53 -0.5493727222E-01
|
|
54 -0.1574451946E-14
|
|
55 0.1555656793E-01
|
|
56 -0.7639192118E-02
|
|
57 -0.7917379547E-02
|
|
58 -0.2244894846E-01
|
|
59 0.3964740878E-15
|
|
60 -0.8637399118E-15
|
|
61 -0.1367422270E-02
|
|
62 -0.4798649675E-01
|
|
63 0.4392209410E-03
|
|
64 0.3492782746E-01
|
|
65 0.3069786192E-01
|
|
66 0.3916168662E-15
|
|
67 0.9740787431E-02
|
|
68 -0.6545163320E-02
|
|
69 0.9854386116E-15
|
|
70 0.1573625164E-01
|
|
71 -0.1297716921E-01
|
|
72 -0.2759110768E-02
|
|
73 -0.5174278110E-02
|
|
74 0.6098557734E-15
|
|
75 0.3153417770E-15
|
|
76 0.1553396825E-02
|
|
77 -0.1171104487E-01
|
|
78 -0.9668513419E-02
|
|
79 0.3592371802E-02
|
|
80 0.1771636612E-01
|
|
81 0.7900167335E-15
|
|
82 0.4966040922E-03
|
|
83 0.4280381310E-02
|
|
84 -0.2440299923E-14
|
|
85 -0.2248343769E-03
|
|
86 0.2205901102E-03
|
|
87 0.4214353274E-05
|
|
88 -0.2165645013E-02
|
|
89 -0.3067051052E-15
|
|
90 0.1789744986E-15
|
|
91 0.3224032246E-01
|
|
92 0.1285857574E-01
|
|
93 -0.2239887295E-02
|
|
94 0.6626214697E-03
|
|
95 -0.1171606808E-14
|
|
96 -0.5426953947E-01
|
|
97 -0.1217693195E-01
|
|
98 0.8942886709E-02
|
|
99 -0.4004345878E-02
|
|
100 -0.1212946873E-15
|
|
101 -0.5430117758E-01
|
|
102 -0.1227869268E-01
|
|
103 -0.7939025937E-02
|
|
104 0.5742269868E-02
|
|
105 0.4769419674E-16
|
|
106 0.3226108954E-01
|
|
107 0.1280967975E-01
|
|
108 0.1699160237E-02
|
|
109 -0.1610585248E-02
|
|
110 -0.6495685801E-15
|
|
111 0.2361452519E-03
|
|
112 -0.4875347838E-02
|
|
113 -0.4364452868E-03
|
|
114 0.1817934578E-03
|
|
115 0.6371428314E-15
|
|
116 0.2425097307E-03
|
|
117 -0.4903368055E-02
|
|
118 0.3810642376E-03
|
|
119 -0.2932512803E-03
|
|
120 -0.4764186021E-15
|
|
Sym= 1
|
|
Ene= -0.738795513673352
|
|
Spin= Alpha
|
|
Occup= 1.97522316072399
|
|
1 0.8744390957E-03
|
|
2 0.4853856936E-01
|
|
3 0.3713403566E-01
|
|
4 -0.4016258520E-01
|
|
5 -0.2745493869E-01
|
|
6 0.4474535191E-16
|
|
7 0.1816162152E-01
|
|
8 -0.1365616718E-01
|
|
9 -0.5705599134E-15
|
|
10 -0.1746197722E-01
|
|
11 0.1543275377E-01
|
|
12 0.2029265354E-02
|
|
13 0.5606077622E-02
|
|
14 -0.8319509602E-15
|
|
15 -0.6714572733E-15
|
|
16 0.1612803324E-01
|
|
17 -0.4187308965E+00
|
|
18 0.7886269170E-01
|
|
19 0.4712057392E+00
|
|
20 -0.2720608022E+00
|
|
21 -0.2651924785E-16
|
|
22 -0.1308758684E+00
|
|
23 0.7543848752E-01
|
|
24 -0.3840161219E-15
|
|
25 -0.1058311152E-01
|
|
26 0.6718967127E-02
|
|
27 0.3864143966E-02
|
|
28 0.1729887792E-01
|
|
29 0.3453255152E-15
|
|
30 0.3589450778E-16
|
|
31 0.8784857330E-03
|
|
32 0.4856169232E-01
|
|
33 0.3685605708E-01
|
|
34 0.3676743787E-02
|
|
35 0.4851140198E-01
|
|
36 0.3983245506E-15
|
|
37 0.2074998163E-01
|
|
38 -0.8992945464E-02
|
|
39 -0.1289866395E-14
|
|
40 0.3004168872E-02
|
|
41 -0.5033642014E-02
|
|
42 0.2029472497E-02
|
|
43 0.1926594636E-01
|
|
44 -0.1520670592E-15
|
|
45 -0.5592254879E-15
|
|
46 0.4051464680E-04
|
|
47 -0.2586029426E-01
|
|
48 -0.3566130412E-01
|
|
49 0.2550658182E-01
|
|
50 -0.1421818752E-01
|
|
51 -0.6232221154E-15
|
|
52 0.1968765679E-01
|
|
53 -0.7033537245E-02
|
|
54 0.1097567696E-14
|
|
55 0.1099698576E-02
|
|
56 0.8007580618E-03
|
|
57 -0.1900415653E-02
|
|
58 -0.1381388205E-02
|
|
59 -0.2893384820E-15
|
|
60 0.8641374750E-15
|
|
61 -0.4539968398E-04
|
|
62 -0.8483164063E-02
|
|
63 -0.1240347835E-01
|
|
64 0.7456564758E-02
|
|
65 -0.4326894945E-02
|
|
66 -0.3045776048E-15
|
|
67 -0.5356766425E-02
|
|
68 0.3064426243E-02
|
|
69 -0.4984479213E-15
|
|
70 0.2204018847E-03
|
|
71 -0.3520491638E-03
|
|
72 0.1316471643E-03
|
|
73 -0.5722225753E-03
|
|
74 -0.4050116662E-15
|
|
75 0.6511598353E-15
|
|
76 0.4903478818E-04
|
|
77 -0.2582891549E-01
|
|
78 -0.3577427996E-01
|
|
79 0.2503006806E-01
|
|
80 -0.1500295288E-01
|
|
81 0.5330034957E-15
|
|
82 0.1614223053E-01
|
|
83 -0.1357418600E-01
|
|
84 -0.3065950522E-15
|
|
85 0.1912916355E-02
|
|
86 -0.1547104614E-04
|
|
87 -0.1897446841E-02
|
|
88 -0.8244894847E-03
|
|
89 0.5283427316E-15
|
|
90 -0.2916554845E-15
|
|
91 -0.7400950598E+00
|
|
92 0.2178635265E+00
|
|
93 -0.2804647904E-01
|
|
94 0.1619099854E-01
|
|
95 0.4018737364E-15
|
|
96 0.3082302966E-01
|
|
97 0.9631362915E-02
|
|
98 -0.2458324866E-02
|
|
99 0.1883641958E-02
|
|
100 -0.7669952044E-15
|
|
101 0.1496588569E-01
|
|
102 0.2318488464E-02
|
|
103 0.3464987418E-03
|
|
104 0.2468307165E-05
|
|
105 -0.1468834687E-15
|
|
106 -0.1586292319E-02
|
|
107 -0.2324142201E-02
|
|
108 0.2936464298E-03
|
|
109 -0.1639812200E-03
|
|
110 0.1301320670E-14
|
|
111 0.1496781026E-01
|
|
112 0.2241523903E-02
|
|
113 0.1883058163E-03
|
|
114 -0.2929587334E-03
|
|
115 -0.5536314241E-15
|
|
116 0.3086442224E-01
|
|
117 0.9747233714E-02
|
|
118 -0.2856645467E-02
|
|
119 0.1168099779E-02
|
|
120 0.5436749819E-15
|
|
Sym= 1
|
|
Ene= -0.739067733602203
|
|
Spin= Alpha
|
|
Occup= 1.97521414616186
|
|
1 -0.5183199488E-04
|
|
2 -0.8504534000E-02
|
|
3 -0.1215828927E-01
|
|
4 0.8055640584E-06
|
|
5 0.8646735830E-02
|
|
6 -0.4752694375E-15
|
|
7 -0.7639887541E-05
|
|
8 -0.6342748937E-02
|
|
9 0.4165497937E-15
|
|
10 -0.6355272274E-03
|
|
11 0.5093661735E-03
|
|
12 0.1260518633E-03
|
|
13 0.2108260709E-05
|
|
14 0.1547824594E-15
|
|
15 0.1442699193E-15
|
|
16 0.5529872305E-04
|
|
17 -0.2580550421E-01
|
|
18 -0.3592723533E-01
|
|
19 0.4685471628E-03
|
|
20 0.2917689053E-01
|
|
21 -0.5692905754E-15
|
|
22 0.3562581301E-02
|
|
23 0.2074021803E-01
|
|
24 0.6170859923E-15
|
|
25 -0.1572767650E-03
|
|
26 0.2050311900E-02
|
|
27 -0.1893038170E-02
|
|
28 -0.5597270112E-03
|
|
29 -0.2326590258E-15
|
|
30 0.3494707657E-15
|
|
31 0.8706542794E-03
|
|
32 0.4852346096E-01
|
|
33 0.3720643352E-01
|
|
34 0.4388879266E-01
|
|
35 -0.2104009344E-01
|
|
36 0.9112973200E-15
|
|
37 0.2754033967E-02
|
|
38 0.2250865889E-01
|
|
39 -0.1151744850E-14
|
|
40 0.1141625728E-01
|
|
41 -0.1344272523E-01
|
|
42 0.2026466693E-02
|
|
43 0.1365117110E-01
|
|
44 0.7314566596E-15
|
|
45 0.1960374622E-15
|
|
46 0.1613674540E-01
|
|
47 -0.4186860290E+00
|
|
48 0.7874674762E-01
|
|
49 0.2255581320E-04
|
|
50 0.5440454683E+00
|
|
51 -0.6793980704E-15
|
|
52 0.1323603658E-03
|
|
53 -0.1509929967E+00
|
|
54 0.1642842411E-14
|
|
55 0.1536700284E-01
|
|
56 -0.1923513845E-01
|
|
57 0.3868024869E-02
|
|
58 0.1867085948E-05
|
|
59 -0.3578652222E-15
|
|
60 -0.6979949181E-15
|
|
61 0.8722103193E-03
|
|
62 0.4853152258E-01
|
|
63 0.3696338733E-01
|
|
64 -0.4385906760E-01
|
|
65 -0.2107222937E-01
|
|
66 0.2196633121E-15
|
|
67 -0.2619296050E-02
|
|
68 0.2253383600E-01
|
|
69 -0.1978942178E-14
|
|
70 0.1141700544E-01
|
|
71 -0.1344740431E-01
|
|
72 0.2030396878E-02
|
|
73 -0.1364921366E-01
|
|
74 -0.3698155655E-15
|
|
75 -0.3506816775E-15
|
|
76 0.4879289079E-04
|
|
77 -0.2583224879E-01
|
|
78 -0.3584025763E-01
|
|
79 -0.4601874504E-03
|
|
80 0.2918609646E-01
|
|
81 -0.6609596806E-15
|
|
82 -0.3609646712E-02
|
|
83 0.2065341080E-01
|
|
84 0.1739826982E-14
|
|
85 -0.1617714737E-03
|
|
86 0.2058907582E-02
|
|
87 -0.1897137542E-02
|
|
88 0.5486168007E-03
|
|
89 0.2013351444E-16
|
|
90 -0.7461458565E-16
|
|
91 0.1494612293E-01
|
|
92 0.2229546286E-02
|
|
93 0.1552459549E-03
|
|
94 0.3104419974E-03
|
|
95 0.4048744418E-16
|
|
96 0.3087783104E-01
|
|
97 0.9708404226E-02
|
|
98 0.4077919234E-03
|
|
99 -0.3056220310E-02
|
|
100 0.6393098717E-15
|
|
101 -0.7401236872E+00
|
|
102 0.2179244193E+00
|
|
103 -0.1111656625E-06
|
|
104 -0.3238032009E-01
|
|
105 0.5655609517E-16
|
|
106 0.3085377993E-01
|
|
107 0.9622977941E-02
|
|
108 -0.4051199808E-03
|
|
109 -0.3067618366E-02
|
|
110 -0.2013771310E-15
|
|
111 0.1496176587E-01
|
|
112 0.2253928835E-02
|
|
113 -0.1666604100E-03
|
|
114 0.3024539808E-03
|
|
115 -0.2463598099E-15
|
|
116 -0.1596503047E-02
|
|
117 -0.2253147617E-02
|
|
118 -0.6936523546E-05
|
|
119 0.3358887218E-03
|
|
120 0.4048081206E-15
|
|
Sym= 1
|
|
Ene= -0.868208977571744
|
|
Spin= Alpha
|
|
Occup= 1.97161269884597
|
|
1 0.1226005902E-01
|
|
2 -0.4598553281E+00
|
|
3 0.1225327617E+00
|
|
4 0.4756910861E+00
|
|
5 0.2647545158E+00
|
|
6 -0.6804063400E-15
|
|
7 -0.1144479966E+00
|
|
8 -0.5466352832E-01
|
|
9 0.6993660590E-16
|
|
10 -0.1556554834E-01
|
|
11 0.7648818877E-02
|
|
12 0.7916732101E-02
|
|
13 -0.2245302669E-01
|
|
14 0.1223983667E-15
|
|
15 0.7738976757E-15
|
|
16 0.1223673445E-01
|
|
17 -0.4599246256E+00
|
|
18 0.1229867185E+00
|
|
19 -0.4671867691E+00
|
|
20 -0.2795584541E+00
|
|
21 0.1150635676E-16
|
|
22 0.1048869734E+00
|
|
23 0.7164043579E-01
|
|
24 0.2081138524E-15
|
|
25 -0.1500106750E-01
|
|
26 0.7081142652E-02
|
|
27 0.7919956438E-02
|
|
28 -0.2283082320E-01
|
|
29 0.1196240430E-14
|
|
30 0.3997611579E-15
|
|
31 0.1363952187E-02
|
|
32 0.4796565769E-01
|
|
33 -0.4557981061E-03
|
|
34 -0.9133774050E-02
|
|
35 0.4560693639E-01
|
|
36 -0.1677539929E-14
|
|
37 0.1054886011E-01
|
|
38 0.5136500895E-02
|
|
39 0.1663111980E-14
|
|
40 0.1919814693E-02
|
|
41 -0.4680418006E-02
|
|
42 0.2760632701E-02
|
|
43 -0.1694979377E-01
|
|
44 -0.7959409820E-16
|
|
45 0.1240285816E-15
|
|
46 -0.1558645093E-02
|
|
47 0.1169359469E-01
|
|
48 0.9733950412E-02
|
|
49 -0.1353197871E-01
|
|
50 0.1198076381E-01
|
|
51 -0.1637097836E-15
|
|
52 -0.3449512268E-02
|
|
53 0.2538843906E-02
|
|
54 -0.6183831528E-15
|
|
55 -0.1730506607E-02
|
|
56 0.1737165489E-02
|
|
57 -0.6656753059E-05
|
|
58 -0.8571073487E-03
|
|
59 0.3065314337E-15
|
|
60 0.5546550452E-16
|
|
61 -0.1557147684E-02
|
|
62 0.1171601237E-01
|
|
63 0.9808512871E-02
|
|
64 -0.3583391250E-02
|
|
65 0.1772528519E-01
|
|
66 -0.2597483989E-15
|
|
67 -0.5740089991E-03
|
|
68 0.4317281956E-02
|
|
69 0.1285651406E-14
|
|
70 0.2221657984E-03
|
|
71 -0.2099602191E-03
|
|
72 -0.1223345679E-04
|
|
73 -0.2158971653E-02
|
|
74 0.8256965760E-15
|
|
75 -0.5286562569E-15
|
|
76 0.1355687931E-02
|
|
77 0.4792869862E-01
|
|
78 -0.2708726661E-03
|
|
79 -0.3492774188E-01
|
|
80 0.3072469320E-01
|
|
81 0.5940341239E-15
|
|
82 -0.9810761272E-02
|
|
83 -0.6467106575E-02
|
|
84 -0.6720244131E-15
|
|
85 -0.1573032067E-01
|
|
86 0.1297563463E-01
|
|
87 0.2754656268E-02
|
|
88 -0.5174635051E-02
|
|
89 -0.7589800889E-15
|
|
90 -0.8396245685E-16
|
|
91 0.5428902165E-01
|
|
92 0.1230758826E-01
|
|
93 -0.8946434279E-02
|
|
94 -0.4002156757E-02
|
|
95 -0.3092115583E-15
|
|
96 -0.3225306184E-01
|
|
97 -0.1280534614E-01
|
|
98 0.2247431297E-02
|
|
99 0.6702234031E-03
|
|
100 0.6427496900E-15
|
|
101 -0.2475997526E-03
|
|
102 0.4853462310E-02
|
|
103 -0.3772159001E-03
|
|
104 -0.2915836693E-03
|
|
105 0.5125863371E-15
|
|
106 -0.2347848704E-03
|
|
107 0.4926115509E-02
|
|
108 0.4384056257E-03
|
|
109 0.1837091217E-03
|
|
110 0.1424786026E-15
|
|
111 -0.3222780539E-01
|
|
112 -0.1287462734E-01
|
|
113 -0.1693083200E-02
|
|
114 -0.1607098540E-02
|
|
115 0.4410299525E-15
|
|
116 0.5426769554E-01
|
|
117 0.1214833881E-01
|
|
118 0.7937989796E-02
|
|
119 0.5746441711E-02
|
|
120 -0.2165464404E-16
|
|
Sym= 1
|
|
Ene= -0.870188245980028
|
|
Spin= Alpha
|
|
Occup= 1.97160020523257
|
|
1 -0.1354550112E-02
|
|
2 -0.4792027001E-01
|
|
3 0.2806131683E-03
|
|
4 -0.4406009383E-01
|
|
5 0.1488985622E-01
|
|
6 -0.5584623234E-15
|
|
7 0.7210920433E-03
|
|
8 0.1175249500E-01
|
|
9 -0.1409798093E-14
|
|
10 -0.9671617293E-02
|
|
11 0.1243501275E-01
|
|
12 -0.2763406575E-02
|
|
13 -0.1176874111E-01
|
|
14 0.7424175799E-16
|
|
15 0.1365116493E-14
|
|
16 0.1546019066E-02
|
|
17 -0.1174502706E-01
|
|
18 -0.9563581797E-02
|
|
19 -0.1714055514E-01
|
|
20 -0.5760748614E-02
|
|
21 0.1775072238E-15
|
|
22 -0.3917228014E-02
|
|
23 -0.1805995850E-02
|
|
24 0.1451704550E-14
|
|
25 -0.1517892014E-02
|
|
26 0.1509396338E-02
|
|
27 0.8492758174E-05
|
|
28 0.1298535098E-02
|
|
29 0.8290176103E-15
|
|
30 -0.7345286828E-16
|
|
31 0.1564638075E-02
|
|
32 -0.1169217994E-01
|
|
33 -0.1003649099E-01
|
|
34 -0.1713788416E-01
|
|
35 0.5761951574E-02
|
|
36 -0.7208991299E-15
|
|
37 -0.4098616872E-02
|
|
38 0.1561700009E-02
|
|
39 -0.5237079680E-15
|
|
40 -0.1521357390E-02
|
|
41 0.1505726596E-02
|
|
42 0.1562731584E-04
|
|
43 -0.1293413437E-02
|
|
44 0.2836486048E-15
|
|
45 -0.1016939650E-14
|
|
46 -0.1362710607E-02
|
|
47 -0.4794357190E-01
|
|
48 0.4958707287E-03
|
|
49 -0.4408021006E-01
|
|
50 -0.1488657411E-01
|
|
51 -0.5007651497E-15
|
|
52 0.7549234697E-03
|
|
53 -0.1158299102E-01
|
|
54 -0.2213340295E-15
|
|
55 -0.9672736535E-02
|
|
56 0.1242823465E-01
|
|
57 -0.2755510740E-02
|
|
58 0.1176817775E-01
|
|
59 -0.2029548535E-15
|
|
60 0.4242818587E-15
|
|
61 -0.1224558683E-01
|
|
62 0.4599193444E+00
|
|
63 -0.1227731783E+00
|
|
64 0.8560873722E-02
|
|
65 0.5443886144E+00
|
|
66 0.2607173412E-15
|
|
67 -0.9734807028E-02
|
|
68 -0.1264960543E+00
|
|
69 -0.5304815738E-15
|
|
70 -0.1868784011E-01
|
|
71 0.2660551051E-01
|
|
72 -0.7917670329E-02
|
|
73 0.3746633154E-03
|
|
74 -0.2002848164E-15
|
|
75 -0.3372664910E-15
|
|
76 -0.1225262289E-01
|
|
77 0.4598401864E+00
|
|
78 -0.1227373170E+00
|
|
79 0.8528786784E-02
|
|
80 -0.5443555646E+00
|
|
81 0.1633975783E-15
|
|
82 -0.9732446372E-02
|
|
83 0.1266554904E+00
|
|
84 0.9478342799E-15
|
|
85 -0.1868152261E-01
|
|
86 0.2659812572E-01
|
|
87 -0.7916603919E-02
|
|
88 -0.3709964091E-03
|
|
89 -0.7709320043E-15
|
|
90 -0.3329547464E-15
|
|
91 0.2629590565E-03
|
|
92 -0.4871474653E-02
|
|
93 0.6297586403E-04
|
|
94 -0.4706677194E-03
|
|
95 0.4254454567E-15
|
|
96 0.2445307078E-03
|
|
97 -0.4956986106E-02
|
|
98 0.6686611469E-04
|
|
99 0.4781997920E-03
|
|
100 0.1429583106E-14
|
|
101 0.3224235115E-01
|
|
102 0.1290957459E-01
|
|
103 0.5460023263E-03
|
|
104 -0.2267313452E-02
|
|
105 0.6298769699E-15
|
|
106 -0.5427803874E-01
|
|
107 -0.1218327612E-01
|
|
108 -0.1005110497E-02
|
|
109 0.9748985744E-02
|
|
110 0.2821928119E-15
|
|
111 -0.5427999071E-01
|
|
112 -0.1228987719E-01
|
|
113 -0.1004463669E-02
|
|
114 -0.9746847768E-02
|
|
115 0.3905358806E-15
|
|
116 0.3224777894E-01
|
|
117 0.1282188703E-01
|
|
118 0.5445465440E-03
|
|
119 0.2269974519E-02
|
|
120 0.1185613430E-17
|
|
Sym= 1
|
|
Ene= -0.737572546917715
|
|
Spin= Alpha
|
|
Occup= 1.97159752000098
|
|
1 0.8661183936E-03
|
|
2 0.4850487626E-01
|
|
3 0.3713772744E-01
|
|
4 0.4017090445E-01
|
|
5 -0.2740756766E-01
|
|
6 0.2681015723E-15
|
|
7 -0.1816840753E-01
|
|
8 -0.1369145013E-01
|
|
9 -0.7799997077E-15
|
|
10 -0.1746658912E-01
|
|
11 0.1544170089E-01
|
|
12 0.2024929001E-02
|
|
13 -0.5607603109E-02
|
|
14 0.1715530218E-15
|
|
15 0.1369505301E-15
|
|
16 0.5160040585E-04
|
|
17 -0.2581363874E-01
|
|
18 -0.3592454782E-01
|
|
19 -0.2503143300E-01
|
|
20 -0.1499599553E-01
|
|
21 -0.5741294628E-15
|
|
22 -0.1612885813E-01
|
|
23 -0.1344759284E-01
|
|
24 0.1238171538E-14
|
|
25 0.1904547951E-02
|
|
26 -0.6208526408E-05
|
|
27 -0.1898341570E-02
|
|
28 0.8321433930E-03
|
|
29 -0.4248043962E-15
|
|
30 0.1817017721E-15
|
|
31 -0.5454975849E-04
|
|
32 -0.8517202112E-02
|
|
33 -0.1218585585E-01
|
|
34 -0.7467087808E-02
|
|
35 -0.4308544647E-02
|
|
36 0.3214346645E-15
|
|
37 0.5426758086E-02
|
|
38 0.3171026657E-02
|
|
39 -0.6092926539E-15
|
|
40 0.2209025639E-03
|
|
41 -0.3538677927E-03
|
|
42 0.1329647947E-03
|
|
43 0.5720860833E-03
|
|
44 -0.7559057806E-16
|
|
45 -0.5183915354E-15
|
|
46 0.5752553754E-04
|
|
47 -0.2579541101E-01
|
|
48 -0.3593934628E-01
|
|
49 -0.2550641000E-01
|
|
50 -0.1420238877E-01
|
|
51 0.1390809626E-14
|
|
52 -0.1979901352E-01
|
|
53 -0.7224914554E-02
|
|
54 -0.5655756362E-15
|
|
55 0.1089992330E-02
|
|
56 0.8092432236E-03
|
|
57 -0.1899196996E-02
|
|
58 0.1381623182E-02
|
|
59 -0.1260644111E-15
|
|
60 -0.2905767633E-15
|
|
61 0.8643205380E-03
|
|
62 0.4850399733E-01
|
|
63 0.3732076588E-01
|
|
64 -0.3726176298E-02
|
|
65 0.4852505098E-01
|
|
66 0.2309028702E-15
|
|
67 -0.2090532248E-01
|
|
68 -0.8871051195E-02
|
|
69 -0.8356819869E-15
|
|
70 0.3003268251E-02
|
|
71 -0.5032164711E-02
|
|
72 0.2028894620E-02
|
|
73 -0.1926567510E-01
|
|
74 -0.2995233748E-15
|
|
75 0.3905434093E-15
|
|
76 0.1613863787E-01
|
|
77 -0.4186926723E+00
|
|
78 0.7861857722E-01
|
|
79 -0.4712120213E+00
|
|
80 -0.2720214525E+00
|
|
81 -0.6826062611E-15
|
|
82 0.1308696931E+00
|
|
83 0.7565899623E-01
|
|
84 0.9714092442E-15
|
|
85 -0.1058672796E-01
|
|
86 0.6720727686E-02
|
|
87 0.3865998945E-02
|
|
88 -0.1729940437E-01
|
|
89 -0.5985265851E-16
|
|
90 -0.7309165549E-16
|
|
91 0.1495814460E-01
|
|
92 0.2253975399E-02
|
|
93 -0.1719847926E-03
|
|
94 -0.3009128885E-03
|
|
95 0.7684007285E-16
|
|
96 -0.1569474156E-02
|
|
97 -0.2312447642E-02
|
|
98 -0.2878808787E-03
|
|
99 -0.1738928565E-03
|
|
100 -0.2187446635E-15
|
|
101 0.1494840338E-01
|
|
102 0.2267928382E-02
|
|
103 -0.3476269723E-03
|
|
104 -0.1143856070E-04
|
|
105 -0.3478864456E-15
|
|
106 0.3087082792E-01
|
|
107 0.9708165147E-02
|
|
108 0.2447874951E-02
|
|
109 0.1882687007E-02
|
|
110 -0.1977262131E-15
|
|
111 -0.7401092554E+00
|
|
112 0.2178483729E+00
|
|
113 0.2804176107E-01
|
|
114 0.1619123570E-01
|
|
115 0.2060184015E-16
|
|
116 0.3083157727E-01
|
|
117 0.9708551630E-02
|
|
118 0.2862022074E-02
|
|
119 0.1184213380E-02
|
|
120 -0.1603649091E-15
|
|
Sym= 1
|
|
Ene= -0.445421028787884
|
|
Spin= Alpha
|
|
Occup= 1.96032802134325
|
|
1 -0.2232334346E-16
|
|
2 -0.6592034105E-15
|
|
3 0.4675058047E-15
|
|
4 -0.9851505402E-15
|
|
5 0.4236956203E-15
|
|
6 0.5835980871E+00
|
|
7 0.1411920656E-14
|
|
8 -0.1200842335E-14
|
|
9 -0.1688905483E-02
|
|
10 0.3304284343E-15
|
|
11 -0.2281803936E-15
|
|
12 -0.1022478505E-15
|
|
13 0.7452322142E-16
|
|
14 0.5013287877E-02
|
|
15 -0.1720614900E-01
|
|
16 0.2753052171E-15
|
|
17 -0.2977581263E-15
|
|
18 -0.1620775268E-15
|
|
19 -0.1894841131E-15
|
|
20 0.5844041975E-15
|
|
21 0.3122285061E+00
|
|
22 -0.9914288455E-16
|
|
23 0.1260008258E-14
|
|
24 -0.1161416006E-01
|
|
25 0.4747372016E-15
|
|
26 -0.5658785731E-15
|
|
27 0.9114145769E-16
|
|
28 -0.1782727682E-15
|
|
29 0.2093604627E-01
|
|
30 0.1377323469E-01
|
|
31 -0.3716857009E-16
|
|
32 -0.1332174389E-15
|
|
33 0.1924089925E-14
|
|
34 0.4199037084E-15
|
|
35 0.1045069114E-14
|
|
36 -0.8201179169E-01
|
|
37 -0.1155858850E-14
|
|
38 0.2479997115E-15
|
|
39 -0.2624128521E-01
|
|
40 -0.1280039091E-15
|
|
41 0.4244589897E-15
|
|
42 -0.2964541728E-15
|
|
43 -0.4475801973E-15
|
|
44 -0.6469535364E-02
|
|
45 0.1633826608E-01
|
|
46 -0.5151383450E-15
|
|
47 -0.9599061932E-15
|
|
48 0.2110750508E-14
|
|
49 0.3320036426E-16
|
|
50 0.2718668396E-15
|
|
51 -0.2047348707E+00
|
|
52 0.8141490569E-15
|
|
53 0.1498791163E-14
|
|
54 -0.3081291752E-01
|
|
55 0.3853777290E-15
|
|
56 -0.4034929807E-15
|
|
57 0.1811560510E-16
|
|
58 -0.1231225748E-15
|
|
59 0.5013367641E-02
|
|
60 -0.1442805285E-03
|
|
61 0.3218991561E-17
|
|
62 0.2798735859E-15
|
|
63 -0.2248272053E-14
|
|
64 0.4929474158E-15
|
|
65 0.1006862201E-14
|
|
66 0.6662726251E-01
|
|
67 0.1131833703E-14
|
|
68 -0.1882423249E-14
|
|
69 -0.2088128749E-01
|
|
70 -0.2242278630E-15
|
|
71 0.4899092789E-16
|
|
72 0.1752364261E-15
|
|
73 0.6786422705E-17
|
|
74 0.6159581637E-02
|
|
75 0.2230495915E-01
|
|
76 0.1797143742E-15
|
|
77 -0.2210288797E-15
|
|
78 0.3857335880E-15
|
|
79 -0.1495597334E-16
|
|
80 -0.5123266245E-15
|
|
81 0.4608614400E+00
|
|
82 -0.1580691864E-15
|
|
83 0.2219371396E-15
|
|
84 -0.6245797283E-02
|
|
85 -0.6475504681E-16
|
|
86 0.9204987085E-16
|
|
87 -0.2729498510E-16
|
|
88 -0.1284397026E-15
|
|
89 -0.2124380508E-01
|
|
90 0.7803963886E-02
|
|
91 -0.1705907149E-14
|
|
92 0.9566764169E-16
|
|
93 -0.2647998733E-15
|
|
94 0.5510804052E-15
|
|
95 0.7268824690E-02
|
|
96 0.2016394900E-16
|
|
97 -0.4390556229E-15
|
|
98 0.2935213432E-15
|
|
99 -0.2652942996E-15
|
|
100 -0.2424788136E-02
|
|
101 0.1164640570E-14
|
|
102 0.1665608241E-15
|
|
103 -0.3759094582E-15
|
|
104 0.2238132536E-15
|
|
105 -0.5429124851E-02
|
|
106 0.1146301907E-14
|
|
107 -0.1794760516E-14
|
|
108 -0.8794927690E-16
|
|
109 0.3445827759E-15
|
|
110 0.1254215855E-02
|
|
111 0.3883401063E-15
|
|
112 -0.5068688324E-15
|
|
113 0.1868937432E-15
|
|
114 -0.4846920265E-15
|
|
115 0.1094897558E-01
|
|
116 0.6219360150E-15
|
|
117 0.9985557745E-16
|
|
118 0.9016756339E-16
|
|
119 0.2966730211E-15
|
|
120 0.1395134255E-01
|
|
Sym= 1
|
|
Ene= -0.444748211671512
|
|
Spin= Alpha
|
|
Occup= 1.92306996086522
|
|
1 -0.5716087438E-15
|
|
2 -0.6557986367E-15
|
|
3 0.3250353865E-15
|
|
4 0.8757270829E-15
|
|
5 -0.6373236438E-15
|
|
6 0.6665470589E-01
|
|
7 -0.1993791876E-14
|
|
8 0.2218853714E-14
|
|
9 -0.2085045614E-01
|
|
10 -0.9784540015E-15
|
|
11 0.1043240533E-14
|
|
12 -0.6478657342E-16
|
|
13 -0.3204439612E-15
|
|
14 -0.2239587141E-01
|
|
15 -0.5819156388E-02
|
|
16 -0.9073301391E-15
|
|
17 -0.1583213541E-15
|
|
18 -0.1908960798E-14
|
|
19 0.5376824070E-15
|
|
20 0.1630201418E-14
|
|
21 0.4608467924E+00
|
|
22 0.1527399633E-14
|
|
23 -0.1118027833E-14
|
|
24 -0.6292731686E-02
|
|
25 0.1816159934E-15
|
|
26 -0.9263340869E-15
|
|
27 0.7447170679E-15
|
|
28 0.5202406862E-15
|
|
29 0.3862575964E-02
|
|
30 -0.2229710886E-01
|
|
31 -0.3842588349E-15
|
|
32 -0.2115948093E-14
|
|
33 0.4606043274E-14
|
|
34 -0.8036418165E-16
|
|
35 0.1531980265E-14
|
|
36 0.5836332396E+00
|
|
37 -0.9629537842E-15
|
|
38 -0.4845989543E-15
|
|
39 -0.1666907935E-02
|
|
40 -0.8738954227E-15
|
|
41 0.8351528884E-15
|
|
42 0.3874224287E-16
|
|
43 0.1610403076E-15
|
|
44 0.1239049128E-01
|
|
45 0.1294826555E-01
|
|
46 0.6240215800E-15
|
|
47 -0.9717457034E-15
|
|
48 -0.2020068666E-14
|
|
49 0.5660879380E-15
|
|
50 0.2167926860E-14
|
|
51 0.3122106788E+00
|
|
52 -0.4978313719E-15
|
|
53 -0.3591807189E-14
|
|
54 -0.1165155288E-01
|
|
55 0.1206028694E-15
|
|
56 -0.2618355919E-15
|
|
57 0.1412327911E-15
|
|
58 0.8554054258E-18
|
|
59 -0.2239579164E-01
|
|
60 0.1124280973E-01
|
|
61 -0.4690680407E-15
|
|
62 -0.3475177715E-14
|
|
63 0.9261267808E-14
|
|
64 0.1362824778E-15
|
|
65 0.3134253919E-15
|
|
66 -0.8198885545E-01
|
|
67 -0.3913699443E-14
|
|
68 0.4972858780E-14
|
|
69 -0.2620290185E-01
|
|
70 -0.9081028563E-15
|
|
71 0.9628870521E-15
|
|
72 -0.5478442401E-16
|
|
73 -0.1192792130E-15
|
|
74 -0.1091397324E-01
|
|
75 -0.1376533557E-01
|
|
76 -0.1966372852E-15
|
|
77 -0.1185135672E-14
|
|
78 -0.1189624201E-14
|
|
79 -0.1262313417E-14
|
|
80 0.6982246128E-15
|
|
81 -0.2047814231E+00
|
|
82 0.3487590640E-14
|
|
83 0.3862584421E-14
|
|
84 -0.3082036049E-01
|
|
85 -0.6990945461E-15
|
|
86 0.7164743528E-15
|
|
87 -0.1738011050E-16
|
|
88 0.6534809172E-16
|
|
89 -0.2383862990E-02
|
|
90 0.4413914510E-02
|
|
91 -0.6357461754E-15
|
|
92 0.1664682395E-14
|
|
93 0.4193107335E-15
|
|
94 -0.3644561704E-15
|
|
95 0.1094914334E-01
|
|
96 -0.2388472051E-15
|
|
97 -0.2619393324E-15
|
|
98 -0.4572527038E-15
|
|
99 0.5318307121E-15
|
|
100 0.1395599915E-01
|
|
101 0.1576092952E-14
|
|
102 -0.1320209628E-14
|
|
103 -0.1805048629E-16
|
|
104 0.1056135065E-14
|
|
105 0.7267568990E-02
|
|
106 0.1903948368E-14
|
|
107 0.1072214030E-14
|
|
108 -0.6303478295E-15
|
|
109 -0.1918302889E-15
|
|
110 -0.2426054013E-02
|
|
111 -0.3336444572E-15
|
|
112 -0.2830813994E-14
|
|
113 0.3627381715E-15
|
|
114 0.1006941715E-15
|
|
115 -0.5431762923E-02
|
|
116 -0.2485922835E-14
|
|
117 0.9774417699E-15
|
|
118 0.3382577282E-15
|
|
119 0.3148137124E-15
|
|
120 0.1254697479E-02
|
|
Sym= 1
|
|
Ene= -0.444962893237958
|
|
Spin= Alpha
|
|
Occup= 1.92305568441823
|
|
1 -0.3180688323E-16
|
|
2 0.3277603449E-15
|
|
3 -0.3715346675E-14
|
|
4 -0.3808498111E-15
|
|
5 0.3380142566E-15
|
|
6 -0.8195568144E-01
|
|
7 -0.3527731955E-14
|
|
8 -0.1497561832E-14
|
|
9 -0.2621344639E-01
|
|
10 0.4599056714E-15
|
|
11 -0.8219033260E-15
|
|
12 0.3619980009E-15
|
|
13 -0.1332777579E-14
|
|
14 0.1738257320E-01
|
|
15 -0.2567577394E-02
|
|
16 -0.2992971350E-15
|
|
17 0.1411749162E-15
|
|
18 0.6321285591E-15
|
|
19 0.8022259851E-15
|
|
20 -0.6327120900E-15
|
|
21 -0.2047914814E+00
|
|
22 -0.1169071869E-14
|
|
23 -0.1896915549E-14
|
|
24 -0.3083643135E-01
|
|
25 0.6524854754E-15
|
|
26 -0.3318361848E-15
|
|
27 -0.3206493988E-15
|
|
28 0.1095989407E-15
|
|
29 -0.2633843926E-02
|
|
30 -0.4273638362E-02
|
|
31 -0.2500064578E-15
|
|
32 -0.6040047382E-16
|
|
33 -0.7702298687E-15
|
|
34 -0.5929987799E-15
|
|
35 0.3838108512E-15
|
|
36 0.6665219133E-01
|
|
37 -0.9331019265E-15
|
|
38 -0.2556445226E-14
|
|
39 -0.2082261964E-01
|
|
40 -0.6740349412E-15
|
|
41 0.8524349129E-15
|
|
42 -0.1783995390E-15
|
|
43 -0.3164630613E-15
|
|
44 0.1624046071E-01
|
|
45 -0.1648507645E-01
|
|
46 -0.1562568138E-14
|
|
47 -0.6204292692E-15
|
|
48 0.5619773546E-14
|
|
49 0.1474021943E-14
|
|
50 -0.2689320825E-15
|
|
51 0.4608193090E+00
|
|
52 0.2755574521E-14
|
|
53 0.2689738462E-14
|
|
54 -0.6288411882E-02
|
|
55 0.2886579113E-15
|
|
56 0.1730674593E-15
|
|
57 -0.4617253139E-15
|
|
58 -0.1105502587E-15
|
|
59 0.1738265296E-01
|
|
60 0.1449430959E-01
|
|
61 0.2923676567E-15
|
|
62 0.8890492654E-15
|
|
63 -0.2103010148E-14
|
|
64 0.2328276891E-15
|
|
65 0.5862844305E-15
|
|
66 0.5836476612E+00
|
|
67 0.4341997466E-14
|
|
68 0.4613889307E-14
|
|
69 -0.1659051472E-02
|
|
70 0.7965262449E-15
|
|
71 -0.5401210568E-15
|
|
72 -0.2564056233E-15
|
|
73 -0.4764852303E-15
|
|
74 -0.1741032459E-01
|
|
75 0.4258095358E-02
|
|
76 0.1515266243E-14
|
|
77 -0.7922498129E-15
|
|
78 -0.1199752054E-15
|
|
79 0.2621789900E-15
|
|
80 -0.1277523259E-14
|
|
81 0.3121978681E+00
|
|
82 -0.3184067494E-14
|
|
83 0.6208590979E-14
|
|
84 -0.1166449810E-01
|
|
85 -0.1778601792E-15
|
|
86 0.3454693961E-15
|
|
87 -0.1676083481E-15
|
|
88 0.5856430330E-16
|
|
89 0.1466174958E-02
|
|
90 -0.2501938791E-01
|
|
91 -0.1132032816E-14
|
|
92 0.2813082920E-15
|
|
93 0.2047665675E-15
|
|
94 0.6405875293E-15
|
|
95 -0.5433405948E-02
|
|
96 0.6059486517E-15
|
|
97 -0.2127176768E-14
|
|
98 0.7194477245E-16
|
|
99 -0.3752692115E-16
|
|
100 0.1255046950E-02
|
|
101 -0.1376133321E-14
|
|
102 0.2735425997E-14
|
|
103 -0.1401735292E-15
|
|
104 -0.2461802693E-15
|
|
105 0.1094488695E-01
|
|
106 -0.1329625151E-14
|
|
107 0.1338786858E-14
|
|
108 -0.2608938825E-15
|
|
109 -0.7193710832E-15
|
|
110 0.1395645574E-01
|
|
111 0.1617361841E-14
|
|
112 -0.1587011344E-14
|
|
113 -0.1581159757E-15
|
|
114 -0.6918164047E-15
|
|
115 0.7269149746E-02
|
|
116 0.2453459226E-14
|
|
117 -0.7776390597E-15
|
|
118 0.5214267235E-15
|
|
119 -0.7587953347E-15
|
|
120 -0.2422660011E-02
|
|
Sym= 1
|
|
Ene= 0.763694689863162
|
|
Spin= Alpha
|
|
Occup= 6.610248469840230E-002
|
|
1 0.5483698647E-15
|
|
2 0.1847519870E-14
|
|
3 -0.1290617986E-14
|
|
4 -0.3806383648E-15
|
|
5 0.9653702821E-15
|
|
6 -0.7054126509E-02
|
|
7 -0.2554398809E-14
|
|
8 -0.1118874286E-14
|
|
9 0.2121470103E+00
|
|
10 -0.4647769415E-15
|
|
11 0.3062527127E-15
|
|
12 0.1585228486E-15
|
|
13 -0.9660520656E-15
|
|
14 0.1993039346E-01
|
|
15 0.4409811327E-02
|
|
16 0.6545723190E-15
|
|
17 0.1013325818E-14
|
|
18 -0.2026944879E-14
|
|
19 0.1027836649E-14
|
|
20 0.1715700661E-14
|
|
21 0.3651679003E-01
|
|
22 -0.2771573127E-14
|
|
23 -0.2479974699E-14
|
|
24 -0.1543128842E+00
|
|
25 0.2245746068E-15
|
|
26 -0.3138749050E-16
|
|
27 -0.1931871198E-15
|
|
28 0.1656431761E-15
|
|
29 -0.4677300850E-02
|
|
30 0.2698817645E-02
|
|
31 0.1855018908E-16
|
|
32 -0.8473527368E-15
|
|
33 0.4373935294E-14
|
|
34 0.4562434645E-15
|
|
35 0.2406863942E-15
|
|
36 -0.7015173456E-02
|
|
37 -0.4942401677E-15
|
|
38 -0.1488090927E-14
|
|
39 0.2121759905E+00
|
|
40 -0.4635159112E-15
|
|
41 0.5798728321E-15
|
|
42 -0.1163569612E-15
|
|
43 0.2267233884E-15
|
|
44 0.6176430789E-02
|
|
45 -0.1943959816E-01
|
|
46 0.3791027700E-15
|
|
47 0.6366556544E-15
|
|
48 0.2461224595E-14
|
|
49 -0.4396380332E-15
|
|
50 -0.4705160675E-15
|
|
51 -0.7908339227E-01
|
|
52 0.5949498870E-14
|
|
53 0.8598945811E-15
|
|
54 -0.6788003559E+00
|
|
55 -0.2777583630E-15
|
|
56 0.6191490044E-15
|
|
57 -0.3413919710E-15
|
|
58 0.5550214000E-15
|
|
59 -0.1413405514E+00
|
|
60 -0.1021081552E+00
|
|
61 -0.4605842462E-15
|
|
62 -0.7230618227E-15
|
|
63 0.9779595932E-15
|
|
64 -0.1078746457E-16
|
|
65 0.1145244455E-14
|
|
66 -0.1316149307E+01
|
|
67 0.3047901663E-14
|
|
68 0.5246470596E-14
|
|
69 0.2479793312E+01
|
|
70 0.1223083787E-15
|
|
71 0.4015722818E-15
|
|
72 -0.5238804020E-15
|
|
73 -0.9518215879E-16
|
|
74 -0.1302134595E+00
|
|
75 0.7514615072E-01
|
|
76 -0.7706349194E-15
|
|
77 -0.3118624231E-15
|
|
78 -0.2240077433E-14
|
|
79 -0.2657716033E-15
|
|
80 -0.4766461159E-15
|
|
81 -0.7888727846E-01
|
|
82 -0.8140851326E-15
|
|
83 0.5934186748E-14
|
|
84 -0.6787929135E+00
|
|
85 0.4049441271E-16
|
|
86 -0.2501626527E-15
|
|
87 0.2096682706E-15
|
|
88 0.1989100835E-15
|
|
89 0.1773475107E-01
|
|
90 0.1733536365E+00
|
|
91 -0.7746822253E-15
|
|
92 -0.8692043337E-15
|
|
93 0.3251134412E-15
|
|
94 0.3558964730E-15
|
|
95 0.1307941955E-01
|
|
96 -0.5682486537E-15
|
|
97 -0.7534547012E-15
|
|
98 0.7091598358E-16
|
|
99 -0.2764844908E-15
|
|
100 -0.1837816508E-01
|
|
101 -0.1757796942E-14
|
|
102 0.1950587852E-14
|
|
103 -0.5068195465E-15
|
|
104 -0.6213028858E-15
|
|
105 0.4840161535E-01
|
|
106 -0.1781495325E-15
|
|
107 -0.1486639837E-15
|
|
108 -0.4719600224E-15
|
|
109 -0.4075989384E-15
|
|
110 -0.2137687171E+00
|
|
111 -0.3511907744E-15
|
|
112 -0.1568826102E-14
|
|
113 0.2947626789E-15
|
|
114 -0.1425142420E-15
|
|
115 0.4839443731E-01
|
|
116 -0.1213343399E-14
|
|
117 0.9329296845E-15
|
|
118 0.6460143984E-15
|
|
119 0.8480153980E-15
|
|
120 -0.1838511827E-01
|
|
Sym= 1
|
|
Ene= 1.71233772437903
|
|
Spin= Alpha
|
|
Occup= 6.608364092630969E-002
|
|
1 0.5723394553E-15
|
|
2 0.1762177680E-14
|
|
3 -0.9897157567E-15
|
|
4 0.7020267511E-15
|
|
5 -0.1238822697E-14
|
|
6 0.1074660530E-01
|
|
7 -0.2237368710E-14
|
|
8 0.6291996366E-15
|
|
9 -0.1520147752E-02
|
|
10 -0.1851253075E-15
|
|
11 -0.3558541545E-16
|
|
12 0.2207101039E-15
|
|
13 0.1252057832E-15
|
|
14 -0.2673774780E-02
|
|
15 -0.8109553157E-02
|
|
16 0.6101133750E-15
|
|
17 0.1864499321E-14
|
|
18 -0.3388027889E-14
|
|
19 0.2077793761E-15
|
|
20 -0.8839329681E-15
|
|
21 -0.4395132198E-01
|
|
22 -0.1982514559E-15
|
|
23 0.2568758205E-15
|
|
24 0.2509541932E-01
|
|
25 -0.4552938278E-15
|
|
26 0.2777833978E-15
|
|
27 0.1775104815E-15
|
|
28 -0.4219561834E-15
|
|
29 -0.2717381065E-01
|
|
30 0.1884947410E-01
|
|
31 -0.3898209368E-15
|
|
32 -0.4830973628E-15
|
|
33 0.4753562279E-15
|
|
34 -0.1095937234E-14
|
|
35 -0.4250829977E-15
|
|
36 -0.3107236307E+00
|
|
37 0.2674654696E-14
|
|
38 0.2425541033E-15
|
|
39 0.3725068691E-01
|
|
40 0.4090394061E-15
|
|
41 -0.4552455643E-15
|
|
42 0.4620609691E-16
|
|
43 -0.3129734876E-15
|
|
44 0.2271182740E+00
|
|
45 0.1311354680E+00
|
|
46 -0.1741680163E-15
|
|
47 0.5015293452E-15
|
|
48 -0.7209533320E-15
|
|
49 0.1985242481E-15
|
|
50 0.1167327136E-15
|
|
51 -0.4390088227E-01
|
|
52 -0.6793924809E-15
|
|
53 -0.7561072772E-15
|
|
54 0.2509459673E-01
|
|
55 -0.7246890990E-15
|
|
56 0.1812709653E-15
|
|
57 0.5434175126E-15
|
|
58 -0.6692524754E-15
|
|
59 0.2698337966E-02
|
|
60 -0.3292834287E-01
|
|
61 -0.4450850475E-16
|
|
62 -0.1470471084E-14
|
|
63 0.5448642725E-15
|
|
64 -0.1043693868E-14
|
|
65 -0.1722826168E-14
|
|
66 0.1069942353E-01
|
|
67 0.1389709134E-14
|
|
68 0.2649882577E-14
|
|
69 -0.1549779356E-02
|
|
70 -0.9215484294E-15
|
|
71 0.5666015948E-15
|
|
72 0.3549467192E-15
|
|
73 0.3586648368E-15
|
|
74 -0.8346085003E-02
|
|
75 0.1713747497E-02
|
|
76 -0.9468658664E-16
|
|
77 -0.1064324539E-14
|
|
78 0.1600660516E-14
|
|
79 -0.1652509809E-15
|
|
80 0.1843690620E-14
|
|
81 0.1724091088E-01
|
|
82 0.5812286842E-15
|
|
83 -0.1769620038E-14
|
|
84 0.2384387758E-02
|
|
85 -0.7983325401E-15
|
|
86 0.7729847212E-15
|
|
87 0.2534738111E-16
|
|
88 0.3743712088E-15
|
|
89 -0.1695165394E-02
|
|
90 -0.9832529507E-03
|
|
91 -0.6327612673E-15
|
|
92 0.8535602392E-15
|
|
93 -0.7713147699E-16
|
|
94 0.2214716225E-15
|
|
95 -0.1025396040E-01
|
|
96 -0.3305409693E-15
|
|
97 0.1063046531E-14
|
|
98 -0.2713028076E-15
|
|
99 -0.2929776760E-15
|
|
100 0.1142278325E+01
|
|
101 -0.2834729360E-15
|
|
102 0.3019065078E-15
|
|
103 0.6409769972E-16
|
|
104 0.7473830721E-15
|
|
105 -0.1025086991E-01
|
|
106 0.8568770350E-15
|
|
107 -0.3504602709E-15
|
|
108 -0.4333256403E-15
|
|
109 0.6574780199E-15
|
|
110 0.1777402213E-02
|
|
111 -0.6728567375E-15
|
|
112 -0.5050974238E-15
|
|
113 0.5335540301E-15
|
|
114 0.3201004130E-15
|
|
115 -0.3545413467E-03
|
|
116 -0.5220492208E-15
|
|
117 0.6691380304E-15
|
|
118 0.4148454487E-15
|
|
119 0.7558245664E-16
|
|
120 0.1786086313E-02
|
|
Sym= 1
|
|
Ene= 1.71619542771685
|
|
Spin= Alpha
|
|
Occup= 2.659586722754450E-002
|
|
1 -0.3574802607E-15
|
|
2 -0.8726297719E-15
|
|
3 0.3112590135E-14
|
|
4 0.1547402984E-14
|
|
5 -0.9368894213E-15
|
|
6 -0.3107123341E+00
|
|
7 0.2555133396E-14
|
|
8 -0.7876409499E-15
|
|
9 0.3724603917E-01
|
|
10 0.3635318696E-15
|
|
11 -0.4372805193E-15
|
|
12 0.7374798057E-16
|
|
13 0.9380219377E-16
|
|
14 0.9310682712E-05
|
|
15 -0.2622491792E+00
|
|
16 0.8860297090E-15
|
|
17 0.9917080603E-15
|
|
18 0.1185656262E-14
|
|
19 -0.4452346261E-15
|
|
20 -0.6567338476E-15
|
|
21 -0.4389961126E-01
|
|
22 0.1539823712E-14
|
|
23 0.3219092854E-14
|
|
24 0.2510312366E-01
|
|
25 0.5130914919E-17
|
|
26 0.1723938315E-15
|
|
27 -0.1775243914E-15
|
|
28 -0.5051282560E-15
|
|
29 -0.2986063433E-01
|
|
30 0.1412836768E-01
|
|
31 0.6868025739E-16
|
|
32 0.5526953176E-15
|
|
33 -0.4618927656E-15
|
|
34 0.6009986923E-15
|
|
35 -0.4819327074E-16
|
|
36 0.1069325366E-01
|
|
37 -0.7270349562E-15
|
|
38 -0.3196163949E-15
|
|
39 -0.1553702452E-02
|
|
40 0.7261677565E-15
|
|
41 -0.1022406417E-14
|
|
42 0.2962388831E-15
|
|
43 -0.5029438722E-15
|
|
44 0.5658333386E-02
|
|
45 0.6366981333E-02
|
|
46 -0.1016920051E-14
|
|
47 0.6581375102E-16
|
|
48 0.2518840171E-15
|
|
49 0.1197378147E-15
|
|
50 -0.7893326007E-15
|
|
51 0.1723069431E-01
|
|
52 -0.2150201823E-14
|
|
53 -0.1104472139E-14
|
|
54 0.2411808304E-02
|
|
55 -0.8614134874E-15
|
|
56 0.4885553422E-15
|
|
57 0.3728576641E-15
|
|
58 -0.1287260427E-15
|
|
59 0.2571020548E-05
|
|
60 0.1952972798E-02
|
|
61 0.5655938348E-16
|
|
62 -0.5434000540E-15
|
|
63 0.1245119118E-14
|
|
64 -0.1158698789E-14
|
|
65 -0.1498912879E-14
|
|
66 0.1073987408E-01
|
|
67 -0.9663544314E-15
|
|
68 0.1491402542E-14
|
|
69 -0.1538478674E-02
|
|
70 -0.7541462642E-15
|
|
71 0.7687861877E-15
|
|
72 -0.1463980930E-16
|
|
73 0.2974807498E-15
|
|
74 -0.5685524232E-02
|
|
75 0.6378693049E-02
|
|
76 0.6574332923E-16
|
|
77 -0.5603874797E-15
|
|
78 -0.4226205052E-14
|
|
79 0.8399400270E-15
|
|
80 0.7659426746E-15
|
|
81 -0.4396036457E-01
|
|
82 0.2061666649E-14
|
|
83 -0.3435485891E-14
|
|
84 0.2510852735E-01
|
|
85 -0.6439170353E-15
|
|
86 0.5439268743E-15
|
|
87 0.9998998693E-16
|
|
88 0.4758412034E-15
|
|
89 0.2990422748E-01
|
|
90 0.1410830881E-01
|
|
91 -0.4743655404E-16
|
|
92 -0.5936422469E-15
|
|
93 -0.7402205420E-15
|
|
94 -0.1627430520E-16
|
|
95 -0.1025054586E-01
|
|
96 -0.3019458250E-15
|
|
97 0.1965604216E-15
|
|
98 0.8729293672E-16
|
|
99 -0.1137423469E-15
|
|
100 0.1784271499E-02
|
|
101 -0.7753784299E-15
|
|
102 -0.7465404223E-15
|
|
103 0.4048051871E-15
|
|
104 -0.2466893061E-15
|
|
105 -0.3637093339E-03
|
|
106 0.8851347485E-15
|
|
107 0.8960834271E-16
|
|
108 -0.3285471219E-16
|
|
109 0.2216357000E-16
|
|
110 0.1790523966E-02
|
|
111 -0.3476485533E-15
|
|
112 0.5226326344E-15
|
|
113 0.2362180095E-15
|
|
114 0.1948408757E-15
|
|
115 -0.1025070790E-01
|
|
116 0.3908490931E-15
|
|
117 -0.5854357124E-16
|
|
118 -0.1398006749E-15
|
|
119 0.9316946540E-16
|
|
120 0.1142276106E+01
|
|
Sym= 1
|
|
Ene= 0.449678067476114
|
|
Spin= Alpha
|
|
Occup= 1.602942100407650E-002
|
|
1 0.2447384768E-15
|
|
2 0.4344743740E-15
|
|
3 -0.1791932212E-14
|
|
4 -0.1169790634E-14
|
|
5 0.9613211760E-15
|
|
6 -0.1989945766E-01
|
|
7 0.6764284645E-14
|
|
8 0.9023349140E-15
|
|
9 -0.9279835561E-01
|
|
10 -0.1214413825E-15
|
|
11 -0.1110316283E-15
|
|
12 0.2324729385E-15
|
|
13 0.6748652838E-15
|
|
14 0.2637761347E-01
|
|
15 0.4944891359E-01
|
|
16 -0.5681620415E-15
|
|
17 -0.1218980055E-14
|
|
18 0.5843977612E-14
|
|
19 0.1250128844E-14
|
|
20 0.5459578827E-16
|
|
21 0.6118458209E+00
|
|
22 0.1263437662E-14
|
|
23 0.1670314588E-14
|
|
24 0.1257108853E+00
|
|
25 0.8503038474E-17
|
|
26 0.1744925532E-15
|
|
27 -0.1829942795E-15
|
|
28 0.1768713128E-16
|
|
29 0.2176030944E+00
|
|
30 -0.2843909300E+00
|
|
31 0.3793157820E-15
|
|
32 0.2032854085E-14
|
|
33 -0.3468547788E-14
|
|
34 0.8726174957E-15
|
|
35 0.2017905100E-15
|
|
36 -0.9128558405E+00
|
|
37 -0.3074881071E-14
|
|
38 0.1273612420E-14
|
|
39 -0.1152211655E+00
|
|
40 0.3712849634E-15
|
|
41 -0.2882027521E-15
|
|
42 -0.8308318762E-16
|
|
43 0.2846693117E-15
|
|
44 -0.6263911936E+00
|
|
45 -0.3649511162E+00
|
|
46 0.4091953682E-15
|
|
47 0.1094410076E-14
|
|
48 0.1274903775E-15
|
|
49 -0.3901372547E-15
|
|
50 0.8142358854E-17
|
|
51 0.6068803141E+00
|
|
52 -0.1057489722E-14
|
|
53 0.1614015733E-14
|
|
54 0.1256734386E+00
|
|
55 0.6758841562E-15
|
|
56 -0.6140871214E-15
|
|
57 -0.6179732613E-16
|
|
58 0.8076031553E-15
|
|
59 -0.1352393580E+00
|
|
60 0.3283730625E+00
|
|
61 -0.2949407422E-15
|
|
62 0.1615574261E-16
|
|
63 -0.3743345985E-14
|
|
64 0.1601015567E-14
|
|
65 0.3024933735E-15
|
|
66 -0.1711240168E-01
|
|
67 -0.1012363391E-14
|
|
68 -0.5215168311E-14
|
|
69 -0.9218254697E-01
|
|
70 0.6742918476E-15
|
|
71 -0.5460119555E-15
|
|
72 -0.1282793014E-15
|
|
73 -0.5534233939E-15
|
|
74 0.5455903492E-01
|
|
75 -0.8666773560E-03
|
|
76 0.6997918939E-15
|
|
77 0.2668587191E-14
|
|
78 -0.1268923108E-14
|
|
79 0.1529518086E-14
|
|
80 0.7232857115E-15
|
|
81 -0.2102618927E+00
|
|
82 -0.8046803913E-15
|
|
83 -0.6505445891E-14
|
|
84 0.5634034993E-01
|
|
85 0.9283106195E-15
|
|
86 -0.4729591442E-15
|
|
87 -0.4553525168E-15
|
|
88 0.3678490909E-15
|
|
89 0.6091348315E-01
|
|
90 0.3534836033E-01
|
|
91 0.1837295541E-14
|
|
92 -0.1808157523E-14
|
|
93 0.5823848209E-15
|
|
94 -0.2170010793E-16
|
|
95 0.2901067768E-01
|
|
96 -0.6893419543E-15
|
|
97 0.3284629297E-15
|
|
98 0.4060400245E-15
|
|
99 -0.3975446659E-15
|
|
100 -0.1078554319E+00
|
|
101 0.1534322992E-16
|
|
102 -0.1029315058E-15
|
|
103 0.8929573958E-16
|
|
104 -0.1995788052E-15
|
|
105 0.2888517295E-01
|
|
106 -0.7407290784E-15
|
|
107 -0.9342046987E-15
|
|
108 0.6621941348E-15
|
|
109 -0.3375667534E-15
|
|
110 -0.2243963516E-02
|
|
111 -0.2295729984E-14
|
|
112 0.3478098071E-14
|
|
113 0.4826678825E-15
|
|
114 0.6510609802E-15
|
|
115 -0.1006829476E-01
|
|
116 -0.1078973011E-14
|
|
117 0.8817107995E-15
|
|
118 -0.8377956642E-15
|
|
119 0.6302268654E-16
|
|
120 -0.2492996862E-02
|
|
Sym= 1
|
|
Ene= 0.764546349129156
|
|
Spin= Alpha
|
|
Occup= 1.602608076763400E-002
|
|
1 -0.6816215670E-16
|
|
2 -0.1179480147E-14
|
|
3 0.2121983898E-14
|
|
4 0.1249783313E-15
|
|
5 -0.1082768970E-15
|
|
6 0.6545982361E-01
|
|
7 -0.3749977474E-14
|
|
8 -0.1371537141E-14
|
|
9 0.6790302582E+00
|
|
10 -0.1749993655E-15
|
|
11 0.3333475428E-15
|
|
12 -0.1583480204E-15
|
|
13 -0.1013174255E-14
|
|
14 -0.1364400564E+00
|
|
15 -0.9222893527E-01
|
|
16 -0.3389319345E-15
|
|
17 0.2453619109E-15
|
|
18 -0.5583177494E-14
|
|
19 0.1503721863E-16
|
|
20 0.4228283113E-15
|
|
21 0.1321066233E+01
|
|
22 -0.8763154696E-15
|
|
23 -0.1914652173E-14
|
|
24 -0.2476788898E+01
|
|
25 0.1079340649E-15
|
|
26 0.8555746202E-16
|
|
27 -0.1934927177E-15
|
|
28 -0.2005723500E-15
|
|
29 -0.6535692594E-01
|
|
30 0.3794575050E-01
|
|
31 -0.5321176938E-15
|
|
32 -0.7427125488E-15
|
|
33 0.2616198937E-14
|
|
34 -0.8612843700E-15
|
|
35 -0.2497748566E-15
|
|
36 0.6554762555E-01
|
|
37 0.2425285138E-14
|
|
38 0.1146091916E-14
|
|
39 0.6790188018E+00
|
|
40 -0.8578151441E-15
|
|
41 0.1184761067E-14
|
|
42 -0.3269462117E-15
|
|
43 -0.5677935727E-15
|
|
44 0.1161849380E-01
|
|
45 0.1644291037E+00
|
|
46 0.4850349222E-15
|
|
47 -0.7251935936E-15
|
|
48 0.8906834191E-15
|
|
49 0.8569786586E-15
|
|
50 0.8441723978E-15
|
|
51 0.5784471970E-02
|
|
52 0.5046384007E-16
|
|
53 -0.1936809183E-14
|
|
54 -0.2112587823E+00
|
|
55 -0.4657699070E-15
|
|
56 0.4679591904E-15
|
|
57 -0.2189187867E-17
|
|
58 0.8792477897E-16
|
|
59 0.1936389610E-01
|
|
60 0.5522494158E-02
|
|
61 -0.7977550610E-16
|
|
62 0.5414593601E-15
|
|
63 0.2458072973E-14
|
|
64 -0.4861439076E-15
|
|
65 0.2909079325E-15
|
|
66 -0.3409884916E-01
|
|
67 0.2023248050E-14
|
|
68 0.2771850694E-14
|
|
69 0.1538664921E+00
|
|
70 -0.3415579671E-15
|
|
71 -0.5313150368E-16
|
|
72 0.3946896730E-15
|
|
73 0.1201137348E-15
|
|
74 -0.5866981409E-02
|
|
75 0.3372023472E-02
|
|
76 -0.3741743541E-15
|
|
77 -0.3113074076E-15
|
|
78 0.1227621250E-16
|
|
79 -0.2047130771E-15
|
|
80 -0.3030882564E-15
|
|
81 0.5858417485E-02
|
|
82 0.7266048120E-15
|
|
83 0.4783547304E-14
|
|
84 -0.2112481736E+00
|
|
85 -0.1659344884E-15
|
|
86 0.4930544025E-16
|
|
87 0.1166300551E-15
|
|
88 0.4350699699E-16
|
|
89 0.4903259019E-02
|
|
90 -0.1958614744E-01
|
|
91 0.8186027049E-15
|
|
92 0.7577900878E-15
|
|
93 0.6326528055E-18
|
|
94 -0.2406997314E-15
|
|
95 0.2338593974E+00
|
|
96 0.6170356826E-15
|
|
97 -0.5135782920E-16
|
|
98 -0.7812491977E-16
|
|
99 0.2399686141E-15
|
|
100 -0.5044259021E-01
|
|
101 -0.1140948092E-14
|
|
102 0.3672958112E-15
|
|
103 0.4371691952E-15
|
|
104 0.2701891622E-15
|
|
105 0.1870781444E-01
|
|
106 -0.1116355892E-14
|
|
107 0.9728623209E-15
|
|
108 -0.5965784153E-15
|
|
109 -0.4364898849E-15
|
|
110 -0.1300323806E-01
|
|
111 -0.1145741521E-14
|
|
112 -0.1515351571E-14
|
|
113 0.1366465494E-15
|
|
114 0.5866964315E-16
|
|
115 0.1871298745E-01
|
|
116 -0.2596608379E-15
|
|
117 0.1024135860E-14
|
|
118 0.3512696595E-15
|
|
119 -0.4433122686E-15
|
|
120 -0.5044357734E-01
|
|
Sym= 1
|
|
Ene= 1.71257461016750
|
|
Spin= Alpha
|
|
Occup= 1.555969132041270E-002
|
|
1 0.1841997033E-14
|
|
2 0.4718666198E-14
|
|
3 -0.5714107319E-14
|
|
4 -0.2253063291E-15
|
|
5 -0.3332540473E-15
|
|
6 0.1069411551E-01
|
|
7 0.2358762529E-14
|
|
8 0.2118310736E-14
|
|
9 -0.1540702239E-02
|
|
10 -0.1077720501E-14
|
|
11 0.5022418658E-15
|
|
12 0.5754766877E-15
|
|
13 0.1010808843E-14
|
|
14 0.2677052738E-02
|
|
15 -0.8093200746E-02
|
|
16 0.1418189140E-14
|
|
17 0.1998756467E-15
|
|
18 0.4221809726E-14
|
|
19 0.1085903118E-14
|
|
20 -0.6635089925E-15
|
|
21 0.1724247744E-01
|
|
22 -0.8500320763E-15
|
|
23 0.1617169509E-14
|
|
24 0.2382993766E-02
|
|
25 -0.1036963050E-14
|
|
26 0.1403169751E-14
|
|
27 -0.3662053999E-15
|
|
28 -0.4298143357E-15
|
|
29 0.1692886972E-02
|
|
30 -0.9806035094E-03
|
|
31 -0.1785458331E-15
|
|
32 0.6178904423E-17
|
|
33 -0.1447942697E-14
|
|
34 -0.5984356283E-15
|
|
35 -0.1392895876E-14
|
|
36 0.1073411044E-01
|
|
37 0.4787566650E-15
|
|
38 0.1618181670E-15
|
|
39 -0.1518170484E-02
|
|
40 0.5825853443E-15
|
|
41 -0.8120766806E-15
|
|
42 0.2294898624E-15
|
|
43 0.6182798318E-15
|
|
44 0.8366715678E-02
|
|
45 0.1735953914E-02
|
|
46 -0.3984283213E-15
|
|
47 0.1707524002E-14
|
|
48 0.3863321757E-14
|
|
49 0.1844135028E-15
|
|
50 -0.6411465296E-15
|
|
51 -0.4395661193E-01
|
|
52 0.6752009153E-15
|
|
53 0.2938674717E-14
|
|
54 0.2510229154E-01
|
|
55 -0.6881571466E-15
|
|
56 0.4627249609E-15
|
|
57 0.2254299449E-15
|
|
58 0.2615607145E-15
|
|
59 -0.2727871970E-02
|
|
60 -0.3295262910E-01
|
|
61 -0.2228420490E-15
|
|
62 0.2301015502E-15
|
|
63 -0.7292676337E-14
|
|
64 -0.1320384185E-14
|
|
65 -0.1235251878E-14
|
|
66 -0.3107167581E+00
|
|
67 0.5460341912E-14
|
|
68 -0.7812476564E-15
|
|
69 0.3722766902E-01
|
|
70 -0.1708711282E-15
|
|
71 -0.3155386426E-17
|
|
72 0.1740275831E-15
|
|
73 -0.1019720053E-15
|
|
74 -0.2271197096E+00
|
|
75 0.1311215698E+00
|
|
76 -0.2104052770E-16
|
|
77 0.3131931613E-14
|
|
78 0.5672887804E-16
|
|
79 0.2289577034E-15
|
|
80 0.2446137751E-14
|
|
81 -0.4390945211E-01
|
|
82 -0.1343100643E-14
|
|
83 -0.6380081463E-14
|
|
84 0.2511942461E-01
|
|
85 0.3414395133E-16
|
|
86 -0.2010250438E-15
|
|
87 0.1668804542E-15
|
|
88 0.7788517454E-15
|
|
89 0.2716850736E-01
|
|
90 0.1880017202E-01
|
|
91 0.8007214330E-15
|
|
92 -0.1776664081E-14
|
|
93 -0.1155933842E-15
|
|
94 -0.1874691816E-15
|
|
95 -0.3554919416E-03
|
|
96 -0.2571586085E-14
|
|
97 0.1511405194E-14
|
|
98 -0.4484269966E-15
|
|
99 -0.5685180352E-15
|
|
100 0.1794143403E-02
|
|
101 -0.2331785888E-14
|
|
102 0.2148328658E-14
|
|
103 0.1204830606E-15
|
|
104 -0.2177219571E-15
|
|
105 -0.1024687314E-01
|
|
106 -0.1915422171E-14
|
|
107 -0.3161405871E-15
|
|
108 0.3243187050E-15
|
|
109 0.3422860015E-16
|
|
110 0.1142279348E+01
|
|
111 -0.2680049209E-14
|
|
112 0.2812241728E-14
|
|
113 0.9164682638E-15
|
|
114 0.1234058631E-14
|
|
115 -0.1024962606E-01
|
|
116 -0.2053963138E-14
|
|
117 0.9723014223E-15
|
|
118 -0.3407981439E-15
|
|
119 0.4466900730E-15
|
|
120 0.1784661781E-02
|
|
Sym= 1
|
|
Ene= 0.532188508130819
|
|
Spin= Alpha
|
|
Occup= 1.555841689091720E-002
|
|
1 0.8717581859E-15
|
|
2 0.1972711132E-14
|
|
3 -0.2264496799E-14
|
|
4 -0.2044556117E-14
|
|
5 0.1271103712E-15
|
|
6 0.3323670417E-01
|
|
7 0.1323734429E-14
|
|
8 0.1019740089E-14
|
|
9 0.2304765370E-01
|
|
10 -0.7295082860E-15
|
|
11 0.4752343221E-15
|
|
12 0.2542732533E-15
|
|
13 0.4286950841E-15
|
|
14 0.3382958347E-01
|
|
15 0.7889540063E-02
|
|
16 -0.8369591955E-16
|
|
17 0.1324426814E-14
|
|
18 -0.2890106221E-14
|
|
19 0.1012977092E-14
|
|
20 0.1048889319E-14
|
|
21 0.8050525018E-01
|
|
22 -0.1322776871E-14
|
|
23 -0.2626555388E-15
|
|
24 -0.2571355131E-01
|
|
25 -0.7317978118E-15
|
|
26 0.2948814245E-15
|
|
27 0.4369164980E-15
|
|
28 0.1252438877E-15
|
|
29 0.2814456746E-01
|
|
30 0.5722515334E-02
|
|
31 -0.1092145546E-15
|
|
32 0.2767123991E-16
|
|
33 0.2487624479E-14
|
|
34 0.4949985391E-15
|
|
35 0.2569154682E-15
|
|
36 -0.2302095566E-01
|
|
37 -0.2842223801E-15
|
|
38 0.4009194657E-15
|
|
39 0.6651114098E-01
|
|
40 0.1582296054E-15
|
|
41 -0.1008189343E-15
|
|
42 -0.5741211139E-16
|
|
43 0.3437893151E-15
|
|
44 -0.9723626237E-02
|
|
45 0.2965546956E-01
|
|
46 -0.2020086974E-15
|
|
47 -0.5431933600E-15
|
|
48 0.2155931296E-14
|
|
49 -0.8514359148E-15
|
|
50 0.5713313006E-15
|
|
51 -0.3496342696E+00
|
|
52 0.4459593798E-14
|
|
53 0.3059169032E-14
|
|
54 -0.6874172580E-01
|
|
55 0.4668124314E-15
|
|
56 -0.5822488563E-15
|
|
57 0.1154356466E-15
|
|
58 0.6469044563E-15
|
|
59 -0.2169258244E+00
|
|
60 -0.5734281380E-01
|
|
61 -0.2238297891E-15
|
|
62 -0.6246003167E-15
|
|
63 -0.7125060672E-14
|
|
64 0.1072737469E-14
|
|
65 0.1098729547E-14
|
|
66 0.3305228743E+00
|
|
67 0.2051667904E-14
|
|
68 -0.3359131071E-14
|
|
69 0.9292536391E-01
|
|
70 0.1131097319E-15
|
|
71 -0.1984530351E-15
|
|
72 0.8534351788E-16
|
|
73 0.3497573121E-15
|
|
74 0.1585811433E+00
|
|
75 -0.1121882491E+01
|
|
76 0.6996911070E-15
|
|
77 0.6736056358E-15
|
|
78 0.4041629113E-14
|
|
79 0.4452916623E-16
|
|
80 0.2780724157E-15
|
|
81 0.1602805043E+00
|
|
82 -0.1275025393E-14
|
|
83 -0.2366937269E-14
|
|
84 -0.1372405375E+00
|
|
85 0.3570380538E-15
|
|
86 -0.1213838136E-15
|
|
87 -0.2356557154E-15
|
|
88 0.4347921725E-15
|
|
89 -0.7727919716E-02
|
|
90 -0.2267703816E+00
|
|
91 0.7523963829E-15
|
|
92 -0.9051622069E-15
|
|
93 0.8766876249E-15
|
|
94 -0.5206957243E-15
|
|
95 0.4915269369E-02
|
|
96 -0.9992709955E-15
|
|
97 0.1183145874E-14
|
|
98 -0.3001704280E-15
|
|
99 -0.1713799565E-15
|
|
100 -0.2133321035E-02
|
|
101 0.1524000791E-14
|
|
102 0.5495287275E-15
|
|
103 -0.5860957474E-15
|
|
104 0.3717889662E-15
|
|
105 0.2991577233E-01
|
|
106 0.8564253064E-15
|
|
107 -0.2250271557E-14
|
|
108 -0.2292731430E-15
|
|
109 0.2057857596E-15
|
|
110 -0.2403972710E+00
|
|
111 -0.1269809608E-14
|
|
112 0.1269633438E-14
|
|
113 0.7036155652E-15
|
|
114 0.4454159452E-15
|
|
115 0.2845805260E-01
|
|
116 -0.2425876033E-14
|
|
117 0.1511065143E-14
|
|
118 0.1021155474E-15
|
|
119 0.3267535746E-15
|
|
120 -0.8531758852E-02
|
|
Sym= 1
|
|
Ene= 0.531666875832355
|
|
Spin= Alpha
|
|
Occup= 1.375557313506320E-002
|
|
1 -0.1742085036E-15
|
|
2 -0.1739454106E-15
|
|
3 -0.1044411923E-14
|
|
4 -0.2256982424E-15
|
|
5 -0.5227435737E-15
|
|
6 0.3362686649E-01
|
|
7 0.9503464927E-15
|
|
8 0.1402205147E-14
|
|
9 0.2326351201E-01
|
|
10 0.1046976057E-15
|
|
11 -0.3362663347E-15
|
|
12 0.2315693259E-15
|
|
13 -0.7890181243E-15
|
|
14 -0.3397175659E-01
|
|
15 0.7606113239E-02
|
|
16 -0.8238662403E-16
|
|
17 0.3530858104E-16
|
|
18 0.6359783559E-15
|
|
19 0.1267601362E-14
|
|
20 0.2214704906E-14
|
|
21 0.1591235931E+00
|
|
22 -0.5179446766E-15
|
|
23 -0.1871897705E-14
|
|
24 -0.1375366088E+00
|
|
25 0.1159384868E-14
|
|
26 -0.9221906327E-15
|
|
27 -0.2371942572E-15
|
|
28 0.3749790569E-15
|
|
29 0.7003082866E-02
|
|
30 -0.2263318275E+00
|
|
31 -0.2976870663E-15
|
|
32 -0.7169737762E-15
|
|
33 0.4672666654E-14
|
|
34 0.8032937269E-15
|
|
35 0.9691463297E-15
|
|
36 0.3321131737E+00
|
|
37 0.8439970015E-15
|
|
38 -0.3675876548E-15
|
|
39 0.9309421980E-01
|
|
40 -0.7237255702E-15
|
|
41 0.1255518565E-14
|
|
42 -0.5317921147E-15
|
|
43 -0.1455001814E-15
|
|
44 -0.1541063657E+00
|
|
45 -0.1121907884E+01
|
|
46 -0.8579938465E-15
|
|
47 -0.1863896470E-14
|
|
48 0.5165861426E-14
|
|
49 -0.2942750375E-15
|
|
50 0.1184955159E-14
|
|
51 -0.3512071858E+00
|
|
52 0.4506003393E-14
|
|
53 -0.3067947571E-14
|
|
54 -0.6881826953E-01
|
|
55 0.3245450354E-15
|
|
56 0.4836864361E-15
|
|
57 -0.8082311097E-15
|
|
58 -0.1329528273E-15
|
|
59 0.2175099978E+00
|
|
60 -0.5823722513E-01
|
|
61 -0.2639646029E-15
|
|
62 -0.1229986228E-14
|
|
63 0.2038735559E-14
|
|
64 0.6873798431E-15
|
|
65 -0.8991258213E-15
|
|
66 -0.2344333976E-01
|
|
67 0.2011091601E-14
|
|
68 0.6185997537E-14
|
|
69 0.6663183413E-01
|
|
70 0.4679652602E-15
|
|
71 -0.3318395900E-15
|
|
72 -0.1361264387E-15
|
|
73 -0.1198195187E-15
|
|
74 0.9799972143E-02
|
|
75 0.2958875020E-01
|
|
76 0.2645349073E-15
|
|
77 -0.4052391409E-15
|
|
78 -0.4815483751E-14
|
|
79 0.3248885994E-15
|
|
80 -0.9715949083E-15
|
|
81 0.8093980413E-01
|
|
82 -0.1560322969E-14
|
|
83 0.4367104723E-14
|
|
84 -0.2581499823E-01
|
|
85 -0.6613794629E-15
|
|
86 0.6284243749E-15
|
|
87 0.3295537448E-16
|
|
88 0.1695962699E-15
|
|
89 -0.2830654787E-01
|
|
90 0.5654548413E-02
|
|
91 -0.5528677097E-15
|
|
92 0.1708374358E-15
|
|
93 -0.3649906656E-15
|
|
94 0.9535188995E-15
|
|
95 0.2829990368E-01
|
|
96 0.1463534263E-14
|
|
97 -0.1529962133E-14
|
|
98 -0.2488625852E-16
|
|
99 0.3488294097E-16
|
|
100 -0.2394695380E+00
|
|
101 -0.9763070208E-15
|
|
102 -0.1094131252E-14
|
|
103 -0.2080855687E-15
|
|
104 0.4902895913E-15
|
|
105 0.2978894208E-01
|
|
106 -0.9611656744E-15
|
|
107 0.1535461117E-14
|
|
108 -0.3405773130E-15
|
|
109 -0.1099888476E-14
|
|
110 -0.2139422534E-02
|
|
111 0.6792657896E-15
|
|
112 -0.6336434978E-15
|
|
113 0.3700295195E-15
|
|
114 -0.4048923158E-15
|
|
115 0.4930281393E-02
|
|
116 -0.7576637714E-15
|
|
117 0.4017481184E-15
|
|
118 -0.2959200407E-15
|
|
119 0.3368449967E-15
|
|
120 -0.8507600280E-02
|
|
Sym= 1
|
|
Ene= 0.765551669389193
|
|
Spin= Alpha
|
|
Occup= 1.341097525799680E-002
|
|
1 0.2863413798E-15
|
|
2 0.1202535201E-14
|
|
3 -0.3523773095E-14
|
|
4 -0.3634111670E-15
|
|
5 -0.5158688587E-15
|
|
6 0.6556322979E-01
|
|
7 -0.1025449096E-14
|
|
8 -0.6524622641E-15
|
|
9 0.6790131448E+00
|
|
10 0.1045481747E-15
|
|
11 -0.3918559800E-15
|
|
12 0.2873084284E-15
|
|
13 0.2747392709E-15
|
|
14 0.1365928829E+00
|
|
15 -0.9227548579E-01
|
|
16 -0.6778076414E-15
|
|
17 -0.1592267172E-14
|
|
18 0.5676008605E-15
|
|
19 0.5249706194E-15
|
|
20 -0.1248398952E-14
|
|
21 0.5787144933E-02
|
|
22 0.8634562976E-15
|
|
23 -0.1596265489E-14
|
|
24 -0.2112496962E+00
|
|
25 -0.1003937389E-14
|
|
26 0.5151272317E-15
|
|
27 0.4888104150E-15
|
|
28 0.7864726059E-15
|
|
29 -0.4902045037E-02
|
|
30 -0.1953512113E-01
|
|
31 0.3713779083E-15
|
|
32 -0.2672077418E-15
|
|
33 -0.5130438109E-14
|
|
34 -0.7902730350E-15
|
|
35 0.1096150303E-14
|
|
36 -0.3410280362E-01
|
|
37 -0.1171851869E-14
|
|
38 -0.1352710746E-14
|
|
39 0.1538669038E+00
|
|
40 0.9153498932E-16
|
|
41 -0.1842208650E-15
|
|
42 0.9268412399E-16
|
|
43 0.6496350467E-15
|
|
44 0.5852805676E-02
|
|
45 0.3391278136E-02
|
|
46 0.1035886337E-14
|
|
47 0.1795111350E-14
|
|
48 -0.2770818639E-14
|
|
49 0.8147475518E-15
|
|
50 -0.1410638546E-15
|
|
51 0.5852532542E-02
|
|
52 -0.2925098291E-14
|
|
53 0.1427429524E-14
|
|
54 -0.2112421735E+00
|
|
55 0.1086742152E-14
|
|
56 -0.7506279470E-15
|
|
57 -0.3361137506E-15
|
|
58 0.2110580040E-15
|
|
59 -0.1940616115E-01
|
|
60 0.5554825212E-02
|
|
61 0.1707721951E-15
|
|
62 0.1837357340E-14
|
|
63 0.7558865811E-15
|
|
64 0.1972495232E-14
|
|
65 0.1283203946E-14
|
|
66 0.6547312499E-01
|
|
67 -0.3712665578E-14
|
|
68 -0.2070472575E-14
|
|
69 0.6790063089E+00
|
|
70 0.7977226124E-15
|
|
71 -0.5636761562E-15
|
|
72 -0.2340461251E-15
|
|
73 -0.9933240373E-15
|
|
74 -0.1164225352E-01
|
|
75 0.1642794272E+00
|
|
76 0.6218597330E-15
|
|
77 0.3358279833E-14
|
|
78 -0.1784946969E-14
|
|
79 0.5372545419E-15
|
|
80 -0.4917501631E-15
|
|
81 0.1321054743E+01
|
|
82 -0.3864213195E-15
|
|
83 0.1029091330E-14
|
|
84 -0.2476782187E+01
|
|
85 0.1261144787E-14
|
|
86 -0.8370361746E-15
|
|
87 -0.4241092195E-15
|
|
88 0.1044875136E-15
|
|
89 0.6553283987E-01
|
|
90 0.3763234255E-01
|
|
91 0.3813958903E-14
|
|
92 -0.2515098103E-15
|
|
93 0.1654469718E-14
|
|
94 -0.1040406745E-14
|
|
95 0.1870805412E-01
|
|
96 -0.1871137139E-15
|
|
97 0.2572289962E-15
|
|
98 0.3977748526E-15
|
|
99 0.3972756264E-15
|
|
100 -0.1300384442E-01
|
|
101 0.6590296020E-15
|
|
102 -0.1965048165E-16
|
|
103 0.4365297184E-15
|
|
104 -0.3898046090E-15
|
|
105 0.1871113185E-01
|
|
106 -0.3826056789E-15
|
|
107 0.1192514321E-14
|
|
108 0.1129353566E-14
|
|
109 -0.4224906703E-15
|
|
110 -0.5043666322E-01
|
|
111 -0.1793212241E-14
|
|
112 0.1723239151E-14
|
|
113 0.1631985755E-15
|
|
114 0.4442796057E-15
|
|
115 0.2338628559E+00
|
|
116 0.1840436117E-14
|
|
117 0.3943343496E-15
|
|
118 -0.2288738705E-15
|
|
119 -0.1486501975E-14
|
|
120 -0.5043950447E-01
|
|
Sym= 1
|
|
Ene= 0.549045579534937
|
|
Spin= Alpha
|
|
Occup= 1.149690389562870E-002
|
|
1 0.6034119926E-15
|
|
2 0.8161135065E-15
|
|
3 -0.2785310126E-14
|
|
4 0.2906411746E-15
|
|
5 -0.3619929722E-15
|
|
6 0.4269825105E-01
|
|
7 -0.1117641679E-14
|
|
8 0.4121782997E-15
|
|
9 -0.6263602118E-02
|
|
10 -0.2387342295E-15
|
|
11 -0.4961861116E-15
|
|
12 0.7349191100E-15
|
|
13 -0.1359316945E-14
|
|
14 -0.1371170725E-01
|
|
15 -0.1013676688E-01
|
|
16 0.2606178941E-15
|
|
17 0.6872279403E-15
|
|
18 -0.8962321591E-15
|
|
19 0.3645429870E-15
|
|
20 -0.4197266500E-16
|
|
21 0.7277919720E-01
|
|
22 0.1903763363E-14
|
|
23 -0.1909340594E-15
|
|
24 -0.5520291840E-03
|
|
25 0.3819979610E-15
|
|
26 -0.7610541373E-15
|
|
27 0.3790565250E-15
|
|
28 -0.7339623480E-16
|
|
29 -0.1163274465E-01
|
|
30 -0.2673492171E-01
|
|
31 0.7467462003E-16
|
|
32 0.9546184839E-15
|
|
33 -0.2145335326E-15
|
|
34 0.2103593460E-15
|
|
35 0.8885738962E-15
|
|
36 0.2221566511E+00
|
|
37 -0.2285216935E-14
|
|
38 -0.8154075703E-15
|
|
39 -0.8119634160E-01
|
|
40 -0.6278623800E-15
|
|
41 0.2334163389E-15
|
|
42 0.3944455135E-15
|
|
43 -0.4256398797E-15
|
|
44 0.2401113035E+00
|
|
45 -0.1023509253E+00
|
|
46 -0.6237868405E-15
|
|
47 0.1049944109E-14
|
|
48 0.7049887178E-15
|
|
49 0.4708125181E-15
|
|
50 -0.4558604774E-15
|
|
51 0.2051424373E+00
|
|
52 0.3145324142E-15
|
|
53 -0.9934158434E-16
|
|
54 -0.3749953395E-01
|
|
55 -0.1244025224E-14
|
|
56 0.6058030272E-15
|
|
57 0.6382211741E-15
|
|
58 0.7315343892E-15
|
|
59 0.8714598960E+00
|
|
60 -0.8090843273E+00
|
|
61 -0.5915039684E-15
|
|
62 -0.2867956830E-14
|
|
63 0.5342690875E-14
|
|
64 -0.1539562249E-16
|
|
65 0.6642694045E-15
|
|
66 -0.1798426315E+00
|
|
67 0.5089332712E-16
|
|
68 0.4444196264E-14
|
|
69 -0.3258257497E-02
|
|
70 -0.4574809455E-15
|
|
71 0.7220010768E-15
|
|
72 -0.2645189773E-15
|
|
73 0.3291647868E-15
|
|
74 0.7332093793E-01
|
|
75 0.1309064793E+00
|
|
76 0.9832697447E-15
|
|
77 0.1419952462E-15
|
|
78 -0.2810958177E-14
|
|
79 0.9196516116E-15
|
|
80 0.6363431089E-15
|
|
81 -0.6479250286E-01
|
|
82 -0.1519415826E-15
|
|
83 0.2362945979E-14
|
|
84 0.2741932464E-01
|
|
85 -0.2761378096E-15
|
|
86 0.1766756224E-15
|
|
87 0.9946176266E-16
|
|
88 0.5936163332E-15
|
|
89 0.3681406877E-04
|
|
90 0.3788142913E-01
|
|
91 -0.7059232098E-15
|
|
92 0.1575728051E-14
|
|
93 0.6122004778E-15
|
|
94 -0.1194640742E-15
|
|
95 -0.5940856407E-02
|
|
96 -0.7231243564E-15
|
|
97 -0.2936292270E-15
|
|
98 -0.1326816463E-15
|
|
99 -0.3766076012E-15
|
|
100 0.2875797531E-01
|
|
101 -0.3992696531E-15
|
|
102 0.7206595028E-15
|
|
103 0.3095751965E-15
|
|
104 -0.4015291433E-15
|
|
105 -0.2413079816E+00
|
|
106 0.1491826578E-14
|
|
107 -0.5929077084E-15
|
|
108 -0.7099661232E-15
|
|
109 -0.9863994268E-17
|
|
110 0.2619270334E-01
|
|
111 -0.1338689730E-14
|
|
112 -0.8639238871E-15
|
|
113 0.9735711507E-15
|
|
114 0.1695599135E-15
|
|
115 -0.2511399912E-02
|
|
116 -0.8569383861E-15
|
|
117 0.1274908526E-14
|
|
118 0.1004249886E-14
|
|
119 0.1812472018E-15
|
|
120 0.2323376357E-02
|
|
Sym= 1
|
|
Ene= 0.449101573693460
|
|
Spin= Alpha
|
|
Occup= 1.149215314776430E-002
|
|
1 -0.7580572532E-15
|
|
2 -0.6358000334E-15
|
|
3 0.9491393452E-15
|
|
4 0.1805954177E-14
|
|
5 0.3613205112E-15
|
|
6 0.9128444723E+00
|
|
7 0.1039448267E-14
|
|
8 0.2620326019E-15
|
|
9 0.1152001629E+00
|
|
10 0.3381755008E-15
|
|
11 -0.2915217902E-15
|
|
12 -0.4665317465E-16
|
|
13 -0.7577560270E-15
|
|
14 0.2912883896E-02
|
|
15 -0.7250586466E+00
|
|
16 0.2515311629E-15
|
|
17 -0.1173526599E-14
|
|
18 0.2690919290E-14
|
|
19 -0.3011903212E-15
|
|
20 0.1113095189E-14
|
|
21 -0.6068266923E+00
|
|
22 0.2638353166E-14
|
|
23 -0.5855452780E-15
|
|
24 -0.1256714378E+00
|
|
25 0.1258184832E-14
|
|
26 -0.1452388630E-14
|
|
27 0.1942038890E-15
|
|
28 0.7442886365E-15
|
|
29 -0.3519557260E+00
|
|
30 0.4703445420E-01
|
|
31 0.3666806895E-15
|
|
32 0.6816758902E-15
|
|
33 -0.2266465344E-14
|
|
34 0.8387610430E-15
|
|
35 0.1786326834E-14
|
|
36 0.1712973997E-01
|
|
37 -0.3120263573E-14
|
|
38 -0.3148453305E-15
|
|
39 0.9218307363E-01
|
|
40 -0.9336687051E-15
|
|
41 0.4762837417E-15
|
|
42 0.4573851393E-15
|
|
43 -0.2500397541E-15
|
|
44 0.2802844626E-01
|
|
45 0.4680751098E-01
|
|
46 0.9864395041E-15
|
|
47 -0.3818846060E-15
|
|
48 0.3520947781E-15
|
|
49 0.2532884860E-15
|
|
50 0.3430287767E-15
|
|
51 0.2101915338E+00
|
|
52 -0.3418411908E-14
|
|
53 -0.1721298190E-14
|
|
54 -0.5635818290E-01
|
|
55 0.4624886127E-15
|
|
56 -0.1472255142E-15
|
|
57 -0.3152625443E-15
|
|
58 0.3376630951E-15
|
|
59 -0.1671217639E-03
|
|
60 0.7040839845E-01
|
|
61 -0.4199415929E-15
|
|
62 -0.2375053663E-14
|
|
63 0.7279737662E-14
|
|
64 0.1138932982E-14
|
|
65 0.5865289076E-15
|
|
66 0.1989994697E-01
|
|
67 -0.3730291353E-14
|
|
68 0.1386322828E-14
|
|
69 0.9282412708E-01
|
|
70 0.8100252740E-16
|
|
71 0.3058545992E-16
|
|
72 -0.1115873694E-15
|
|
73 -0.5052802637E-15
|
|
74 -0.2963822847E-01
|
|
75 0.4757104882E-01
|
|
76 -0.1580296348E-14
|
|
77 -0.2704791740E-15
|
|
78 -0.3129902863E-14
|
|
79 0.6720390736E-15
|
|
80 -0.6239107275E-15
|
|
81 -0.6118852801E+00
|
|
82 0.2481216500E-14
|
|
83 0.9906428217E-15
|
|
84 -0.1256920421E+00
|
|
85 -0.5519976132E-15
|
|
86 0.2708742486E-15
|
|
87 0.2811240447E-15
|
|
88 0.8268930466E-16
|
|
89 0.3551288376E+00
|
|
90 0.4623103236E-01
|
|
91 0.4068212208E-15
|
|
92 0.8316863459E-15
|
|
93 -0.1852746459E-15
|
|
94 -0.2382257782E-15
|
|
95 -0.2887471582E-01
|
|
96 0.9081460541E-15
|
|
97 -0.2095838673E-14
|
|
98 0.1728751322E-15
|
|
99 0.2804666070E-15
|
|
100 0.2237654672E-02
|
|
101 0.2858122261E-15
|
|
102 -0.1236749805E-14
|
|
103 0.5581706632E-15
|
|
104 -0.6407086011E-16
|
|
105 0.1006606420E-01
|
|
106 -0.2256447296E-15
|
|
107 0.9474322466E-15
|
|
108 -0.1951754979E-15
|
|
109 -0.1135708338E-14
|
|
110 0.2481860636E-02
|
|
111 -0.8188675199E-15
|
|
112 -0.1196310453E-14
|
|
113 0.6899720004E-16
|
|
114 -0.5097141960E-17
|
|
115 -0.2901235993E-01
|
|
116 0.1755615616E-15
|
|
117 0.4187765264E-15
|
|
118 -0.7319386270E-16
|
|
119 0.2781222068E-15
|
|
120 0.1078903786E+00
|
|
Sym= 1
|
|
Ene= 0.549728767152768
|
|
Spin= Alpha
|
|
Occup= 1.099109567020040E-002
|
|
1 -0.1451855956E-15
|
|
2 0.5614040672E-15
|
|
3 -0.1144522860E-14
|
|
4 -0.5762137915E-16
|
|
5 0.1350612826E-14
|
|
6 0.2221739548E+00
|
|
7 0.3665093549E-14
|
|
8 0.1024307706E-14
|
|
9 -0.8119433439E-01
|
|
10 -0.4080754850E-16
|
|
11 0.3314181731E-15
|
|
12 -0.2906115906E-15
|
|
13 0.6335009305E-15
|
|
14 -0.2087030821E+00
|
|
15 -0.1567790950E+00
|
|
16 -0.8125805003E-15
|
|
17 -0.9879417244E-15
|
|
18 0.4288351316E-14
|
|
19 -0.5426739609E-15
|
|
20 0.5549025461E-15
|
|
21 0.2051057533E+00
|
|
22 0.2103850009E-14
|
|
23 0.2624821994E-14
|
|
24 -0.3751366435E-01
|
|
25 0.8741388701E-15
|
|
26 -0.7715263009E-15
|
|
27 -0.1026119378E-15
|
|
28 -0.9800763454E-16
|
|
29 -0.1136424230E+01
|
|
30 -0.3501786311E+00
|
|
31 -0.7746880260E-16
|
|
32 0.6716960628E-15
|
|
33 0.8730235144E-15
|
|
34 0.7202944066E-15
|
|
35 0.8754445532E-15
|
|
36 -0.1798335209E+00
|
|
37 -0.3555819258E-14
|
|
38 0.7818974631E-15
|
|
39 -0.3247478254E-02
|
|
40 -0.5134285884E-15
|
|
41 0.1045759969E-15
|
|
42 0.4088531679E-15
|
|
43 0.4739385912E-15
|
|
44 0.7671639114E-01
|
|
45 -0.1289325920E+00
|
|
46 0.6080358937E-15
|
|
47 0.1796765872E-14
|
|
48 -0.8038983362E-15
|
|
49 -0.9113689595E-15
|
|
50 0.2114699520E-15
|
|
51 -0.6478765884E-01
|
|
52 -0.8443065732E-16
|
|
53 -0.1656161911E-15
|
|
54 0.2742232730E-01
|
|
55 0.2718358367E-15
|
|
56 0.2415644617E-16
|
|
57 -0.2959931025E-15
|
|
58 0.4703300920E-16
|
|
59 0.3279632283E-01
|
|
60 -0.1897612276E-01
|
|
61 -0.9385159732E-17
|
|
62 -0.1691501476E-14
|
|
63 0.2758623337E-14
|
|
64 0.4274045088E-15
|
|
65 0.1078730670E-15
|
|
66 0.4270096844E-01
|
|
67 -0.1705330527E-14
|
|
68 0.5343304781E-15
|
|
69 -0.6270662827E-02
|
|
70 -0.2490078696E-15
|
|
71 0.9631457994E-15
|
|
72 -0.7141377682E-15
|
|
73 -0.5594797223E-15
|
|
74 -0.1925623244E-02
|
|
75 0.1694547908E-01
|
|
76 0.3516383002E-15
|
|
77 0.3732545108E-15
|
|
78 -0.3245970463E-14
|
|
79 -0.3808579510E-15
|
|
80 0.9122541972E-15
|
|
81 0.7277478795E-01
|
|
82 0.1956176611E-14
|
|
83 -0.2123222852E-14
|
|
84 -0.5450294430E-03
|
|
85 -0.1792921380E-15
|
|
86 -0.3366816865E-17
|
|
87 0.1826586937E-15
|
|
88 0.4123938903E-15
|
|
89 -0.1733188749E-01
|
|
90 0.2344563982E-01
|
|
91 -0.1980089601E-14
|
|
92 -0.1354366106E-15
|
|
93 -0.3793046082E-15
|
|
94 0.1259209518E-15
|
|
95 -0.2413008316E+00
|
|
96 -0.9828101235E-15
|
|
97 -0.1376364605E-15
|
|
98 0.2334600733E-15
|
|
99 0.2302995199E-15
|
|
100 0.2619727661E-01
|
|
101 -0.4631602479E-15
|
|
102 0.5096399516E-15
|
|
103 -0.1531531002E-15
|
|
104 -0.7831983912E-16
|
|
105 -0.2523155767E-02
|
|
106 0.3517801052E-15
|
|
107 -0.1398207674E-15
|
|
108 -0.7054678722E-16
|
|
109 -0.7598519315E-17
|
|
110 0.2331137757E-02
|
|
111 -0.3318770122E-15
|
|
112 0.2891518296E-15
|
|
113 -0.2683882606E-15
|
|
114 -0.4161048599E-16
|
|
115 -0.5951532957E-02
|
|
116 -0.1342364587E-14
|
|
117 0.2400051081E-15
|
|
118 -0.2909812010E-15
|
|
119 0.4617121256E-15
|
|
120 0.2876397322E-01
|
|
Sym= 1
|
|
Ene= 0.763571244874825
|
|
Spin= Alpha
|
|
Occup= 1.098111640891470E-002
|
|
1 0.4930890513E-15
|
|
2 0.3093649268E-15
|
|
3 -0.1625809163E-14
|
|
4 -0.1607268970E-14
|
|
5 0.2030332753E-15
|
|
6 -0.3411443881E-01
|
|
7 0.6389204248E-16
|
|
8 0.7040421179E-15
|
|
9 0.1538676414E+00
|
|
10 -0.4425881709E-15
|
|
11 0.3037351050E-15
|
|
12 0.1388531445E-15
|
|
13 0.8146170172E-15
|
|
14 0.1836933965E-04
|
|
15 -0.6767737023E-02
|
|
16 -0.4303578829E-15
|
|
17 -0.1963161658E-16
|
|
18 -0.3353741763E-15
|
|
19 0.5892214922E-15
|
|
20 -0.1669490773E-14
|
|
21 0.5852323409E-02
|
|
22 -0.1275088784E-14
|
|
23 0.1349007051E-14
|
|
24 -0.2112362529E+00
|
|
25 -0.2926249672E-15
|
|
26 0.1066209011E-15
|
|
27 0.1860043638E-15
|
|
28 -0.6431850662E-16
|
|
29 0.1451211283E-01
|
|
30 0.1403688253E-01
|
|
31 -0.2380335375E-15
|
|
32 0.6022929784E-15
|
|
33 -0.1211048808E-15
|
|
34 -0.1024004105E-14
|
|
35 -0.1997152817E-15
|
|
36 0.6547571776E-01
|
|
37 0.1234026686E-14
|
|
38 0.2844799903E-16
|
|
39 0.6790112193E+00
|
|
40 0.4539226620E-16
|
|
41 -0.1090279752E-15
|
|
42 0.6363485582E-16
|
|
43 0.8006114582E-16
|
|
44 0.1480938847E+00
|
|
45 -0.7205334590E-01
|
|
46 0.7152135409E-16
|
|
47 -0.1864690719E-15
|
|
48 -0.9967538152E-15
|
|
49 0.1554891427E-14
|
|
50 0.4888112435E-15
|
|
51 0.1321053679E+01
|
|
52 -0.1229468711E-14
|
|
53 0.1234270103E-14
|
|
54 -0.2476781324E+01
|
|
55 0.1755024436E-15
|
|
56 -0.4511850309E-15
|
|
57 0.2756824357E-15
|
|
58 -0.3553956742E-15
|
|
59 -0.1764701209E-03
|
|
60 -0.7557742485E-01
|
|
61 0.7421972128E-15
|
|
62 0.3037430906E-14
|
|
63 -0.5484503026E-14
|
|
64 0.6957506170E-15
|
|
65 -0.1470330092E-15
|
|
66 0.6557177814E-01
|
|
67 0.4347301969E-15
|
|
68 -0.2300616728E-14
|
|
69 0.6790009116E+00
|
|
70 0.2037711003E-15
|
|
71 -0.4087680751E-15
|
|
72 0.2049971986E-15
|
|
73 0.1607212588E-16
|
|
74 -0.1482076795E+00
|
|
75 -0.7215526260E-01
|
|
76 0.1181172410E-14
|
|
77 0.3007002356E-14
|
|
78 0.1293641232E-14
|
|
79 -0.3089192750E-15
|
|
80 0.1481815021E-14
|
|
81 0.5777124026E-02
|
|
82 -0.7630430672E-15
|
|
83 -0.2593394931E-14
|
|
84 -0.2112469734E+00
|
|
85 0.4841528436E-15
|
|
86 -0.2604766018E-15
|
|
87 -0.2236769870E-15
|
|
88 0.3538052557E-15
|
|
89 -0.1446803260E-01
|
|
90 0.1400679028E-01
|
|
91 -0.7501796826E-16
|
|
92 -0.2118865165E-15
|
|
93 0.1482373420E-15
|
|
94 -0.4246771240E-15
|
|
95 0.1871272151E-01
|
|
96 -0.1474304762E-14
|
|
97 0.1513439897E-14
|
|
98 -0.3642051915E-15
|
|
99 -0.2212174187E-15
|
|
100 -0.5044669290E-01
|
|
101 0.4662165173E-15
|
|
102 0.6882637437E-15
|
|
103 -0.2069042117E-15
|
|
104 0.5999437701E-16
|
|
105 0.2338653197E+00
|
|
106 -0.5698355085E-16
|
|
107 -0.5421354689E-17
|
|
108 0.3289297566E-15
|
|
109 0.6306178856E-16
|
|
110 -0.5044196056E-01
|
|
111 -0.1844405329E-14
|
|
112 0.2471711787E-14
|
|
113 0.3277660427E-15
|
|
114 0.2362148334E-15
|
|
115 0.1870947750E-01
|
|
116 -0.1216673036E-14
|
|
117 0.1026268970E-14
|
|
118 -0.2877520832E-16
|
|
119 -0.3861370077E-15
|
|
120 -0.1299161279E-01
|
|
Sym= 1
|
|
Ene= 0.532450950651475
|
|
Spin= Alpha
|
|
Occup= 1.068430141388030E-002
|
|
1 -0.1020006528E-14
|
|
2 -0.3258761127E-14
|
|
3 0.4039737818E-14
|
|
4 -0.7174547278E-15
|
|
5 -0.2438990417E-15
|
|
6 0.3306389537E+00
|
|
7 0.2884630621E-14
|
|
8 0.2072581110E-14
|
|
9 0.9293338871E-01
|
|
10 0.4621007139E-15
|
|
11 -0.4192568065E-15
|
|
12 -0.4284281415E-16
|
|
13 -0.2693078455E-15
|
|
14 0.8923183446E+00
|
|
15 0.6981759272E+00
|
|
16 0.1315945185E-16
|
|
17 0.1215634717E-14
|
|
18 -0.9936510074E-15
|
|
19 -0.9644521991E-15
|
|
20 0.1410025568E-14
|
|
21 0.1602253272E+00
|
|
22 0.1458262358E-14
|
|
23 0.9349256374E-15
|
|
24 -0.1372632164E+00
|
|
25 0.1123145085E-14
|
|
26 -0.1273844685E-14
|
|
27 0.1506998973E-15
|
|
28 0.1249039655E-15
|
|
29 0.2002233862E+00
|
|
30 0.1066896228E+00
|
|
31 0.2781269214E-15
|
|
32 0.2063869032E-14
|
|
33 0.1551465486E-14
|
|
34 0.1319751897E-14
|
|
35 0.8993739856E-15
|
|
36 0.3322675295E-01
|
|
37 0.9170658191E-15
|
|
38 0.1819254657E-14
|
|
39 0.2307401512E-01
|
|
40 0.2246014563E-15
|
|
41 -0.5430055626E-16
|
|
42 -0.1702997632E-15
|
|
43 0.4724158178E-16
|
|
44 -0.2375230424E-01
|
|
45 0.2536205829E-01
|
|
46 -0.4753809192E-15
|
|
47 -0.1278586580E-14
|
|
48 -0.3166527758E-14
|
|
49 -0.5445123867E-15
|
|
50 0.9776812781E-15
|
|
51 0.8049593027E-01
|
|
52 -0.3277366908E-15
|
|
53 -0.3612875644E-14
|
|
54 -0.2572156228E-01
|
|
55 0.7060727056E-15
|
|
56 -0.8081743287E-15
|
|
57 0.1021028547E-15
|
|
58 0.1889961310E-15
|
|
59 -0.1903377907E-01
|
|
60 0.2151279560E-01
|
|
61 0.9734478494E-16
|
|
62 -0.6700886873E-15
|
|
63 0.1857616368E-15
|
|
64 0.1445092132E-14
|
|
65 -0.7769070869E-15
|
|
66 -0.2302083476E-01
|
|
67 -0.3757712507E-14
|
|
68 -0.2066020747E-14
|
|
69 0.6651999058E-01
|
|
70 0.2328913086E-15
|
|
71 -0.4942330136E-16
|
|
72 -0.1834686963E-15
|
|
73 0.1954740906E-15
|
|
74 -0.2082980509E-01
|
|
75 -0.2325202251E-01
|
|
76 0.5362314396E-16
|
|
77 -0.2594089670E-14
|
|
78 0.2652935065E-14
|
|
79 0.5234796988E-15
|
|
80 -0.1082185139E-14
|
|
81 -0.3496962506E+00
|
|
82 0.3752223144E-15
|
|
83 -0.1981997224E-14
|
|
84 -0.6875098772E-01
|
|
85 -0.4096514917E-15
|
|
86 0.6275676818E-15
|
|
87 -0.2179166291E-15
|
|
88 -0.2897103758E-15
|
|
89 0.1581587068E+00
|
|
90 -0.1592158000E+00
|
|
91 -0.2044670241E-14
|
|
92 0.7738628053E-15
|
|
93 -0.9409157916E-15
|
|
94 0.7478483328E-15
|
|
95 0.2845339824E-01
|
|
96 0.8782500282E-15
|
|
97 0.1141059260E-14
|
|
98 -0.1406125862E-15
|
|
99 -0.3231219283E-15
|
|
100 -0.8543502129E-02
|
|
101 0.2700525716E-14
|
|
102 -0.3187411293E-14
|
|
103 -0.2411171929E-15
|
|
104 0.5182884433E-15
|
|
105 0.4906825892E-02
|
|
106 0.1750628156E-14
|
|
107 -0.4682814833E-15
|
|
108 -0.1262585558E-15
|
|
109 0.1540126742E-16
|
|
110 -0.2123307644E-02
|
|
111 0.1217266906E-14
|
|
112 0.1730694114E-15
|
|
113 -0.2150961218E-15
|
|
114 -0.6117806708E-15
|
|
115 0.2990814863E-01
|
|
116 -0.1309277995E-14
|
|
117 -0.3709732736E-15
|
|
118 0.3754252840E-16
|
|
119 0.6052640254E-15
|
|
120 -0.2403856349E+00
|
|
Sym= 1
|
|
Ene= 0.450091166408165
|
|
Spin= Alpha
|
|
Occup= 9.019076927452760E-003
|
|
1 0.1037789926E-15
|
|
2 -0.3291766112E-15
|
|
3 0.4680829206E-15
|
|
4 -0.9467814653E-15
|
|
5 0.3354535650E-15
|
|
6 0.1712354825E-01
|
|
7 0.2728118345E-14
|
|
8 0.1617403133E-14
|
|
9 0.9216310471E-01
|
|
10 0.2958174226E-15
|
|
11 -0.1223747630E-15
|
|
12 -0.1734418354E-15
|
|
13 0.5190367118E-15
|
|
14 0.2653205988E-01
|
|
15 -0.4766353306E-01
|
|
16 -0.6298902118E-16
|
|
17 -0.1558345880E-14
|
|
18 0.4117319733E-14
|
|
19 -0.2395608037E-16
|
|
20 -0.4457636596E-15
|
|
21 0.2102772574E+00
|
|
22 -0.3321742504E-15
|
|
23 0.3333529508E-15
|
|
24 -0.5632678804E-01
|
|
25 -0.1842223345E-15
|
|
26 0.4000838398E-15
|
|
27 -0.2158612147E-15
|
|
28 -0.5211442155E-16
|
|
29 0.6108172030E-01
|
|
30 -0.3507385824E-01
|
|
31 0.2891689235E-15
|
|
32 0.6248035729E-15
|
|
33 -0.3483611191E-14
|
|
34 0.6769911543E-15
|
|
35 -0.5478831305E-15
|
|
36 0.1988938637E-01
|
|
37 -0.5396693012E-15
|
|
38 0.4299421427E-15
|
|
39 0.9278664397E-01
|
|
40 0.1563999078E-15
|
|
41 -0.2778095443E-15
|
|
42 0.1214092381E-15
|
|
43 0.4038142732E-15
|
|
44 0.5601661440E-01
|
|
45 0.1870220760E-02
|
|
46 -0.7371949224E-15
|
|
47 0.1207616944E-14
|
|
48 -0.4377426714E-14
|
|
49 -0.4109911180E-15
|
|
50 -0.1361725691E-15
|
|
51 -0.6119209509E+00
|
|
52 -0.2023727458E-14
|
|
53 0.1750938980E-14
|
|
54 -0.1256831671E+00
|
|
55 0.6264610389E-15
|
|
56 -0.6477332219E-15
|
|
57 0.2127293632E-16
|
|
58 0.3041830584E-15
|
|
59 -0.1375133537E+00
|
|
60 -0.3306992621E+00
|
|
61 -0.4031588851E-16
|
|
62 0.1313367115E-14
|
|
63 -0.3206192488E-14
|
|
64 -0.9986918347E-16
|
|
65 0.1939986330E-15
|
|
66 0.9128625067E+00
|
|
67 -0.1948735469E-14
|
|
68 -0.5739635949E-14
|
|
69 0.1151986392E+00
|
|
70 0.4296422822E-15
|
|
71 -0.4223725921E-15
|
|
72 -0.7269447980E-17
|
|
73 0.1959385320E-15
|
|
74 -0.6292796306E+00
|
|
75 0.3599083341E+00
|
|
76 0.9801199470E-15
|
|
77 0.8605983352E-15
|
|
78 0.2882363580E-14
|
|
79 0.2742067649E-15
|
|
80 -0.3987087477E-15
|
|
81 -0.6068211800E+00
|
|
82 -0.5767636268E-15
|
|
83 -0.4139486627E-14
|
|
84 -0.1256674035E+00
|
|
85 0.9189958116E-15
|
|
86 -0.5859132424E-15
|
|
87 -0.3330825294E-15
|
|
88 -0.1622219017E-15
|
|
89 0.2167293862E+00
|
|
90 0.2812378131E+00
|
|
91 0.8263736486E-16
|
|
92 -0.5970737134E-15
|
|
93 0.1039832380E-15
|
|
94 -0.1923841449E-15
|
|
95 0.1007275865E-01
|
|
96 0.8502814932E-15
|
|
97 -0.1357356354E-15
|
|
98 0.3900416085E-15
|
|
99 0.2028059480E-15
|
|
100 0.2489166638E-02
|
|
101 0.1996303371E-14
|
|
102 -0.3957038575E-15
|
|
103 0.1488914747E-15
|
|
104 0.1021246316E-15
|
|
105 -0.2901528455E-01
|
|
106 -0.5243088433E-15
|
|
107 0.1398547253E-15
|
|
108 0.3287924557E-15
|
|
109 0.3471654085E-15
|
|
110 0.1078527359E+00
|
|
111 0.4378850662E-15
|
|
112 0.1304660366E-14
|
|
113 -0.1979059904E-15
|
|
114 0.3807339114E-15
|
|
115 -0.2887171776E-01
|
|
116 0.3549897893E-15
|
|
117 -0.1418897900E-14
|
|
118 -0.2985696389E-15
|
|
119 -0.1535264982E-16
|
|
120 0.2240800645E-02
|
|
Sym= 1
|
|
Ene= 0.763472596918516
|
|
Spin= Alpha
|
|
Occup= 7.138490668389600E-003
|
|
1 -0.4176348550E-15
|
|
2 -0.1232628366E-14
|
|
3 -0.1475819555E-14
|
|
4 -0.1139736990E-14
|
|
5 0.1616425017E-14
|
|
6 -0.7006970936E-02
|
|
7 0.2825141410E-15
|
|
8 0.4066834440E-15
|
|
9 0.2121701470E+00
|
|
10 -0.2465812874E-16
|
|
11 -0.5038027781E-15
|
|
12 0.5284602588E-15
|
|
13 -0.1515329851E-14
|
|
14 -0.1992264776E-01
|
|
15 0.4367997959E-02
|
|
16 0.7769876740E-15
|
|
17 -0.6802258488E-16
|
|
18 0.3428485163E-14
|
|
19 0.1652222831E-14
|
|
20 0.2516645472E-14
|
|
21 -0.7908804473E-01
|
|
22 -0.1194343789E-14
|
|
23 -0.3977688924E-14
|
|
24 -0.6787805908E+00
|
|
25 0.9095873389E-15
|
|
26 -0.8694334462E-15
|
|
27 -0.4015337210E-16
|
|
28 0.4023314872E-15
|
|
29 -0.1775182297E-01
|
|
30 0.1734547064E+00
|
|
31 0.6803726184E-15
|
|
32 0.1228700163E-14
|
|
33 0.1011940274E-14
|
|
34 0.1046744204E-14
|
|
35 0.1131396960E-14
|
|
36 -0.1316155520E+01
|
|
37 -0.1854605988E-14
|
|
38 -0.3153864101E-14
|
|
39 0.2479786935E+01
|
|
40 -0.5160178641E-15
|
|
41 0.7283535074E-15
|
|
42 -0.2123353353E-15
|
|
43 -0.4964751560E-16
|
|
44 0.1301671498E+00
|
|
45 0.7520256974E-01
|
|
46 -0.1244057037E-15
|
|
47 0.6611922961E-15
|
|
48 0.2008078194E-14
|
|
49 -0.1032621918E-15
|
|
50 -0.2424608152E-15
|
|
51 -0.7889875136E-01
|
|
52 0.5804327432E-14
|
|
53 0.4092329285E-15
|
|
54 -0.6787842647E+00
|
|
55 0.3355396520E-16
|
|
56 0.1020902906E-15
|
|
57 -0.1356448775E-15
|
|
58 0.8311470330E-15
|
|
59 0.1412531957E+00
|
|
60 -0.1020322088E+00
|
|
61 -0.3366303584E-15
|
|
62 -0.1072809891E-14
|
|
63 -0.3593459938E-15
|
|
64 0.1119975706E-14
|
|
65 0.1758431746E-14
|
|
66 -0.7051505431E-02
|
|
67 0.2402520489E-14
|
|
68 0.3360530159E-14
|
|
69 0.2121433870E+00
|
|
70 0.5538689386E-15
|
|
71 0.1062799168E-16
|
|
72 -0.5644965772E-15
|
|
73 -0.2038538331E-15
|
|
74 -0.6152523507E-02
|
|
75 -0.1946078220E-01
|
|
76 -0.4458393549E-15
|
|
77 -0.1126369178E-14
|
|
78 -0.6220881271E-15
|
|
79 0.1079762111E-14
|
|
80 -0.1618662650E-14
|
|
81 0.3650430547E-01
|
|
82 -0.4310313968E-14
|
|
83 0.4629924354E-14
|
|
84 -0.1543070946E+00
|
|
85 0.1106284657E-16
|
|
86 0.1039596998E-15
|
|
87 -0.1150224643E-15
|
|
88 -0.4647435632E-15
|
|
89 0.4675537654E-02
|
|
90 0.2706626802E-02
|
|
91 -0.5984111749E-15
|
|
92 -0.5687887718E-15
|
|
93 0.1690145738E-15
|
|
94 0.8529572311E-15
|
|
95 0.4839945954E-01
|
|
96 -0.3831156232E-15
|
|
97 -0.1299470818E-14
|
|
98 -0.1184390487E-15
|
|
99 -0.5557302386E-16
|
|
100 -0.2137786287E+00
|
|
101 0.6762739846E-16
|
|
102 0.4612767609E-15
|
|
103 -0.1568151340E-15
|
|
104 -0.8279635309E-15
|
|
105 0.4839979170E-01
|
|
106 0.1002580009E-14
|
|
107 -0.1169034902E-14
|
|
108 -0.6465868955E-15
|
|
109 -0.7609503142E-15
|
|
110 -0.1838919986E-01
|
|
111 0.1288830117E-14
|
|
112 -0.5448058363E-15
|
|
113 0.2734544113E-15
|
|
114 -0.5990120404E-15
|
|
115 0.1308117999E-01
|
|
116 -0.3180045406E-15
|
|
117 -0.1159033138E-15
|
|
118 0.2700097633E-15
|
|
119 0.1009310417E-14
|
|
120 -0.1837976696E-01
|
|
Sym= 1
|
|
Ene= 0.531874785609879
|
|
Spin= Alpha
|
|
Occup= 7.115981017111770E-003
|
|
1 0.5523704608E-15
|
|
2 0.9908348758E-15
|
|
3 -0.3840476135E-15
|
|
4 0.4086734548E-15
|
|
5 -0.7549576860E-15
|
|
6 -0.3321978950E+00
|
|
7 -0.4215455621E-14
|
|
8 -0.5468367612E-15
|
|
9 -0.9314930154E-01
|
|
10 -0.5346818804E-15
|
|
11 0.2756051248E-15
|
|
12 0.2590754851E-15
|
|
13 -0.5426689969E-16
|
|
14 0.8945740301E+00
|
|
15 -0.6943163357E+00
|
|
16 0.5645137291E-15
|
|
17 0.5735989762E-15
|
|
18 -0.2275654690E-14
|
|
19 -0.4499467914E-16
|
|
20 -0.1498676006E-14
|
|
21 0.3512739104E+00
|
|
22 -0.1271279897E-14
|
|
23 -0.1482001298E-14
|
|
24 0.6885733082E-01
|
|
25 -0.9315754925E-15
|
|
26 0.1085663654E-14
|
|
27 -0.1540885169E-15
|
|
28 -0.3632964239E-15
|
|
29 0.1592253945E+00
|
|
30 0.1592642544E+00
|
|
31 -0.2617996691E-15
|
|
32 -0.1058188630E-14
|
|
33 -0.6928917834E-15
|
|
34 -0.9499372108E-15
|
|
35 -0.1555345828E-14
|
|
36 0.2342978831E-01
|
|
37 0.2434626830E-14
|
|
38 -0.1287979665E-14
|
|
39 -0.6666228642E-01
|
|
40 0.3864703380E-15
|
|
41 -0.6139851751E-15
|
|
42 0.2275140954E-15
|
|
43 -0.3527624982E-15
|
|
44 -0.2072813738E-01
|
|
45 0.2326895479E-01
|
|
46 -0.2905213790E-15
|
|
47 -0.2077664459E-16
|
|
48 -0.1289175976E-14
|
|
49 0.8997242000E-15
|
|
50 -0.2730836818E-15
|
|
51 -0.8093920357E-01
|
|
52 -0.2387766443E-15
|
|
53 0.9324506928E-15
|
|
54 0.2584333302E-01
|
|
55 -0.1044324510E-14
|
|
56 0.1273008848E-15
|
|
57 0.9170223059E-15
|
|
58 0.6961894683E-16
|
|
59 -0.1904953630E-01
|
|
60 -0.2168297972E-01
|
|
61 -0.1405233344E-15
|
|
62 -0.4367603429E-16
|
|
63 0.5133747605E-15
|
|
64 -0.1603977050E-14
|
|
65 0.2202344872E-16
|
|
66 -0.3362029829E-01
|
|
67 0.2212837394E-14
|
|
68 0.2131511612E-14
|
|
69 -0.2328172061E-01
|
|
70 -0.7548152874E-15
|
|
71 0.5059481269E-15
|
|
72 0.2488674635E-15
|
|
73 0.7184061458E-15
|
|
74 -0.2356602145E-01
|
|
75 -0.2562329112E-01
|
|
76 -0.3178331590E-15
|
|
77 -0.6038992196E-15
|
|
78 0.1970407424E-14
|
|
79 -0.8904037505E-15
|
|
80 0.8880930096E-15
|
|
81 -0.1590636361E+00
|
|
82 0.7597351597E-16
|
|
83 0.2065102302E-14
|
|
84 0.1375620776E+00
|
|
85 -0.3886204462E-15
|
|
86 0.3750028884E-15
|
|
87 0.1361723972E-16
|
|
88 0.2505263826E-15
|
|
89 0.1994797027E+00
|
|
90 -0.1071013156E+00
|
|
91 0.3031692412E-15
|
|
92 0.6432356024E-15
|
|
93 0.2186870911E-15
|
|
94 -0.1732899315E-15
|
|
95 -0.2979548193E-01
|
|
96 -0.7346291122E-15
|
|
97 0.9494106001E-15
|
|
98 -0.3412320144E-15
|
|
99 -0.1927959130E-15
|
|
100 0.2142083404E-02
|
|
101 -0.4970981154E-15
|
|
102 0.1805746788E-14
|
|
103 0.3893269691E-15
|
|
104 0.1287246228E-15
|
|
105 -0.4936940410E-02
|
|
106 0.9448932298E-15
|
|
107 -0.2966981705E-15
|
|
108 -0.4840097245E-15
|
|
109 0.7247382395E-15
|
|
110 0.8506654087E-02
|
|
111 -0.3948523214E-16
|
|
112 -0.1182657262E-14
|
|
113 0.1283714929E-15
|
|
114 -0.2161124249E-15
|
|
115 -0.2829622302E-01
|
|
116 -0.8940086089E-16
|
|
117 0.3695689657E-15
|
|
118 0.3331566215E-15
|
|
119 0.9293754799E-16
|
|
120 0.2394609663E+00
|
|
Sym= 1
|
|
Ene= 1.71475539396706
|
|
Spin= Alpha
|
|
Occup= 5.932797679714250E-003
|
|
1 -0.1410234045E-14
|
|
2 -0.3277586413E-14
|
|
3 0.2864525056E-14
|
|
4 0.8202290848E-15
|
|
5 0.4801482102E-15
|
|
6 0.3809264602E-01
|
|
7 -0.1073174205E-14
|
|
8 -0.2738496371E-14
|
|
9 -0.2750630483E-01
|
|
10 0.1006332474E-14
|
|
11 -0.5380169410E-15
|
|
12 -0.4683151701E-15
|
|
13 -0.6839878129E-15
|
|
14 0.1350240754E-02
|
|
15 -0.3160511067E-01
|
|
16 -0.1814533739E-15
|
|
17 -0.7525791675E-15
|
|
18 -0.2719674788E-15
|
|
19 -0.1701452782E-15
|
|
20 0.1312435509E-14
|
|
21 -0.1178292076E-01
|
|
22 0.5571308931E-15
|
|
23 -0.1885270310E-14
|
|
24 0.2696900973E-02
|
|
25 0.5667389960E-15
|
|
26 -0.4673975621E-15
|
|
27 -0.9934199666E-16
|
|
28 0.4957835951E-15
|
|
29 -0.8382076573E-02
|
|
30 0.1832612194E-02
|
|
31 0.6235079159E-15
|
|
32 0.3538435831E-15
|
|
33 -0.2354521357E-16
|
|
34 0.1009539086E-14
|
|
35 0.1198069905E-14
|
|
36 -0.1352626592E-01
|
|
37 -0.7591925256E-15
|
|
38 -0.1498800215E-14
|
|
39 -0.2878148687E-02
|
|
40 0.4461950553E-16
|
|
41 0.3592971302E-15
|
|
42 -0.4039155879E-15
|
|
43 -0.5847619384E-15
|
|
44 -0.4514290141E-03
|
|
45 -0.2512773897E-03
|
|
46 0.2954004304E-15
|
|
47 -0.3194785537E-14
|
|
48 0.5083829112E-14
|
|
49 -0.1220796617E-14
|
|
50 -0.2967067868E-15
|
|
51 -0.1174455799E-01
|
|
52 0.3564529908E-14
|
|
53 -0.1748651670E-14
|
|
54 0.2699308442E-02
|
|
55 0.4535247958E-15
|
|
56 0.2423607615E-17
|
|
57 -0.4559478678E-15
|
|
58 -0.2060845921E-15
|
|
59 -0.2613596704E-02
|
|
60 -0.8169358787E-02
|
|
61 0.2593628632E-15
|
|
62 0.5402998088E-15
|
|
63 0.6317094957E-15
|
|
64 0.9371918883E-15
|
|
65 0.1171621777E-14
|
|
66 0.3803764661E-01
|
|
67 -0.5060686097E-16
|
|
68 0.1081676809E-14
|
|
69 -0.2752417487E-01
|
|
70 0.2374633978E-15
|
|
71 -0.1618222109E-15
|
|
72 -0.7564234423E-16
|
|
73 -0.1909892601E-16
|
|
74 -0.2668648532E-01
|
|
75 0.1691845205E-01
|
|
76 -0.1438893445E-14
|
|
77 -0.2643251667E-14
|
|
78 -0.6707406313E-15
|
|
79 0.4706392864E-15
|
|
80 -0.2465545522E-14
|
|
81 0.3201752792E+00
|
|
82 -0.1226880509E-14
|
|
83 0.5021135304E-14
|
|
84 -0.3439377651E-01
|
|
85 -0.3130379834E-15
|
|
86 0.4251049219E-15
|
|
87 -0.1120667877E-15
|
|
88 -0.4128157790E-15
|
|
89 0.2232323254E+00
|
|
90 0.1288884617E+00
|
|
91 0.1688578102E-14
|
|
92 -0.4946407925E-15
|
|
93 0.7678444404E-16
|
|
94 0.3481192070E-15
|
|
95 -0.1850913557E-02
|
|
96 0.2137286624E-14
|
|
97 -0.1421851730E-14
|
|
98 0.3790952467E-15
|
|
99 0.2317061670E-15
|
|
100 0.5245558899E-03
|
|
101 -0.5668420688E-15
|
|
102 -0.1681930526E-14
|
|
103 -0.2435756379E-15
|
|
104 -0.5008656181E-15
|
|
105 -0.1848614567E-02
|
|
106 0.1367275313E-14
|
|
107 -0.1316266587E-14
|
|
108 0.1401247723E-15
|
|
109 -0.1757346074E-15
|
|
110 0.1041667729E-01
|
|
111 0.1579198811E-14
|
|
112 -0.4067343558E-15
|
|
113 -0.4655748422E-15
|
|
114 -0.1365814048E-14
|
|
115 -0.1142194770E+01
|
|
116 0.2466603861E-14
|
|
117 -0.9469235352E-15
|
|
118 -0.2455257120E-15
|
|
119 -0.3688488313E-15
|
|
120 0.1041972894E-01
|
|
Sym= 1
|
|
Ene= 0.532870664804451
|
|
Spin= Alpha
|
|
Occup= 5.698355467450840E-003
|
|
1 -0.9293844955E-15
|
|
2 -0.3078140740E-14
|
|
3 0.6353886567E-14
|
|
4 0.1214346893E-14
|
|
5 -0.1411603053E-14
|
|
6 0.2343795688E-01
|
|
7 -0.2331321361E-14
|
|
8 -0.5253739377E-15
|
|
9 -0.6662678184E-01
|
|
10 0.3259963633E-15
|
|
11 0.1475458975E-15
|
|
12 -0.4735414445E-15
|
|
13 0.6907137402E-15
|
|
14 0.3052320689E-01
|
|
15 0.6306155614E-02
|
|
16 -0.3870139205E-15
|
|
17 0.6346462340E-15
|
|
18 -0.6398178306E-14
|
|
19 -0.1005224023E-14
|
|
20 -0.1247350198E-14
|
|
21 -0.8094139469E-01
|
|
22 0.2951172308E-15
|
|
23 0.2444607164E-14
|
|
24 0.2581527264E-01
|
|
25 -0.6074740002E-15
|
|
26 0.2116668355E-15
|
|
27 0.3958064785E-15
|
|
28 -0.1386335023E-15
|
|
29 -0.9252041543E-02
|
|
30 0.2733738924E-01
|
|
31 0.9077279533E-16
|
|
32 0.9684109181E-16
|
|
33 0.3013430980E-16
|
|
34 -0.9315730502E-15
|
|
35 0.9434794568E-16
|
|
36 -0.3361524606E-01
|
|
37 0.3593865469E-14
|
|
38 0.2892485509E-14
|
|
39 -0.2326251365E-01
|
|
40 0.5531453352E-15
|
|
41 -0.9019439996E-15
|
|
42 0.3487983000E-15
|
|
43 0.3759462979E-16
|
|
44 -0.1040303740E-01
|
|
45 0.3321886659E-01
|
|
46 0.7129052998E-15
|
|
47 0.4343477971E-15
|
|
48 -0.7196709973E-14
|
|
49 0.2580830346E-16
|
|
50 0.8091539599E-15
|
|
51 -0.1590985146E+00
|
|
52 -0.6063632575E-14
|
|
53 -0.5222357977E-14
|
|
54 0.1375230470E+00
|
|
55 0.1197244117E-15
|
|
56 -0.4183660682E-15
|
|
57 0.2986425767E-15
|
|
58 -0.8570708607E-15
|
|
59 -0.1925051000E+00
|
|
60 -0.1192273968E+00
|
|
61 0.3819966146E-15
|
|
62 0.1095949468E-14
|
|
63 0.6449509273E-14
|
|
64 -0.7975253959E-16
|
|
65 -0.8837216434E-15
|
|
66 -0.3321329751E+00
|
|
67 -0.6447755493E-14
|
|
68 -0.5756986490E-15
|
|
69 -0.9307152449E-01
|
|
70 -0.8264513165E-15
|
|
71 0.6303558133E-15
|
|
72 0.1960949883E-15
|
|
73 0.2820988835E-15
|
|
74 -0.1048624377E+01
|
|
75 -0.4275679387E+00
|
|
76 -0.2313841815E-15
|
|
77 -0.1266415144E-14
|
|
78 0.1523568103E-15
|
|
79 -0.6723331181E-15
|
|
80 0.8935140168E-15
|
|
81 0.3512247174E+00
|
|
82 0.3989156185E-14
|
|
83 -0.3513928995E-16
|
|
84 0.6879892041E-01
|
|
85 0.2688275653E-15
|
|
86 -0.2229615087E-15
|
|
87 -0.4586642362E-16
|
|
88 0.1492279773E-15
|
|
89 0.5832101370E-01
|
|
90 -0.2174949166E+00
|
|
91 0.5154878561E-15
|
|
92 0.6553213511E-15
|
|
93 -0.2881756116E-15
|
|
94 -0.6709556577E-15
|
|
95 -0.4934371143E-02
|
|
96 0.9791553213E-15
|
|
97 0.2025532167E-14
|
|
98 0.1315057350E-16
|
|
99 0.4108898060E-15
|
|
100 0.8502479271E-02
|
|
101 0.1452740407E-14
|
|
102 -0.2961335443E-14
|
|
103 0.2385121269E-15
|
|
104 0.3804437948E-15
|
|
105 -0.2829870959E-01
|
|
106 0.1863240532E-14
|
|
107 0.8707600153E-15
|
|
108 0.1395942160E-15
|
|
109 0.6248470708E-15
|
|
110 0.2394526840E+00
|
|
111 -0.1242306166E-14
|
|
112 -0.6205195257E-16
|
|
113 -0.3759743342E-15
|
|
114 -0.1654597338E-16
|
|
115 -0.2978519619E-01
|
|
116 -0.9501878501E-16
|
|
117 -0.3263023273E-15
|
|
118 0.1868003633E-15
|
|
119 -0.5267711917E-15
|
|
120 0.2137465516E-02
|
|
Sym= 1
|
|
Ene= 1.71398419548471
|
|
Spin= Alpha
|
|
Occup= 5.636749812065780E-003
|
|
1 -0.2643345074E-15
|
|
2 0.4116913791E-16
|
|
3 0.1126776655E-14
|
|
4 0.6248460063E-15
|
|
5 -0.8149783139E-15
|
|
6 0.3803093064E-01
|
|
7 -0.4061051425E-14
|
|
8 -0.4255940387E-15
|
|
9 -0.2749914772E-01
|
|
10 0.7298970034E-15
|
|
11 -0.9202266718E-15
|
|
12 0.1903297551E-15
|
|
13 -0.1137651964E-14
|
|
14 -0.1314775568E-02
|
|
15 -0.3157070407E-01
|
|
16 -0.4966427519E-15
|
|
17 -0.2994925203E-15
|
|
18 -0.2651580351E-14
|
|
19 -0.6950960113E-16
|
|
20 -0.7350102204E-15
|
|
21 0.3201781541E+00
|
|
22 0.3690373627E-16
|
|
23 -0.2338381796E-14
|
|
24 -0.3440124184E-01
|
|
25 0.7134609242E-15
|
|
26 -0.7233905749E-15
|
|
27 0.9929795663E-17
|
|
28 -0.1407391722E-15
|
|
29 -0.2232412066E+00
|
|
30 0.1288798087E+00
|
|
31 -0.2086752025E-17
|
|
32 0.6120894629E-15
|
|
33 -0.1604175856E-14
|
|
34 -0.1321528832E-14
|
|
35 0.1599305546E-14
|
|
36 0.3807802094E-01
|
|
37 0.1239707151E-14
|
|
38 -0.1316853983E-14
|
|
39 -0.2748894544E-01
|
|
40 -0.7054192922E-15
|
|
41 0.6655082792E-15
|
|
42 0.3991057806E-16
|
|
43 -0.5255138790E-15
|
|
44 0.2669658628E-01
|
|
45 0.1696605970E-01
|
|
46 -0.4880198008E-15
|
|
47 0.3766813174E-15
|
|
48 -0.3331878459E-14
|
|
49 0.1132900408E-14
|
|
50 0.3310107638E-15
|
|
51 -0.1179056078E-01
|
|
52 -0.2603384771E-14
|
|
53 -0.1164994524E-14
|
|
54 0.2689833691E-02
|
|
55 -0.4608576967E-16
|
|
56 -0.4026022445E-15
|
|
57 0.4486880214E-15
|
|
58 -0.2860114962E-15
|
|
59 0.2611500372E-02
|
|
60 -0.8181865368E-02
|
|
61 0.1450656432E-16
|
|
62 -0.8406152124E-15
|
|
63 0.3771506747E-14
|
|
64 0.1034912772E-14
|
|
65 0.1247661784E-15
|
|
66 -0.1352343655E-01
|
|
67 -0.2012926387E-14
|
|
68 0.1049663641E-14
|
|
69 -0.2877961066E-02
|
|
70 0.3376279215E-15
|
|
71 -0.6473918520E-15
|
|
72 0.3097648649E-15
|
|
73 -0.2657234914E-15
|
|
74 0.4479493423E-03
|
|
75 -0.2641111055E-03
|
|
76 0.1071817548E-14
|
|
77 0.1446440905E-15
|
|
78 0.6592161931E-15
|
|
79 0.1526064184E-14
|
|
80 -0.8071391357E-15
|
|
81 -0.1174509411E-01
|
|
82 0.5268085024E-16
|
|
83 0.2659739013E-14
|
|
84 0.2693083995E-02
|
|
85 -0.4277929011E-15
|
|
86 0.8354151400E-15
|
|
87 -0.4076217753E-15
|
|
88 0.6661704725E-15
|
|
89 0.8383851730E-02
|
|
90 0.1808561507E-02
|
|
91 -0.8277696331E-15
|
|
92 0.2160885519E-14
|
|
93 0.2480980053E-15
|
|
94 -0.2386485650E-16
|
|
95 -0.1142195253E+01
|
|
96 0.3711951192E-15
|
|
97 -0.8997170602E-15
|
|
98 -0.3553756392E-15
|
|
99 0.1111153120E-15
|
|
100 0.1041506759E-01
|
|
101 0.2601183894E-15
|
|
102 0.5669734515E-15
|
|
103 0.4116447974E-15
|
|
104 0.1430147933E-15
|
|
105 -0.1843663015E-02
|
|
106 0.2277082309E-15
|
|
107 0.1134685495E-14
|
|
108 -0.2852537285E-15
|
|
109 -0.3704383721E-15
|
|
110 0.5233514357E-03
|
|
111 -0.1765614918E-14
|
|
112 -0.4918302211E-15
|
|
113 0.5381924666E-15
|
|
114 -0.1204704883E-15
|
|
115 -0.1844074543E-02
|
|
116 0.1008752242E-14
|
|
117 0.9314754816E-16
|
|
118 0.6628409073E-15
|
|
119 -0.6552137842E-15
|
|
120 0.1041008364E-01
|
|
Sym= 1
|
|
Ene= 0.549550814291493
|
|
Spin= Alpha
|
|
Occup= 5.629025571939760E-003
|
|
1 -0.8490747552E-15
|
|
2 -0.1656192575E-14
|
|
3 0.1680400884E-14
|
|
4 0.1095291855E-14
|
|
5 0.1669548935E-15
|
|
6 -0.1797999196E+00
|
|
7 -0.1081275159E-14
|
|
8 -0.1095291650E-14
|
|
9 -0.3242329973E-02
|
|
10 0.2685070128E-15
|
|
11 0.5052270619E-16
|
|
12 -0.3190302236E-15
|
|
13 -0.1287212360E-15
|
|
14 -0.1499974450E+00
|
|
15 -0.1979454997E-02
|
|
16 0.8648282130E-16
|
|
17 0.5179530005E-15
|
|
18 -0.3155609767E-14
|
|
19 -0.3533945503E-15
|
|
20 0.8671524936E-15
|
|
21 -0.6479719065E-01
|
|
22 0.3082117551E-15
|
|
23 0.1861028926E-14
|
|
24 0.2741041644E-01
|
|
25 0.8509005699E-15
|
|
26 -0.1105443744E-14
|
|
27 0.2545429705E-15
|
|
28 -0.2859429877E-15
|
|
29 -0.3283518347E-01
|
|
30 -0.1890163735E-01
|
|
31 0.3324981528E-15
|
|
32 0.7079221525E-15
|
|
33 0.4755291239E-14
|
|
34 0.7536132725E-15
|
|
35 0.5816972438E-15
|
|
36 0.4271441467E-01
|
|
37 -0.9989893394E-15
|
|
38 0.7303456494E-15
|
|
39 -0.6262916243E-02
|
|
40 0.2025763536E-15
|
|
41 -0.2581581088E-15
|
|
42 0.5558128852E-16
|
|
43 -0.9127687401E-15
|
|
44 0.1563258001E-01
|
|
45 -0.6805769609E-02
|
|
46 -0.2701460230E-15
|
|
47 -0.1473278230E-14
|
|
48 0.2568305842E-14
|
|
49 -0.4814188483E-15
|
|
50 0.1114499432E-14
|
|
51 0.7277908051E-01
|
|
52 0.3198281509E-14
|
|
53 -0.1441430411E-14
|
|
54 -0.5632769800E-03
|
|
55 -0.3355017252E-15
|
|
56 -0.1540177169E-17
|
|
57 0.3370416310E-15
|
|
58 0.2536802243E-15
|
|
59 0.2897241106E-01
|
|
60 0.3288411042E-02
|
|
61 -0.4974095637E-16
|
|
62 -0.3063002222E-14
|
|
63 0.2858355172E-14
|
|
64 0.5366325934E-16
|
|
65 0.1365182285E-14
|
|
66 0.2221985706E+00
|
|
67 0.6877475573E-15
|
|
68 0.2827549940E-14
|
|
69 -0.8118456065E-01
|
|
70 -0.1781687305E-14
|
|
71 0.1527442140E-14
|
|
72 0.2542449119E-15
|
|
73 0.7921881663E-15
|
|
74 -0.3143300242E-01
|
|
75 0.2591366141E+00
|
|
76 -0.4181553389E-15
|
|
77 -0.1809550236E-14
|
|
78 -0.5921228017E-15
|
|
79 0.3039959143E-15
|
|
80 0.6888764387E-15
|
|
81 0.2050783854E+00
|
|
82 0.4690084425E-15
|
|
83 0.2045498302E-14
|
|
84 -0.3752441337E-01
|
|
85 -0.5959627382E-15
|
|
86 0.6032919097E-15
|
|
87 -0.7330908933E-17
|
|
88 0.9321015941E-15
|
|
89 0.2650176201E+00
|
|
90 0.1159251828E+01
|
|
91 -0.1287669849E-14
|
|
92 0.4328265303E-16
|
|
93 0.3804456099E-16
|
|
94 -0.2885058405E-15
|
|
95 -0.2526276701E-02
|
|
96 -0.6277762637E-15
|
|
97 0.9081113518E-16
|
|
98 -0.2834254924E-15
|
|
99 -0.2575325972E-16
|
|
100 0.2330128039E-02
|
|
101 0.7085308760E-15
|
|
102 -0.4109350341E-15
|
|
103 -0.2996689732E-15
|
|
104 0.2889177015E-15
|
|
105 -0.5944247226E-02
|
|
106 0.3895622466E-14
|
|
107 -0.3140263548E-14
|
|
108 -0.1133300229E-14
|
|
109 0.3966507959E-15
|
|
110 0.2876006025E-01
|
|
111 -0.9506374534E-15
|
|
112 -0.7903251801E-15
|
|
113 0.6986658766E-15
|
|
114 -0.3039827948E-15
|
|
115 -0.2413153773E+00
|
|
116 -0.8403685564E-15
|
|
117 0.9095802172E-15
|
|
118 0.1695463758E-15
|
|
119 0.2675218300E-15
|
|
120 0.2619661687E-01
|
|
Sym= 1
|
|
Ene= 0.549777076843676
|
|
Spin= Alpha
|
|
Occup= 5.626793805822420E-003
|
|
1 -0.2454722460E-15
|
|
2 -0.3192875041E-15
|
|
3 -0.4002541383E-14
|
|
4 0.2110832754E-14
|
|
5 0.4608464805E-15
|
|
6 0.2214705432E+00
|
|
7 -0.1633272948E-14
|
|
8 -0.1726151124E-14
|
|
9 -0.8169596702E-01
|
|
10 0.7555665776E-15
|
|
11 -0.4990125199E-15
|
|
12 -0.2565537863E-15
|
|
13 -0.1151262267E-14
|
|
14 0.2087199291E+00
|
|
15 -0.1561899992E+00
|
|
16 -0.1035843014E-14
|
|
17 0.7059944988E-15
|
|
18 0.1210482065E-14
|
|
19 0.5228193227E-15
|
|
20 0.1243295619E-15
|
|
21 0.7300700774E-01
|
|
22 0.1452912584E-14
|
|
23 0.6293518706E-15
|
|
24 -0.3418874997E-03
|
|
25 0.1040623780E-14
|
|
26 -0.6405927980E-15
|
|
27 -0.4000314924E-15
|
|
28 -0.2143773687E-15
|
|
29 0.1750534655E-01
|
|
30 0.2344863400E-01
|
|
31 -0.5312026630E-15
|
|
32 -0.4208886865E-15
|
|
33 0.2959771587E-15
|
|
34 -0.5071341629E-17
|
|
35 -0.1242800201E-15
|
|
36 0.4299941513E-01
|
|
37 -0.4615188553E-14
|
|
38 -0.1301069939E-14
|
|
39 -0.6360000783E-02
|
|
40 -0.8235491504E-15
|
|
41 0.1013834202E-14
|
|
42 -0.1902843830E-15
|
|
43 -0.6372185567E-15
|
|
44 0.2053122817E-02
|
|
45 0.1702615355E-01
|
|
46 -0.4283409211E-15
|
|
47 -0.6886665866E-15
|
|
48 0.1063519394E-13
|
|
49 0.1443076156E-16
|
|
50 -0.1008909931E-14
|
|
51 -0.6504507452E-01
|
|
52 0.2989026200E-14
|
|
53 0.3438547462E-14
|
|
54 0.2765287140E-01
|
|
55 -0.6624231831E-15
|
|
56 0.1849436994E-14
|
|
57 -0.1187013605E-14
|
|
58 -0.6181635434E-16
|
|
59 -0.3280082837E-01
|
|
60 -0.1899056652E-01
|
|
61 -0.2996410659E-15
|
|
62 -0.1798897139E-14
|
|
63 0.2093500912E-14
|
|
64 -0.1148926082E-14
|
|
65 0.2813711779E-15
|
|
66 -0.1810608601E+00
|
|
67 0.6085953086E-14
|
|
68 0.6086056410E-14
|
|
69 -0.3538866757E-02
|
|
70 -0.4476510969E-15
|
|
71 0.5721938809E-15
|
|
72 -0.1245433202E-15
|
|
73 -0.1993638467E-15
|
|
74 -0.7634165673E-01
|
|
75 -0.1296739402E+00
|
|
76 0.3754396261E-15
|
|
77 -0.1374766014E-14
|
|
78 -0.3139564327E-14
|
|
79 0.2000491934E-15
|
|
80 -0.1513152979E-15
|
|
81 0.2059475732E+00
|
|
82 -0.2071930960E-14
|
|
83 0.4977799561E-14
|
|
84 -0.3666699947E-01
|
|
85 -0.1952801069E-15
|
|
86 0.1926872262E-16
|
|
87 0.1760122721E-15
|
|
88 0.5140379423E-15
|
|
89 0.1135215696E+01
|
|
90 -0.3528288368E+00
|
|
91 -0.4039965508E-15
|
|
92 0.1226356423E-15
|
|
93 0.1242175210E-15
|
|
94 0.4405932205E-15
|
|
95 -0.5931712162E-02
|
|
96 0.5664346488E-15
|
|
97 -0.3865761173E-14
|
|
98 0.5312813850E-15
|
|
99 0.9400972352E-16
|
|
100 0.2362728920E-02
|
|
101 -0.4115777558E-14
|
|
102 0.3239513489E-14
|
|
103 0.1711461926E-15
|
|
104 -0.5440644661E-15
|
|
105 -0.2528940768E-02
|
|
106 -0.1455837718E-14
|
|
107 0.1035254060E-15
|
|
108 -0.3678166270E-15
|
|
109 -0.5282582015E-15
|
|
110 0.2613002092E-01
|
|
111 0.1273092194E-14
|
|
112 -0.2096400524E-14
|
|
113 0.4919311584E-16
|
|
114 -0.1439463180E-15
|
|
115 -0.2408432365E+00
|
|
116 0.2891809187E-14
|
|
117 -0.7862324303E-15
|
|
118 0.3739942062E-16
|
|
119 -0.8996793058E-15
|
|
120 0.2867412841E-01
|
|
Sym= 1
|
|
Ene= 0.548875246679729
|
|
Spin= Alpha
|
|
Occup= 5.175409820870830E-003
|
|
1 0.6998222565E-15
|
|
2 0.1194801604E-14
|
|
3 -0.3158878246E-14
|
|
4 -0.3279145354E-15
|
|
5 -0.1113003823E-15
|
|
6 0.1810019526E+00
|
|
7 -0.2280255171E-14
|
|
8 0.1151009153E-14
|
|
9 0.3548697711E-02
|
|
10 -0.6401962032E-15
|
|
11 0.4361983528E-15
|
|
12 0.2039975621E-15
|
|
13 0.9964143097E-15
|
|
14 -0.1504630044E+00
|
|
15 0.1287718913E-02
|
|
16 0.3627723501E-15
|
|
17 0.6356490559E-15
|
|
18 -0.3549523083E-14
|
|
19 0.5283827710E-15
|
|
20 -0.8221518404E-15
|
|
21 -0.2058940166E+00
|
|
22 -0.4850299173E-15
|
|
23 -0.7911544971E-15
|
|
24 0.3666084260E-01
|
|
25 -0.6699615744E-15
|
|
26 0.2543783865E-15
|
|
27 0.4155838162E-15
|
|
28 0.1838703445E-15
|
|
29 0.2621190856E+00
|
|
30 -0.1159536540E+01
|
|
31 0.4421541301E-15
|
|
32 0.1775892106E-14
|
|
33 -0.3329649189E-14
|
|
34 -0.4972106708E-15
|
|
35 -0.6217872069E-16
|
|
36 -0.2214879693E+00
|
|
37 0.1483782838E-14
|
|
38 0.5234171157E-15
|
|
39 0.8167654501E-01
|
|
40 0.7579292953E-15
|
|
41 -0.1135909022E-14
|
|
42 0.3779777036E-15
|
|
43 0.3527441339E-15
|
|
44 -0.3090593367E-01
|
|
45 -0.2588651273E+00
|
|
46 -0.9430378862E-15
|
|
47 0.6915501359E-15
|
|
48 -0.2004175697E-14
|
|
49 -0.5578685457E-15
|
|
50 0.4053394931E-15
|
|
51 -0.7301325888E-01
|
|
52 -0.6100604912E-15
|
|
53 0.3496649448E-15
|
|
54 0.3515755857E-03
|
|
55 -0.1077223208E-15
|
|
56 -0.4599719219E-15
|
|
57 0.5676937961E-15
|
|
58 0.2434065351E-15
|
|
59 0.2906289525E-01
|
|
60 -0.3429542314E-02
|
|
61 -0.1006818257E-15
|
|
62 -0.6321934891E-15
|
|
63 -0.7929261938E-15
|
|
64 0.2030963234E-15
|
|
65 0.6534267267E-15
|
|
66 -0.4300893948E-01
|
|
67 0.8016073303E-17
|
|
68 -0.2286030266E-14
|
|
69 0.6361482380E-02
|
|
70 -0.5354142167E-15
|
|
71 0.3817006263E-15
|
|
72 0.1537141995E-15
|
|
73 0.1029662373E-14
|
|
74 0.1577583767E-01
|
|
75 0.6746730314E-02
|
|
76 0.1095001198E-14
|
|
77 -0.2665260275E-15
|
|
78 0.5621729733E-14
|
|
79 -0.1427232310E-15
|
|
80 0.1153913217E-14
|
|
81 0.6506161320E-01
|
|
82 -0.1698411844E-14
|
|
83 -0.1378832663E-14
|
|
84 -0.2765040825E-01
|
|
85 0.4099391644E-15
|
|
86 -0.4026898423E-16
|
|
87 -0.3696724740E-15
|
|
88 0.1406090186E-14
|
|
89 -0.3285747449E-01
|
|
90 0.1891920474E-01
|
|
91 0.1003218907E-14
|
|
92 0.1238865590E-14
|
|
93 0.8409606393E-15
|
|
94 -0.1007861786E-14
|
|
95 0.2408539881E+00
|
|
96 -0.6143147456E-15
|
|
97 0.1714286068E-14
|
|
98 -0.2791231443E-15
|
|
99 -0.3709814991E-15
|
|
100 -0.2866674782E-01
|
|
101 0.1110548341E-14
|
|
102 -0.8962181661E-16
|
|
103 0.1683887769E-15
|
|
104 0.2116145405E-15
|
|
105 0.5940211535E-02
|
|
106 0.1208991473E-14
|
|
107 -0.1246362472E-14
|
|
108 -0.5056097459E-15
|
|
109 0.5298886529E-15
|
|
110 -0.2362417151E-02
|
|
111 -0.2166019355E-14
|
|
112 0.1928723495E-14
|
|
113 0.6190344996E-15
|
|
114 0.2350523465E-15
|
|
115 0.2530287465E-02
|
|
116 -0.1297276148E-14
|
|
117 0.1166908603E-14
|
|
118 -0.1872940118E-15
|
|
119 0.1415346836E-15
|
|
120 -0.2612985809E-01
|
|
Sym= 1
|
|
Ene= 0.762755916174959
|
|
Spin= Alpha
|
|
Occup= 5.174097647601030E-003
|
|
1 -0.5316585798E-15
|
|
2 -0.1267220858E-14
|
|
3 0.5010670364E-14
|
|
4 0.2465336433E-15
|
|
5 0.9745093726E-15
|
|
6 -0.1316157553E+01
|
|
7 0.7364515159E-15
|
|
8 -0.1388158229E-14
|
|
9 0.2479782252E+01
|
|
10 0.4779797946E-15
|
|
11 0.2585745464E-15
|
|
12 -0.7365551530E-15
|
|
13 -0.5055020870E-15
|
|
14 0.5250012585E-04
|
|
15 -0.1503509352E+00
|
|
16 -0.1088819417E-14
|
|
17 0.3892848859E-16
|
|
18 -0.9544907163E-15
|
|
19 -0.8768641985E-15
|
|
20 0.5867178171E-16
|
|
21 -0.7890646983E-01
|
|
22 -0.5042882324E-15
|
|
23 0.1489407467E-14
|
|
24 -0.6787673063E+00
|
|
25 0.2861447655E-15
|
|
26 -0.5236571285E-15
|
|
27 0.2375119023E-15
|
|
28 -0.8337453581E-15
|
|
29 -0.1589901478E+00
|
|
30 -0.7130640949E-01
|
|
31 -0.2134093271E-15
|
|
32 0.2888565987E-15
|
|
33 0.4946682441E-14
|
|
34 0.7253105971E-15
|
|
35 -0.8182971262E-15
|
|
36 -0.7045474993E-02
|
|
37 -0.1139823521E-14
|
|
38 0.1201367013E-14
|
|
39 0.2121404234E+00
|
|
40 -0.2731091629E-15
|
|
41 0.2974709125E-15
|
|
42 -0.2436105277E-16
|
|
43 0.1842005859E-17
|
|
44 -0.1378810107E-01
|
|
45 0.1506242633E-01
|
|
46 0.6208372753E-15
|
|
47 0.1713281649E-14
|
|
48 -0.3546912788E-14
|
|
49 -0.5035116682E-15
|
|
50 0.4917789836E-16
|
|
51 0.3650552578E-01
|
|
52 0.1913204943E-14
|
|
53 -0.2375632039E-14
|
|
54 -0.1543065346E+00
|
|
55 -0.5583847818E-15
|
|
56 0.2980193831E-15
|
|
57 0.2603650852E-15
|
|
58 0.6245651415E-15
|
|
59 -0.5956962271E-05
|
|
60 -0.5404743409E-02
|
|
61 -0.3605769149E-15
|
|
62 -0.2661984423E-14
|
|
63 0.5695981387E-14
|
|
64 -0.5465325412E-15
|
|
65 0.7854279367E-16
|
|
66 -0.7000319870E-02
|
|
67 -0.1638982002E-14
|
|
68 0.3320559296E-14
|
|
69 0.2121716433E+00
|
|
70 -0.3740275081E-15
|
|
71 0.3934748124E-15
|
|
72 -0.1944705672E-16
|
|
73 -0.2910577380E-16
|
|
74 0.1374522017E-01
|
|
75 0.1506253907E-01
|
|
76 0.4928944542E-15
|
|
77 -0.1471538930E-14
|
|
78 -0.3579507457E-14
|
|
79 -0.2968357371E-17
|
|
80 -0.6918915959E-15
|
|
81 -0.7908857791E-01
|
|
82 0.2473815926E-14
|
|
83 0.2291756982E-14
|
|
84 -0.6787843966E+00
|
|
85 -0.3013327026E-15
|
|
86 0.4447378265E-16
|
|
87 0.2568590798E-15
|
|
88 -0.8273907130E-16
|
|
89 0.1591056067E+00
|
|
90 -0.7135558224E-01
|
|
91 -0.2731328321E-14
|
|
92 0.9368838933E-16
|
|
93 -0.3171141771E-15
|
|
94 0.6098919817E-15
|
|
95 0.4840218706E-01
|
|
96 -0.4879465337E-15
|
|
97 -0.4561771282E-15
|
|
98 -0.2410067715E-16
|
|
99 0.1708237300E-15
|
|
100 -0.1838909030E-01
|
|
101 -0.4168248958E-15
|
|
102 -0.1188056789E-16
|
|
103 -0.2246833688E-15
|
|
104 -0.2540227908E-15
|
|
105 0.1307978532E-01
|
|
106 0.1799476980E-14
|
|
107 -0.4291629091E-15
|
|
108 -0.5994497541E-15
|
|
109 0.2756055930E-15
|
|
110 -0.1838630731E-01
|
|
111 0.5598197146E-15
|
|
112 -0.1903179481E-14
|
|
113 -0.2949212297E-15
|
|
114 -0.1787558134E-15
|
|
115 0.4838961172E-01
|
|
116 -0.9112044891E-15
|
|
117 -0.3716540931E-15
|
|
118 0.3718076174E-15
|
|
119 0.5047175459E-15
|
|
120 -0.2137718160E+00
|
|
Sym= 1
|
|
Ene= 0.533064040135360
|
|
Spin= Alpha
|
|
Occup= 4.958742254454290E-003
|
|
1 -0.9111261842E-15
|
|
2 -0.1843250414E-14
|
|
3 0.3903134958E-14
|
|
4 0.1076981582E-14
|
|
5 0.1744084358E-15
|
|
6 0.2300493693E-01
|
|
7 -0.4371983073E-15
|
|
8 -0.3419181096E-14
|
|
9 -0.6649593334E-01
|
|
10 0.6830259982E-15
|
|
11 0.2032731147E-15
|
|
12 -0.8862978905E-15
|
|
13 0.8074264171E-15
|
|
14 -0.3054959870E-01
|
|
15 0.6418884479E-02
|
|
16 -0.5622734865E-15
|
|
17 -0.1466541544E-15
|
|
18 -0.3896833132E-14
|
|
19 -0.6942043453E-15
|
|
20 -0.7525165103E-15
|
|
21 0.3496503609E+00
|
|
22 -0.4610211326E-15
|
|
23 0.3444983265E-14
|
|
24 0.6874258755E-01
|
|
25 0.8370657922E-16
|
|
26 -0.4564913143E-15
|
|
27 0.3727845923E-15
|
|
28 0.5058610958E-15
|
|
29 -0.5880573398E-01
|
|
30 -0.2165420995E+00
|
|
31 -0.5672622823E-15
|
|
32 -0.4606970241E-15
|
|
33 0.2461818218E-14
|
|
34 -0.1164570212E-14
|
|
35 0.9942308791E-15
|
|
36 -0.3305687040E+00
|
|
37 0.1153169007E-14
|
|
38 0.2145280163E-14
|
|
39 -0.9290487372E-01
|
|
40 -0.2284491286E-15
|
|
41 0.6805093396E-15
|
|
42 -0.4520594440E-15
|
|
43 -0.8005404207E-16
|
|
44 0.1050826116E+01
|
|
45 -0.4236889850E+00
|
|
46 0.6061636075E-16
|
|
47 -0.3158273023E-15
|
|
48 0.1520961898E-14
|
|
49 0.2327020199E-15
|
|
50 0.4950944081E-15
|
|
51 -0.1602464344E+00
|
|
52 -0.2383786931E-14
|
|
53 -0.1020023280E-14
|
|
54 0.1372437082E+00
|
|
55 0.1044088660E-14
|
|
56 -0.7997279032E-16
|
|
57 -0.9641146846E-15
|
|
58 -0.1222560114E-14
|
|
59 0.1925270579E+00
|
|
60 -0.1200645185E+00
|
|
61 0.9709520191E-15
|
|
62 0.2033077172E-14
|
|
63 -0.2123108985E-14
|
|
64 0.2965956090E-15
|
|
65 -0.1423850123E-14
|
|
66 -0.3322642192E-01
|
|
67 0.9751522373E-15
|
|
68 -0.2138028100E-14
|
|
69 -0.2305959149E-01
|
|
70 0.7493942213E-16
|
|
71 -0.7781912274E-15
|
|
72 0.7032507767E-15
|
|
73 -0.8291753810E-15
|
|
74 0.1008980206E-01
|
|
75 0.3324701957E-01
|
|
76 0.4642015006E-15
|
|
77 0.1008017570E-14
|
|
78 -0.9611338351E-15
|
|
79 0.3377165704E-15
|
|
80 0.6621518102E-15
|
|
81 -0.8050470574E-01
|
|
82 0.1163890668E-14
|
|
83 -0.2520383033E-14
|
|
84 0.2571283570E-01
|
|
85 -0.4967096899E-15
|
|
86 0.5962513178E-15
|
|
87 -0.9954111014E-16
|
|
88 -0.2582341098E-15
|
|
89 0.9111340670E-02
|
|
90 0.2724452614E-01
|
|
91 0.4180003999E-15
|
|
92 -0.1163020001E-14
|
|
93 -0.4880951387E-15
|
|
94 -0.1663557586E-15
|
|
95 -0.2990797601E-01
|
|
96 -0.1442335528E-15
|
|
97 0.1777834548E-15
|
|
98 -0.1276206768E-15
|
|
99 0.6535152037E-15
|
|
100 0.2403748699E+00
|
|
101 -0.1717402817E-15
|
|
102 -0.7476239137E-15
|
|
103 -0.1448204200E-15
|
|
104 0.6711085985E-16
|
|
105 -0.2845614922E-01
|
|
106 -0.1766662819E-14
|
|
107 0.1220863206E-15
|
|
108 0.8770141336E-15
|
|
109 -0.1198528333E-15
|
|
110 0.8534537421E-02
|
|
111 -0.4057455774E-15
|
|
112 0.1180834280E-14
|
|
113 -0.1350446794E-15
|
|
114 -0.6811311398E-16
|
|
115 -0.4914794039E-02
|
|
116 0.1588683215E-14
|
|
117 0.5278295492E-15
|
|
118 -0.4260449097E-15
|
|
119 -0.6428548716E-15
|
|
120 0.2125564151E-02
|
|
Sym= 1
|
|
Ene= 1.71760030645325
|
|
Spin= Alpha
|
|
Occup= 4.848147226624330E-003
|
|
1 0.1098614366E-14
|
|
2 0.3996660066E-14
|
|
3 -0.3964698914E-14
|
|
4 0.5310831242E-15
|
|
5 -0.2311258692E-15
|
|
6 0.1352456174E-01
|
|
7 0.1322379123E-14
|
|
8 0.6951147704E-15
|
|
9 0.2877690952E-02
|
|
10 -0.4020106432E-15
|
|
11 0.6881289307E-16
|
|
12 0.3331973227E-15
|
|
13 0.4891833085E-15
|
|
14 0.2601063395E-05
|
|
15 -0.5189406135E-03
|
|
16 0.9843835412E-15
|
|
17 0.1988529513E-15
|
|
18 -0.4426365124E-15
|
|
19 -0.1001153774E-15
|
|
20 -0.1131951287E-15
|
|
21 0.1173978899E-01
|
|
22 0.1347385116E-14
|
|
23 0.2482916993E-14
|
|
24 -0.2697569945E-02
|
|
25 0.2881050404E-15
|
|
26 -0.5000128638E-15
|
|
27 0.2119088867E-15
|
|
28 -0.6403124295E-17
|
|
29 0.5757964015E-02
|
|
30 -0.6347064612E-02
|
|
31 -0.3320343918E-15
|
|
32 0.2554964425E-15
|
|
33 -0.6102929993E-15
|
|
34 -0.9398509559E-15
|
|
35 0.4507634686E-15
|
|
36 -0.3803494765E-01
|
|
37 -0.3813123828E-16
|
|
38 0.2875764744E-14
|
|
39 0.2750581035E-01
|
|
40 -0.4927397647E-15
|
|
41 0.2304351751E-15
|
|
42 0.2623049247E-15
|
|
43 -0.3236536100E-15
|
|
44 -0.2799534191E-01
|
|
45 -0.1464649712E-01
|
|
46 -0.3906355511E-15
|
|
47 0.1720015700E-14
|
|
48 -0.3050367988E-15
|
|
49 -0.4509981633E-15
|
|
50 -0.1292880860E-15
|
|
51 -0.3201638653E+00
|
|
52 -0.3868554112E-14
|
|
53 0.3683124436E-15
|
|
54 0.3441555223E-01
|
|
55 -0.3455388754E-15
|
|
56 0.3175046626E-15
|
|
57 0.2803367819E-16
|
|
58 -0.7099281459E-15
|
|
59 -0.1101880419E-04
|
|
60 0.2577660802E+00
|
|
61 -0.2668340437E-15
|
|
62 -0.2251426510E-14
|
|
63 0.1378091271E-14
|
|
64 -0.8200393243E-15
|
|
65 -0.1905637911E-14
|
|
66 -0.3808073527E-01
|
|
67 0.9777295728E-15
|
|
68 -0.2050087694E-14
|
|
69 0.2747963596E-01
|
|
70 -0.5619784962E-15
|
|
71 0.1494156451E-15
|
|
72 0.4125635719E-15
|
|
73 -0.6790895295E-16
|
|
74 0.2804339800E-01
|
|
75 -0.1462891090E-01
|
|
76 0.1378428935E-15
|
|
77 0.1335631628E-14
|
|
78 0.1013031271E-14
|
|
79 0.4761368317E-15
|
|
80 0.2261826471E-14
|
|
81 0.1178733017E-01
|
|
82 0.1523795648E-14
|
|
83 -0.5927931557E-14
|
|
84 -0.2694865495E-02
|
|
85 -0.8644134859E-15
|
|
86 0.6396683359E-15
|
|
87 0.2247454586E-15
|
|
88 0.3855209934E-15
|
|
89 -0.5777205120E-02
|
|
90 -0.6350726822E-02
|
|
91 -0.1544181614E-14
|
|
92 0.8469953977E-15
|
|
93 -0.5649441239E-15
|
|
94 -0.1040372637E-15
|
|
95 0.1851481787E-02
|
|
96 -0.1450887984E-14
|
|
97 0.7456083589E-15
|
|
98 -0.5371950371E-15
|
|
99 -0.1014807451E-15
|
|
100 -0.1040971327E-01
|
|
101 -0.1442836473E-15
|
|
102 0.2477651048E-15
|
|
103 0.1220441355E-15
|
|
104 0.3396177002E-15
|
|
105 0.1142190757E+01
|
|
106 -0.1589298840E-14
|
|
107 -0.4424786941E-15
|
|
108 0.1399367493E-15
|
|
109 0.2912507948E-15
|
|
110 -0.1041892778E-01
|
|
111 -0.1981923421E-14
|
|
112 0.7351586576E-15
|
|
113 0.8353903265E-15
|
|
114 0.9469965244E-15
|
|
115 0.1849502960E-02
|
|
116 -0.6223427064E-15
|
|
117 0.1315901692E-14
|
|
118 0.1611760563E-15
|
|
119 0.3772060887E-15
|
|
120 -0.5208562509E-03
|
|
Sym= 1
|
|
Ene= 0.548738194419086
|
|
Spin= Alpha
|
|
Occup= 4.847764463455220E-003
|
|
1 0.2646574479E-15
|
|
2 0.1158240042E-14
|
|
3 -0.2550679936E-14
|
|
4 0.2112567136E-15
|
|
5 -0.3768103256E-15
|
|
6 -0.4300164068E-01
|
|
7 -0.7587427424E-15
|
|
8 0.9288792701E-15
|
|
9 0.6377034088E-02
|
|
10 0.7550640286E-16
|
|
11 -0.1877557101E-15
|
|
12 0.1122492254E-15
|
|
13 0.8757056885E-15
|
|
14 -0.1372633386E-01
|
|
15 0.1028711249E-01
|
|
16 -0.3378251410E-15
|
|
17 -0.8025293722E-15
|
|
18 0.2656320851E-14
|
|
19 0.3979036472E-15
|
|
20 -0.7625510633E-15
|
|
21 0.6505249205E-01
|
|
22 -0.3127049531E-15
|
|
23 -0.1000756016E-15
|
|
24 -0.2766576352E-01
|
|
25 -0.1330567946E-15
|
|
26 0.4082764021E-15
|
|
27 -0.2752190880E-15
|
|
28 0.1969808012E-15
|
|
29 0.4776136600E-04
|
|
30 -0.3790044746E-01
|
|
31 0.1857968430E-15
|
|
32 0.3198375081E-15
|
|
33 -0.3167694919E-14
|
|
34 -0.2195653584E-15
|
|
35 0.2257519087E-15
|
|
36 0.1810572352E+00
|
|
37 0.3473426897E-15
|
|
38 -0.1669275880E-14
|
|
39 0.3550320724E-02
|
|
40 0.6775693934E-15
|
|
41 -0.8933492817E-15
|
|
42 0.2157789236E-15
|
|
43 0.3661320928E-15
|
|
44 0.7413566945E-01
|
|
45 -0.1309511136E+00
|
|
46 0.4490676557E-15
|
|
47 0.1633885627E-15
|
|
48 -0.9446397650E-15
|
|
49 0.1808628815E-15
|
|
50 -0.4089993748E-15
|
|
51 -0.2059682505E+00
|
|
52 -0.9286522920E-15
|
|
53 0.1947816019E-14
|
|
54 0.3665189059E-01
|
|
55 0.4090340686E-15
|
|
56 -0.6332012456E-15
|
|
57 0.2241669585E-15
|
|
58 -0.4334131289E-15
|
|
59 0.8731454163E+00
|
|
60 0.8067291227E+00
|
|
61 0.3395283147E-15
|
|
62 0.1717567229E-14
|
|
63 -0.3625748001E-14
|
|
64 0.2450030606E-15
|
|
65 -0.2219800882E-15
|
|
66 -0.2214634041E+00
|
|
67 -0.6771440617E-15
|
|
68 -0.1340442402E-14
|
|
69 0.8169718620E-01
|
|
70 0.1576391526E-15
|
|
71 0.2300048272E-15
|
|
72 -0.3876438016E-15
|
|
73 -0.3138408356E-15
|
|
74 0.2396239041E+00
|
|
75 0.1026566206E+00
|
|
76 -0.2794276142E-15
|
|
77 0.3133239207E-15
|
|
78 0.2911359717E-14
|
|
79 0.1622044696E-15
|
|
80 0.6805337270E-15
|
|
81 -0.7302337676E-01
|
|
82 -0.4561635569E-15
|
|
83 -0.1921879486E-14
|
|
84 0.3517103477E-03
|
|
85 0.5747686298E-15
|
|
86 -0.8825919480E-16
|
|
87 -0.4865102356E-15
|
|
88 0.4837913496E-15
|
|
89 -0.1155885752E-01
|
|
90 0.2687911132E-01
|
|
91 0.1082282160E-14
|
|
92 -0.5034242257E-15
|
|
93 0.4693565060E-15
|
|
94 -0.2925923481E-15
|
|
95 0.2530634253E-02
|
|
96 -0.3031513882E-15
|
|
97 0.1367524089E-15
|
|
98 0.4841083356E-16
|
|
99 -0.6300760057E-16
|
|
100 -0.2613224050E-01
|
|
101 0.3736682692E-16
|
|
102 0.8102124658E-15
|
|
103 -0.9939887160E-17
|
|
104 -0.6220244877E-16
|
|
105 0.2408610086E+00
|
|
106 0.2676333710E-15
|
|
107 0.7371528681E-16
|
|
108 0.3565438202E-15
|
|
109 0.2745413308E-17
|
|
110 -0.2867606820E-01
|
|
111 -0.1172304375E-14
|
|
112 0.1136910442E-14
|
|
113 -0.1182465262E-15
|
|
114 0.2738056684E-15
|
|
115 0.5938763460E-02
|
|
116 0.6016458992E-15
|
|
117 -0.6712892568E-15
|
|
118 -0.1826516847E-15
|
|
119 -0.3610652666E-15
|
|
120 -0.2359818187E-02
|
|
Sym= 1
|
|
Ene= 1.02605267941509
|
|
Spin= Alpha
|
|
Occup= 3.901556740358650E-003
|
|
1 -0.8563784387E-02
|
|
2 -0.5051631569E-01
|
|
3 -0.6280770054E+00
|
|
4 0.9552939309E-01
|
|
5 0.2130807676E-01
|
|
6 0.2338015539E-16
|
|
7 -0.1133298847E+01
|
|
8 0.6571138722E+00
|
|
9 0.2172070848E-15
|
|
10 -0.9378771108E-02
|
|
11 -0.3858374808E-02
|
|
12 0.1323727286E-01
|
|
13 -0.1200694415E-02
|
|
14 -0.2589461217E-17
|
|
15 0.5058193762E-15
|
|
16 -0.1620576441E+00
|
|
17 -0.5370626218E+00
|
|
18 0.5218783843E+01
|
|
19 -0.7745893389E-02
|
|
20 -0.1614854886E+00
|
|
21 0.3783142249E-15
|
|
22 -0.1609587426E+00
|
|
23 -0.2959542940E+01
|
|
24 -0.5432540848E-15
|
|
25 0.3607796971E-01
|
|
26 0.6750470109E-01
|
|
27 -0.1035828086E+00
|
|
28 -0.7947438770E-02
|
|
29 0.3437959394E-15
|
|
30 -0.4531811163E-15
|
|
31 -0.2230306930E+00
|
|
32 -0.9779125891E+00
|
|
33 0.1212788434E+01
|
|
34 0.1444505277E+00
|
|
35 0.5598097133E+00
|
|
36 -0.9091899021E-15
|
|
37 0.5721630443E+00
|
|
38 -0.6874634021E+01
|
|
39 0.5517914553E-15
|
|
40 0.1976783364E+00
|
|
41 -0.8469579463E-01
|
|
42 -0.1129827528E+00
|
|
43 -0.2081921744E-01
|
|
44 -0.6549501085E-15
|
|
45 -0.8527661586E-15
|
|
46 0.1052652381E+00
|
|
47 0.2962039222E+00
|
|
48 -0.2547537806E+01
|
|
49 0.1465787603E+00
|
|
50 -0.1288771635E+00
|
|
51 -0.1268950817E-14
|
|
52 0.3822845250E+01
|
|
53 0.9585276725E+00
|
|
54 0.6076502370E-15
|
|
55 -0.1978479803E+00
|
|
56 0.8853600922E-01
|
|
57 0.1093121701E+00
|
|
58 -0.7140890539E-01
|
|
59 -0.3258713189E-15
|
|
60 0.5969714995E-15
|
|
61 0.4314862484E-01
|
|
62 0.1718392764E+00
|
|
63 -0.1815060634E+01
|
|
64 -0.4312519790E-01
|
|
65 -0.1019152514E+00
|
|
66 -0.1146318619E-15
|
|
67 0.8653862732E+00
|
|
68 0.1404293384E+01
|
|
69 0.6246604861E-15
|
|
70 0.3177955431E-01
|
|
71 -0.1558123819E-01
|
|
72 -0.1619824770E-01
|
|
73 0.2084494779E-01
|
|
74 0.1321565240E-15
|
|
75 -0.1324752545E-15
|
|
76 -0.2303216677E-01
|
|
77 -0.7652175007E-01
|
|
78 0.5354823418E+00
|
|
79 -0.5136749138E-02
|
|
80 0.2946321838E-01
|
|
81 0.1616980171E-15
|
|
82 -0.8310707529E+00
|
|
83 0.6737412962E+00
|
|
84 -0.1260942552E-15
|
|
85 0.1308398171E-01
|
|
86 0.1065437763E-01
|
|
87 -0.2373859476E-01
|
|
88 0.3906370410E-02
|
|
89 0.3456915799E-15
|
|
90 0.2413191296E-15
|
|
91 -0.2183191227E+00
|
|
92 0.4670015834E+00
|
|
93 0.1268385736E-01
|
|
94 0.7214264768E-01
|
|
95 0.5636536155E-15
|
|
96 -0.1845754751E+01
|
|
97 0.2156209177E-01
|
|
98 -0.2450982121E+00
|
|
99 0.3053151372E+00
|
|
100 -0.3807148655E-15
|
|
101 0.4403893993E+00
|
|
102 0.4428371196E-01
|
|
103 -0.1154185435E+00
|
|
104 -0.7230298687E-01
|
|
105 -0.8659616154E-17
|
|
106 0.1362536224E+00
|
|
107 -0.6537957781E-01
|
|
108 -0.5957479648E-02
|
|
109 -0.3750486879E-01
|
|
110 0.1258736648E-15
|
|
111 0.1976241518E-01
|
|
112 0.7357536381E-01
|
|
113 0.3058680102E-01
|
|
114 -0.2270382444E-01
|
|
115 -0.3629787472E-15
|
|
116 -0.6096817807E-01
|
|
117 -0.8771053692E-01
|
|
118 0.1881203281E-01
|
|
119 -0.2674507883E-01
|
|
120 -0.2976683197E-15
|
|
Sym= 1
|
|
Ene= 1.74563521302528
|
|
Spin= Alpha
|
|
Occup= 3.900271527759630E-003
|
|
1 -0.1394264349E-01
|
|
2 -0.4416271920E-01
|
|
3 0.1502815349E+00
|
|
4 -0.2052236822E-01
|
|
5 0.1967020701E-02
|
|
6 0.7929917548E-15
|
|
7 0.1191283367E+00
|
|
8 -0.1657593892E-01
|
|
9 0.6277769660E-15
|
|
10 -0.5753452032E-02
|
|
11 0.5302558864E-02
|
|
12 0.4504646509E-03
|
|
13 0.8651938912E-02
|
|
14 -0.4617982018E-15
|
|
15 0.9162713168E-16
|
|
16 0.1215955627E-02
|
|
17 0.4652972697E-02
|
|
18 -0.2036040229E-01
|
|
19 0.4514624125E-03
|
|
20 0.6720815966E-03
|
|
21 0.3369718994E-15
|
|
22 0.2372721832E-01
|
|
23 0.6819645723E-01
|
|
24 -0.1167474673E-14
|
|
25 -0.8952028657E-03
|
|
26 -0.4418695964E-03
|
|
27 0.1337560937E-02
|
|
28 -0.7225487943E-02
|
|
29 -0.2969727888E-15
|
|
30 0.2159154278E-16
|
|
31 0.1583813296E-01
|
|
32 0.6139694714E-01
|
|
33 -0.1425070278E+00
|
|
34 0.3407677540E-01
|
|
35 -0.2638589917E-01
|
|
36 -0.5769610407E-15
|
|
37 -0.7097500475E-01
|
|
38 0.1086479144E+00
|
|
39 0.7992408616E-15
|
|
40 -0.7383167034E-02
|
|
41 0.5224952347E-02
|
|
42 0.2158424282E-02
|
|
43 -0.2744940539E-01
|
|
44 0.6004006206E-16
|
|
45 -0.4541728721E-15
|
|
46 0.4031230055E-01
|
|
47 0.1544870134E+00
|
|
48 -0.4359201388E+00
|
|
49 0.4635216200E-01
|
|
50 0.4645118801E-01
|
|
51 0.6056279626E-15
|
|
52 -0.3362497122E+00
|
|
53 0.1526188075E-01
|
|
54 -0.4927172806E-15
|
|
55 -0.6029062922E-01
|
|
56 0.7963478350E-01
|
|
57 -0.1934452977E-01
|
|
58 0.8227734834E-01
|
|
59 -0.1324750709E-15
|
|
60 0.1385096032E-15
|
|
61 -0.1565615650E+00
|
|
62 -0.5633751401E+00
|
|
63 0.2512240173E+00
|
|
64 -0.3552961560E+00
|
|
65 0.8497318397E-01
|
|
66 0.3067063754E-15
|
|
67 -0.2460729403E+00
|
|
68 -0.5254172715E+00
|
|
69 -0.9084993445E-16
|
|
70 -0.3412165250E+00
|
|
71 0.2513179701E+00
|
|
72 0.8989851890E-01
|
|
73 -0.3365217579E-01
|
|
74 -0.7897428897E-17
|
|
75 0.9405748198E-16
|
|
76 -0.4250136805E-01
|
|
77 -0.1742978921E+00
|
|
78 0.4054455730E+00
|
|
79 -0.1026493743E-01
|
|
80 0.1115168650E+00
|
|
81 0.6851939053E-16
|
|
82 0.2257513699E+00
|
|
83 -0.2635057536E+00
|
|
84 -0.1016903919E-14
|
|
85 0.4657973887E-01
|
|
86 -0.4012899121E-01
|
|
87 -0.6450704111E-02
|
|
88 -0.6462491899E-01
|
|
89 0.2181504421E-15
|
|
90 -0.5842147493E-16
|
|
91 -0.3830534891E-02
|
|
92 -0.1129785196E-02
|
|
93 -0.2819395089E-02
|
|
94 -0.2912969764E-02
|
|
95 -0.1342039625E-15
|
|
96 0.3080956182E-01
|
|
97 -0.1663577573E-01
|
|
98 0.6350367458E-02
|
|
99 0.1279022742E-02
|
|
100 -0.9028111150E-15
|
|
101 -0.3340591961E-01
|
|
102 0.3338309269E-01
|
|
103 0.2545898754E-01
|
|
104 -0.3148832342E-01
|
|
105 0.9495445009E-16
|
|
106 0.1610501773E+00
|
|
107 0.7497081758E-01
|
|
108 -0.3587578155E+00
|
|
109 0.1228833844E+01
|
|
110 0.1880105874E-15
|
|
111 -0.4170794354E-01
|
|
112 -0.2343228969E-01
|
|
113 -0.2154856693E-01
|
|
114 0.1324383363E-01
|
|
115 0.1332812888E-15
|
|
116 -0.2079010646E-01
|
|
117 0.1192365471E-01
|
|
118 -0.3282436804E-02
|
|
119 0.1220828795E-02
|
|
120 -0.1700150092E-15
|
|
Sym= 1
|
|
Ene= 1.79389910483769
|
|
Spin= Alpha
|
|
Occup= 3.354389088834600E-003
|
|
1 -0.4071950746E+00
|
|
2 -0.2142512776E+01
|
|
3 0.1157373908E+01
|
|
4 0.8958648653E-05
|
|
5 -0.1987649121E+01
|
|
6 -0.7553602572E-15
|
|
7 0.1656511902E-03
|
|
8 0.5926347297E+00
|
|
9 0.6413213702E-15
|
|
10 0.5379033830E+00
|
|
11 -0.6946354682E+00
|
|
12 0.1567334070E+00
|
|
13 -0.2042795706E-04
|
|
14 -0.1484728678E-15
|
|
15 0.6632048235E-15
|
|
16 -0.4956116737E-01
|
|
17 -0.1602956402E+00
|
|
18 0.4678730764E-01
|
|
19 -0.7903701264E-01
|
|
20 -0.5373755579E-01
|
|
21 0.2415278179E-17
|
|
22 0.5715388668E-02
|
|
23 0.6128946182E-01
|
|
24 0.1747760602E-15
|
|
25 0.7917407261E-01
|
|
26 -0.6046794423E-01
|
|
27 -0.1870636775E-01
|
|
28 -0.9816838514E-01
|
|
29 -0.2397663402E-15
|
|
30 -0.1666035554E-15
|
|
31 0.1030307554E-01
|
|
32 0.2928093726E-01
|
|
33 -0.1983130733E-01
|
|
34 -0.7262860147E-02
|
|
35 0.4150677841E-02
|
|
36 -0.1055858536E-14
|
|
37 -0.1932419869E-01
|
|
38 -0.3776316180E-02
|
|
39 0.1564584779E-14
|
|
40 -0.1784518835E-01
|
|
41 0.1638350288E-01
|
|
42 0.1461253269E-02
|
|
43 -0.4418435354E-01
|
|
44 -0.5914599925E-15
|
|
45 -0.1286485902E-15
|
|
46 -0.6883243601E-03
|
|
47 -0.5850418424E-02
|
|
48 0.1466732698E-01
|
|
49 0.9614351645E-06
|
|
50 -0.1557085598E-02
|
|
51 -0.1273448024E-15
|
|
52 -0.1564725903E-03
|
|
53 -0.1015642574E-01
|
|
54 -0.8365716416E-15
|
|
55 -0.2586805953E-01
|
|
56 0.2056445104E-01
|
|
57 0.5305049819E-02
|
|
58 0.4516461106E-05
|
|
59 0.8643462508E-16
|
|
60 0.8554801165E-17
|
|
61 0.1029386145E-01
|
|
62 0.2922763695E-01
|
|
63 -0.1976944972E-01
|
|
64 0.7264681195E-02
|
|
65 0.4147022627E-02
|
|
66 -0.1946108472E-15
|
|
67 0.1915914981E-01
|
|
68 -0.4045383121E-02
|
|
69 0.1335373859E-14
|
|
70 -0.1783674514E-01
|
|
71 0.1637240913E-01
|
|
72 0.1464124814E-02
|
|
73 0.4418079973E-01
|
|
74 0.5502813997E-15
|
|
75 -0.2615750147E-15
|
|
76 -0.4955634757E-01
|
|
77 -0.1602924965E+00
|
|
78 0.4672424683E-01
|
|
79 0.7903686696E-01
|
|
80 -0.5375965089E-01
|
|
81 -0.6237383617E-15
|
|
82 -0.5556127424E-02
|
|
83 0.6102460513E-01
|
|
84 0.1746416347E-15
|
|
85 0.7916200681E-01
|
|
86 -0.6046312813E-01
|
|
87 -0.1869896942E-01
|
|
88 0.9818498947E-01
|
|
89 -0.9315744941E-15
|
|
90 0.4521247062E-15
|
|
91 -0.9885531731E-01
|
|
92 0.4366358740E-01
|
|
93 -0.1780080156E-01
|
|
94 0.2808610768E-01
|
|
95 0.3654529477E-15
|
|
96 0.4151815095E-01
|
|
97 -0.2817473379E-01
|
|
98 0.1272187745E-01
|
|
99 0.3099368650E-02
|
|
100 -0.3220456798E-15
|
|
101 -0.2460555823E-01
|
|
102 0.7525725736E-02
|
|
103 0.1450461970E-04
|
|
104 -0.5566524679E-02
|
|
105 0.1803326796E-15
|
|
106 0.4149603814E-01
|
|
107 -0.2815048433E-01
|
|
108 -0.1271726980E-01
|
|
109 0.3114614744E-02
|
|
110 0.5378514850E-16
|
|
111 -0.9883961581E-01
|
|
112 0.4365475039E-01
|
|
113 0.1779140127E-01
|
|
114 0.2808633709E-01
|
|
115 0.4200470146E-15
|
|
116 0.2928238341E+01
|
|
117 -0.1368768186E+01
|
|
118 -0.4459557036E-05
|
|
119 -0.9897067258E+00
|
|
120 -0.4742087015E-15
|
|
Sym= 1
|
|
Ene= 1.02664536967921
|
|
Spin= Alpha
|
|
Occup= 3.353806648031190E-003
|
|
1 0.1052804255E+00
|
|
2 0.2962615600E+00
|
|
3 -0.2547733140E+01
|
|
4 -0.1465852019E+00
|
|
5 0.1288544207E+00
|
|
6 -0.1034612646E-15
|
|
7 -0.3822811407E+01
|
|
8 -0.9585260297E+00
|
|
9 -0.7375558510E-15
|
|
10 -0.1978363175E+00
|
|
11 0.8852305746E-01
|
|
12 0.1093134591E+00
|
|
13 -0.7140561014E-01
|
|
14 -0.8015845638E-16
|
|
15 -0.2091725653E-15
|
|
16 0.4315073100E-01
|
|
17 0.1718483883E+00
|
|
18 -0.1815067984E+01
|
|
19 0.4312385518E-01
|
|
20 0.1019205865E+00
|
|
21 -0.9731423157E-15
|
|
22 -0.8653652468E+00
|
|
23 -0.1404227142E+01
|
|
24 0.1692841657E-14
|
|
25 0.3177086709E-01
|
|
26 -0.1557844125E-01
|
|
27 -0.1619235742E-01
|
|
28 0.2083623625E-01
|
|
29 -0.1094824385E-15
|
|
30 0.1507819932E-15
|
|
31 -0.2302979942E-01
|
|
32 -0.7650504138E-01
|
|
33 0.5354357715E+00
|
|
34 0.5146501374E-02
|
|
35 -0.2946346744E-01
|
|
36 -0.7498915591E-16
|
|
37 0.8310432427E+00
|
|
38 -0.6736667393E+00
|
|
39 -0.9386633004E-15
|
|
40 0.1308514901E-01
|
|
41 0.1065192693E-01
|
|
42 -0.2373731136E-01
|
|
43 0.3903475857E-02
|
|
44 0.1265226977E-15
|
|
45 0.5022136498E-15
|
|
46 -0.8564925127E-02
|
|
47 -0.5052184010E-01
|
|
48 -0.6279579754E+00
|
|
49 -0.9550373918E-01
|
|
50 -0.2132815339E-01
|
|
51 -0.1409127375E-15
|
|
52 0.1133226639E+01
|
|
53 -0.6570544632E+00
|
|
54 0.4704550812E-15
|
|
55 -0.9380514379E-02
|
|
56 -0.3854409611E-02
|
|
57 0.1323505093E-01
|
|
58 -0.1199921217E-02
|
|
59 0.3009189126E-15
|
|
60 -0.7629021635E-16
|
|
61 -0.1620532750E+00
|
|
62 -0.5370544623E+00
|
|
63 0.5218660075E+01
|
|
64 0.7714244129E-02
|
|
65 0.1614891954E+00
|
|
66 -0.4368581087E-15
|
|
67 0.1610925104E+00
|
|
68 0.2959419130E+01
|
|
69 -0.3631966034E-15
|
|
70 0.3608114955E-01
|
|
71 0.6748032371E-01
|
|
72 -0.1035616110E+00
|
|
73 -0.7942387481E-02
|
|
74 -0.1892029130E-15
|
|
75 0.2044037627E-15
|
|
76 -0.2230415226E+00
|
|
77 -0.9779529282E+00
|
|
78 0.1213019581E+01
|
|
79 -0.1444454168E+00
|
|
80 -0.5598208045E+00
|
|
81 -0.6306665401E-15
|
|
82 -0.5722184531E+00
|
|
83 0.6874570017E+01
|
|
84 0.7146049373E-15
|
|
85 0.1976746078E+00
|
|
86 -0.8468691206E-01
|
|
87 -0.1129879067E+00
|
|
88 -0.2079394764E-01
|
|
89 -0.2127588209E-15
|
|
90 -0.1275048797E-15
|
|
91 0.1362429229E+00
|
|
92 -0.6538499750E-01
|
|
93 0.5950761866E-02
|
|
94 0.3749515511E-01
|
|
95 -0.2426169786E-15
|
|
96 0.1976752520E-01
|
|
97 0.7359886843E-01
|
|
98 -0.3058011759E-01
|
|
99 0.2270054337E-01
|
|
100 0.5582383069E-15
|
|
101 -0.6098377389E-01
|
|
102 -0.8769187363E-01
|
|
103 -0.1881454383E-01
|
|
104 0.2673294809E-01
|
|
105 0.7940764839E-15
|
|
106 -0.2183161642E+00
|
|
107 0.4669227666E+00
|
|
108 -0.1268430803E-01
|
|
109 -0.7214365498E-01
|
|
110 0.6611392535E-15
|
|
111 -0.1845771649E+01
|
|
112 0.2156991974E-01
|
|
113 0.2451165241E+00
|
|
114 -0.3053177172E+00
|
|
115 0.5957424688E-15
|
|
116 0.4404489325E+00
|
|
117 0.4428588076E-01
|
|
118 0.1154216448E+00
|
|
119 0.7228127374E-01
|
|
120 0.3550754249E-15
|
|
Sym= 1
|
|
Ene= 1.23372054147834
|
|
Spin= Alpha
|
|
Occup= 3.158729946986470E-003
|
|
1 -0.5538132399E-01
|
|
2 -0.2278016019E+00
|
|
3 -0.2017553104E+00
|
|
4 0.1397677858E+00
|
|
5 0.9250122405E-01
|
|
6 0.4361681686E-15
|
|
7 0.1023221416E+00
|
|
8 0.3959855389E-01
|
|
9 0.1261707729E-15
|
|
10 -0.1080902471E+00
|
|
11 0.1016245841E+00
|
|
12 0.6465453594E-02
|
|
13 -0.1508679157E-01
|
|
14 -0.1207980291E-15
|
|
15 -0.3556424258E-16
|
|
16 -0.1238018911E-01
|
|
17 -0.2706098720E-02
|
|
18 0.5400892606E+00
|
|
19 -0.1928362647E+00
|
|
20 -0.4498159726E-01
|
|
21 0.1927830967E-15
|
|
22 0.3649032526E+00
|
|
23 0.8061340329E-01
|
|
24 0.4597217884E-16
|
|
25 0.8015692307E-01
|
|
26 -0.2326990251E-01
|
|
27 -0.5688677115E-01
|
|
28 0.3743597479E+00
|
|
29 -0.2894839716E-16
|
|
30 -0.7530157699E-16
|
|
31 0.1290910795E+00
|
|
32 0.4160223030E+00
|
|
33 -0.2198147279E+01
|
|
34 0.1374045073E+00
|
|
35 0.1325419506E+00
|
|
36 0.2337948526E-16
|
|
37 -0.1267511489E+01
|
|
38 0.1316941276E+00
|
|
39 -0.1997367573E-15
|
|
40 -0.9552515847E+00
|
|
41 0.1568149120E+00
|
|
42 0.7984359339E+00
|
|
43 0.1109046292E+01
|
|
44 0.2776275986E-15
|
|
45 -0.1654015516E-15
|
|
46 0.1798246866E+00
|
|
47 0.6948193921E+00
|
|
48 0.1431284153E+01
|
|
49 -0.5668799839E+00
|
|
50 0.2960110974E+00
|
|
51 0.4275963186E-16
|
|
52 -0.3048938023E+00
|
|
53 0.6359103605E+00
|
|
54 0.4907649790E-15
|
|
55 0.1629708577E+00
|
|
56 0.1863989813E-01
|
|
57 -0.1816112655E+00
|
|
58 -0.1688503139E+00
|
|
59 -0.2865866600E-17
|
|
60 0.5511228923E-15
|
|
61 0.6967507185E-02
|
|
62 0.1754261391E-01
|
|
63 -0.6700141380E+00
|
|
64 0.1413276058E-01
|
|
65 0.2259411785E-01
|
|
66 0.1374238915E-15
|
|
67 0.2486452935E+00
|
|
68 -0.3327016997E+00
|
|
69 -0.5198300719E-15
|
|
70 0.1883918174E-01
|
|
71 -0.4681068452E-01
|
|
72 0.2797154782E-01
|
|
73 -0.3357907189E-01
|
|
74 0.5009795914E-15
|
|
75 0.1053792323E-15
|
|
76 -0.1436366745E-01
|
|
77 -0.3887446916E-01
|
|
78 0.4793040398E+00
|
|
79 0.4531160573E-02
|
|
80 -0.2077164615E-01
|
|
81 -0.1125009754E-15
|
|
82 -0.1370314271E+00
|
|
83 -0.2498257431E+00
|
|
84 0.3460392373E-16
|
|
85 -0.1566407483E-01
|
|
86 0.4238562341E-01
|
|
87 -0.2672130126E-01
|
|
88 -0.3853712171E-01
|
|
89 -0.5509647059E-16
|
|
90 0.5208026531E-15
|
|
91 0.1702077840E+00
|
|
92 -0.1016630547E+00
|
|
93 0.7566805640E-01
|
|
94 0.3993261466E-01
|
|
95 -0.4033831600E-15
|
|
96 0.4244161227E-01
|
|
97 -0.2092619609E+00
|
|
98 -0.7418371703E-01
|
|
99 0.1949437395E+00
|
|
100 -0.1788195980E-16
|
|
101 -0.5623996203E-01
|
|
102 0.2122480669E+00
|
|
103 -0.1816180185E-02
|
|
104 -0.4117592279E-01
|
|
105 0.3197068857E-15
|
|
106 -0.4260008336E-01
|
|
107 -0.4407662882E-01
|
|
108 -0.8692295873E-02
|
|
109 -0.3145390012E-02
|
|
110 0.3820716414E-16
|
|
111 0.3014556514E-01
|
|
112 0.3573550241E-01
|
|
113 -0.2027748117E-02
|
|
114 0.1983128846E-02
|
|
115 -0.5003567839E-15
|
|
116 -0.6449488651E-01
|
|
117 0.3729343219E-01
|
|
118 -0.6888327476E-02
|
|
119 0.2384093638E-01
|
|
120 0.2328753696E-16
|
|
Sym= 1
|
|
Ene= 1.76472583366243
|
|
Spin= Alpha
|
|
Occup= 3.156885699856690E-003
|
|
1 -0.1565471894E+00
|
|
2 -0.5633103316E+00
|
|
3 0.2512669339E+00
|
|
4 0.1040491365E+00
|
|
5 -0.3501040393E+00
|
|
6 -0.1897699841E-16
|
|
7 0.5780281433E+00
|
|
8 0.4960280843E-01
|
|
9 -0.3688713515E-15
|
|
10 0.7792590620E-01
|
|
11 -0.1678152321E+00
|
|
12 0.8988951480E-01
|
|
13 0.3131456463E+00
|
|
14 0.5792093619E-15
|
|
15 0.2999217954E-15
|
|
16 -0.4250598480E-01
|
|
17 -0.1743268172E+00
|
|
18 0.4053584329E+00
|
|
19 -0.9146495960E-01
|
|
20 -0.6465244404E-01
|
|
21 -0.1141707569E-14
|
|
22 0.1153088513E+00
|
|
23 0.3272779768E+00
|
|
24 0.1085346745E-14
|
|
25 -0.6694253643E-01
|
|
26 0.7339028676E-01
|
|
27 -0.6447517018E-02
|
|
28 -0.1103784646E-01
|
|
29 0.1350202077E-15
|
|
30 0.5249486706E-15
|
|
31 -0.1394424656E-01
|
|
32 -0.4416706953E-01
|
|
33 0.1503016813E+00
|
|
34 0.8552071300E-02
|
|
35 -0.1877306541E-01
|
|
36 -0.2085537540E-15
|
|
37 -0.4521289565E-01
|
|
38 0.1115314010E+00
|
|
39 0.1385603083E-14
|
|
40 0.9031040147E-02
|
|
41 -0.9470042997E-02
|
|
42 0.4388711344E-03
|
|
43 0.1207572794E-02
|
|
44 -0.3564216018E-15
|
|
45 0.6218452264E-15
|
|
46 0.1213474647E-02
|
|
47 0.4648374439E-02
|
|
48 -0.2030405903E-01
|
|
49 -0.8032321494E-03
|
|
50 0.6888318188E-04
|
|
51 0.2002898085E-15
|
|
52 -0.7096812936E-01
|
|
53 -0.1357150600E-01
|
|
54 -0.5859584302E-15
|
|
55 -0.5978864043E-02
|
|
56 0.4640862976E-02
|
|
57 0.1338242765E-02
|
|
58 0.3849445884E-02
|
|
59 0.2943731682E-15
|
|
60 -0.8617470916E-15
|
|
61 0.1584770898E-01
|
|
62 0.6143176598E-01
|
|
63 -0.1426081871E+00
|
|
64 0.5817394676E-02
|
|
65 0.4270460708E-01
|
|
66 -0.3382280714E-15
|
|
67 -0.5861218489E-01
|
|
68 -0.1158573836E+00
|
|
69 0.7929220108E-15
|
|
70 -0.1853311584E-01
|
|
71 0.1635413353E-01
|
|
72 0.2178629958E-02
|
|
73 0.2002696452E-01
|
|
74 0.6953497577E-16
|
|
75 -0.1132408429E-15
|
|
76 0.4030469649E-01
|
|
77 0.1544642612E+00
|
|
78 -0.4357380556E+00
|
|
79 -0.6342002317E-01
|
|
80 0.1692590707E-01
|
|
81 -0.4682497927E-15
|
|
82 0.1549114273E+00
|
|
83 -0.2988516782E+00
|
|
84 0.7712838446E-15
|
|
85 0.1063761469E+00
|
|
86 -0.8702186045E-01
|
|
87 -0.1935464496E-01
|
|
88 0.2882172304E-01
|
|
89 -0.5127951019E-15
|
|
90 0.2142893819E-15
|
|
91 -0.4167247214E-01
|
|
92 -0.2346987843E-01
|
|
93 -0.6904451157E-03
|
|
94 -0.2529958542E-01
|
|
95 0.6949624339E-16
|
|
96 -0.2079555526E-01
|
|
97 0.1193411186E-01
|
|
98 0.5719873256E-03
|
|
99 -0.3456629126E-02
|
|
100 0.5821753119E-16
|
|
101 -0.3827990853E-02
|
|
102 -0.1160094302E-02
|
|
103 0.3942454766E-02
|
|
104 -0.9815299807E-03
|
|
105 -0.1349605839E-15
|
|
106 0.3083762150E-01
|
|
107 -0.1665176827E-01
|
|
108 -0.4284162767E-02
|
|
109 0.4866655561E-02
|
|
110 -0.6801109233E-15
|
|
111 -0.3344510086E-01
|
|
112 0.3338495111E-01
|
|
113 0.1454356630E-01
|
|
114 0.3779653581E-01
|
|
115 0.1332853461E-15
|
|
116 0.1609770960E+00
|
|
117 0.7495117923E-01
|
|
118 -0.8849200738E+00
|
|
119 -0.9249794965E+00
|
|
120 -0.6020978086E-16
|
|
Sym= 1
|
|
Ene= 1.02818856025667
|
|
Spin= Alpha
|
|
Occup= 2.770018110987440E-003
|
|
1 -0.1620465355E+00
|
|
2 -0.5370338530E+00
|
|
3 0.5218633033E+01
|
|
4 0.1437278751E+00
|
|
5 -0.7403769876E-01
|
|
6 0.8469649191E-15
|
|
7 0.2643411291E+01
|
|
8 -0.1340212463E+01
|
|
9 -0.4405531071E-15
|
|
10 0.5368648030E-01
|
|
11 0.4989850936E-01
|
|
12 -0.1035849200E+00
|
|
13 -0.1967104473E-01
|
|
14 0.1877184430E-15
|
|
15 -0.4864556647E-16
|
|
16 -0.8562642925E-02
|
|
17 -0.5049579317E-01
|
|
18 -0.6278750353E+00
|
|
19 -0.6626607384E-01
|
|
20 -0.7205739864E-01
|
|
21 -0.6948658645E-16
|
|
22 -0.2429311995E-02
|
|
23 0.1309842551E+01
|
|
24 -0.6193840091E-16
|
|
25 -0.6139703210E-02
|
|
26 -0.7095689817E-02
|
|
27 0.1323546163E-01
|
|
28 -0.3384165624E-02
|
|
29 0.5073507136E-15
|
|
30 0.2122187765E-16
|
|
31 -0.2303541148E-01
|
|
32 -0.7653785194E-01
|
|
33 0.5354009443E+00
|
|
34 -0.2292055322E-01
|
|
35 0.1919713020E-01
|
|
36 -0.2675867473E-16
|
|
37 -0.1679382763E+00
|
|
38 0.1056366049E+01
|
|
39 0.1420784514E-15
|
|
40 0.1418152582E-01
|
|
41 0.9551570848E-02
|
|
42 -0.2373331767E-01
|
|
43 0.3156391267E-02
|
|
44 -0.4148981548E-15
|
|
45 -0.1198483983E-15
|
|
46 0.4314840953E-01
|
|
47 0.1718426450E+00
|
|
48 -0.1814973665E+01
|
|
49 0.1098074233E+00
|
|
50 -0.1362996118E-01
|
|
51 0.1065086335E-15
|
|
52 -0.1648667321E+01
|
|
53 -0.4722922297E-01
|
|
54 0.2317555671E-15
|
|
55 0.1187337183E-01
|
|
56 0.4317666385E-02
|
|
57 -0.1619104076E-01
|
|
58 0.3407924465E-01
|
|
59 -0.1551335125E-15
|
|
60 0.4458449111E-15
|
|
61 0.1052773995E+00
|
|
62 0.2962522984E+00
|
|
63 -0.2547786921E+01
|
|
64 0.3830862872E-01
|
|
65 -0.1913989358E+00
|
|
66 0.7002506813E-15
|
|
67 -0.2741346452E+01
|
|
68 -0.2831328983E+01
|
|
69 0.5795062806E-15
|
|
70 -0.3661217418E-01
|
|
71 -0.7270212378E-01
|
|
72 0.1093142831E+00
|
|
73 -0.1788647260E+00
|
|
74 0.4492741483E-15
|
|
75 0.2929496576E-15
|
|
76 -0.2230292609E+00
|
|
77 -0.9778885223E+00
|
|
78 0.1212984707E+01
|
|
79 -0.5569941786E+00
|
|
80 0.1548292681E+00
|
|
81 0.6719505302E-15
|
|
82 0.5667302003E+01
|
|
83 -0.3932850447E+01
|
|
84 -0.1178120873E-14
|
|
85 -0.2970986360E-01
|
|
86 0.1426986716E+00
|
|
87 -0.1129888770E+00
|
|
88 0.1308095583E+00
|
|
89 0.2694908248E-15
|
|
90 -0.8428706577E-16
|
|
91 -0.6102422746E-01
|
|
92 -0.8766583878E-01
|
|
93 0.1374144475E-01
|
|
94 -0.2964733083E-01
|
|
95 -0.1688729615E-16
|
|
96 0.1974693840E-01
|
|
97 0.7355565852E-01
|
|
98 0.4375199481E-02
|
|
99 -0.3781486684E-01
|
|
100 -0.1002838781E-14
|
|
101 0.1362666627E+00
|
|
102 -0.6536744023E-01
|
|
103 0.3543977899E-01
|
|
104 -0.1359011563E-01
|
|
105 -0.5155014837E-15
|
|
106 0.4404143102E+00
|
|
107 0.4423980674E-01
|
|
108 0.1203117681E+00
|
|
109 0.6378868636E-01
|
|
110 -0.5183019498E-15
|
|
111 -0.1845874203E+01
|
|
112 0.2168216417E-01
|
|
113 -0.1418455415E+00
|
|
114 0.3649834762E+00
|
|
115 -0.2829380122E-15
|
|
116 -0.2183558517E+00
|
|
117 0.4669524400E+00
|
|
118 -0.6882157257E-01
|
|
119 0.2509478354E-01
|
|
120 -0.2765909651E-15
|
|
Sym= 1
|
|
Ene= 1.74537379230430
|
|
Spin= Alpha
|
|
Occup= 2.767584596007740E-003
|
|
1 0.4030688456E-01
|
|
2 0.1544724376E+00
|
|
3 -0.4357471208E+00
|
|
4 -0.4637121056E-01
|
|
5 -0.4645225584E-01
|
|
6 0.1912506213E-15
|
|
7 0.3363256278E+00
|
|
8 -0.1529603464E-01
|
|
9 -0.4494528105E-15
|
|
10 -0.6029670455E-01
|
|
11 0.7964392798E-01
|
|
12 -0.1934759897E-01
|
|
13 0.8227536154E-01
|
|
14 0.2376978042E-15
|
|
15 0.4001171908E-15
|
|
16 -0.1565380939E+00
|
|
17 -0.5632694479E+00
|
|
18 0.2511668550E+00
|
|
19 0.3552314438E+00
|
|
20 -0.8497186793E-01
|
|
21 0.4554078571E-16
|
|
22 0.2460167198E+00
|
|
23 0.5255210384E+00
|
|
24 0.2007097015E-15
|
|
25 -0.3412161492E+00
|
|
26 0.2513306982E+00
|
|
27 0.8988541501E-01
|
|
28 -0.3368953153E-01
|
|
29 0.4593138700E-15
|
|
30 0.4084314625E-15
|
|
31 -0.4250096635E-01
|
|
32 -0.1743036216E+00
|
|
33 0.4054675944E+00
|
|
34 0.1026093788E-01
|
|
35 -0.1115364545E+00
|
|
36 -0.5638897754E-15
|
|
37 -0.2257023094E+00
|
|
38 0.2635581545E+00
|
|
39 0.8829330149E-15
|
|
40 0.4658063672E-01
|
|
41 -0.4013783408E-01
|
|
42 -0.6442759034E-02
|
|
43 -0.6463739111E-01
|
|
44 0.1085704216E-15
|
|
45 -0.4065909066E-15
|
|
46 -0.1393999043E-01
|
|
47 -0.4414872085E-01
|
|
48 0.1502216710E+00
|
|
49 0.2053394331E-01
|
|
50 -0.1962982524E-02
|
|
51 0.6874186019E-15
|
|
52 -0.1191689000E+00
|
|
53 0.1657630274E-01
|
|
54 -0.8062204845E-15
|
|
55 -0.5756971013E-02
|
|
56 0.5308711996E-02
|
|
57 0.4478304487E-03
|
|
58 0.8648483300E-02
|
|
59 0.5842196292E-16
|
|
60 -0.6090297842E-17
|
|
61 0.1207967480E-02
|
|
62 0.4617309668E-02
|
|
63 -0.2031418139E-01
|
|
64 -0.4552020823E-03
|
|
65 -0.6819939667E-03
|
|
66 0.3142377018E-15
|
|
67 -0.2375446097E-01
|
|
68 -0.6823421477E-01
|
|
69 0.1337840143E-16
|
|
70 -0.9051477516E-03
|
|
71 -0.4350683304E-03
|
|
72 0.1340704540E-02
|
|
73 -0.7236360686E-02
|
|
74 0.3759886383E-15
|
|
75 0.2969772350E-15
|
|
76 0.1583960358E-01
|
|
77 0.6140309970E-01
|
|
78 -0.1425817017E+00
|
|
79 -0.3409278229E-01
|
|
80 0.2637543456E-01
|
|
81 0.1386377806E-15
|
|
82 0.7106136243E-01
|
|
83 -0.1087000456E+00
|
|
84 0.1676673759E-15
|
|
85 -0.7390527959E-02
|
|
86 0.5232182962E-02
|
|
87 0.2158554700E-02
|
|
88 -0.2745212754E-01
|
|
89 -0.2532277729E-17
|
|
90 -0.1661889645E-15
|
|
91 0.1609110658E+00
|
|
92 0.7497815954E-01
|
|
93 0.3586396692E+00
|
|
94 -0.1228841592E+01
|
|
95 -0.9999075862E-16
|
|
96 -0.4167522833E-01
|
|
97 -0.2341611784E-01
|
|
98 0.2156156626E-01
|
|
99 -0.1324425472E-01
|
|
100 0.1371748927E-15
|
|
101 -0.2079553668E-01
|
|
102 0.1194019112E-01
|
|
103 0.3280667232E-02
|
|
104 -0.1223453898E-02
|
|
105 -0.4234370566E-15
|
|
106 -0.3828732278E-02
|
|
107 -0.1148112980E-02
|
|
108 0.2819681697E-02
|
|
109 0.2934346565E-02
|
|
110 -0.8174744831E-15
|
|
111 0.3083243068E-01
|
|
112 -0.1666494980E-01
|
|
113 -0.6358647949E-02
|
|
114 -0.1279531258E-02
|
|
115 -0.3599934342E-15
|
|
116 -0.3343883074E-01
|
|
117 0.3338111369E-01
|
|
118 -0.2545499620E-01
|
|
119 0.3149829941E-01
|
|
120 -0.3101171333E-15
|
|
Sym= 1
|
|
Ene= 1.23952571783601
|
|
Spin= Alpha
|
|
Occup= 2.301952643514020E-003
|
|
1 0.1290415245E+00
|
|
2 0.4158158233E+00
|
|
3 -0.2197572555E+01
|
|
4 -0.4608557059E-01
|
|
5 -0.1853952851E+00
|
|
6 -0.2301282328E-15
|
|
7 -0.7478902536E+00
|
|
8 0.1031620280E+01
|
|
9 0.1255390330E-14
|
|
10 -0.9528781570E+00
|
|
11 0.1544808724E+00
|
|
12 0.7983971889E+00
|
|
13 0.1110616833E+01
|
|
14 -0.1771766789E-16
|
|
15 -0.2250981157E-15
|
|
16 -0.1238893824E-01
|
|
17 -0.2751091972E-02
|
|
18 0.5398169597E+00
|
|
19 -0.5752862018E-01
|
|
20 0.1894351186E+00
|
|
21 0.5675182939E-15
|
|
22 0.1124405164E+00
|
|
23 -0.3562833402E+00
|
|
24 -0.1960982394E-14
|
|
25 -0.2782139297E+00
|
|
26 0.3350804345E+00
|
|
27 -0.5686593701E-01
|
|
28 0.1354448837E+00
|
|
29 -0.4987712194E-15
|
|
30 0.7169445136E-15
|
|
31 -0.5538186068E-01
|
|
32 -0.2278047768E+00
|
|
33 -0.2016571649E+00
|
|
34 -0.1022850307E-01
|
|
35 -0.1673054010E+00
|
|
36 -0.1190715631E-15
|
|
37 0.1687969657E-01
|
|
38 -0.1084137203E+00
|
|
39 0.8884753732E-15
|
|
40 0.6050779645E-01
|
|
41 -0.6698854421E-01
|
|
42 0.6480503623E-02
|
|
43 0.9731652539E-01
|
|
44 0.4040400865E-15
|
|
45 0.5053269196E-16
|
|
46 -0.1436975586E-01
|
|
47 -0.3889684386E-01
|
|
48 0.4793643480E+00
|
|
49 0.2024495765E-01
|
|
50 0.6463295897E-02
|
|
51 -0.1932473479E-15
|
|
52 0.1478705391E+00
|
|
53 0.2435350370E+00
|
|
54 0.1029095017E-15
|
|
55 0.5676914911E-01
|
|
56 -0.3003652679E-01
|
|
57 -0.2673301884E-01
|
|
58 0.9751542881E-02
|
|
59 -0.4046247614E-16
|
|
60 -0.5532286163E-15
|
|
61 0.6977595946E-02
|
|
62 0.1758412538E-01
|
|
63 -0.6699934532E+00
|
|
64 -0.1251115253E-01
|
|
65 -0.2352285446E-01
|
|
66 0.3813531895E-15
|
|
67 0.4124572006E+00
|
|
68 -0.4894354211E-01
|
|
69 0.2561783207E-15
|
|
70 -0.5216811963E-02
|
|
71 -0.2275743111E-01
|
|
72 0.2797367425E-01
|
|
73 -0.4959795594E-01
|
|
74 0.4475292019E-16
|
|
75 0.4901503265E-15
|
|
76 0.1798191208E+00
|
|
77 0.6947834930E+00
|
|
78 0.1431127983E+01
|
|
79 -0.5397926455E+00
|
|
80 0.3428762813E+00
|
|
81 -0.1294516373E-15
|
|
82 -0.7030483078E+00
|
|
83 -0.5381848621E-01
|
|
84 0.1041747978E-16
|
|
85 0.1813866879E+00
|
|
86 0.2278301537E-03
|
|
87 -0.1816147415E+00
|
|
88 -0.1565645582E+00
|
|
89 0.5908414661E-15
|
|
90 -0.4879618799E-15
|
|
91 0.1701776523E+00
|
|
92 -0.1017202732E+00
|
|
93 0.3258789872E-02
|
|
94 -0.8549075707E-01
|
|
95 -0.4937534431E-15
|
|
96 -0.6448709092E-01
|
|
97 0.3724806206E-01
|
|
98 -0.2410355111E-01
|
|
99 -0.5966208607E-02
|
|
100 -0.2860113121E-15
|
|
101 0.3008963817E-01
|
|
102 0.3572720010E-01
|
|
103 -0.2727749887E-02
|
|
104 0.7441049921E-03
|
|
105 -0.2560236020E-15
|
|
106 -0.4258459291E-01
|
|
107 -0.4408470938E-01
|
|
108 -0.1619438995E-02
|
|
109 0.9097815925E-02
|
|
110 -0.3774938553E-15
|
|
111 -0.5628509828E-01
|
|
112 0.2122256267E+00
|
|
113 0.3474990809E-01
|
|
114 0.2217355793E-01
|
|
115 -0.3016969959E-15
|
|
116 0.4259564490E-01
|
|
117 -0.2092606872E+00
|
|
118 -0.2059146630E+00
|
|
119 -0.3325710945E-01
|
|
120 -0.2503552657E-15
|
|
Sym= 1
|
|
Ene= 1.23369521670029
|
|
Spin= Alpha
|
|
Occup= 2.250973513384430E-003
|
|
1 -0.1798327186E+00
|
|
2 -0.6948467076E+00
|
|
3 -0.1431054658E+01
|
|
4 0.5668576510E+00
|
|
5 0.2960393058E+00
|
|
6 -0.1543841145E-14
|
|
7 0.3049364058E+00
|
|
8 0.6357351644E+00
|
|
9 0.6119286753E-15
|
|
10 -0.1629660104E+00
|
|
11 -0.1864517946E-01
|
|
12 0.1816116988E+00
|
|
13 -0.1688568008E+00
|
|
14 0.7071369561E-16
|
|
15 0.4003364951E-15
|
|
16 -0.1290539790E+00
|
|
17 -0.4158586376E+00
|
|
18 0.2197739528E+01
|
|
19 -0.1374764809E+00
|
|
20 0.1325717665E+00
|
|
21 0.9279065373E-16
|
|
22 0.1267336504E+01
|
|
23 0.1318759180E+00
|
|
24 0.4317065211E-15
|
|
25 0.9552971587E+00
|
|
26 -0.1568927372E+00
|
|
27 -0.7984040088E+00
|
|
28 0.1109020888E+01
|
|
29 0.4306280213E-15
|
|
30 0.8449276494E-16
|
|
31 0.1238742157E-01
|
|
32 0.2740178314E-02
|
|
33 -0.5398608636E+00
|
|
34 0.1928285323E+00
|
|
35 -0.4491676736E-01
|
|
36 0.2204771560E-15
|
|
37 -0.3647975232E+00
|
|
38 0.8066772677E-01
|
|
39 -0.9512032387E-15
|
|
40 -0.8017950747E-01
|
|
41 0.2329055258E-01
|
|
42 0.5688828111E-01
|
|
43 0.3743765699E+00
|
|
44 -0.6604913643E-16
|
|
45 0.3933387912E-15
|
|
46 0.5538925842E-01
|
|
47 0.2278323088E+00
|
|
48 0.2016252111E+00
|
|
49 -0.1397754595E+00
|
|
50 0.9251823074E-01
|
|
51 -0.3120617042E-15
|
|
52 -0.1023079622E+00
|
|
53 0.3960094101E-01
|
|
54 0.5491163738E-15
|
|
55 0.1080888052E+00
|
|
56 -0.1016106884E+00
|
|
57 -0.6477908648E-02
|
|
58 -0.1509468102E-01
|
|
59 -0.5439918153E-15
|
|
60 -0.5708574958E-16
|
|
61 0.1436288747E-01
|
|
62 0.3886552182E-01
|
|
63 -0.4793179693E+00
|
|
64 -0.4536125480E-02
|
|
65 -0.2077463285E-01
|
|
66 0.2866970881E-15
|
|
67 0.1370052896E+00
|
|
68 -0.2498245858E+00
|
|
69 -0.9573178978E-15
|
|
70 0.1565718036E-01
|
|
71 -0.4239159928E-01
|
|
72 0.2673419723E-01
|
|
73 -0.3853424557E-01
|
|
74 -0.2164191270E-15
|
|
75 -0.6163630995E-15
|
|
76 -0.6973478157E-02
|
|
77 -0.1758222699E-01
|
|
78 0.6699455778E+00
|
|
79 -0.1412889999E-01
|
|
80 0.2258920234E-01
|
|
81 0.1121648723E-15
|
|
82 -0.2485986881E+00
|
|
83 -0.3327329813E+00
|
|
84 0.3922653311E-15
|
|
85 -0.1883447144E-01
|
|
86 0.4681706808E-01
|
|
87 -0.2798274697E-01
|
|
88 -0.3358503234E-01
|
|
89 -0.3945202807E-15
|
|
90 -0.3415542914E-15
|
|
91 -0.4257029147E-01
|
|
92 0.2092467341E+00
|
|
93 0.7417006639E-01
|
|
94 0.1949521938E+00
|
|
95 0.7159851785E-15
|
|
96 -0.1702098992E+00
|
|
97 0.1016989997E+00
|
|
98 -0.7567489031E-01
|
|
99 0.3992544385E-01
|
|
100 0.6217636378E-15
|
|
101 0.6448843760E-01
|
|
102 -0.3725231765E-01
|
|
103 0.6872795651E-02
|
|
104 0.2384414993E-01
|
|
105 -0.5336392876E-15
|
|
106 -0.3011476463E-01
|
|
107 -0.3573756886E-01
|
|
108 0.2012773668E-02
|
|
109 0.1984290649E-02
|
|
110 0.1342970437E-15
|
|
111 0.4260314987E-01
|
|
112 0.4407461754E-01
|
|
113 0.8688578617E-02
|
|
114 -0.3144042548E-02
|
|
115 0.7154627381E-16
|
|
116 0.5627326575E-01
|
|
117 -0.2122149106E+00
|
|
118 0.1822351682E-02
|
|
119 -0.4117499331E-01
|
|
120 0.2253307538E-15
|
|
Sym= 1
|
|
Ene= 1.81261091360757
|
|
Spin= Alpha
|
|
Occup= 2.250623697106800E-003
|
|
1 0.4956647424E-01
|
|
2 0.1603305404E+00
|
|
3 -0.4690937935E-01
|
|
4 -0.8607470971E-01
|
|
5 -0.4157083593E-01
|
|
6 0.4107276061E-15
|
|
7 0.5587014896E-01
|
|
8 -0.2565284595E-01
|
|
9 -0.7329044988E-15
|
|
10 0.9918301666E-01
|
|
11 -0.1178995727E+00
|
|
12 0.1871685298E-01
|
|
13 -0.2073727305E-01
|
|
14 -0.3730791116E-15
|
|
15 -0.1456728726E-15
|
|
16 0.4071806701E+00
|
|
17 0.2142440678E+01
|
|
18 -0.1157148309E+01
|
|
19 -0.1721337743E+01
|
|
20 0.9938385610E+00
|
|
21 0.4196632081E-15
|
|
22 0.5132687316E+00
|
|
23 -0.2962879186E+00
|
|
24 -0.3769671395E-15
|
|
25 0.3864931227E+00
|
|
26 -0.2297426029E+00
|
|
27 -0.1567504001E+00
|
|
28 -0.6162587341E+00
|
|
29 0.9750394123E-15
|
|
30 -0.4555153908E-15
|
|
31 0.4955846279E-01
|
|
32 0.1602949127E+00
|
|
33 -0.4679259019E-01
|
|
34 -0.7013746656E-02
|
|
35 0.9531348762E-01
|
|
36 -0.3195921125E-15
|
|
37 0.5014710075E-01
|
|
38 -0.3543791844E-01
|
|
39 -0.4052657775E-15
|
|
40 -0.4806589014E-01
|
|
41 0.2936001033E-01
|
|
42 0.1870639292E-01
|
|
43 -0.1188986267E+00
|
|
44 -0.1600380295E-15
|
|
45 -0.4406351727E-15
|
|
46 -0.1029933849E-01
|
|
47 -0.2926507947E-01
|
|
48 0.1976678500E-01
|
|
49 0.7225147659E-02
|
|
50 0.4215461656E-02
|
|
51 0.1370543548E-15
|
|
52 0.6197127197E-02
|
|
53 0.1860361609E-01
|
|
54 -0.3384300691E-15
|
|
55 -0.4096144417E-01
|
|
56 0.4242184737E-01
|
|
57 -0.1459985895E-02
|
|
58 -0.4971407275E-02
|
|
59 -0.2138231904E-15
|
|
60 0.1042394861E-14
|
|
61 0.6874096136E-03
|
|
62 0.5842629052E-02
|
|
63 -0.1466411352E-01
|
|
64 -0.1337628838E-02
|
|
65 0.7828563935E-03
|
|
66 0.6565416516E-15
|
|
67 -0.8850096859E-02
|
|
68 0.5044498319E-02
|
|
69 -0.3891645131E-15
|
|
70 -0.8956580620E-02
|
|
71 0.1425475859E-01
|
|
72 -0.5298293204E-02
|
|
73 0.2322161251E-01
|
|
74 -0.2037198726E-16
|
|
75 0.6174911449E-16
|
|
76 -0.1029124014E-01
|
|
77 -0.2921797894E-01
|
|
78 0.1979482332E-01
|
|
79 -0.2489394610E-04
|
|
80 -0.8353414913E-02
|
|
81 0.1102902379E-14
|
|
82 -0.1304479925E-01
|
|
83 -0.1475571274E-01
|
|
84 -0.1259688786E-14
|
|
85 0.2531411409E-01
|
|
86 -0.2384074231E-01
|
|
87 -0.1472778907E-02
|
|
88 0.3921141468E-01
|
|
89 -0.1613533167E-15
|
|
90 -0.2981277731E-15
|
|
91 -0.2928299366E+01
|
|
92 0.1368788473E+01
|
|
93 -0.8571459857E+00
|
|
94 0.4948565560E+00
|
|
95 0.3004712203E-15
|
|
96 0.9882536196E-01
|
|
97 -0.4363063435E-01
|
|
98 0.3321892103E-01
|
|
99 0.1354252901E-02
|
|
100 -0.6864234078E-15
|
|
101 -0.4150753136E-01
|
|
102 0.2815528797E-01
|
|
103 -0.3651017124E-02
|
|
104 -0.1256876762E-01
|
|
105 -0.9520102844E-16
|
|
106 0.2462602855E-01
|
|
107 -0.7527336799E-02
|
|
108 -0.4814017173E-02
|
|
109 0.2784678225E-02
|
|
110 0.6454553316E-15
|
|
111 -0.4152559888E-01
|
|
112 0.2819115620E-01
|
|
113 0.9065246643E-02
|
|
114 0.9461746127E-02
|
|
115 -0.1762883953E-15
|
|
116 0.9883151345E-01
|
|
117 -0.4365684642E-01
|
|
118 0.1542918672E-01
|
|
119 -0.2946480936E-01
|
|
120 -0.8198702797E-16
|
|
Sym= 1
|
|
Ene= 1.23401403272715
|
|
Spin= Alpha
|
|
Occup= 2.128287750659300E-003
|
|
1 -0.5538118068E-01
|
|
2 -0.2277950576E+00
|
|
3 -0.2016735871E+00
|
|
4 -0.1397786424E+00
|
|
5 0.9252336288E-01
|
|
6 0.7373281096E-15
|
|
7 -0.1023465008E+00
|
|
8 0.3960233749E-01
|
|
9 -0.1341271597E-14
|
|
10 -0.1080994972E+00
|
|
11 0.1016309639E+00
|
|
12 0.6468325167E-02
|
|
13 0.1509081277E-01
|
|
14 0.3119780129E-15
|
|
15 0.6694247042E-15
|
|
16 -0.1436156719E-01
|
|
17 -0.3886590746E-01
|
|
18 0.4793161831E+00
|
|
19 -0.4538876652E-02
|
|
20 -0.2077741964E-01
|
|
21 -0.7659409109E-15
|
|
22 0.1370236109E+00
|
|
23 -0.2498670524E+00
|
|
24 0.1476160451E-14
|
|
25 -0.1565914525E-01
|
|
26 0.4238705376E-01
|
|
27 -0.2672768681E-01
|
|
28 0.3853936924E-01
|
|
29 0.6828482886E-15
|
|
30 -0.6553199984E-16
|
|
31 0.6972007795E-02
|
|
32 0.1757302423E-01
|
|
33 -0.6699742711E+00
|
|
34 -0.1411521829E-01
|
|
35 0.2259971330E-01
|
|
36 -0.1641434006E-16
|
|
37 -0.2486222521E+00
|
|
38 -0.3327767554E+00
|
|
39 0.3122240405E-15
|
|
40 0.1884634742E-01
|
|
41 -0.4682428872E-01
|
|
42 0.2797809162E-01
|
|
43 0.3358048424E-01
|
|
44 -0.8697320328E-15
|
|
45 -0.3036878855E-15
|
|
46 0.1798309186E+00
|
|
47 0.6948384928E+00
|
|
48 0.1431068595E+01
|
|
49 0.5668676573E+00
|
|
50 0.2960369830E+00
|
|
51 0.2117588545E-15
|
|
52 0.3049414497E+00
|
|
53 0.6358047817E+00
|
|
54 -0.6203523460E-15
|
|
55 0.1629719883E+00
|
|
56 0.1863348932E-01
|
|
57 -0.1816059866E+00
|
|
58 0.1688646074E+00
|
|
59 -0.2361202170E-16
|
|
60 -0.3087326136E-15
|
|
61 0.1290446693E+00
|
|
62 0.4158115406E+00
|
|
63 -0.2197701447E+01
|
|
64 -0.1375161969E+00
|
|
65 0.1326095911E+00
|
|
66 0.6704109805E-15
|
|
67 0.1267440181E+01
|
|
68 0.1318189577E+00
|
|
69 0.4302651298E-15
|
|
70 -0.9552861066E+00
|
|
71 0.1569003549E+00
|
|
72 0.7983853391E+00
|
|
73 -0.1109037513E+01
|
|
74 0.2229359356E-15
|
|
75 -0.5938230817E-16
|
|
76 -0.1237939734E-01
|
|
77 -0.2704075373E-02
|
|
78 0.5398705556E+00
|
|
79 0.1928495535E+00
|
|
80 -0.4490473552E-01
|
|
81 -0.3585183968E-15
|
|
82 -0.3648345519E+00
|
|
83 0.8068273260E-01
|
|
84 0.3982111354E-15
|
|
85 0.8017839462E-01
|
|
86 -0.2329220786E-01
|
|
87 -0.5688551298E-01
|
|
88 -0.3743756324E+00
|
|
89 -0.4183808836E-15
|
|
90 -0.1475264283E-15
|
|
91 0.3014167776E-01
|
|
92 0.3574341831E-01
|
|
93 0.2016924999E-02
|
|
94 0.1989824298E-02
|
|
95 0.3973274131E-15
|
|
96 -0.4260976445E-01
|
|
97 -0.4407733094E-01
|
|
98 0.8688966293E-02
|
|
99 -0.3147211693E-02
|
|
100 -0.4611056657E-15
|
|
101 -0.5624749969E-01
|
|
102 0.2122432287E+00
|
|
103 0.1823623202E-02
|
|
104 -0.4116390445E-01
|
|
105 -0.3333825226E-15
|
|
106 0.4255757111E-01
|
|
107 -0.2092832707E+00
|
|
108 0.7416161433E-01
|
|
109 0.1949565384E+00
|
|
110 -0.5948570890E-15
|
|
111 0.1702137177E+00
|
|
112 -0.1017096357E+00
|
|
113 -0.7566701816E-01
|
|
114 0.3993093961E-01
|
|
115 0.3323266870E-15
|
|
116 -0.6450476936E-01
|
|
117 0.3726872154E-01
|
|
118 0.6890884207E-02
|
|
119 0.2386080214E-01
|
|
120 -0.4342384471E-15
|
|
Sym= 1
|
|
Ene= 1.88501508667004
|
|
Spin= Alpha
|
|
Occup= 2.127624500856190E-003
|
|
1 -0.1133445951E+00
|
|
2 -0.3732172139E+00
|
|
3 0.3275808312E+01
|
|
4 0.5378108892E-05
|
|
5 -0.1507115355E-02
|
|
6 -0.1382938162E-15
|
|
7 -0.1446874022E-04
|
|
8 -0.1551121753E+01
|
|
9 -0.5117041175E-15
|
|
10 -0.2938107515E-02
|
|
11 0.8756572875E-01
|
|
12 -0.8462797017E-01
|
|
13 -0.9930567555E-05
|
|
14 0.2005226920E-15
|
|
15 -0.5048683401E-15
|
|
16 0.4680579199E-01
|
|
17 0.1425519859E+00
|
|
18 -0.3825638560E+01
|
|
19 -0.3550012179E-01
|
|
20 0.9830856700E-01
|
|
21 -0.1627307520E-16
|
|
22 -0.1500992371E+01
|
|
23 0.9398129104E+00
|
|
24 0.7949544876E-17
|
|
25 -0.5318992772E-01
|
|
26 0.1360292482E-01
|
|
27 0.3958709306E-01
|
|
28 0.8910969958E-01
|
|
29 0.5575418454E-15
|
|
30 0.3577098219E-15
|
|
31 -0.2116224263E+00
|
|
32 -0.5999184372E+00
|
|
33 0.7409197098E+01
|
|
34 0.3086229188E+00
|
|
35 -0.1354569198E+00
|
|
36 0.1053346699E-14
|
|
37 0.3287938460E+01
|
|
38 0.1373588344E+01
|
|
39 -0.1077470242E-14
|
|
40 0.3887063375E+00
|
|
41 -0.1246289423E+00
|
|
42 -0.2640773250E+00
|
|
43 0.3493714982E+00
|
|
44 -0.7460171924E-16
|
|
45 0.3337608838E-15
|
|
46 0.8738143375E+00
|
|
47 0.3313882578E+01
|
|
48 -0.1211254189E+02
|
|
49 0.1904740831E-04
|
|
50 0.7873231147E+00
|
|
51 0.5170338416E-18
|
|
52 0.6879494066E-04
|
|
53 -0.6084035500E+01
|
|
54 0.2777588644E-15
|
|
55 0.4664239372E+00
|
|
56 -0.1316431703E+01
|
|
57 0.8500078183E+00
|
|
58 -0.4873312067E-05
|
|
59 -0.2083622684E-16
|
|
60 0.2587838215E-15
|
|
61 -0.2116195412E+00
|
|
62 -0.5999272348E+00
|
|
63 0.7409131334E+01
|
|
64 -0.3086260031E+00
|
|
65 -0.1354665135E+00
|
|
66 -0.6690194915E-15
|
|
67 -0.3287836263E+01
|
|
68 0.1373722451E+01
|
|
69 0.6989554914E-15
|
|
70 0.3887215422E+00
|
|
71 -0.1246434229E+00
|
|
72 -0.2640774809E+00
|
|
73 -0.3493573665E+00
|
|
74 0.1422827806E-15
|
|
75 -0.9413341521E-17
|
|
76 0.4680904124E-01
|
|
77 0.1425540290E+00
|
|
78 -0.3825695755E+01
|
|
79 0.3552001258E-01
|
|
80 0.9829374137E-01
|
|
81 0.4724920358E-15
|
|
82 0.1500898476E+01
|
|
83 0.9398622683E+00
|
|
84 -0.8933854284E-16
|
|
85 -0.5319944492E-01
|
|
86 0.1361614610E-01
|
|
87 0.3958288216E-01
|
|
88 -0.8909098312E-01
|
|
89 0.3956860639E-15
|
|
90 -0.4810151639E-15
|
|
91 0.7688756362E-01
|
|
92 -0.3690157995E+00
|
|
93 0.6592391028E-01
|
|
94 -0.4467993351E-01
|
|
95 0.3875432956E-16
|
|
96 -0.4594613827E+00
|
|
97 0.1018329349E+01
|
|
98 -0.2268737567E+00
|
|
99 -0.1112479090E+00
|
|
100 0.1633330451E-15
|
|
101 0.1058883259E+01
|
|
102 -0.1927883892E+01
|
|
103 -0.7134044481E-05
|
|
104 0.5463167580E+00
|
|
105 -0.4111318167E-15
|
|
106 -0.4594473028E+00
|
|
107 0.1018316122E+01
|
|
108 0.2268600357E+00
|
|
109 -0.1112692501E+00
|
|
110 0.7713692622E-16
|
|
111 0.7689868680E-01
|
|
112 -0.3690043015E+00
|
|
113 -0.6591481899E-01
|
|
114 -0.4468173032E-01
|
|
115 -0.3056036048E-15
|
|
116 -0.5451874801E-01
|
|
117 0.3459118667E+00
|
|
118 0.1928192361E-05
|
|
119 0.6577510739E-01
|
|
120 0.4941330942E-15
|
|
Sym= 1
|
|
Ene= 1.02524663370293
|
|
Spin= Alpha
|
|
Occup= 1.978697432698430E-003
|
|
1 0.2302975058E-01
|
|
2 0.7650887916E-01
|
|
3 -0.5353501323E+00
|
|
4 -0.2806834436E-01
|
|
5 -0.1026887190E-01
|
|
6 0.3685111966E-15
|
|
7 -0.9989452235E+00
|
|
8 0.3827809675E+00
|
|
9 -0.3973053873E-16
|
|
10 -0.8336791069E-02
|
|
11 -0.1539952760E-01
|
|
12 0.2373664493E-01
|
|
13 -0.7346716831E-03
|
|
14 0.1458158054E-15
|
|
15 -0.6484400114E-15
|
|
16 -0.4313202482E-01
|
|
17 -0.1717801315E+00
|
|
18 0.1814832939E+01
|
|
19 0.6671728415E-01
|
|
20 0.8828530047E-01
|
|
21 0.1235346109E-15
|
|
22 -0.7834953027E+00
|
|
23 -0.1451459052E+01
|
|
24 -0.8120862920E-15
|
|
25 0.1936037209E-01
|
|
26 -0.3555724268E-01
|
|
27 0.1619675806E-01
|
|
28 0.1326242269E-01
|
|
29 -0.3502206244E-15
|
|
30 0.4588274032E-15
|
|
31 -0.1052774086E+00
|
|
32 -0.2962507000E+00
|
|
33 0.2547814613E+01
|
|
34 0.1849016666E+00
|
|
35 -0.6250478094E-01
|
|
36 0.3134124145E-15
|
|
37 0.1081343201E+01
|
|
38 -0.3789817209E+01
|
|
39 0.1798588952E-15
|
|
40 -0.7047658900E-01
|
|
41 0.1797893223E+00
|
|
42 -0.1093127170E+00
|
|
43 -0.1074786891E+00
|
|
44 0.1385084537E-14
|
|
45 0.2093610771E-15
|
|
46 0.2230224990E+00
|
|
47 0.9778761195E+00
|
|
48 -0.1212837909E+01
|
|
49 -0.4125868423E+00
|
|
50 -0.4049715772E+00
|
|
51 0.7063840137E-15
|
|
52 0.6239700156E+01
|
|
53 0.2941659650E+01
|
|
54 -0.2751435090E-16
|
|
55 -0.1488542809E-02
|
|
56 -0.1114937618E+00
|
|
57 0.1129827042E+00
|
|
58 0.1516023082E+00
|
|
59 0.3381745937E-15
|
|
60 -0.2904567694E-15
|
|
61 0.1620480331E+00
|
|
62 0.5370317996E+00
|
|
63 -0.5218651271E+01
|
|
64 0.1359836132E+00
|
|
65 0.8745143661E-01
|
|
66 0.3967058300E-15
|
|
67 0.2482479051E+01
|
|
68 0.1619278513E+01
|
|
69 -0.1315258870E-14
|
|
70 -0.6559149230E-01
|
|
71 -0.3799273060E-01
|
|
72 0.1035841250E+00
|
|
73 -0.1173074866E-01
|
|
74 0.6693323199E-17
|
|
75 0.6058092828E-15
|
|
76 0.8574090081E-02
|
|
77 0.5055609542E-01
|
|
78 0.6278271424E+00
|
|
79 0.2930246202E-01
|
|
80 -0.9341871720E-01
|
|
81 -0.1654891081E-16
|
|
82 -0.1135646322E+01
|
|
83 0.6529454362E+00
|
|
84 0.3963086982E-15
|
|
85 0.4325131064E-02
|
|
86 0.8908655141E-02
|
|
87 -0.1323399089E-01
|
|
88 -0.2155279934E-02
|
|
89 0.2559664543E-15
|
|
90 -0.5465194178E-15
|
|
91 -0.1362516354E+00
|
|
92 0.6536164561E-01
|
|
93 0.2949345733E-01
|
|
94 0.2390243773E-01
|
|
95 -0.8234960181E-15
|
|
96 -0.4404166290E+00
|
|
97 -0.4426694875E-01
|
|
98 0.4901304471E-02
|
|
99 0.1361018092E+00
|
|
100 0.5025013251E-15
|
|
101 0.1845854220E+01
|
|
102 -0.2165752736E-01
|
|
103 -0.3869969426E+00
|
|
104 0.5964005031E-01
|
|
105 0.1861590202E-15
|
|
106 0.2183565838E+00
|
|
107 -0.4669743772E+00
|
|
108 -0.5615437673E-01
|
|
109 -0.4706984018E-01
|
|
110 -0.3203010721E-15
|
|
111 0.6096691719E-01
|
|
112 0.8769029603E-01
|
|
113 0.3256427817E-01
|
|
114 -0.2927994634E-02
|
|
115 -0.4012363556E-16
|
|
116 -0.1974513031E-01
|
|
117 -0.7358766904E-01
|
|
118 0.3494644245E-01
|
|
119 -0.1512519186E-01
|
|
120 0.2373306014E-15
|
|
Sym= 1
|
|
Ene= 1.02559872716121
|
|
Spin= Alpha
|
|
Occup= 1.771452283838850E-003
|
|
1 0.2230357350E+00
|
|
2 0.9779204408E+00
|
|
3 -0.1212951254E+01
|
|
4 0.4126119489E+00
|
|
5 0.4049694709E+00
|
|
6 0.8978705414E-15
|
|
7 -0.6239581206E+01
|
|
8 -0.2941655184E+01
|
|
9 -0.1774522991E-15
|
|
10 -0.1499096569E-02
|
|
11 -0.1114963509E+00
|
|
12 0.1129958471E+00
|
|
13 0.1515753337E+00
|
|
14 -0.1018854292E-15
|
|
15 0.9457251299E-15
|
|
16 0.1620444537E+00
|
|
17 0.5370331380E+00
|
|
18 -0.5218532741E+01
|
|
19 -0.1359843497E+00
|
|
20 -0.8742992779E-01
|
|
21 0.9883949356E-16
|
|
22 -0.2482394906E+01
|
|
23 -0.1619208075E+01
|
|
24 0.6310604196E-17
|
|
25 -0.6558179143E-01
|
|
26 -0.3798947277E-01
|
|
27 0.1035711663E+00
|
|
28 -0.1173807542E-01
|
|
29 0.6379129491E-16
|
|
30 -0.2296577163E-15
|
|
31 0.8565011765E-02
|
|
32 0.5050655879E-01
|
|
33 0.6278868252E+00
|
|
34 -0.2929705645E-01
|
|
35 0.9339983786E-01
|
|
36 -0.3857082919E-15
|
|
37 0.1135642790E+01
|
|
38 -0.6528691567E+00
|
|
39 0.1117944695E-14
|
|
40 0.4318318139E-02
|
|
41 0.8914238306E-02
|
|
42 -0.1323276109E-01
|
|
43 -0.2172261241E-02
|
|
44 -0.7317282854E-15
|
|
45 -0.6839233230E-15
|
|
46 0.2303221616E-01
|
|
47 0.7652203702E-01
|
|
48 -0.5354665124E+00
|
|
49 0.2807772118E-01
|
|
50 0.1027318398E-01
|
|
51 0.1078321009E-14
|
|
52 0.9988732466E+00
|
|
53 -0.3828476859E+00
|
|
54 -0.1542424968E-14
|
|
55 -0.8341656759E-02
|
|
56 -0.1539978951E-01
|
|
57 0.2374177255E-01
|
|
58 -0.7454684230E-03
|
|
59 -0.4980672434E-15
|
|
60 -0.3937566772E-15
|
|
61 -0.4314569239E-01
|
|
62 -0.1718413594E+00
|
|
63 0.1815027146E+01
|
|
64 -0.6669459007E-01
|
|
65 -0.8829352598E-01
|
|
66 0.7540153934E-15
|
|
67 0.7833554372E+00
|
|
68 0.1451489835E+01
|
|
69 -0.2467094500E-15
|
|
70 0.1936734375E-01
|
|
71 -0.3555379513E-01
|
|
72 0.1618633887E-01
|
|
73 0.1326335082E-01
|
|
74 -0.2676541148E-15
|
|
75 -0.3071443583E-15
|
|
76 -0.1052609145E+00
|
|
77 -0.2961859140E+00
|
|
78 0.2547589600E+01
|
|
79 -0.1849025689E+00
|
|
80 0.6250492209E-01
|
|
81 -0.4903366044E-15
|
|
82 -0.1081258714E+01
|
|
83 0.3789797877E+01
|
|
84 0.6244518740E-16
|
|
85 -0.7048693493E-01
|
|
86 0.1797854648E+00
|
|
87 -0.1092985135E+00
|
|
88 -0.1074790145E+00
|
|
89 -0.2877730080E-15
|
|
90 0.1132502060E-15
|
|
91 0.2183040354E+00
|
|
92 -0.4669378067E+00
|
|
93 0.5613175468E-01
|
|
94 0.4706492688E-01
|
|
95 0.6039075722E-15
|
|
96 0.6101343604E-01
|
|
97 0.8767913851E-01
|
|
98 -0.3255663553E-01
|
|
99 0.2921832677E-02
|
|
100 -0.7507687021E-15
|
|
101 -0.1974475729E-01
|
|
102 -0.7360290159E-01
|
|
103 -0.3494815546E-01
|
|
104 0.1513042231E-01
|
|
105 -0.6845772857E-15
|
|
106 -0.1362539718E+00
|
|
107 0.6541697635E-01
|
|
108 -0.2949303373E-01
|
|
109 -0.2390543167E-01
|
|
110 -0.7604032158E-15
|
|
111 -0.4403891450E+00
|
|
112 -0.4429458972E-01
|
|
113 -0.4904399284E-02
|
|
114 -0.1360905671E+00
|
|
115 0.1127250261E-15
|
|
116 0.1845872473E+01
|
|
117 -0.2164672032E-01
|
|
118 0.3870076858E+00
|
|
119 -0.5964850564E-01
|
|
120 -0.5252026893E-15
|
|
Sym= 1
|
|
Ene= 0.488579121433426
|
|
Spin= Alpha
|
|
Occup= 1.707541051372800E-003
|
|
1 0.7564087398E-02
|
|
2 0.2313481707E-01
|
|
3 0.7833592809E+00
|
|
4 -0.5150340512E-02
|
|
5 -0.7560807184E-02
|
|
6 0.7369352450E-15
|
|
7 0.1048822939E-01
|
|
8 -0.3289707537E+00
|
|
9 -0.4826355225E-15
|
|
10 -0.7251063027E-02
|
|
11 -0.9924920990E-02
|
|
12 0.1717614869E-01
|
|
13 0.1790185401E-01
|
|
14 0.4809054420E-16
|
|
15 0.2460453703E-15
|
|
16 0.2947334698E-01
|
|
17 0.1000516153E+00
|
|
18 -0.6635624291E+00
|
|
19 0.7479667351E-02
|
|
20 -0.4299458348E-02
|
|
21 -0.5195019299E-15
|
|
22 -0.2861179246E+00
|
|
23 0.1651649398E+00
|
|
24 0.9548281149E-15
|
|
25 -0.1071898322E-01
|
|
26 -0.1097700197E-01
|
|
27 0.2169607268E-01
|
|
28 -0.2436911183E-03
|
|
29 -0.2256120170E-15
|
|
30 -0.4163795240E-15
|
|
31 0.7569153474E-02
|
|
32 0.2315943620E-01
|
|
33 0.7832805759E+00
|
|
34 0.3970547688E-02
|
|
35 0.8249457081E-02
|
|
36 0.2492432657E-15
|
|
37 0.2901351065E+00
|
|
38 0.1553818326E+00
|
|
39 -0.1705940663E-15
|
|
40 -0.2268968222E-01
|
|
41 0.5515922500E-02
|
|
42 0.1717354168E-01
|
|
43 0.7616986606E-02
|
|
44 -0.4571644636E-15
|
|
45 -0.1218325467E-15
|
|
46 0.6801605836E-01
|
|
47 0.2564998048E+00
|
|
48 -0.1816533892E+01
|
|
49 -0.1152627203E-01
|
|
50 0.9682547161E-02
|
|
51 -0.5298772899E-15
|
|
52 -0.1049547396E+00
|
|
53 -0.1373279825E+01
|
|
54 0.3017875998E-15
|
|
55 0.2917647634E-01
|
|
56 -0.5140509793E-01
|
|
57 0.2222872025E-01
|
|
58 -0.7063029305E-01
|
|
59 -0.1674829260E-15
|
|
60 0.3647430865E-15
|
|
61 0.1517332229E+00
|
|
62 0.5617236815E+00
|
|
63 -0.8522644597E+00
|
|
64 -0.2929466493E-01
|
|
65 0.1690829122E-01
|
|
66 -0.3311218158E-15
|
|
67 -0.3258992433E+01
|
|
68 0.1881673824E+01
|
|
69 0.7134181895E-15
|
|
70 -0.1352527736E+00
|
|
71 0.6061116168E-01
|
|
72 0.7464153251E-01
|
|
73 0.1958464848E+00
|
|
74 0.2507416841E-15
|
|
75 -0.1938029030E-15
|
|
76 0.6802260962E-01
|
|
77 0.2565020935E+00
|
|
78 -0.1816692172E+01
|
|
79 -0.1413584410E-01
|
|
80 0.5155565192E-02
|
|
81 -0.3650344419E-15
|
|
82 0.1136875276E+01
|
|
83 0.7776461432E+00
|
|
84 0.2198958256E-15
|
|
85 0.2172877254E-01
|
|
86 -0.4395929479E-01
|
|
87 0.2223042954E-01
|
|
88 -0.7559774878E-01
|
|
89 -0.4784418413E-16
|
|
90 0.4893284643E-15
|
|
91 -0.4931967057E-02
|
|
92 -0.7771923785E-01
|
|
93 0.7612906988E-02
|
|
94 -0.4392222119E-02
|
|
95 0.5424056828E-15
|
|
96 0.4293318834E-02
|
|
97 0.5569630753E-01
|
|
98 -0.6819026036E-02
|
|
99 0.1403664228E-02
|
|
100 -0.1927428422E-15
|
|
101 -0.6149608726E-01
|
|
102 -0.5274743300E+00
|
|
103 -0.3349404371E-04
|
|
104 0.2408453801E-01
|
|
105 0.1723765211E-15
|
|
106 0.3609334012E+00
|
|
107 0.3686195340E+01
|
|
108 -0.4170276745E+00
|
|
109 0.2407558341E+00
|
|
110 -0.1623246381E-15
|
|
111 -0.6150670535E-01
|
|
112 -0.5275115570E+00
|
|
113 -0.2086901723E-01
|
|
114 -0.1201575413E-01
|
|
115 -0.2826905228E-15
|
|
116 0.4271255001E-02
|
|
117 0.5570433560E-01
|
|
118 -0.4623986556E-02
|
|
119 0.5206219398E-02
|
|
120 0.3967308493E-16
|
|
Sym= 1
|
|
Ene= 1.76446217817876
|
|
Spin= Alpha
|
|
Occup= 1.389097759081480E-003
|
|
1 -0.1212477103E-02
|
|
2 -0.4642648547E-02
|
|
3 0.2030733768E-01
|
|
4 0.8232913088E-03
|
|
5 0.9033633926E-04
|
|
6 -0.3725343413E-15
|
|
7 0.7099272255E-01
|
|
8 -0.1354613077E-01
|
|
9 -0.1119580943E-15
|
|
10 0.5956596511E-02
|
|
11 -0.4623923330E-02
|
|
12 -0.1332913579E-02
|
|
13 0.3838618163E-02
|
|
14 0.7431584470E-16
|
|
15 0.2513049801E-15
|
|
16 0.1394634215E-01
|
|
17 0.4416825878E-01
|
|
18 -0.1502377698E+00
|
|
19 -0.8527389095E-02
|
|
20 -0.1877788060E-01
|
|
21 0.1846605634E-15
|
|
22 0.4522753785E-01
|
|
23 0.1115231185E+00
|
|
24 0.2924247887E-15
|
|
25 -0.9032953632E-02
|
|
26 0.9488486709E-02
|
|
27 -0.4551575849E-03
|
|
28 0.1226629452E-02
|
|
29 0.1099658234E-15
|
|
30 -0.8862967955E-16
|
|
31 0.4250538554E-01
|
|
32 0.1743184801E+00
|
|
33 -0.4054655439E+00
|
|
34 0.9148793394E-01
|
|
35 -0.6465460179E-01
|
|
36 0.1224128541E-15
|
|
37 -0.1153210222E+00
|
|
38 0.3273033154E+00
|
|
39 -0.3656236268E-15
|
|
40 0.6695423857E-01
|
|
41 -0.7340432570E-01
|
|
42 0.6449805537E-02
|
|
43 -0.1103175773E-01
|
|
44 -0.1026784468E-15
|
|
45 0.5129590040E-16
|
|
46 0.1565297251E+00
|
|
47 0.5632301623E+00
|
|
48 -0.2513682580E+00
|
|
49 -0.1040506308E+00
|
|
50 -0.3500346376E+00
|
|
51 -0.3339346050E-15
|
|
52 -0.5781803010E+00
|
|
53 0.4957970304E-01
|
|
54 0.2981567346E-15
|
|
55 -0.7790875088E-01
|
|
56 0.1677696815E+00
|
|
57 -0.8986111842E-01
|
|
58 0.3131463228E+00
|
|
59 -0.7578725866E-16
|
|
60 0.1490942355E-15
|
|
61 -0.4031800272E-01
|
|
62 -0.1545164911E+00
|
|
63 0.4359008713E+00
|
|
64 0.6342572023E-01
|
|
65 0.1693025699E-01
|
|
66 -0.3237087517E-15
|
|
67 -0.1550003752E+00
|
|
68 -0.2989479211E+00
|
|
69 -0.1563398042E-15
|
|
70 -0.1063614401E+00
|
|
71 0.8701552045E-01
|
|
72 0.1934638076E-01
|
|
73 0.2881073791E-01
|
|
74 -0.1005493166E-15
|
|
75 -0.3145431785E-15
|
|
76 -0.1584438428E-01
|
|
77 -0.6141362027E-01
|
|
78 0.1425908030E+00
|
|
79 -0.5822093099E-02
|
|
80 0.4270597415E-01
|
|
81 -0.1680014005E-15
|
|
82 0.5864136520E-01
|
|
83 -0.1159140644E+00
|
|
84 0.6896446707E-15
|
|
85 0.1850955017E-01
|
|
86 -0.1634289553E-01
|
|
87 -0.2166438202E-02
|
|
88 0.2001088250E-01
|
|
89 -0.8278790930E-16
|
|
90 0.2812851179E-16
|
|
91 0.2080722983E-01
|
|
92 -0.1194941595E-01
|
|
93 -0.5848444278E-03
|
|
94 -0.3459315884E-02
|
|
95 0.1708606646E-15
|
|
96 0.4167552793E-01
|
|
97 0.2349243537E-01
|
|
98 0.6903139217E-03
|
|
99 -0.2529399302E-01
|
|
100 0.7623897708E-15
|
|
101 -0.1608024154E+00
|
|
102 -0.7503955830E-01
|
|
103 0.8850049975E+00
|
|
104 -0.9248579771E+00
|
|
105 0.2552872094E-15
|
|
106 0.3341883186E-01
|
|
107 -0.3335666349E-01
|
|
108 -0.1454006294E-01
|
|
109 0.3779240069E-01
|
|
110 0.2093565650E-16
|
|
111 -0.3081565056E-01
|
|
112 0.1666389996E-01
|
|
113 0.4273759643E-02
|
|
114 0.4862656556E-02
|
|
115 0.6207345428E-16
|
|
116 0.3803750264E-02
|
|
117 0.1160955507E-02
|
|
118 -0.3942562730E-02
|
|
119 -0.9761464638E-03
|
|
120 0.4935512936E-16
|
|
Sym= 1
|
|
Ene= 1.57104132234980
|
|
Spin= Alpha
|
|
Occup= 1.388912214254630E-003
|
|
1 0.4680854462E-01
|
|
2 0.1425583280E+00
|
|
3 -0.3825548966E+01
|
|
4 0.6737740891E-01
|
|
5 0.7988769685E-01
|
|
6 -0.2817577871E-15
|
|
7 0.6338164919E-01
|
|
8 0.1769756439E+01
|
|
9 -0.7995159445E-15
|
|
10 0.6373972284E-01
|
|
11 -0.1033274390E+00
|
|
12 0.3958782436E-01
|
|
13 -0.1115288389E-01
|
|
14 0.3615324531E-15
|
|
15 -0.1265052027E-15
|
|
16 -0.2116061729E+00
|
|
17 -0.5998670502E+00
|
|
18 0.7408991968E+01
|
|
19 0.3701033347E-01
|
|
20 -0.3350263840E+00
|
|
21 0.8123645094E-16
|
|
22 0.2833488062E+01
|
|
23 -0.2160597907E+01
|
|
24 0.4021516913E-15
|
|
25 0.2657102900E+00
|
|
26 -0.1645952262E-02
|
|
27 -0.2640641225E+00
|
|
28 -0.4313668018E+00
|
|
29 0.8806099668E-15
|
|
30 0.2329737302E-15
|
|
31 0.8738216069E+00
|
|
32 0.3313911077E+01
|
|
33 -0.1211252361E+02
|
|
34 0.6818717594E+00
|
|
35 0.3936293552E+00
|
|
36 0.5689227412E-15
|
|
37 -0.5268861583E+01
|
|
38 -0.3041986944E+01
|
|
39 -0.9654397577E-15
|
|
40 -0.8706858654E+00
|
|
41 0.2070679827E-01
|
|
42 0.8499796163E+00
|
|
43 -0.8914438537E+00
|
|
44 -0.2793951107E-15
|
|
45 0.3997576509E-15
|
|
46 -0.2116274957E+00
|
|
47 -0.5999612094E+00
|
|
48 0.7409062943E+01
|
|
49 -0.2715941949E+00
|
|
50 0.1995536538E+00
|
|
51 -0.2350305395E-16
|
|
52 -0.4543404935E+00
|
|
53 0.3534159069E+01
|
|
54 0.3364237653E-15
|
|
55 -0.2583221653E+00
|
|
56 0.5223902541E+00
|
|
57 -0.2640683824E+00
|
|
58 -0.8197776001E-01
|
|
59 -0.7944727552E-16
|
|
60 0.3296977573E-15
|
|
61 0.4679901874E-01
|
|
62 0.1425318899E+00
|
|
63 -0.3825499042E+01
|
|
64 0.1028911417E+00
|
|
65 0.1840790873E-01
|
|
66 -0.1389692417E-15
|
|
67 0.1564348955E+01
|
|
68 -0.8299104001E+00
|
|
69 0.2379958227E-16
|
|
70 -0.6991956538E-01
|
|
71 0.3033668096E-01
|
|
72 0.3958259868E-01
|
|
73 0.7794522439E-01
|
|
74 -0.7916518268E-16
|
|
75 -0.1345387323E-15
|
|
76 -0.1133373967E+00
|
|
77 -0.3731803404E+00
|
|
78 0.3275702019E+01
|
|
79 -0.1305530184E-02
|
|
80 -0.7491963491E-03
|
|
81 0.7835232863E-15
|
|
82 -0.1343269684E+01
|
|
83 -0.7754839959E+00
|
|
84 -0.3292204980E-15
|
|
85 0.6494811765E-01
|
|
86 0.1968425948E-01
|
|
87 -0.8463129480E-01
|
|
88 0.4526996313E-01
|
|
89 -0.2929096143E-15
|
|
90 -0.4991712749E-15
|
|
91 -0.4594319057E+00
|
|
92 0.1018308403E+01
|
|
93 -0.2097835865E+00
|
|
94 0.1408361293E+00
|
|
95 0.1059492810E-15
|
|
96 0.1058900084E+01
|
|
97 -0.1927857532E+01
|
|
98 0.4731309398E+00
|
|
99 0.2731472385E+00
|
|
100 0.2873170126E-15
|
|
101 -0.4594417516E+00
|
|
102 0.1018305696E+01
|
|
103 0.1708567080E-01
|
|
104 -0.2520857361E+00
|
|
105 -0.5439458182E-15
|
|
106 0.7687521434E-01
|
|
107 -0.3689930183E+00
|
|
108 -0.7164818688E-01
|
|
109 0.3475006519E-01
|
|
110 -0.2767370738E-16
|
|
111 -0.5454645876E-01
|
|
112 0.3459126105E+00
|
|
113 0.5696631293E-01
|
|
114 0.3288682773E-01
|
|
115 -0.4216417408E-16
|
|
116 0.7689283828E-01
|
|
117 -0.3690124061E+00
|
|
118 -0.5732020713E-02
|
|
119 -0.7942915589E-01
|
|
120 0.7768873255E-16
|
|
Sym= 1
|
|
Ene= 1.23450589503746
|
|
Spin= Alpha
|
|
Occup= 1.320819513791680E-003
|
|
1 0.1798276213E+00
|
|
2 0.6948388987E+00
|
|
3 0.1431196846E+01
|
|
4 0.5668781786E+00
|
|
5 -0.2960120248E+00
|
|
6 0.6656174375E-15
|
|
7 0.3049317100E+00
|
|
8 -0.6358230080E+00
|
|
9 -0.4764985399E-15
|
|
10 0.1629611247E+00
|
|
11 0.1865567449E-01
|
|
12 -0.1816173088E+00
|
|
13 -0.1688581765E+00
|
|
14 -0.1010763240E-16
|
|
15 0.5209651350E-15
|
|
16 0.6974031983E-02
|
|
17 0.1756899801E-01
|
|
18 -0.6700156750E+00
|
|
19 -0.1412353038E-01
|
|
20 -0.2260089263E-01
|
|
21 -0.6352252266E-15
|
|
22 -0.2486236500E+00
|
|
23 0.3327351263E+00
|
|
24 0.5483538423E-15
|
|
25 0.1883730177E-01
|
|
26 -0.4681087256E-01
|
|
27 0.2797361583E-01
|
|
28 -0.3356561645E-01
|
|
29 0.4717980175E-15
|
|
30 0.7477047784E-15
|
|
31 -0.1436987889E-01
|
|
32 -0.3889643295E-01
|
|
33 0.4793985114E+00
|
|
34 -0.4546217740E-02
|
|
35 0.2076459491E-01
|
|
36 -0.4115594141E-15
|
|
37 0.1370468472E+00
|
|
38 0.2498363770E+00
|
|
39 0.2836227807E-15
|
|
40 -0.1563821086E-01
|
|
41 0.4238008811E-01
|
|
42 -0.2674162990E-01
|
|
43 -0.3852767458E-01
|
|
44 -0.5004219918E-15
|
|
45 -0.2688480838E-15
|
|
46 -0.5538572919E-01
|
|
47 -0.2278243493E+00
|
|
48 -0.2016776030E+00
|
|
49 -0.1397723376E+00
|
|
50 -0.9252251231E-01
|
|
51 0.1204495910E-15
|
|
52 -0.1023033487E+00
|
|
53 -0.3960151149E-01
|
|
54 0.4203374766E-16
|
|
55 -0.1080810019E+00
|
|
56 0.1016131152E+00
|
|
57 0.6467677366E-02
|
|
58 -0.1507937729E-01
|
|
59 -0.3782239988E-15
|
|
60 -0.2799172471E-15
|
|
61 -0.1237377821E-01
|
|
62 -0.2676073391E-02
|
|
63 0.5398635640E+00
|
|
64 0.1928118822E+00
|
|
65 0.4493523320E-01
|
|
66 0.7636515026E-15
|
|
67 -0.3648090285E+00
|
|
68 -0.8068077011E-01
|
|
69 -0.6787084739E-15
|
|
70 0.8016667774E-01
|
|
71 -0.2328799977E-01
|
|
72 -0.5687842855E-01
|
|
73 0.3743613350E+00
|
|
74 -0.1246918155E-15
|
|
75 0.2519375441E-15
|
|
76 0.1290779679E+00
|
|
77 0.4159724951E+00
|
|
78 -0.2197949595E+01
|
|
79 -0.1373825873E+00
|
|
80 -0.1325699223E+00
|
|
81 -0.1098704640E-15
|
|
82 0.1267368815E+01
|
|
83 -0.1318309322E+00
|
|
84 0.1038506418E-15
|
|
85 -0.9552897824E+00
|
|
86 0.1568594280E+00
|
|
87 0.7984296155E+00
|
|
88 0.1109026104E+01
|
|
89 0.8770449521E-16
|
|
90 -0.6618687706E-15
|
|
91 -0.4258192129E-01
|
|
92 -0.4408200238E-01
|
|
93 0.8697630125E-02
|
|
94 0.3145081985E-02
|
|
95 -0.1013663888E-15
|
|
96 0.3009608105E-01
|
|
97 0.3575650169E-01
|
|
98 0.2008766898E-02
|
|
99 -0.1990910974E-02
|
|
100 -0.5445076242E-15
|
|
101 -0.6449524040E-01
|
|
102 0.3725114467E-01
|
|
103 0.6879960584E-02
|
|
104 -0.2385937784E-01
|
|
105 -0.2167066275E-15
|
|
106 0.1701976579E+00
|
|
107 -0.1016953306E+00
|
|
108 -0.7566739761E-01
|
|
109 -0.3993264899E-01
|
|
110 -0.4318170934E-15
|
|
111 0.4251905488E-01
|
|
112 -0.2092379580E+00
|
|
113 0.7417258253E-01
|
|
114 -0.1949477989E+00
|
|
115 -0.1238708441E-15
|
|
116 -0.5628474500E-01
|
|
117 0.2122394976E+00
|
|
118 0.1819057686E-02
|
|
119 0.4118441417E-01
|
|
120 -0.3919853711E-15
|
|
Sym= 1
|
|
Ene= 1.80661014809324
|
|
Spin= Alpha
|
|
Occup= 1.275371636360940E-003
|
|
1 0.4249553473E-01
|
|
2 0.1742810942E+00
|
|
3 -0.4052439079E+00
|
|
4 -0.1017330521E+00
|
|
5 -0.4689004548E-01
|
|
6 0.1259246714E-15
|
|
7 0.3411040732E+00
|
|
8 -0.6380861376E-01
|
|
9 -0.2065958532E-15
|
|
10 -0.3003416612E-01
|
|
11 0.2358230197E-01
|
|
12 0.6451370025E-02
|
|
13 0.7568236520E-01
|
|
14 0.2539804661E-15
|
|
15 -0.1269205241E-15
|
|
16 0.1565407109E+00
|
|
17 0.5632785126E+00
|
|
18 -0.2513634573E+00
|
|
19 -0.2511468260E+00
|
|
20 0.2651436633E+00
|
|
21 -0.3879547163E-15
|
|
22 0.3319246729E+00
|
|
23 0.4758661384E+00
|
|
24 0.8655658850E-15
|
|
25 -0.1284799616E+00
|
|
26 0.2183559824E+00
|
|
27 -0.8987612055E-01
|
|
28 -0.2794245659E+00
|
|
29 0.1594146574E-15
|
|
30 -0.6161645296E-15
|
|
31 -0.4030661423E-01
|
|
32 -0.1544735190E+00
|
|
33 0.4358553373E+00
|
|
34 -0.1706081966E-01
|
|
35 -0.6339297110E-01
|
|
36 0.3181275445E-15
|
|
37 -0.1812967472E+00
|
|
38 0.2836551322E+00
|
|
39 0.6496651330E-16
|
|
40 0.1705992535E-01
|
|
41 -0.3640697180E-01
|
|
42 0.1934726841E-01
|
|
43 -0.1111013902E+00
|
|
44 -0.9134942847E-15
|
|
45 0.4837406245E-15
|
|
46 -0.1584087995E-01
|
|
47 -0.6140350819E-01
|
|
48 0.1424352697E+00
|
|
49 0.3988954498E-01
|
|
50 -0.1631654353E-01
|
|
51 0.5685782481E-16
|
|
52 -0.1296764012E+00
|
|
53 0.7099339567E-02
|
|
54 -0.2656796826E-15
|
|
55 -0.2264905397E-01
|
|
56 0.2480794184E-01
|
|
57 -0.2159329462E-02
|
|
58 0.7417287469E-02
|
|
59 0.3456431817E-15
|
|
60 -0.1563190453E-15
|
|
61 -0.1226931838E-02
|
|
62 -0.4702084422E-02
|
|
63 0.2043988188E-01
|
|
64 -0.3532562151E-03
|
|
65 -0.7458369242E-03
|
|
66 -0.7097443175E-15
|
|
67 -0.4731741409E-01
|
|
68 -0.5467313502E-01
|
|
69 0.2230096000E-14
|
|
70 -0.4863702877E-02
|
|
71 0.6202668282E-02
|
|
72 -0.1338884579E-02
|
|
73 0.3379683395E-02
|
|
74 0.4375953230E-15
|
|
75 -0.4444951206E-15
|
|
76 0.1394512238E-01
|
|
77 0.4416447231E-01
|
|
78 -0.1503371295E+00
|
|
79 -0.1199051338E-01
|
|
80 0.1680181546E-01
|
|
81 0.6328422425E-15
|
|
82 0.7404348329E-01
|
|
83 -0.9494392283E-01
|
|
84 -0.1385501391E-14
|
|
85 0.3934751763E-02
|
|
86 -0.3478816178E-02
|
|
87 -0.4551207153E-03
|
|
88 -0.9864171805E-02
|
|
89 0.1649678158E-15
|
|
90 0.5939670793E-15
|
|
91 -0.1608722164E+00
|
|
92 -0.7503881007E-01
|
|
93 -0.1243486589E+01
|
|
94 -0.3039150984E+00
|
|
95 0.2529711173E-15
|
|
96 0.3343373852E-01
|
|
97 -0.3333141817E-01
|
|
98 0.4000522951E-01
|
|
99 -0.6303018975E-02
|
|
100 0.1075175700E-15
|
|
101 -0.3080266153E-01
|
|
102 0.1662389459E-01
|
|
103 0.2068227179E-02
|
|
104 -0.6126874870E-02
|
|
105 -0.3739415529E-15
|
|
106 0.3866263724E-02
|
|
107 0.1157003308E-02
|
|
108 0.1117423444E-02
|
|
109 0.3910829832E-02
|
|
110 -0.6550743596E-15
|
|
111 0.2078339949E-01
|
|
112 -0.1194972071E-01
|
|
113 -0.2701063896E-02
|
|
114 0.2237485712E-02
|
|
115 0.1895205182E-15
|
|
116 0.4166982532E-01
|
|
117 0.2347446043E-01
|
|
118 -0.2224707339E-01
|
|
119 0.1204963173E-01
|
|
120 0.1105524398E-15
|
|
Sym= 1
|
|
Ene= 1.81287726989471
|
|
Spin= Alpha
|
|
Occup= 1.275104799997220E-003
|
|
1 0.1029572245E-01
|
|
2 0.2924783121E-01
|
|
3 -0.1963507825E-01
|
|
4 -0.7207390888E-02
|
|
5 0.4222757268E-02
|
|
6 -0.6027038363E-15
|
|
7 -0.6163906241E-02
|
|
8 0.1850338668E-01
|
|
9 -0.3493965311E-15
|
|
10 0.4094716759E-01
|
|
11 -0.4240551391E-01
|
|
12 0.1457930248E-02
|
|
13 -0.4990005498E-02
|
|
14 -0.8511952582E-16
|
|
15 -0.2158057237E-15
|
|
16 -0.4955973046E-01
|
|
17 -0.1603056529E+00
|
|
18 0.4646818198E-01
|
|
19 0.7031848120E-02
|
|
20 0.9535430922E-01
|
|
21 0.4656319586E-15
|
|
22 -0.5020827948E-01
|
|
23 -0.3529956284E-01
|
|
24 -0.1614986097E-15
|
|
25 0.4807376952E-01
|
|
26 -0.2937358486E-01
|
|
27 -0.1870046078E-01
|
|
28 -0.1188762091E+00
|
|
29 -0.3105761503E-16
|
|
30 0.6092561448E-16
|
|
31 -0.4072079329E+00
|
|
32 -0.2142540985E+01
|
|
33 0.1157679419E+01
|
|
34 0.1721367049E+01
|
|
35 0.9937639625E+00
|
|
36 -0.4192294551E-16
|
|
37 -0.5131503435E+00
|
|
38 -0.2960541288E+00
|
|
39 -0.8786496655E-16
|
|
40 -0.3865605379E+00
|
|
41 0.2298414376E+00
|
|
42 0.1567199765E+00
|
|
43 -0.6162003638E+00
|
|
44 0.5488066071E-15
|
|
45 -0.4446619214E-15
|
|
46 -0.4954457333E-01
|
|
47 -0.1602467526E+00
|
|
48 0.4658537387E-01
|
|
49 0.8605768974E-01
|
|
50 -0.4154009445E-01
|
|
51 -0.5209820755E-15
|
|
52 -0.5582394119E-01
|
|
53 -0.2588436350E-01
|
|
54 -0.2082770584E-15
|
|
55 -0.9919297227E-01
|
|
56 0.1178861997E+00
|
|
57 -0.1869352482E-01
|
|
58 -0.2073811084E-01
|
|
59 0.2849666165E-15
|
|
60 0.2877397256E-15
|
|
61 0.1029718384E-01
|
|
62 0.2925654422E-01
|
|
63 -0.1956193338E-01
|
|
64 0.3396211276E-04
|
|
65 -0.8362514318E-02
|
|
66 -0.1874274793E-15
|
|
67 0.1291645945E-01
|
|
68 -0.1464259274E-01
|
|
69 0.7203693473E-15
|
|
70 -0.2531183813E-01
|
|
71 0.2385676272E-01
|
|
72 0.1454564424E-02
|
|
73 0.3920829773E-01
|
|
74 0.3904361639E-15
|
|
75 0.3902594221E-15
|
|
76 -0.6722601378E-03
|
|
77 -0.5790368885E-02
|
|
78 0.1435567578E-01
|
|
79 0.1360493557E-02
|
|
80 0.7930508203E-03
|
|
81 0.3026855679E-15
|
|
82 0.8905143895E-02
|
|
83 0.5136800968E-02
|
|
84 0.3414580200E-15
|
|
85 0.8945456871E-02
|
|
86 -0.1426273130E-01
|
|
87 0.5318230456E-02
|
|
88 0.2322155393E-01
|
|
89 0.2571057140E-15
|
|
90 -0.2877620474E-15
|
|
91 -0.9881664476E-01
|
|
92 0.4361118498E-01
|
|
93 -0.3321722598E-01
|
|
94 0.1359226630E-02
|
|
95 -0.1523906980E-17
|
|
96 0.2928269479E+01
|
|
97 -0.1368725966E+01
|
|
98 0.8570934939E+00
|
|
99 0.4949027009E+00
|
|
100 0.4623473669E-15
|
|
101 -0.9882545638E-01
|
|
102 0.4360027522E-01
|
|
103 -0.1543621764E-01
|
|
104 -0.2944137327E-01
|
|
105 0.5799511696E-15
|
|
106 0.4151671396E-01
|
|
107 -0.2813580423E-01
|
|
108 -0.9060362101E-02
|
|
109 0.9456917810E-02
|
|
110 0.5358764472E-15
|
|
111 -0.2460841999E-01
|
|
112 0.7495554024E-02
|
|
113 0.4819485690E-02
|
|
114 0.2776461321E-02
|
|
115 0.3381740128E-15
|
|
116 0.4150744391E-01
|
|
117 -0.2814567659E-01
|
|
118 0.3663299194E-02
|
|
119 -0.1256145249E-01
|
|
120 0.1841467107E-15
|
|
Sym= 1
|
|
Ene= 1.30062472470295
|
|
Spin= Alpha
|
|
Occup= 1.181281740013060E-003
|
|
1 -0.1310118530E-01
|
|
2 -0.3327142853E-01
|
|
3 0.1348378736E+01
|
|
4 0.4950254751E-01
|
|
5 -0.3372171185E-01
|
|
6 -0.7739144166E-17
|
|
7 0.1164401630E+00
|
|
8 -0.6274828499E+00
|
|
9 0.6853554448E-15
|
|
10 0.7250957080E-01
|
|
11 -0.3746872996E-01
|
|
12 -0.3504093371E-01
|
|
13 -0.3993517447E-02
|
|
14 0.2174071280E-15
|
|
15 0.1092778115E-15
|
|
16 0.1309151354E-01
|
|
17 0.3323270825E-01
|
|
18 -0.1348351446E+01
|
|
19 -0.4461835412E-02
|
|
20 0.5973447316E-01
|
|
21 0.2469471472E-15
|
|
22 -0.4851711841E+00
|
|
23 0.4145631588E+00
|
|
24 -0.6972538214E-15
|
|
25 0.1296227601E-01
|
|
26 -0.4799539387E-01
|
|
27 0.3503294995E-01
|
|
28 -0.5299553127E-01
|
|
29 -0.2639103254E-16
|
|
30 0.4256285347E-16
|
|
31 -0.6732089477E-01
|
|
32 -0.1940153356E+00
|
|
33 0.1877398714E+01
|
|
34 0.3871012334E-01
|
|
35 -0.5526390240E-01
|
|
36 -0.7521341665E-15
|
|
37 0.7876610641E+00
|
|
38 0.6163817081E+00
|
|
39 0.1873859950E-14
|
|
40 -0.6768996121E-01
|
|
41 0.1287042211E+00
|
|
42 -0.6101393239E-01
|
|
43 -0.6122380336E-01
|
|
44 -0.9716491172E-17
|
|
45 -0.6259376716E-16
|
|
46 -0.9371343149E-01
|
|
47 -0.9587742851E+00
|
|
48 -0.2660027487E+01
|
|
49 -0.1482045150E+01
|
|
50 -0.7644467487E+00
|
|
51 0.9481347935E-15
|
|
52 0.4703868874E-01
|
|
53 -0.1378246197E+01
|
|
54 -0.1513255789E-14
|
|
55 -0.4729134353E+00
|
|
56 0.2146010566E+00
|
|
57 0.2583125924E+00
|
|
58 -0.4718202668E+00
|
|
59 0.2140663858E-15
|
|
60 -0.4492643863E-15
|
|
61 0.9372376319E-01
|
|
62 0.9588147914E+00
|
|
63 0.2659967215E+01
|
|
64 -0.1403078397E+01
|
|
65 -0.9012555482E+00
|
|
66 0.2116989769E-15
|
|
67 -0.1170039787E+01
|
|
68 0.7298534639E+00
|
|
69 0.1304800457E-14
|
|
70 0.3111461939E+00
|
|
71 -0.5282974557E-01
|
|
72 -0.2583161973E+00
|
|
73 0.5796697087E+00
|
|
74 0.6817896763E-15
|
|
75 0.5090231832E-16
|
|
76 0.6731817188E-01
|
|
77 0.1940179410E+00
|
|
78 -0.1877392502E+01
|
|
79 -0.2845113812E-01
|
|
80 0.6116382061E-01
|
|
81 0.4664129762E-15
|
|
82 0.9275913837E+00
|
|
83 0.3739237331E+00
|
|
84 -0.1038592008E-14
|
|
85 -0.3369288270E-01
|
|
86 -0.2732544488E-01
|
|
87 0.6101809507E-01
|
|
88 0.1287986561E+00
|
|
89 0.5295160432E-16
|
|
90 -0.2110427336E-16
|
|
91 -0.3775696590E-01
|
|
92 -0.1044010817E+00
|
|
93 0.3703493657E-02
|
|
94 -0.1001174326E-01
|
|
95 -0.2634552597E-15
|
|
96 0.5259052130E-01
|
|
97 0.1575150585E+00
|
|
98 -0.2819692288E-01
|
|
99 0.1893230363E-01
|
|
100 -0.3299799704E-15
|
|
101 -0.2219695818E+00
|
|
102 -0.2863381342E+00
|
|
103 -0.2762307433E-01
|
|
104 0.1798602599E-02
|
|
105 -0.7844006255E-16
|
|
106 0.2219903629E+00
|
|
107 0.2863184034E+00
|
|
108 -0.1226010799E-01
|
|
109 -0.2482671061E-01
|
|
110 -0.4801219773E-15
|
|
111 -0.5256824415E-01
|
|
112 -0.1575304011E+00
|
|
113 0.2299502403E-02
|
|
114 -0.3388462769E-01
|
|
115 0.4756183975E-15
|
|
116 0.3776542999E-01
|
|
117 0.1044200308E+00
|
|
118 -0.6802987469E-02
|
|
119 0.8197826733E-02
|
|
120 -0.4464542289E-15
|
|
Sym= 1
|
|
Ene= 1.02788933720822
|
|
Spin= Alpha
|
|
Occup= 1.060246977023800E-003
|
|
1 -0.4315100400E-01
|
|
2 -0.1718431351E+00
|
|
3 0.1815162396E+01
|
|
4 -0.1098181180E+00
|
|
5 -0.1361865876E-01
|
|
6 -0.6691884480E-15
|
|
7 0.1648711084E+01
|
|
8 -0.4731270129E-01
|
|
9 0.6822350745E-16
|
|
10 -0.1188370198E-01
|
|
11 -0.4305755864E-02
|
|
12 0.1618946097E-01
|
|
13 0.3408895629E-01
|
|
14 -0.1476055530E-15
|
|
15 -0.8772236887E-15
|
|
16 0.2303037884E-01
|
|
17 0.7651276782E-01
|
|
18 -0.5354986340E+00
|
|
19 0.2296582743E-01
|
|
20 0.1918401587E-01
|
|
21 0.5456752003E-15
|
|
22 0.1678539943E+00
|
|
23 0.1056439477E+01
|
|
24 -0.1311677490E-14
|
|
25 -0.1419181561E-01
|
|
26 -0.9548564004E-02
|
|
27 0.2374042914E-01
|
|
28 0.3168749238E-02
|
|
29 -0.2950761659E-15
|
|
30 -0.8817553545E-16
|
|
31 0.8559948565E-02
|
|
32 0.5050151462E-01
|
|
33 0.6280450143E+00
|
|
34 0.6624362683E-01
|
|
35 -0.7205196226E-01
|
|
36 0.9073255821E-15
|
|
37 0.2488428985E-02
|
|
38 0.1309880349E+01
|
|
39 -0.3965931965E-15
|
|
40 0.6144266474E-02
|
|
41 0.7096384931E-02
|
|
42 -0.1324075683E-01
|
|
43 -0.3370621325E-02
|
|
44 0.6927837258E-15
|
|
45 -0.1980018256E-15
|
|
46 0.1620581293E+00
|
|
47 0.5370681457E+00
|
|
48 -0.5218803127E+01
|
|
49 -0.1437126520E+00
|
|
50 -0.7404032993E-01
|
|
51 -0.5496172101E-15
|
|
52 -0.2643395682E+01
|
|
53 -0.1340301122E+01
|
|
54 0.1301517658E-15
|
|
55 -0.5367369621E-01
|
|
56 -0.4990860349E-01
|
|
57 0.1035822295E+00
|
|
58 -0.1966028665E-01
|
|
59 0.2275118431E-15
|
|
60 0.8657093827E-16
|
|
61 0.2230367603E+00
|
|
62 0.9779287048E+00
|
|
63 -0.1212884505E+01
|
|
64 0.5570426095E+00
|
|
65 0.1548140026E+00
|
|
66 -0.1061797354E-14
|
|
67 -0.5667474590E+01
|
|
68 -0.3932751514E+01
|
|
69 0.7306829869E-15
|
|
70 0.2970153951E-01
|
|
71 -0.1426795603E+00
|
|
72 0.1129778973E+00
|
|
73 0.1307722966E+00
|
|
74 0.2796696159E-15
|
|
75 0.2878349833E-15
|
|
76 -0.1052673136E+00
|
|
77 -0.2962097058E+00
|
|
78 0.2547578744E+01
|
|
79 -0.3830690285E-01
|
|
80 -0.1913775544E+00
|
|
81 -0.5490810701E-15
|
|
82 0.2741532706E+01
|
|
83 -0.2831312175E+01
|
|
84 0.1076939499E-14
|
|
85 0.3661246097E-01
|
|
86 0.7269463706E-01
|
|
87 -0.1093071446E+00
|
|
88 -0.1788828867E+00
|
|
89 0.6068978360E-15
|
|
90 -0.5410730071E-16
|
|
91 -0.1972184346E-01
|
|
92 -0.7360184088E-01
|
|
93 -0.4357015424E-02
|
|
94 -0.3783302786E-01
|
|
95 0.4050808763E-15
|
|
96 0.6098897658E-01
|
|
97 0.8770287723E-01
|
|
98 -0.1374335590E-01
|
|
99 -0.2965946544E-01
|
|
100 0.1028524431E-14
|
|
101 0.2183608145E+00
|
|
102 -0.4669897376E+00
|
|
103 0.6881924757E-01
|
|
104 0.2509161175E-01
|
|
105 0.4622905933E-15
|
|
106 0.1845762450E+01
|
|
107 -0.2154937735E-01
|
|
108 0.1418604341E+00
|
|
109 0.3649304648E+00
|
|
110 0.6479082464E-15
|
|
111 -0.4404419980E+00
|
|
112 -0.4429461851E-01
|
|
113 -0.1203092592E+00
|
|
114 0.6380488323E-01
|
|
115 -0.1892159726E-15
|
|
116 -0.1362605936E+00
|
|
117 0.6537359334E-01
|
|
118 -0.3544411933E-01
|
|
119 -0.1358412143E-01
|
|
120 0.8690252891E-15
|
|
Sym= 1
|
|
Ene= 1.30061870875663
|
|
Spin= Alpha
|
|
Occup= 1.060037681748430E-003
|
|
1 -0.9371744245E-01
|
|
2 -0.9587817935E+00
|
|
3 -0.2659986012E+01
|
|
4 0.1482053453E+01
|
|
5 0.7644599067E+00
|
|
6 0.2393497894E-15
|
|
7 -0.4690110806E-01
|
|
8 0.1378259088E+01
|
|
9 -0.9184446959E-15
|
|
10 -0.4729835400E+00
|
|
11 0.2146804418E+00
|
|
12 0.2583033118E+00
|
|
13 -0.4718052802E+00
|
|
14 0.3785876547E-15
|
|
15 0.4649393589E-15
|
|
16 0.9372194917E-01
|
|
17 0.9588048056E+00
|
|
18 0.2660017239E+01
|
|
19 0.1403072803E+01
|
|
20 0.9012627101E+00
|
|
21 -0.1954206936E-15
|
|
22 0.1170101478E+01
|
|
23 -0.7297285930E+00
|
|
24 0.4967897988E-15
|
|
25 0.3111087425E+00
|
|
26 -0.5278990939E-01
|
|
27 -0.2583185821E+00
|
|
28 0.5797122076E+00
|
|
29 0.5299870804E-15
|
|
30 0.4999710731E-15
|
|
31 0.6731641334E-01
|
|
32 0.1940126589E+00
|
|
33 -0.1877460121E+01
|
|
34 0.2849855597E-01
|
|
35 -0.6116550021E-01
|
|
36 -0.3621031900E-15
|
|
37 -0.9277266862E+00
|
|
38 -0.3738152822E+00
|
|
39 0.6360482590E-15
|
|
40 -0.3368758523E-01
|
|
41 -0.2733552202E-01
|
|
42 0.6102287473E-01
|
|
43 0.1288359816E+00
|
|
44 -0.9285660010E-16
|
|
45 0.5534916240E-16
|
|
46 -0.1310409669E-01
|
|
47 -0.3328345694E-01
|
|
48 0.1348523051E+01
|
|
49 -0.4949154693E-01
|
|
50 0.3372626599E-01
|
|
51 0.3598981914E-15
|
|
52 -0.1165914914E+00
|
|
53 0.6275416465E+00
|
|
54 -0.9557037057E-15
|
|
55 0.7251764992E-01
|
|
56 -0.3747543060E-01
|
|
57 -0.3504231224E-01
|
|
58 -0.3975777159E-02
|
|
59 0.6668102895E-16
|
|
60 -0.3390638192E-15
|
|
61 0.1309903515E-01
|
|
62 0.3326106536E-01
|
|
63 -0.1348476875E+01
|
|
64 0.4455322494E-02
|
|
65 -0.5973231826E-01
|
|
66 0.6985286019E-15
|
|
67 0.4851978070E+00
|
|
68 -0.4147380290E+00
|
|
69 0.2312884438E-15
|
|
70 0.1295945376E-01
|
|
71 -0.4801119348E-01
|
|
72 0.3505157180E-01
|
|
73 -0.5300504166E-01
|
|
74 -0.1440469750E-15
|
|
75 0.4176411630E-15
|
|
76 -0.6731823483E-01
|
|
77 -0.1940083386E+00
|
|
78 0.1877479172E+01
|
|
79 -0.3872960340E-01
|
|
80 0.5525127006E-01
|
|
81 0.4290434803E-16
|
|
82 -0.7875900135E+00
|
|
83 -0.6165122403E+00
|
|
84 -0.6530553673E-16
|
|
85 -0.6770268232E-01
|
|
86 0.1287240125E+00
|
|
87 -0.6102100265E-01
|
|
88 -0.6123808115E-01
|
|
89 -0.7826567423E-15
|
|
90 -0.8616147271E-15
|
|
91 0.2220095456E+00
|
|
92 0.2862897074E+00
|
|
93 0.1225739504E-01
|
|
94 0.2480383256E-01
|
|
95 -0.3451619916E-15
|
|
96 -0.5258843514E-01
|
|
97 -0.1575214279E+00
|
|
98 -0.2292755946E-02
|
|
99 0.3389073775E-01
|
|
100 -0.3647486454E-15
|
|
101 0.3776449148E-01
|
|
102 0.1044299561E+00
|
|
103 0.6820989951E-02
|
|
104 -0.8195180449E-02
|
|
105 0.7003660013E-16
|
|
106 -0.3776908725E-01
|
|
107 -0.1044411807E+00
|
|
108 -0.3691968455E-02
|
|
109 0.1001371470E-01
|
|
110 -0.3340828279E-15
|
|
111 0.5260964089E-01
|
|
112 0.1574910111E+00
|
|
113 0.2818604709E-01
|
|
114 -0.1892687943E-01
|
|
115 0.8394084774E-15
|
|
116 -0.2220780546E+00
|
|
117 -0.2862979131E+00
|
|
118 0.2760924392E-01
|
|
119 -0.1765059737E-02
|
|
120 -0.6656992607E-15
|
|
Sym= 1
|
|
Ene= 1.76471884824655
|
|
Spin= Alpha
|
|
Occup= 9.881811786746980E-004
|
|
1 -0.1565564245E+00
|
|
2 -0.5633520602E+00
|
|
3 0.2513043146E+00
|
|
4 -0.1040433389E+00
|
|
5 -0.3501268011E+00
|
|
6 0.2670810186E-15
|
|
7 -0.5779463944E+00
|
|
8 0.4968196820E-01
|
|
9 -0.4956292351E-15
|
|
10 0.7793035425E-01
|
|
11 -0.1678094338E+00
|
|
12 0.8987926737E-01
|
|
13 -0.3131280992E+00
|
|
14 -0.5043184327E-17
|
|
15 -0.2206859661E-15
|
|
16 0.4030081017E-01
|
|
17 0.1544461888E+00
|
|
18 -0.4356281716E+00
|
|
19 0.6344003292E-01
|
|
20 0.1692006539E-01
|
|
21 -0.7463530446E-15
|
|
22 -0.1548847582E+00
|
|
23 -0.2988602809E+00
|
|
24 0.4783053972E-15
|
|
25 0.1063671735E+00
|
|
26 -0.8701309413E-01
|
|
27 -0.1935454045E-01
|
|
28 -0.2881736791E-01
|
|
29 0.1445071651E-15
|
|
30 0.5306606900E-16
|
|
31 0.1584766517E-01
|
|
32 0.6142451405E-01
|
|
33 -0.1426648791E+00
|
|
34 -0.5817715563E-02
|
|
35 0.4269906211E-01
|
|
36 -0.2125292882E-15
|
|
37 0.5859547579E-01
|
|
38 -0.1158852678E+00
|
|
39 0.6980165124E-15
|
|
40 -0.1851477378E-01
|
|
41 0.1634309273E-01
|
|
42 0.2171464606E-02
|
|
43 -0.2002542637E-01
|
|
44 -0.1424569684E-15
|
|
45 -0.1933959896E-15
|
|
46 0.1209953437E-02
|
|
47 0.4634952094E-02
|
|
48 -0.2023376675E-01
|
|
49 0.8268196517E-03
|
|
50 0.7819958278E-04
|
|
51 0.1091684786E-15
|
|
52 0.7096612934E-01
|
|
53 -0.1350483921E-01
|
|
54 -0.2120723812E-15
|
|
55 -0.5969202301E-02
|
|
56 0.4626673974E-02
|
|
57 0.1342768790E-02
|
|
58 -0.3844415164E-02
|
|
59 0.1233240785E-15
|
|
60 0.1057204735E-15
|
|
61 -0.1393850245E-01
|
|
62 -0.4414340757E-01
|
|
63 0.1500813223E+00
|
|
64 -0.8529562672E-02
|
|
65 -0.1876770641E-01
|
|
66 -0.3882545284E-15
|
|
67 0.4524727487E-01
|
|
68 0.1114428439E+00
|
|
69 0.4949176792E-15
|
|
70 0.9022781402E-02
|
|
71 -0.9476413008E-02
|
|
72 0.4532560827E-03
|
|
73 -0.1213713483E-02
|
|
74 0.3380362023E-15
|
|
75 0.3727617218E-15
|
|
76 -0.4250753693E-01
|
|
77 -0.1743290428E+00
|
|
78 0.4054477643E+00
|
|
79 0.9149054596E-01
|
|
80 -0.6463823630E-01
|
|
81 -0.4155284470E-15
|
|
82 -0.1153349731E+00
|
|
83 0.3271264079E+00
|
|
84 0.2711173329E-15
|
|
85 -0.6693258015E-01
|
|
86 0.7338798296E-01
|
|
87 -0.6455121249E-02
|
|
88 0.1104701663E-01
|
|
89 0.3971128966E-17
|
|
90 0.3821950543E-15
|
|
91 -0.3342276543E-01
|
|
92 0.3338744591E-01
|
|
93 -0.1453455331E-01
|
|
94 0.3779054396E-01
|
|
95 0.1736215622E-15
|
|
96 0.3082275390E-01
|
|
97 -0.1664227406E-01
|
|
98 0.4281272744E-02
|
|
99 0.4867102200E-02
|
|
100 -0.2188464679E-15
|
|
101 -0.3811438376E-02
|
|
102 -0.1154996536E-02
|
|
103 -0.3945833149E-02
|
|
104 -0.9797251815E-03
|
|
105 0.1305268764E-15
|
|
106 -0.2078291187E-01
|
|
107 0.1191726932E-01
|
|
108 -0.5825471412E-03
|
|
109 -0.3453024156E-02
|
|
110 -0.5638712673E-17
|
|
111 -0.4166559301E-01
|
|
112 -0.2345551838E-01
|
|
113 0.6926972226E-03
|
|
114 -0.2528663781E-01
|
|
115 -0.1900297529E-15
|
|
116 0.1609160769E+00
|
|
117 0.7497418510E-01
|
|
118 0.8849004129E+00
|
|
119 -0.9249933216E+00
|
|
120 0.1760583847E-15
|
|
Sym= 1
|
|
Ene= 1.02607931751176
|
|
Spin= Alpha
|
|
Occup= 9.873266405368520E-004
|
|
1 -0.1052592391E+00
|
|
2 -0.2961810629E+00
|
|
3 0.2547401111E+01
|
|
4 -0.1465466022E+00
|
|
5 -0.1289066011E+00
|
|
6 -0.7642504790E-16
|
|
7 -0.3822677838E+01
|
|
8 0.9586208746E+00
|
|
9 -0.2650537069E-15
|
|
10 0.1978424071E+00
|
|
11 -0.8855036904E-01
|
|
12 -0.1092922377E+00
|
|
13 -0.7140193628E-01
|
|
14 0.7992891021E-17
|
|
15 -0.3673394957E-15
|
|
16 0.2230218515E+00
|
|
17 0.9778770163E+00
|
|
18 -0.1212755835E+01
|
|
19 -0.1444489253E+00
|
|
20 0.5598397748E+00
|
|
21 -0.1128213003E-15
|
|
22 -0.5720361685E+00
|
|
23 -0.6874506681E+01
|
|
24 0.3418153895E-15
|
|
25 -0.1976624719E+00
|
|
26 0.8468917912E-01
|
|
27 0.1129730152E+00
|
|
28 -0.2079782457E-01
|
|
29 -0.5069240913E-15
|
|
30 -0.2755923448E-16
|
|
31 0.1620514120E+00
|
|
32 0.5370440609E+00
|
|
33 -0.5218710113E+01
|
|
34 0.7731678344E-02
|
|
35 -0.1614910108E+00
|
|
36 0.8872862350E-15
|
|
37 0.1609845534E+00
|
|
38 -0.2959373642E+01
|
|
39 -0.1090775627E-14
|
|
40 -0.3609346193E-01
|
|
41 -0.6747553576E-01
|
|
42 0.1035687901E+00
|
|
43 -0.7941373909E-02
|
|
44 0.7945289573E-15
|
|
45 -0.8470905412E-16
|
|
46 0.8562392611E-02
|
|
47 0.5050740553E-01
|
|
48 0.6280469409E+00
|
|
49 -0.9553660543E-01
|
|
50 0.2135582949E-01
|
|
51 -0.2953206082E-15
|
|
52 0.1133179569E+01
|
|
53 0.6570528429E+00
|
|
54 0.7715096444E-15
|
|
55 0.9377364307E-02
|
|
56 0.3859391577E-02
|
|
57 -0.1323688197E-01
|
|
58 -0.1207921364E-02
|
|
59 0.1762044424E-15
|
|
60 -0.3716165354E-15
|
|
61 0.2303283212E-01
|
|
62 0.7652465108E-01
|
|
63 -0.5354833607E+00
|
|
64 0.5134881777E-02
|
|
65 0.2947054966E-01
|
|
66 -0.5582787876E-16
|
|
67 0.8310344018E+00
|
|
68 0.6736065749E+00
|
|
69 -0.1198734690E-14
|
|
70 -0.1309560106E-01
|
|
71 -0.1064969277E-01
|
|
72 0.2374513291E-01
|
|
73 0.3923215098E-02
|
|
74 -0.3390090032E-15
|
|
75 0.2908116790E-15
|
|
76 -0.4314692225E-01
|
|
77 -0.1718439047E+00
|
|
78 0.1815084543E+01
|
|
79 0.4310999895E-01
|
|
80 -0.1019050675E+00
|
|
81 -0.1931573692E-15
|
|
82 -0.8653547085E+00
|
|
83 0.1404147179E+01
|
|
84 0.7464230010E-15
|
|
85 -0.3176172651E-01
|
|
86 0.1556645184E-01
|
|
87 0.1619494951E-01
|
|
88 0.2084519011E-01
|
|
89 0.5985411082E-15
|
|
90 -0.2174254728E-15
|
|
91 0.1845831587E+01
|
|
92 -0.2156216398E-01
|
|
93 0.2451328705E+00
|
|
94 0.3053194869E+00
|
|
95 -0.3222927005E-15
|
|
96 0.2183454320E+00
|
|
97 -0.4669592242E+00
|
|
98 -0.1268075618E-01
|
|
99 0.7213697266E-01
|
|
100 0.8043141004E-15
|
|
101 0.6097758254E-01
|
|
102 0.8768051916E-01
|
|
103 -0.1881325524E-01
|
|
104 -0.2673481501E-01
|
|
105 0.3328691136E-15
|
|
106 -0.1973819840E-01
|
|
107 -0.7362097247E-01
|
|
108 -0.3058509736E-01
|
|
109 -0.2269887938E-01
|
|
110 -0.2186661126E-16
|
|
111 -0.1362679662E+00
|
|
112 0.6540518370E-01
|
|
113 0.5953481174E-02
|
|
114 -0.3748321845E-01
|
|
115 -0.5067214874E-16
|
|
116 -0.4403666112E+00
|
|
117 -0.4432634846E-01
|
|
118 0.1154029463E+00
|
|
119 -0.7231574469E-01
|
|
120 0.3500654595E-15
|
|
Sym= 1
|
|
Ene= 1.87552281667849
|
|
Spin= Alpha
|
|
Occup= 9.234902270613370E-004
|
|
1 0.1239752697E-01
|
|
2 0.2786281693E-02
|
|
3 -0.5399694552E+00
|
|
4 -0.1352902372E+00
|
|
5 -0.1445554560E+00
|
|
6 0.2211563821E-15
|
|
7 0.2521804484E+00
|
|
8 0.2756276925E+00
|
|
9 -0.6913915140E-15
|
|
10 -0.2833314234E+00
|
|
11 0.2264537485E+00
|
|
12 0.5687746828E-01
|
|
13 -0.2389135489E+00
|
|
14 -0.9685176240E-16
|
|
15 0.3369897620E-15
|
|
16 0.5537276985E-01
|
|
17 0.2277643042E+00
|
|
18 0.2017890391E+00
|
|
19 0.1500206251E+00
|
|
20 0.7477515141E-01
|
|
21 -0.3783913401E-15
|
|
22 0.8542982666E-01
|
|
23 0.6868782201E-01
|
|
24 0.5719010006E-15
|
|
25 -0.3788910604E-01
|
|
26 0.4435767524E-01
|
|
27 -0.6468326819E-02
|
|
28 0.1124006179E+00
|
|
29 0.5274627696E-15
|
|
30 0.1011442313E-15
|
|
31 0.1436578951E-01
|
|
32 0.3888149068E-01
|
|
33 -0.4794604017E+00
|
|
34 -0.1572605296E-01
|
|
35 0.1430309762E-01
|
|
36 0.4424347576E-15
|
|
37 -0.2848888443E+00
|
|
38 0.6130101494E-02
|
|
39 -0.7050433247E-15
|
|
40 0.1022367333E-02
|
|
41 -0.2775702363E-01
|
|
42 0.2673460247E-01
|
|
43 0.4828281392E-01
|
|
44 -0.7391644270E-15
|
|
45 0.2048206280E-16
|
|
46 -0.6981796824E-02
|
|
47 -0.1760020967E-01
|
|
48 0.6701530856E+00
|
|
49 0.2662328492E-01
|
|
50 0.9168654920E-03
|
|
51 -0.1869301082E-15
|
|
52 -0.1637412020E+00
|
|
53 0.3817778938E+00
|
|
54 0.5799667711E-16
|
|
55 0.5556850184E-01
|
|
56 -0.2758416265E-01
|
|
57 -0.2798484679E-01
|
|
58 -0.1603830734E-01
|
|
59 -0.4833568209E-15
|
|
60 0.4953194506E-16
|
|
61 -0.1798093354E+00
|
|
62 -0.6947603490E+00
|
|
63 -0.1431344584E+01
|
|
64 -0.2705785144E-01
|
|
65 -0.6389235467E+00
|
|
66 0.6049549464E-15
|
|
67 0.3982597145E+00
|
|
68 -0.5819200186E+00
|
|
69 -0.2219576018E-15
|
|
70 0.7190724896E-01
|
|
71 -0.2535257310E+00
|
|
72 0.1816180766E+00
|
|
73 0.1230125785E-01
|
|
74 -0.3350945500E-15
|
|
75 0.1065276748E-16
|
|
76 -0.1290403606E+00
|
|
77 -0.4157965640E+00
|
|
78 0.2197773093E+01
|
|
79 0.1836334124E+00
|
|
80 0.5279000129E-01
|
|
81 0.2588496688E-15
|
|
82 -0.5196480781E+00
|
|
83 -0.1163476346E+01
|
|
84 -0.4514018966E-15
|
|
85 -0.7105994494E+00
|
|
86 0.1509003576E+01
|
|
87 -0.7984036705E+00
|
|
88 0.1642245963E-02
|
|
89 -0.4278680811E-15
|
|
90 -0.6490382663E-15
|
|
91 0.6451448463E-01
|
|
92 -0.3725328791E-01
|
|
93 0.1723265673E-01
|
|
94 -0.1787875699E-01
|
|
95 0.7484831900E-15
|
|
96 -0.3011365912E-01
|
|
97 -0.3578257706E-01
|
|
98 0.7077717398E-03
|
|
99 -0.2731884610E-02
|
|
100 -0.6243545135E-15
|
|
101 0.4257107905E-01
|
|
102 0.4411981758E-01
|
|
103 -0.7080086898E-02
|
|
104 -0.5968083576E-02
|
|
105 -0.3789686337E-15
|
|
106 0.5629502573E-01
|
|
107 -0.2122354806E+00
|
|
108 -0.3658300462E-01
|
|
109 0.1901842088E-01
|
|
110 0.6547784870E-17
|
|
111 -0.4262864592E-01
|
|
112 0.2093267840E+00
|
|
113 0.1317798828E+00
|
|
114 -0.1617014474E+00
|
|
115 0.4535473133E-15
|
|
116 -0.1701778719E+00
|
|
117 0.1016861231E+00
|
|
118 0.7241200560E-01
|
|
119 0.4556297604E-01
|
|
120 -0.4570680581E-15
|
|
Sym= 1
|
|
Ene= 1.76448087459145
|
|
Spin= Alpha
|
|
Occup= 9.233036771110460E-004
|
|
1 0.1208665721E-02
|
|
2 0.4636299056E-02
|
|
3 -0.2009918339E-01
|
|
4 0.8082867890E-03
|
|
5 -0.6490892859E-04
|
|
6 0.2144575697E-15
|
|
7 0.7094422252E-01
|
|
8 0.1344335611E-01
|
|
9 -0.2689862272E-15
|
|
10 -0.5979601691E-02
|
|
11 0.4640361635E-02
|
|
12 0.1339481813E-02
|
|
13 0.3829914594E-02
|
|
14 0.1481444652E-15
|
|
15 0.1777318627E-15
|
|
16 0.1584360006E-01
|
|
17 0.6140804975E-01
|
|
18 -0.1427021661E+00
|
|
19 -0.5806231238E-02
|
|
20 -0.4271333651E-01
|
|
21 -0.4396068515E-15
|
|
22 0.5847087611E-01
|
|
23 0.1158606473E+00
|
|
24 0.7996709817E-15
|
|
25 -0.1850766024E-01
|
|
26 0.1635174808E-01
|
|
27 0.2155559787E-02
|
|
28 0.2003053373E-01
|
|
29 0.8441977508E-16
|
|
30 -0.1321390215E-15
|
|
31 0.4029538077E-01
|
|
32 0.1544289542E+00
|
|
33 -0.4355718585E+00
|
|
34 0.6340393609E-01
|
|
35 -0.1692946230E-01
|
|
36 0.8828556665E-16
|
|
37 -0.1547340426E+00
|
|
38 0.2988570508E+00
|
|
39 -0.7079297048E-16
|
|
40 0.1063720429E+00
|
|
41 -0.8701810923E-01
|
|
42 -0.1935429204E-01
|
|
43 0.2882452391E-01
|
|
44 -0.1243325689E-15
|
|
45 -0.3919302888E-16
|
|
46 -0.1565537467E+00
|
|
47 -0.5633517584E+00
|
|
48 0.2509050282E+00
|
|
49 -0.1040322810E+00
|
|
50 0.3501885112E+00
|
|
51 0.7497848939E-16
|
|
52 -0.5780282494E+00
|
|
53 -0.4975655142E-01
|
|
54 -0.4621404884E-15
|
|
55 0.7794239790E-01
|
|
56 -0.1678523692E+00
|
|
57 0.8991016029E-01
|
|
58 0.3130981649E+00
|
|
59 0.4227939973E-16
|
|
60 -0.1553574389E-15
|
|
61 -0.4250924870E-01
|
|
62 -0.1743283046E+00
|
|
63 0.4056315188E+00
|
|
64 0.9146532977E-01
|
|
65 0.6464155821E-01
|
|
66 0.7294718374E-15
|
|
67 -0.1154441364E+00
|
|
68 -0.3272288638E+00
|
|
69 -0.5245493284E-16
|
|
70 -0.6690918901E-01
|
|
71 0.7337421240E-01
|
|
72 -0.6464790132E-02
|
|
73 -0.1104908907E-01
|
|
74 -0.2479793878E-15
|
|
75 -0.4746110734E-16
|
|
76 -0.1393646271E-01
|
|
77 -0.4414455479E-01
|
|
78 0.1500725612E+00
|
|
79 -0.8555430616E-02
|
|
80 0.1875855387E-01
|
|
81 0.6605130656E-15
|
|
82 0.4532749252E-01
|
|
83 -0.1114464073E+00
|
|
84 -0.8763301384E-15
|
|
85 0.9001755182E-02
|
|
86 -0.9462830340E-02
|
|
87 0.4609434317E-03
|
|
88 0.1202477408E-02
|
|
89 -0.2681051568E-15
|
|
90 0.2185637351E-15
|
|
91 0.3081437278E-01
|
|
92 -0.1667683597E-01
|
|
93 0.4292500776E-02
|
|
94 -0.4864576678E-02
|
|
95 0.1583523969E-16
|
|
96 -0.3342326143E-01
|
|
97 0.3342926255E-01
|
|
98 -0.1454901287E-01
|
|
99 -0.3779320459E-01
|
|
100 -0.4470384114E-15
|
|
101 0.1610645855E+00
|
|
102 0.7493198870E-01
|
|
103 0.8848241986E+00
|
|
104 0.9251156998E+00
|
|
105 -0.3289512671E-15
|
|
106 -0.4171142651E-01
|
|
107 -0.2341778171E-01
|
|
108 0.7094905777E-03
|
|
109 0.2529139201E-01
|
|
110 -0.3883023198E-15
|
|
111 -0.2078478762E-01
|
|
112 0.1190430101E-01
|
|
113 -0.5907843091E-03
|
|
114 0.3447502745E-02
|
|
115 -0.1148779417E-15
|
|
116 -0.3833041113E-02
|
|
117 -0.1104959212E-02
|
|
118 -0.3937940282E-02
|
|
119 0.9834143282E-03
|
|
120 -0.2533593435E-15
|
|
Sym= 1
|
|
Ene= 1.23934174897034
|
|
Spin= Alpha
|
|
Occup= 7.718294224411250E-004
|
|
1 -0.1436378000E-01
|
|
2 -0.3887535646E-01
|
|
3 0.4794113236E+00
|
|
4 0.2025955387E-01
|
|
5 -0.6463318104E-02
|
|
6 0.1240242178E-14
|
|
7 0.1478381589E+00
|
|
8 -0.2436058831E+00
|
|
9 -0.3621358396E-15
|
|
10 0.5677753640E-01
|
|
11 -0.3004381583E-01
|
|
12 -0.2673411719E-01
|
|
13 -0.9750382874E-02
|
|
14 -0.3825256461E-15
|
|
15 0.8175508009E-15
|
|
16 -0.5537539020E-01
|
|
17 -0.2277829823E+00
|
|
18 -0.2018178815E+00
|
|
19 -0.1021654323E-01
|
|
20 0.1673071185E+00
|
|
21 -0.1604245156E-15
|
|
22 0.1682491621E-01
|
|
23 0.1084475827E+00
|
|
24 -0.1014369528E-15
|
|
25 0.6052056611E-01
|
|
26 -0.6698933623E-01
|
|
27 0.6468543619E-02
|
|
28 -0.9733092069E-01
|
|
29 -0.6476088356E-15
|
|
30 -0.4234321791E-16
|
|
31 -0.1237187971E-01
|
|
32 -0.2670244417E-02
|
|
33 0.5399497964E+00
|
|
34 -0.5747701279E-01
|
|
35 -0.1894586441E+00
|
|
36 -0.3329180644E-15
|
|
37 0.1125221746E+00
|
|
38 0.3563494695E+00
|
|
39 0.7463751002E-15
|
|
40 -0.2782076128E+00
|
|
41 0.3350914763E+00
|
|
42 -0.5688311496E-01
|
|
43 -0.1354738556E+00
|
|
44 -0.4928384238E-15
|
|
45 -0.8017570455E-15
|
|
46 0.1290709587E+00
|
|
47 0.4159365393E+00
|
|
48 -0.2197880054E+01
|
|
49 -0.4608610368E-01
|
|
50 0.1852808571E+00
|
|
51 -0.2150077037E-15
|
|
52 -0.7478720351E+00
|
|
53 -0.1031695038E+01
|
|
54 -0.3779174404E-15
|
|
55 -0.9529775658E+00
|
|
56 0.1545743271E+00
|
|
57 0.7984031423E+00
|
|
58 -0.1110584350E+01
|
|
59 -0.6774107381E-15
|
|
60 -0.1583402335E-15
|
|
61 0.1798294101E+00
|
|
62 0.6948485899E+00
|
|
63 0.1431221921E+01
|
|
64 -0.5398031187E+00
|
|
65 -0.3428990360E+00
|
|
66 0.3065908840E-15
|
|
67 -0.7031191721E+00
|
|
68 0.5386616498E-01
|
|
69 0.4620829307E-15
|
|
70 0.1813626500E+00
|
|
71 0.2525197987E-03
|
|
72 -0.1816146896E+00
|
|
73 0.1565931670E+00
|
|
74 -0.4083106676E-15
|
|
75 0.1298864206E-15
|
|
76 0.6981150783E-02
|
|
77 0.1760411575E-01
|
|
78 -0.6701047140E+00
|
|
79 -0.1251437467E-01
|
|
80 0.2353754969E-01
|
|
81 -0.2581013363E-15
|
|
82 0.4125110109E+00
|
|
83 0.4899959906E-01
|
|
84 -0.3888939325E-15
|
|
85 -0.5223185350E-02
|
|
86 -0.2276486748E-01
|
|
87 0.2798831784E-01
|
|
88 0.4962146382E-01
|
|
89 0.1417620431E-15
|
|
90 -0.2430390726E-15
|
|
91 -0.6452010189E-01
|
|
92 0.3726354622E-01
|
|
93 -0.2410010638E-01
|
|
94 0.5970996791E-02
|
|
95 0.7629427867E-15
|
|
96 0.1702168731E+00
|
|
97 -0.1017231513E+00
|
|
98 0.3257756619E-02
|
|
99 0.8549121307E-01
|
|
100 -0.8031752216E-15
|
|
101 0.4246304299E-01
|
|
102 -0.2092107768E+00
|
|
103 -0.2059241174E+00
|
|
104 0.3322595845E-01
|
|
105 0.2071805350E-15
|
|
106 -0.5623887061E-01
|
|
107 0.2122262173E+00
|
|
108 0.3473649468E-01
|
|
109 -0.2216208761E-01
|
|
110 -0.1852128753E-15
|
|
111 -0.4262411656E-01
|
|
112 -0.4408075801E-01
|
|
113 -0.1616259328E-02
|
|
114 -0.9104832108E-02
|
|
115 0.3524260079E-15
|
|
116 0.3011292018E-01
|
|
117 0.3574559788E-01
|
|
118 -0.2732934524E-02
|
|
119 -0.7418606049E-03
|
|
120 -0.5484969237E-15
|
|
Sym= 1
|
|
Ene= 1.30223086743674
|
|
Spin= Alpha
|
|
Occup= 7.716668444174870E-004
|
|
1 -0.9372553622E-01
|
|
2 -0.9588214361E+00
|
|
3 -0.2659766980E+01
|
|
4 -0.1482063482E+01
|
|
5 0.7644803086E+00
|
|
6 -0.4801710534E-15
|
|
7 0.4693075177E-01
|
|
8 0.1378117432E+01
|
|
9 0.7662964664E-15
|
|
10 -0.4729778675E+00
|
|
11 0.2146848597E+00
|
|
12 0.2582932213E+00
|
|
13 0.4718148867E+00
|
|
14 0.1365349907E-15
|
|
15 -0.7317009677E-15
|
|
16 -0.6730747291E-01
|
|
17 -0.1939652096E+00
|
|
18 0.1877179435E+01
|
|
19 0.3872567399E-01
|
|
20 0.5526523383E-01
|
|
21 -0.1467554396E-16
|
|
22 0.7875384923E+00
|
|
23 -0.6164887546E+00
|
|
24 -0.1006222628E-14
|
|
25 -0.6769989669E-01
|
|
26 0.1286997744E+00
|
|
27 -0.6099983518E-01
|
|
28 0.6124466281E-01
|
|
29 0.1857562560E-15
|
|
30 0.6416479730E-15
|
|
31 0.1309368578E-01
|
|
32 0.3324834944E-01
|
|
33 -0.1348298622E+01
|
|
34 -0.4451304034E-02
|
|
35 -0.5971132057E-01
|
|
36 -0.4560010493E-15
|
|
37 -0.4851018730E+00
|
|
38 -0.4146566746E+00
|
|
39 0.3066251032E-15
|
|
40 0.1296293824E-01
|
|
41 -0.4799759192E-01
|
|
42 0.3503447403E-01
|
|
43 0.5300066683E-01
|
|
44 0.2946013354E-15
|
|
45 0.4236097359E-16
|
|
46 -0.1308848418E-01
|
|
47 -0.3322581783E-01
|
|
48 0.1348216913E+01
|
|
49 0.4950378320E-01
|
|
50 0.3371601740E-01
|
|
51 -0.7455582951E-15
|
|
52 0.1165352660E+00
|
|
53 0.6274486130E+00
|
|
54 0.1529809404E-14
|
|
55 0.7252110774E-01
|
|
56 -0.3748487283E-01
|
|
57 -0.3503632833E-01
|
|
58 0.3983675611E-02
|
|
59 0.4258594204E-15
|
|
60 0.3540468467E-16
|
|
61 0.6730967887E-01
|
|
62 0.1939911765E+00
|
|
63 -0.1877260029E+01
|
|
64 -0.2849727925E-01
|
|
65 -0.6116872351E-01
|
|
66 -0.5408983053E-15
|
|
67 0.9275956321E+00
|
|
68 -0.3738049655E+00
|
|
69 -0.3117350623E-15
|
|
70 -0.3367542914E-01
|
|
71 -0.2734458962E-01
|
|
72 0.6101964234E-01
|
|
73 -0.1288224197E+00
|
|
74 0.2208937842E-15
|
|
75 0.6214768728E-15
|
|
76 0.9373083958E-01
|
|
77 0.9588289755E+00
|
|
78 0.2659812746E+01
|
|
79 -0.1403027239E+01
|
|
80 0.9012694516E+00
|
|
81 0.2073896937E-15
|
|
82 -0.1170027401E+01
|
|
83 -0.7297211785E+00
|
|
84 0.3178277049E-15
|
|
85 0.3110826769E+00
|
|
86 -0.5278148214E-01
|
|
87 -0.2583008145E+00
|
|
88 -0.5796991008E+00
|
|
89 0.1022466799E-14
|
|
90 -0.6076850991E-15
|
|
91 0.5261796444E-01
|
|
92 0.1575191949E+00
|
|
93 -0.2817474530E-01
|
|
94 -0.1892630529E-01
|
|
95 -0.9719753815E-15
|
|
96 -0.3776497821E-01
|
|
97 -0.1044018682E+00
|
|
98 0.3700399470E-02
|
|
99 0.1000786052E-01
|
|
100 -0.1928982624E-15
|
|
101 0.3778302183E-01
|
|
102 0.1044184791E+00
|
|
103 -0.6818070262E-02
|
|
104 -0.8196765188E-02
|
|
105 -0.2097468080E-15
|
|
106 -0.5258915765E-01
|
|
107 -0.1574798168E+00
|
|
108 0.2293406648E-02
|
|
109 0.3387745916E-01
|
|
110 0.2596385878E-15
|
|
111 0.2220138374E+00
|
|
112 0.2862786804E+00
|
|
113 -0.1225779592E-01
|
|
114 0.2479506515E-01
|
|
115 -0.8009245499E-15
|
|
116 -0.2220374269E+00
|
|
117 -0.2862707567E+00
|
|
118 -0.2761521548E-01
|
|
119 -0.1775549930E-02
|
|
120 0.6649426800E-15
|
|
Sym= 1
|
|
Ene= 1.57135524836250
|
|
Spin= Alpha
|
|
Occup= 7.591928494035550E-004
|
|
1 0.4681007252E-01
|
|
2 0.1425545006E+00
|
|
3 -0.3825880656E+01
|
|
4 -0.6740649493E-01
|
|
5 0.7988217070E-01
|
|
6 0.3574170759E-15
|
|
7 -0.6338981233E-01
|
|
8 0.1769860449E+01
|
|
9 0.4052048860E-16
|
|
10 0.6372382823E-01
|
|
11 -0.1033201068E+00
|
|
12 0.3959638603E-01
|
|
13 0.1115817525E-01
|
|
14 -0.7198832615E-16
|
|
15 -0.3388223363E-15
|
|
16 -0.1133412870E+00
|
|
17 -0.3732062904E+00
|
|
18 0.3275961209E+01
|
|
19 0.1283986911E-02
|
|
20 -0.7647136300E-03
|
|
21 -0.5259714048E-15
|
|
22 0.1343386467E+01
|
|
23 -0.7754876905E+00
|
|
24 0.3624572153E-15
|
|
25 0.6494560573E-01
|
|
26 0.1969786347E-01
|
|
27 -0.8464354173E-01
|
|
28 -0.4525741583E-01
|
|
29 -0.4415283817E-15
|
|
30 -0.1340932517E-15
|
|
31 0.4682055283E-01
|
|
32 0.1426041678E+00
|
|
33 -0.3825812235E+01
|
|
34 -0.1028717586E+00
|
|
35 0.1841898213E-01
|
|
36 -0.2453934215E-15
|
|
37 -0.1564520559E+01
|
|
38 -0.8299611421E+00
|
|
39 0.5583725656E-15
|
|
40 -0.6993077139E-01
|
|
41 0.3032225158E-01
|
|
42 0.3960772181E-01
|
|
43 -0.7794177084E-01
|
|
44 -0.3308700729E-15
|
|
45 0.3855505229E-15
|
|
46 -0.2116286209E+00
|
|
47 -0.5999570704E+00
|
|
48 0.7409455242E+01
|
|
49 0.2716260498E+00
|
|
50 0.1995737858E+00
|
|
51 0.6272241535E-15
|
|
52 0.4543267822E+00
|
|
53 0.3534301809E+01
|
|
54 -0.4181407430E-15
|
|
55 -0.2583095437E+00
|
|
56 0.5223909938E+00
|
|
57 -0.2640817430E+00
|
|
58 0.8199256066E-01
|
|
59 0.3083658335E-15
|
|
60 -0.1115858773E-15
|
|
61 0.8738421076E+00
|
|
62 0.3314003709E+01
|
|
63 -0.1211289411E+02
|
|
64 -0.6818390431E+00
|
|
65 0.3936662130E+00
|
|
66 -0.6501892038E-15
|
|
67 0.5269063813E+01
|
|
68 -0.3042071253E+01
|
|
69 0.1200047375E-14
|
|
70 -0.8706945886E+00
|
|
71 0.2070075059E-01
|
|
72 0.8499932645E+00
|
|
73 0.8913832475E+00
|
|
74 0.3916664055E-16
|
|
75 0.2099362516E-15
|
|
76 -0.2116288460E+00
|
|
77 -0.5999416985E+00
|
|
78 0.7409349269E+01
|
|
79 -0.3701770922E-01
|
|
80 -0.3350100137E+00
|
|
81 0.4121603725E-16
|
|
82 -0.2833681333E+01
|
|
83 -0.2160650191E+01
|
|
84 -0.8788756661E-15
|
|
85 0.2657302275E+00
|
|
86 -0.1654960258E-02
|
|
87 -0.2640755320E+00
|
|
88 0.4313353993E+00
|
|
89 0.2561509072E-15
|
|
90 0.2576522138E-15
|
|
91 -0.5456082252E-01
|
|
92 0.3459241476E+00
|
|
93 -0.5698591774E-01
|
|
94 0.3288389918E-01
|
|
95 -0.2807524634E-15
|
|
96 0.7688468976E-01
|
|
97 -0.3690309924E+00
|
|
98 0.7165267312E-01
|
|
99 0.3475063036E-01
|
|
100 -0.2695490789E-15
|
|
101 -0.4594309393E+00
|
|
102 0.1018317206E+01
|
|
103 -0.1706490542E-01
|
|
104 -0.2520946564E+00
|
|
105 -0.9180855395E-16
|
|
106 0.1058824100E+01
|
|
107 -0.1927871098E+01
|
|
108 -0.4731168786E+00
|
|
109 0.2731540959E+00
|
|
110 -0.3060234200E-15
|
|
111 -0.4594088472E+00
|
|
112 0.1018337611E+01
|
|
113 0.2097780933E+00
|
|
114 0.1408417944E+00
|
|
115 0.2880468756E-15
|
|
116 0.7692293048E-01
|
|
117 -0.3690433074E+00
|
|
118 0.5737159959E-02
|
|
119 -0.7943154412E-01
|
|
120 0.1309134112E-15
|
|
Sym= 1
|
|
Ene= 1.02622403953567
|
|
Spin= Alpha
|
|
Occup= 7.588985904184390E-004
|
|
1 -0.8554826851E-02
|
|
2 -0.5046823275E-01
|
|
3 -0.6280674179E+00
|
|
4 -0.9553659990E-01
|
|
5 0.2135035535E-01
|
|
6 -0.6943688437E-16
|
|
7 0.1133231187E+01
|
|
8 0.6570858929E+00
|
|
9 0.5065487345E-15
|
|
10 -0.9392782218E-02
|
|
11 -0.3844503802E-02
|
|
12 0.1323741211E-01
|
|
13 0.1213165880E-02
|
|
14 0.9704043002E-16
|
|
15 -0.4655544199E-15
|
|
16 -0.2303799223E-01
|
|
17 -0.7654938798E-01
|
|
18 0.5355596612E+00
|
|
19 0.5138559772E-02
|
|
20 0.2945592710E-01
|
|
21 -0.5737448552E-15
|
|
22 0.8310123416E+00
|
|
23 0.6736406525E+00
|
|
24 0.3567127066E-15
|
|
25 0.1307432724E-01
|
|
26 0.1066985471E-01
|
|
27 -0.2374402100E-01
|
|
28 -0.3898471304E-02
|
|
29 -0.5175793046E-15
|
|
30 0.9566266066E-16
|
|
31 0.4314156244E-01
|
|
32 0.1718200995E+00
|
|
33 -0.1814997547E+01
|
|
34 0.4310767864E-01
|
|
35 -0.1019068992E+00
|
|
36 0.2280455438E-15
|
|
37 -0.8653169251E+00
|
|
38 0.1404136628E+01
|
|
39 0.3662174542E-15
|
|
40 0.3176758830E-01
|
|
41 -0.1557580058E-01
|
|
42 -0.1619146257E-01
|
|
43 -0.2082002297E-01
|
|
44 0.3116231613E-15
|
|
45 0.6334344280E-15
|
|
46 0.1052823700E+00
|
|
47 0.2962675182E+00
|
|
48 -0.2547752836E+01
|
|
49 -0.1465977440E+00
|
|
50 -0.1288803130E+00
|
|
51 0.5817315024E-15
|
|
52 -0.3822680093E+01
|
|
53 0.9585248431E+00
|
|
54 -0.1235027805E-15
|
|
55 -0.1978289279E+00
|
|
56 0.8851465956E-01
|
|
57 0.1093144680E+00
|
|
58 0.7137539341E-01
|
|
59 0.3331827499E-15
|
|
60 -0.5033314222E-15
|
|
61 -0.2230193636E+00
|
|
62 -0.9778574103E+00
|
|
63 0.1212739012E+01
|
|
64 -0.1444536146E+00
|
|
65 0.5597984335E+00
|
|
66 -0.7290965700E-15
|
|
67 -0.5722025334E+00
|
|
68 -0.6874555431E+01
|
|
69 0.1112018472E-15
|
|
70 0.1976894195E+00
|
|
71 -0.8471104287E-01
|
|
72 -0.1129780990E+00
|
|
73 0.2080820227E-01
|
|
74 0.1178143707E-15
|
|
75 -0.1362698059E-15
|
|
76 -0.1620545713E+00
|
|
77 -0.5370570850E+00
|
|
78 0.5218772765E+01
|
|
79 0.7743431326E-02
|
|
80 -0.1614884407E+00
|
|
81 -0.1081388289E-15
|
|
82 0.1609892776E+00
|
|
83 -0.2959498222E+01
|
|
84 0.2705408967E-15
|
|
85 0.3608597598E-01
|
|
86 0.6749868108E-01
|
|
87 -0.1035844494E+00
|
|
88 0.7938604613E-02
|
|
89 0.1902028118E-15
|
|
90 0.9896107967E-16
|
|
91 0.1974442343E-01
|
|
92 0.7359667247E-01
|
|
93 -0.3058107210E-01
|
|
94 -0.2270420639E-01
|
|
95 -0.2261639557E-15
|
|
96 0.1362419648E+00
|
|
97 -0.6538251409E-01
|
|
98 0.5953243648E-02
|
|
99 -0.3748021845E-01
|
|
100 0.4149864180E-15
|
|
101 0.4404275656E+00
|
|
102 0.4429823085E-01
|
|
103 0.1153925054E+00
|
|
104 -0.7229353765E-01
|
|
105 0.5942638111E-16
|
|
106 -0.1845825019E+01
|
|
107 0.2162427821E-01
|
|
108 0.2451461544E+00
|
|
109 0.3053398248E+00
|
|
110 -0.1704058286E-15
|
|
111 -0.2183482695E+00
|
|
112 0.4670051590E+00
|
|
113 -0.1268389196E-01
|
|
114 0.7215087755E-01
|
|
115 0.1340548083E-15
|
|
116 -0.6100722834E-01
|
|
117 -0.8767222017E-01
|
|
118 -0.1881556530E-01
|
|
119 -0.2672918918E-01
|
|
120 0.3454874385E-15
|
|
Sym= 1
|
|
Ene= 1.02527919382482
|
|
Spin= Alpha
|
|
Occup= 6.725975551359210E-004
|
|
1 -0.2304611881E-01
|
|
2 -0.7657917369E-01
|
|
3 0.5356521258E+00
|
|
4 -0.2808533944E-01
|
|
5 0.1027984274E-01
|
|
6 0.8158416956E-15
|
|
7 -0.9988286250E+00
|
|
8 -0.3829565519E+00
|
|
9 -0.1285519586E-14
|
|
10 0.8350723322E-02
|
|
11 0.1539362069E-01
|
|
12 -0.2374467033E-01
|
|
13 -0.7473935370E-03
|
|
14 0.1132550131E-15
|
|
15 -0.7096563473E-15
|
|
16 -0.8556395417E-02
|
|
17 -0.5048315025E-01
|
|
18 -0.6281585860E+00
|
|
19 0.2929348219E-01
|
|
20 0.9339241003E-01
|
|
21 -0.9566375730E-15
|
|
22 -0.1135690369E+01
|
|
23 -0.6527622171E+00
|
|
24 0.1377035648E-14
|
|
25 -0.4334568935E-02
|
|
26 -0.8909898297E-02
|
|
27 0.1324432092E-01
|
|
28 -0.2144601075E-02
|
|
29 -0.1352317011E-15
|
|
30 0.5446625619E-16
|
|
31 -0.1620532595E+00
|
|
32 -0.5370385750E+00
|
|
33 0.5218811916E+01
|
|
34 0.1359776823E+00
|
|
35 -0.8744512976E-01
|
|
36 0.1001386211E-14
|
|
37 0.2482473721E+01
|
|
38 -0.1619068926E+01
|
|
39 -0.1424440492E-14
|
|
40 0.6559328643E-01
|
|
41 0.3798708620E-01
|
|
42 -0.1035805278E+00
|
|
43 -0.1171783723E-01
|
|
44 0.3551727449E-15
|
|
45 0.1096060680E-14
|
|
46 -0.2230293429E+00
|
|
47 -0.9779001530E+00
|
|
48 0.1212822838E+01
|
|
49 -0.4125956033E+00
|
|
50 0.4049780978E+00
|
|
51 0.6308477041E-15
|
|
52 0.6239583232E+01
|
|
53 -0.2941800925E+01
|
|
54 0.1702239122E-15
|
|
55 0.1497290921E-02
|
|
56 0.1114848899E+00
|
|
57 -0.1129825794E+00
|
|
58 0.1515812212E+00
|
|
59 0.3303777204E-15
|
|
60 -0.4959515846E-15
|
|
61 0.1052747649E+00
|
|
62 0.2962419622E+00
|
|
63 -0.2547570361E+01
|
|
64 0.1848979159E+00
|
|
65 0.6250900545E-01
|
|
66 0.1081100157E-15
|
|
67 0.1081203894E+01
|
|
68 0.3789867614E+01
|
|
69 -0.7598542986E-15
|
|
70 0.7048682718E-01
|
|
71 -0.1797947035E+00
|
|
72 0.1093076258E+00
|
|
73 -0.1074832973E+00
|
|
74 -0.7030675989E-15
|
|
75 0.2688740950E-15
|
|
76 0.4314841297E-01
|
|
77 0.1718332065E+00
|
|
78 -0.1815206217E+01
|
|
79 0.6669773657E-01
|
|
80 -0.8831149224E-01
|
|
81 -0.7314512126E-16
|
|
82 -0.7833052983E+00
|
|
83 0.1451491543E+01
|
|
84 -0.4411517667E-15
|
|
85 -0.1936481398E-01
|
|
86 0.3555072589E-01
|
|
87 -0.1618593918E-01
|
|
88 0.1325592170E-01
|
|
89 -0.6049835593E-15
|
|
90 -0.5204129765E-15
|
|
91 -0.6098132658E-01
|
|
92 -0.8771564975E-01
|
|
93 0.3256188902E-01
|
|
94 0.2925068754E-02
|
|
95 -0.3171024921E-15
|
|
96 -0.2183520531E+00
|
|
97 0.4669970397E+00
|
|
98 -0.5614484401E-01
|
|
99 0.4705594879E-01
|
|
100 0.6627286375E-15
|
|
101 -0.1845814760E+01
|
|
102 0.2157537009E-01
|
|
103 -0.3869769156E+00
|
|
104 -0.5962875790E-01
|
|
105 0.4358257658E-15
|
|
106 0.4404008023E+00
|
|
107 0.4431518910E-01
|
|
108 0.4908590059E-02
|
|
109 -0.1360891626E+00
|
|
110 -0.1430104244E-15
|
|
111 0.1362446591E+00
|
|
112 -0.6539460750E-01
|
|
113 0.2947611551E-01
|
|
114 -0.2389530787E-01
|
|
115 0.1017293576E-14
|
|
116 0.1978824156E-01
|
|
117 0.7360629117E-01
|
|
118 0.3494642342E-01
|
|
119 0.1512653933E-01
|
|
120 0.3110609276E-15
|
|
Sym= 1
|
|
Ene= 1.02540863045426
|
|
Spin= Alpha
|
|
Occup= 6.420619300391240E-004
|
|
1 0.2230165786E+00
|
|
2 0.9778494695E+00
|
|
3 -0.1212622411E+01
|
|
4 -0.4125855636E+00
|
|
5 0.4049643393E+00
|
|
6 -0.5076790320E-15
|
|
7 0.6239694639E+01
|
|
8 -0.2941776684E+01
|
|
9 0.1283659982E-15
|
|
10 -0.1504859539E-02
|
|
11 -0.1114768384E+00
|
|
12 0.1129820966E+00
|
|
13 -0.1515888095E+00
|
|
14 0.1469163543E-15
|
|
15 -0.6241106035E-15
|
|
16 -0.1052699474E+00
|
|
17 -0.2962203853E+00
|
|
18 0.2547602357E+01
|
|
19 0.1849169710E+00
|
|
20 0.6249445021E-01
|
|
21 0.3896455646E-15
|
|
22 0.1081204043E+01
|
|
23 0.3789911643E+01
|
|
24 -0.5738157942E-15
|
|
25 -0.7049342801E-01
|
|
26 0.1797981890E+00
|
|
27 -0.1093045105E+00
|
|
28 0.1074869190E+00
|
|
29 -0.3952887634E-15
|
|
30 0.1516375132E-15
|
|
31 -0.4314997048E-01
|
|
32 -0.1718410781E+00
|
|
33 0.1815119010E+01
|
|
34 0.6669019900E-01
|
|
35 -0.8831228724E-01
|
|
36 0.9908848541E-15
|
|
37 -0.7833784800E+00
|
|
38 0.1451500277E+01
|
|
39 -0.6368531182E-15
|
|
40 0.1936377974E-01
|
|
41 -0.3555718744E-01
|
|
42 0.1619343497E-01
|
|
43 -0.1325830618E-01
|
|
44 0.9247252630E-15
|
|
45 0.6323858723E-15
|
|
46 0.2303571217E-01
|
|
47 0.7653643468E-01
|
|
48 -0.5355659961E+00
|
|
49 -0.2808701303E-01
|
|
50 0.1027354859E-01
|
|
51 0.4462284108E-15
|
|
52 -0.9989081527E+00
|
|
53 -0.3828525201E+00
|
|
54 0.1564707282E-15
|
|
55 -0.8344284397E-02
|
|
56 -0.1539174467E-01
|
|
57 0.2373635540E-01
|
|
58 0.7305490662E-03
|
|
59 0.3597309497E-15
|
|
60 -0.6348622101E-15
|
|
61 0.8561901899E-02
|
|
62 0.5050965526E-01
|
|
63 0.6280667641E+00
|
|
64 0.2928973105E-01
|
|
65 0.9339999706E-01
|
|
66 -0.2340871710E-15
|
|
67 -0.1135733044E+01
|
|
68 -0.6528250221E+00
|
|
69 -0.8118483158E-15
|
|
70 0.4323455642E-02
|
|
71 0.8916604650E-02
|
|
72 -0.1323991399E-01
|
|
73 0.2161518189E-02
|
|
74 -0.2705592609E-15
|
|
75 -0.2549686934E-15
|
|
76 0.1620581887E+00
|
|
77 0.5370536415E+00
|
|
78 -0.5218904091E+01
|
|
79 0.1359690159E+00
|
|
80 -0.8744504702E-01
|
|
81 0.1560178405E-15
|
|
82 0.2482570574E+01
|
|
83 -0.1619166292E+01
|
|
84 0.2130011594E-15
|
|
85 -0.6559821148E-01
|
|
86 -0.3798972754E-01
|
|
87 0.1035880942E+00
|
|
88 0.1172148147E-01
|
|
89 0.2458039704E-15
|
|
90 -0.1364505084E-15
|
|
91 -0.4403955357E+00
|
|
92 -0.4432645634E-01
|
|
93 0.4910033976E-02
|
|
94 -0.1360992006E+00
|
|
95 -0.6102945078E-15
|
|
96 -0.1362623693E+00
|
|
97 0.6538687148E-01
|
|
98 0.2948352579E-01
|
|
99 -0.2389883925E-01
|
|
100 0.1265762059E-14
|
|
101 -0.1974820843E-01
|
|
102 -0.7359622865E-01
|
|
103 0.3494896672E-01
|
|
104 0.1512945849E-01
|
|
105 -0.1511938417E-16
|
|
106 0.6099547698E-01
|
|
107 0.8773836790E-01
|
|
108 0.3255076179E-01
|
|
109 0.2929506800E-02
|
|
110 -0.2542470361E-15
|
|
111 0.2183787948E+00
|
|
112 -0.4670318493E+00
|
|
113 -0.5615636968E-01
|
|
114 0.4705993458E-01
|
|
115 0.2137361544E-15
|
|
116 0.1845802560E+01
|
|
117 -0.2162075766E-01
|
|
118 -0.3869952960E+00
|
|
119 -0.5961723650E-01
|
|
120 0.5289936572E-15
|
|
Sym= 1
|
|
Ene= 1.81315362264859
|
|
Spin= Alpha
|
|
Occup= 5.915050331806780E-004
|
|
1 -0.1030045692E-01
|
|
2 -0.2926263389E-01
|
|
3 0.1983281656E-01
|
|
4 -0.7222147293E-02
|
|
5 -0.4229135562E-02
|
|
6 -0.2289660086E-15
|
|
7 -0.6338715727E-02
|
|
8 -0.1864535824E-01
|
|
9 0.6482045767E-15
|
|
10 -0.4096763088E-01
|
|
11 0.4243455286E-01
|
|
12 -0.1466504719E-02
|
|
13 -0.4975005807E-02
|
|
14 0.1653768612E-15
|
|
15 -0.2083833809E-15
|
|
16 0.6919349262E-03
|
|
17 0.5861199522E-02
|
|
18 -0.1467618701E-01
|
|
19 0.1344461208E-02
|
|
20 -0.7822596674E-03
|
|
21 -0.5244417883E-15
|
|
22 0.8732530083E-02
|
|
23 -0.5170246038E-02
|
|
24 0.7989847440E-17
|
|
25 -0.8962992468E-02
|
|
26 0.1426904883E-01
|
|
27 -0.5306171602E-02
|
|
28 0.2322089872E-01
|
|
29 -0.5544847436E-15
|
|
30 0.6561809890E-16
|
|
31 -0.1030035644E-01
|
|
32 -0.2926419141E-01
|
|
33 0.1976333345E-01
|
|
34 0.5031961030E-04
|
|
35 0.8363488331E-02
|
|
36 0.1469980206E-15
|
|
37 0.1307836452E-01
|
|
38 0.1460476032E-01
|
|
39 0.7959831036E-15
|
|
40 0.2531505020E-01
|
|
41 -0.2385196497E-01
|
|
42 -0.1462492308E-02
|
|
43 0.3919609835E-01
|
|
44 -0.7808649467E-15
|
|
45 0.3225629560E-15
|
|
46 0.4955563582E-01
|
|
47 0.1602846084E+00
|
|
48 -0.4669659820E-01
|
|
49 0.8608214187E-01
|
|
50 0.4157633619E-01
|
|
51 -0.5406479414E-15
|
|
52 -0.5567632946E-01
|
|
53 0.2578840014E-01
|
|
54 0.7252303195E-15
|
|
55 0.9917526235E-01
|
|
56 -0.1178863123E+00
|
|
57 0.1871134686E-01
|
|
58 -0.2070834438E-01
|
|
59 0.2238297941E-15
|
|
60 -0.4354956687E-15
|
|
61 0.4071888830E+00
|
|
62 0.2142476807E+01
|
|
63 -0.1157285906E+01
|
|
64 0.1721325547E+01
|
|
65 -0.9938339981E+00
|
|
66 -0.1173060607E-14
|
|
67 -0.5130932602E+00
|
|
68 0.2964357005E+00
|
|
69 0.9293304954E-15
|
|
70 0.3864408506E+00
|
|
71 -0.2296956822E+00
|
|
72 -0.1567450487E+00
|
|
73 -0.6162975256E+00
|
|
74 0.4934173464E-15
|
|
75 -0.1695540651E-15
|
|
76 0.4955509093E-01
|
|
77 0.1602763099E+00
|
|
78 -0.4682738416E-01
|
|
79 0.7023549506E-02
|
|
80 -0.9531580497E-01
|
|
81 -0.5034752562E-15
|
|
82 -0.5017168724E-01
|
|
83 0.3561514545E-01
|
|
84 0.6554489055E-15
|
|
85 -0.4807288501E-01
|
|
86 0.2935525482E-01
|
|
87 0.1871814334E-01
|
|
88 -0.1189211482E+00
|
|
89 0.3483147229E-15
|
|
90 0.6744461054E-15
|
|
91 0.2460283336E-01
|
|
92 -0.7528797068E-02
|
|
93 0.4809387809E-02
|
|
94 -0.2780851319E-02
|
|
95 0.1259492974E-15
|
|
96 -0.4149259023E-01
|
|
97 0.2817105584E-01
|
|
98 -0.9039494953E-02
|
|
99 -0.9449910090E-02
|
|
100 -0.3583189043E-15
|
|
101 0.9885819184E-01
|
|
102 -0.4362805285E-01
|
|
103 -0.1542709911E-01
|
|
104 0.2945140157E-01
|
|
105 -0.3664984706E-15
|
|
106 -0.2928307910E+01
|
|
107 0.1368775638E+01
|
|
108 0.8571596089E+00
|
|
109 -0.4948162116E+00
|
|
110 -0.8945811233E-16
|
|
111 0.9883182702E-01
|
|
112 -0.4368182323E-01
|
|
113 -0.3322451864E-01
|
|
114 -0.1365047875E-02
|
|
115 -0.4920978921E-15
|
|
116 -0.4151849777E-01
|
|
117 0.2817983993E-01
|
|
118 0.3665893672E-02
|
|
119 0.1257662950E-01
|
|
120 0.2221033449E-15
|
|
Sym= 1
|
|
Ene= 1.81473064482420
|
|
Spin= Alpha
|
|
Occup= 5.912673996825670E-004
|
|
1 0.4955655143E-01
|
|
2 0.1602800038E+00
|
|
3 -0.4695975086E-01
|
|
4 0.8607066725E-01
|
|
5 -0.4155083031E-01
|
|
6 0.2833969134E-15
|
|
7 -0.5582677985E-01
|
|
8 -0.2572731359E-01
|
|
9 0.5270622299E-15
|
|
10 0.9918266293E-01
|
|
11 -0.1179034957E+00
|
|
12 0.1872113011E-01
|
|
13 0.2074411225E-01
|
|
14 0.5144532926E-15
|
|
15 0.1909921411E-16
|
|
16 -0.1030884776E-01
|
|
17 -0.2929255964E-01
|
|
18 0.1984136543E-01
|
|
19 0.6476789494E-04
|
|
20 -0.8375187424E-02
|
|
21 0.1430010119E-15
|
|
22 0.1306582434E-01
|
|
23 -0.1469056741E-01
|
|
24 -0.5186905378E-15
|
|
25 0.2531819022E-01
|
|
26 -0.2384635607E-01
|
|
27 -0.1471323145E-02
|
|
28 -0.3919574481E-01
|
|
29 -0.1974829839E-15
|
|
30 0.2916006086E-15
|
|
31 0.6880435518E-03
|
|
32 0.5849887546E-02
|
|
33 -0.1467652924E-01
|
|
34 0.1333316023E-02
|
|
35 0.7731049860E-03
|
|
36 0.1125409226E-14
|
|
37 0.8779659043E-02
|
|
38 0.5107500539E-02
|
|
39 -0.8617497216E-15
|
|
40 -0.8960316238E-02
|
|
41 0.1426269169E-01
|
|
42 -0.5303331519E-02
|
|
43 -0.2321687292E-01
|
|
44 -0.2648940654E-15
|
|
45 0.1502931942E-16
|
|
46 -0.1030207559E-01
|
|
47 -0.2926140531E-01
|
|
48 0.1991345408E-01
|
|
49 -0.7200508354E-02
|
|
50 0.4233227506E-02
|
|
51 -0.7456747170E-16
|
|
52 -0.6218724491E-02
|
|
53 0.1859625215E-01
|
|
54 0.1311923607E-14
|
|
55 -0.4094898851E-01
|
|
56 0.4242328341E-01
|
|
57 -0.1473878825E-02
|
|
58 0.4988006243E-02
|
|
59 -0.4562672805E-15
|
|
60 -0.2614630604E-15
|
|
61 0.4955538654E-01
|
|
62 0.1602839595E+00
|
|
63 -0.4658069787E-01
|
|
64 0.7041830541E-02
|
|
65 0.9535712517E-01
|
|
66 0.5815036647E-15
|
|
67 -0.5009805729E-01
|
|
68 -0.3532700016E-01
|
|
69 -0.1186136848E-14
|
|
70 -0.4807199923E-01
|
|
71 0.2937609194E-01
|
|
72 0.1869618339E-01
|
|
73 0.1188822729E+00
|
|
74 0.2038690994E-15
|
|
75 -0.9281064867E-16
|
|
76 0.4072025884E+00
|
|
77 0.2142522727E+01
|
|
78 -0.1157475636E+01
|
|
79 0.1721366055E+01
|
|
80 0.9937799189E+00
|
|
81 -0.6904450534E-15
|
|
82 -0.5133162576E+00
|
|
83 -0.2960909933E+00
|
|
84 0.9290471766E-15
|
|
85 0.3865621364E+00
|
|
86 -0.2298252219E+00
|
|
87 -0.1567377908E+00
|
|
88 0.6162109014E+00
|
|
89 0.3374987788E-15
|
|
90 -0.1745328365E-15
|
|
91 -0.4148399420E-01
|
|
92 0.2817240452E-01
|
|
93 -0.9046890102E-02
|
|
94 0.9445364081E-02
|
|
95 -0.4444579430E-16
|
|
96 0.2458882843E-01
|
|
97 -0.7517146562E-02
|
|
98 0.4822476868E-02
|
|
99 0.2776305981E-02
|
|
100 -0.3247225077E-15
|
|
101 -0.4153874168E-01
|
|
102 0.2817814834E-01
|
|
103 0.3668317533E-02
|
|
104 -0.1257067042E-01
|
|
105 -0.8879778460E-15
|
|
106 0.9879958050E-01
|
|
107 -0.4362376521E-01
|
|
108 -0.3322852372E-01
|
|
109 0.1356993160E-02
|
|
110 -0.9003775727E-15
|
|
111 -0.2928265573E+01
|
|
112 0.1368778034E+01
|
|
113 0.8570962909E+00
|
|
114 0.4949047572E+00
|
|
115 -0.7287048221E-15
|
|
116 0.9886660102E-01
|
|
117 -0.4365556539E-01
|
|
118 -0.1543710610E-01
|
|
119 -0.2945751307E-01
|
|
120 -0.1888665854E-15
|
|
Sym= 1
|
|
Ene= 1.62790974110166
|
|
Spin= Alpha
|
|
Occup= 5.773154252542090E-004
|
|
1 0.6931307541E+00
|
|
2 0.2831092178E+01
|
|
3 -0.7974508520E+01
|
|
4 -0.1051171581E-04
|
|
5 -0.2977349168E+00
|
|
6 0.5117410671E-15
|
|
7 0.8146022486E-04
|
|
8 0.4457734929E+01
|
|
9 -0.5901952004E-15
|
|
10 -0.8341316321E+00
|
|
11 0.1188661190E+01
|
|
12 -0.3545295401E+00
|
|
13 0.1389345068E-04
|
|
14 0.4279124111E-15
|
|
15 0.2211684609E-16
|
|
16 -0.1259677526E+00
|
|
17 -0.4293963470E+00
|
|
18 0.5057806849E+01
|
|
19 0.1203577258E+00
|
|
20 0.3113427109E+00
|
|
21 -0.2413678386E-15
|
|
22 0.2342496731E+01
|
|
23 -0.1166021499E+01
|
|
24 0.4843448635E-15
|
|
25 -0.1529865989E+00
|
|
26 0.2241387647E+00
|
|
27 -0.7115244317E-01
|
|
28 0.1812281214E+00
|
|
29 0.3482450354E-15
|
|
30 0.4615995488E-15
|
|
31 0.1378882379E-01
|
|
32 0.6982417820E-02
|
|
33 -0.2808706790E+01
|
|
34 0.5833443174E-02
|
|
35 -0.1830703290E+00
|
|
36 0.1956432128E-15
|
|
37 -0.1151450827E+01
|
|
38 -0.6849362975E+00
|
|
39 -0.1881133119E-16
|
|
40 0.2769288200E-01
|
|
41 -0.7026430463E-01
|
|
42 0.4257139795E-01
|
|
43 0.1130725450E+00
|
|
44 -0.2266382926E-16
|
|
45 -0.1778104928E-15
|
|
46 -0.7269231586E-01
|
|
47 -0.2298437018E+00
|
|
48 0.2483701566E+01
|
|
49 -0.9178087465E-05
|
|
50 0.1640410960E-01
|
|
51 0.7812670729E-15
|
|
52 0.7130380035E-04
|
|
53 0.1228639142E+01
|
|
54 0.1879148317E-15
|
|
55 0.1039111423E+00
|
|
56 -0.2652560572E-01
|
|
57 -0.7738548203E-01
|
|
58 0.5034038498E-05
|
|
59 0.2157643104E-15
|
|
60 -0.4278003082E-15
|
|
61 0.1378027815E-01
|
|
62 0.6950685842E-02
|
|
63 -0.2808815693E+01
|
|
64 -0.5834254686E-02
|
|
65 -0.1830716124E+00
|
|
66 0.8049468803E-15
|
|
67 0.1151458226E+01
|
|
68 -0.6848735885E+00
|
|
69 -0.5659711058E-15
|
|
70 0.2767772594E-01
|
|
71 -0.7023814499E-01
|
|
72 0.4256036064E-01
|
|
73 -0.1130600561E+00
|
|
74 0.3159071255E-15
|
|
75 0.5039353984E-15
|
|
76 -0.1259732755E+00
|
|
77 -0.4294164685E+00
|
|
78 0.5057692391E+01
|
|
79 -0.1203533783E+00
|
|
80 0.3113612340E+00
|
|
81 0.9838899468E-16
|
|
82 -0.2342520692E+01
|
|
83 -0.1166127931E+01
|
|
84 0.1846983405E-15
|
|
85 -0.1529678883E+00
|
|
86 0.2241200562E+00
|
|
87 -0.7115163008E-01
|
|
88 -0.1812120293E+00
|
|
89 0.4056962051E-15
|
|
90 -0.1150099235E-15
|
|
91 0.2667420879E+00
|
|
92 0.4360187667E+00
|
|
93 -0.5117822005E-01
|
|
94 -0.5557839143E-01
|
|
95 -0.8017114279E-15
|
|
96 -0.8612525697E-01
|
|
97 -0.2127014383E+00
|
|
98 0.4750722707E-02
|
|
99 0.2405796560E-01
|
|
100 -0.5179393547E-15
|
|
101 0.4902519382E-01
|
|
102 0.2311724711E+00
|
|
103 -0.3320779332E-06
|
|
104 -0.2696094775E-01
|
|
105 -0.5934459758E-15
|
|
106 -0.8609442278E-01
|
|
107 -0.2127038589E+00
|
|
108 -0.4750390251E-02
|
|
109 0.2406513005E-01
|
|
110 -0.7859043162E-15
|
|
111 0.2667585662E+00
|
|
112 0.4360343149E+00
|
|
113 0.5118021984E-01
|
|
114 -0.5557108362E-01
|
|
115 -0.4689218148E-15
|
|
116 -0.1486893609E+01
|
|
117 -0.3615849873E+00
|
|
118 -0.1232561391E-04
|
|
119 0.2471789641E+00
|
|
120 0.2001398726E-16
|
|
Sym= 1
|
|
Ene= 1.02753988565187
|
|
Spin= Alpha
|
|
Occup= 5.590090586428940E-004
|
|
1 -0.1620592770E+00
|
|
2 -0.5370747469E+00
|
|
3 0.5218767988E+01
|
|
4 -0.1437140183E+00
|
|
5 -0.7404125769E-01
|
|
6 0.1167823779E-15
|
|
7 -0.2643495338E+01
|
|
8 -0.1340251525E+01
|
|
9 -0.5012133532E-15
|
|
10 0.5371025644E-01
|
|
11 0.4988794750E-01
|
|
12 -0.1035981337E+00
|
|
13 0.1966901937E-01
|
|
14 0.2155539053E-15
|
|
15 0.1938868553E-15
|
|
16 -0.2230377156E+00
|
|
17 -0.9779268668E+00
|
|
18 0.1212943948E+01
|
|
19 0.5570081658E+00
|
|
20 0.1548170062E+00
|
|
21 -0.4268217289E-15
|
|
22 -0.5667376382E+01
|
|
23 -0.3932943451E+01
|
|
24 0.1135159358E-14
|
|
25 -0.2970586635E-01
|
|
26 0.1426882305E+00
|
|
27 -0.1129822406E+00
|
|
28 -0.1307927025E+00
|
|
29 0.2126251868E-15
|
|
30 -0.2343373220E-16
|
|
31 0.1052772625E+00
|
|
32 0.2962494792E+00
|
|
33 -0.2547783281E+01
|
|
34 -0.3831174906E-01
|
|
35 -0.1913816756E+00
|
|
36 0.4961944118E-15
|
|
37 0.2741432346E+01
|
|
38 -0.2831441132E+01
|
|
39 -0.1414859723E-14
|
|
40 -0.3661114183E-01
|
|
41 -0.7270083911E-01
|
|
42 0.1093120274E+00
|
|
43 0.1788807212E+00
|
|
44 0.2092716031E-15
|
|
45 -0.1688076728E-16
|
|
46 0.4314552408E-01
|
|
47 0.1718221368E+00
|
|
48 -0.1814978648E+01
|
|
49 -0.1098235828E+00
|
|
50 -0.1360032171E-01
|
|
51 -0.6282751164E-17
|
|
52 0.1648777451E+01
|
|
53 -0.4728702474E-01
|
|
54 0.1034135103E-14
|
|
55 0.1188089569E-01
|
|
56 0.4315743647E-02
|
|
57 -0.1619664244E-01
|
|
58 -0.3409167108E-01
|
|
59 -0.1187299630E-15
|
|
60 0.2739077626E-15
|
|
61 -0.2302888358E-01
|
|
62 -0.7651595167E-01
|
|
63 0.5354256908E+00
|
|
64 0.2294342422E-01
|
|
65 0.1919713615E-01
|
|
66 -0.4161419496E-15
|
|
67 0.1679311728E+00
|
|
68 0.1056507050E+01
|
|
69 -0.7112685295E-15
|
|
70 0.1418219929E-01
|
|
71 0.9551079820E-02
|
|
72 -0.2373332864E-01
|
|
73 -0.3152637586E-02
|
|
74 -0.1168151187E-15
|
|
75 -0.3043017261E-15
|
|
76 -0.8555490242E-02
|
|
77 -0.5047534911E-01
|
|
78 -0.6280283264E+00
|
|
79 0.6625425327E-01
|
|
80 -0.7206264750E-01
|
|
81 -0.4476429763E-16
|
|
82 0.2412739882E-02
|
|
83 0.1309950825E+01
|
|
84 0.4194822047E-15
|
|
85 -0.6133502921E-02
|
|
86 -0.7108229396E-02
|
|
87 0.1324183769E-01
|
|
88 0.3391580011E-02
|
|
89 0.4285054004E-15
|
|
90 -0.3505176805E-15
|
|
91 -0.1845766549E+01
|
|
92 0.2164736718E-01
|
|
93 0.1418714422E+00
|
|
94 0.3649525778E+00
|
|
95 -0.1656147586E-15
|
|
96 0.4403917434E+00
|
|
97 0.4427266052E-01
|
|
98 -0.1203184614E+00
|
|
99 0.6380336781E-01
|
|
100 0.5413915355E-15
|
|
101 0.1362657000E+00
|
|
102 -0.6539851575E-01
|
|
103 -0.3545244550E-01
|
|
104 -0.1359355339E-01
|
|
105 -0.1793574003E-15
|
|
106 0.1977427633E-01
|
|
107 0.7358133640E-01
|
|
108 -0.4378248571E-02
|
|
109 -0.3782817897E-01
|
|
110 -0.6434529986E-16
|
|
111 -0.6100867157E-01
|
|
112 -0.8768216487E-01
|
|
113 -0.1372985451E-01
|
|
114 -0.2965956507E-01
|
|
115 -0.2536790711E-15
|
|
116 -0.2183566744E+00
|
|
117 0.4669725364E+00
|
|
118 0.6882196438E-01
|
|
119 0.2508892072E-01
|
|
120 0.5229358504E-15
|
|
Sym= 1
|
|
Ene= 1.80738258089732
|
|
Spin= Alpha
|
|
Occup= 4.869942891818410E-004
|
|
1 -0.4250247013E-01
|
|
2 -0.1743058717E+00
|
|
3 0.4054256018E+00
|
|
4 -0.1017379754E+00
|
|
5 0.4687503101E-01
|
|
6 0.4695846690E-15
|
|
7 0.3410180165E+00
|
|
8 0.6377699831E-01
|
|
9 -0.2644950503E-15
|
|
10 0.3002295011E-01
|
|
11 -0.2356593349E-01
|
|
12 -0.6456523112E-02
|
|
13 0.7567634443E-01
|
|
14 0.1227036080E-15
|
|
15 0.1396457769E-15
|
|
16 -0.1394112172E-01
|
|
17 -0.4416100550E-01
|
|
18 0.1501805144E+00
|
|
19 -0.1196746352E-01
|
|
20 -0.1679061192E-01
|
|
21 -0.2222587517E-15
|
|
22 0.7388753873E-01
|
|
23 0.9491163805E-01
|
|
24 0.4333076129E-15
|
|
25 -0.3936541271E-02
|
|
26 0.3484991546E-02
|
|
27 0.4511572735E-03
|
|
28 -0.9868481708E-02
|
|
29 0.4051776384E-15
|
|
30 -0.1607319122E-15
|
|
31 0.1210414757E-02
|
|
32 0.4639470193E-02
|
|
33 -0.2027203410E-01
|
|
34 -0.3509755987E-03
|
|
35 0.7368704467E-03
|
|
36 0.2757783150E-15
|
|
37 -0.4718645965E-01
|
|
38 0.5468554792E-01
|
|
39 -0.1831257454E-15
|
|
40 0.4870306949E-02
|
|
41 -0.6194545844E-02
|
|
42 0.1324739599E-02
|
|
43 0.3373225311E-02
|
|
44 0.1933013638E-16
|
|
45 0.1253052590E-15
|
|
46 0.1584816464E-01
|
|
47 0.6143505464E-01
|
|
48 -0.1426429604E+00
|
|
49 0.3991057896E-01
|
|
50 0.1630542126E-01
|
|
51 -0.6921812565E-16
|
|
52 -0.1296773839E+00
|
|
53 -0.7158190769E-02
|
|
54 0.3841457495E-16
|
|
55 0.2264392664E-01
|
|
56 -0.2481121239E-01
|
|
57 0.2167726408E-02
|
|
58 0.7415852336E-02
|
|
59 0.5873273672E-16
|
|
60 -0.3314179704E-16
|
|
61 0.4030570676E-01
|
|
62 0.1544744284E+00
|
|
63 -0.4357224744E+00
|
|
64 -0.1706489163E-01
|
|
65 0.6337086872E-01
|
|
66 -0.2236058320E-15
|
|
67 -0.1813349200E+00
|
|
68 -0.2836035241E+00
|
|
69 0.2156811480E-15
|
|
70 -0.1704726835E-01
|
|
71 0.3640692959E-01
|
|
72 -0.1935956301E-01
|
|
73 -0.1111105403E+00
|
|
74 0.2328337834E-15
|
|
75 -0.3758324559E-15
|
|
76 -0.1565739150E+00
|
|
77 -0.5634227861E+00
|
|
78 0.2513561326E+00
|
|
79 -0.2512543468E+00
|
|
80 -0.2651783156E+00
|
|
81 0.6227417278E-15
|
|
82 0.3319559539E+00
|
|
83 -0.4757635898E+00
|
|
84 -0.8009433082E-15
|
|
85 0.1284360778E+00
|
|
86 -0.2183308392E+00
|
|
87 0.8989539381E-01
|
|
88 -0.2794535483E+00
|
|
89 0.1555823104E-15
|
|
90 0.6447456746E-15
|
|
91 -0.2082478196E-01
|
|
92 0.1193785206E-01
|
|
93 -0.2703451667E-02
|
|
94 -0.2228575745E-02
|
|
95 -0.3046668113E-16
|
|
96 -0.3825048070E-02
|
|
97 -0.1149776111E-02
|
|
98 0.1117871500E-02
|
|
99 -0.3905519732E-02
|
|
100 0.2599655681E-15
|
|
101 0.3081616922E-01
|
|
102 -0.1664148083E-01
|
|
103 0.2070735906E-02
|
|
104 0.6135169114E-02
|
|
105 -0.1954347195E-15
|
|
106 -0.3345813949E-01
|
|
107 0.3338008103E-01
|
|
108 0.4000739528E-01
|
|
109 0.6310433576E-02
|
|
110 -0.4813168730E-15
|
|
111 0.1610645636E+00
|
|
112 0.7493017844E-01
|
|
113 -0.1243577837E+01
|
|
114 0.3037194649E+00
|
|
115 -0.5797110332E-15
|
|
116 -0.4169922602E-01
|
|
117 -0.2348336127E-01
|
|
118 -0.2224466540E-01
|
|
119 -0.1203653329E-01
|
|
120 0.1662881783E-15
|
|
Sym= 1
|
|
Ene= 1.57106551345648
|
|
Spin= Alpha
|
|
Occup= 4.558855275243580E-004
|
|
1 -0.2116304591E+00
|
|
2 -0.5999554639E+00
|
|
3 0.7409383049E+01
|
|
4 -0.2716274919E+00
|
|
5 -0.1995678874E+00
|
|
6 0.4187541560E-15
|
|
7 -0.4544520773E+00
|
|
8 -0.3534302097E+01
|
|
9 -0.1724342604E-15
|
|
10 -0.2582953717E+00
|
|
11 0.5223807311E+00
|
|
12 -0.2640856523E+00
|
|
13 0.8199518381E-01
|
|
14 0.2568571351E-15
|
|
15 -0.2651669162E-15
|
|
16 0.8738283847E+00
|
|
17 0.3313937455E+01
|
|
18 -0.1211285343E+02
|
|
19 0.6817950503E+00
|
|
20 -0.3936619646E+00
|
|
21 0.3189857770E-15
|
|
22 -0.5269011142E+01
|
|
23 0.3041962887E+01
|
|
24 -0.5118916391E-15
|
|
25 -0.8707021187E+00
|
|
26 0.2069418389E-01
|
|
27 0.8500073613E+00
|
|
28 0.8914104451E+00
|
|
29 -0.2726463705E-15
|
|
30 -0.1362551137E-15
|
|
31 -0.2116220578E+00
|
|
32 -0.5999199654E+00
|
|
33 0.7409214554E+01
|
|
34 0.3702995797E-01
|
|
35 0.3350252133E+00
|
|
36 -0.4691071824E-16
|
|
37 0.2833596258E+01
|
|
38 0.2160611577E+01
|
|
39 0.3670167107E-15
|
|
40 0.2657246836E+00
|
|
41 -0.1647294306E-02
|
|
42 -0.2640776542E+00
|
|
43 0.4313730661E+00
|
|
44 -0.6937831722E-16
|
|
45 -0.6172618130E-16
|
|
46 0.4682191032E-01
|
|
47 0.1426011792E+00
|
|
48 -0.3825893937E+01
|
|
49 0.6737444076E-01
|
|
50 -0.7989799727E-01
|
|
51 0.3257044734E-15
|
|
52 0.6333680114E-01
|
|
53 -0.1769896202E+01
|
|
54 0.9179994022E-16
|
|
55 0.6372476047E-01
|
|
56 -0.1033204098E+00
|
|
57 0.3959575679E-01
|
|
58 0.1114384099E-01
|
|
59 -0.4371714887E-16
|
|
60 -0.1495732018E-16
|
|
61 -0.1133500421E+00
|
|
62 -0.3732323723E+00
|
|
63 0.3276103840E+01
|
|
64 -0.1318679376E-02
|
|
65 0.7449507291E-03
|
|
66 0.5065987570E-15
|
|
67 -0.1343382697E+01
|
|
68 0.7755509496E+00
|
|
69 -0.6774048843E-15
|
|
70 0.6495826765E-01
|
|
71 0.1969320531E-01
|
|
72 -0.8465154548E-01
|
|
73 -0.4525294405E-01
|
|
74 -0.2540491901E-16
|
|
75 0.4569581651E-15
|
|
76 0.4681186160E-01
|
|
77 0.1425691608E+00
|
|
78 -0.3825743411E+01
|
|
79 0.1028939899E+00
|
|
80 -0.1840282225E-01
|
|
81 -0.2869163858E-15
|
|
82 0.1564426519E+01
|
|
83 0.8300131984E+00
|
|
84 0.2558380647E-15
|
|
85 -0.6992652470E-01
|
|
86 0.3032688649E-01
|
|
87 0.3959884019E-01
|
|
88 -0.7794241904E-01
|
|
89 0.9993498085E-16
|
|
90 -0.6812939073E-16
|
|
91 0.1058855313E+01
|
|
92 -0.1927861469E+01
|
|
93 0.4731214591E+00
|
|
94 -0.2731410488E+00
|
|
95 -0.2477186080E-15
|
|
96 -0.4594469017E+00
|
|
97 0.1018321382E+01
|
|
98 -0.2097898753E+00
|
|
99 -0.1408377842E+00
|
|
100 -0.4489866333E-15
|
|
101 0.7688577168E-01
|
|
102 -0.3690401707E+00
|
|
103 -0.5723538493E-02
|
|
104 0.7943224009E-01
|
|
105 -0.3995311787E-15
|
|
106 -0.5455376591E-01
|
|
107 0.3459338293E+00
|
|
108 0.5696902209E-01
|
|
109 -0.3289010635E-01
|
|
110 -0.4668363337E-15
|
|
111 0.7688581945E-01
|
|
112 -0.3690128498E+00
|
|
113 -0.7165431248E-01
|
|
114 -0.3475052135E-01
|
|
115 -0.3423604090E-15
|
|
116 -0.4594268819E+00
|
|
117 0.1018332379E+01
|
|
118 0.1708547424E-01
|
|
119 0.2520887182E+00
|
|
120 -0.2355494572E-15
|
|
Sym= 1
|
|
Ene= 1.15680313752025
|
|
Spin= Alpha
|
|
Occup= 4.557752630373460E-004
|
|
1 0.1377604826E-01
|
|
2 0.6934460699E-02
|
|
3 -0.2808610072E+01
|
|
4 -0.1614551876E+00
|
|
5 0.8649079411E-01
|
|
6 0.8814665676E-16
|
|
7 -0.1744840421E-01
|
|
8 0.1339583632E+01
|
|
9 -0.8486899923E-16
|
|
10 -0.1305699626E+00
|
|
11 0.8799990194E-01
|
|
12 0.4257001157E-01
|
|
13 -0.7574862351E-02
|
|
14 0.9831124109E-16
|
|
15 -0.2842434026E-15
|
|
16 -0.7268558743E-01
|
|
17 -0.2298261562E+00
|
|
18 0.2483625178E+01
|
|
19 0.1419602657E-01
|
|
20 -0.8193232671E-02
|
|
21 -0.2542256609E-15
|
|
22 0.1064021112E+01
|
|
23 -0.6143820479E+00
|
|
24 0.7552594072E-15
|
|
25 0.6080431475E-02
|
|
26 0.7130580694E-01
|
|
27 -0.7738587954E-01
|
|
28 0.6522018128E-01
|
|
29 -0.1489273768E-15
|
|
30 -0.4348278970E-15
|
|
31 0.1378912402E-01
|
|
32 0.6971227530E-02
|
|
33 -0.2808715116E+01
|
|
34 -0.1556208443E+00
|
|
35 0.9658472834E-01
|
|
36 0.1052684981E-14
|
|
37 -0.1168833507E+01
|
|
38 -0.6547464280E+00
|
|
39 -0.1213102873E-14
|
|
40 0.3903294385E-01
|
|
41 -0.8160616135E-01
|
|
42 0.4257365117E-01
|
|
43 0.1055087123E+00
|
|
44 0.5408851624E-16
|
|
45 0.2418236612E-16
|
|
46 -0.1259626494E+00
|
|
47 -0.4293801210E+00
|
|
48 0.5057455341E+01
|
|
49 0.3298132925E+00
|
|
50 -0.5141058132E-01
|
|
51 -0.6237752668E-15
|
|
52 0.1613751438E+00
|
|
53 0.2611523125E+01
|
|
54 0.1260184038E-14
|
|
55 0.2657931853E+00
|
|
56 -0.1946480354E+00
|
|
57 -0.7114516197E-01
|
|
58 -0.9792496191E-01
|
|
59 -0.1150886655E-15
|
|
60 -0.1087551273E-15
|
|
61 0.6930720716E+00
|
|
62 0.2830849909E+01
|
|
63 -0.7973903134E+01
|
|
64 -0.2577216628E+00
|
|
65 0.1488187575E+00
|
|
66 -0.3828332362E-15
|
|
67 0.3860238100E+01
|
|
68 -0.2228727533E+01
|
|
69 -0.1061540225E-14
|
|
70 0.6830179230E+00
|
|
71 -0.3284057626E+00
|
|
72 -0.3546121638E+00
|
|
73 -0.1011440472E+01
|
|
74 -0.2532559803E-16
|
|
75 -0.1511212418E-15
|
|
76 -0.1259782254E+00
|
|
77 -0.4294266428E+00
|
|
78 0.5057506875E+01
|
|
79 0.2094621059E+00
|
|
80 -0.2599042360E+00
|
|
81 -0.6229822241E-15
|
|
82 -0.2181017295E+01
|
|
83 -0.1445551573E+01
|
|
84 0.7323053047E-15
|
|
85 -0.6088227738E-02
|
|
86 0.7722426891E-01
|
|
87 -0.7113562585E-01
|
|
88 -0.2791914687E+00
|
|
89 0.2765028276E-15
|
|
90 0.6912687639E-15
|
|
91 0.4906051802E-01
|
|
92 0.2311623842E+00
|
|
93 -0.2335065133E-01
|
|
94 0.1348251862E-01
|
|
95 0.3662266147E-15
|
|
96 -0.8610924841E-01
|
|
97 -0.2126950893E+00
|
|
98 0.2321204951E-01
|
|
99 -0.7901393873E-02
|
|
100 0.6738324300E-15
|
|
101 0.2667920600E+00
|
|
102 0.4359463430E+00
|
|
103 -0.7371159741E-01
|
|
104 -0.1651748427E-01
|
|
105 0.1677058424E-15
|
|
106 -0.1486980012E+01
|
|
107 -0.3614934620E+00
|
|
108 0.2140971895E+00
|
|
109 -0.1236193160E+00
|
|
110 0.3943016724E-16
|
|
111 0.2668034903E+00
|
|
112 0.4359903306E+00
|
|
113 -0.2254767841E-01
|
|
114 0.7208824978E-01
|
|
115 -0.3874024868E-15
|
|
116 -0.8609784510E-01
|
|
117 -0.2126905260E+00
|
|
118 0.1845990825E-01
|
|
119 -0.1615320910E-01
|
|
120 0.3696722194E-15
|
|
Sym= 1
|
|
Ene= 0.488438024840194
|
|
Spin= Alpha
|
|
Occup= 4.481229036568840E-004
|
|
1 0.7567847330E-02
|
|
2 0.2315416002E-01
|
|
3 0.7833699716E+00
|
|
4 0.5162668373E-02
|
|
5 -0.7571299985E-02
|
|
6 0.2453379453E-15
|
|
7 -0.1047930680E-01
|
|
8 -0.3290458766E+00
|
|
9 0.1024137869E-15
|
|
10 -0.7257911471E-02
|
|
11 -0.9925019570E-02
|
|
12 0.1718309481E-01
|
|
13 -0.1790029102E-01
|
|
14 -0.2799567701E-15
|
|
15 -0.4883828312E-15
|
|
16 0.6802134104E-01
|
|
17 0.2565190821E+00
|
|
18 -0.1816710489E+01
|
|
19 0.1416346912E-01
|
|
20 0.5144463007E-02
|
|
21 0.6928197414E-15
|
|
22 -0.1136898047E+01
|
|
23 0.7776451747E+00
|
|
24 -0.1678636841E-14
|
|
25 0.2172563590E-01
|
|
26 -0.4395229824E-01
|
|
27 0.2222668936E-01
|
|
28 0.7561377029E-01
|
|
29 -0.7083432475E-15
|
|
30 0.3819357658E-15
|
|
31 0.1517225655E+00
|
|
32 0.5616804934E+00
|
|
33 -0.8521128870E+00
|
|
34 0.2928309935E-01
|
|
35 0.1691813291E-01
|
|
36 -0.1124949067E-15
|
|
37 0.3259094562E+01
|
|
38 0.1881640484E+01
|
|
39 0.1026357896E-14
|
|
40 -0.1352655919E+00
|
|
41 0.6062348332E-01
|
|
42 0.7464224496E-01
|
|
43 -0.1958507447E+00
|
|
44 0.3183203372E-15
|
|
45 -0.3253176223E-15
|
|
46 0.6802418321E-01
|
|
47 0.2565096374E+00
|
|
48 -0.1816748609E+01
|
|
49 0.1153233190E-01
|
|
50 0.9681952814E-02
|
|
51 -0.2797486608E-15
|
|
52 0.1049832442E+00
|
|
53 -0.1373403745E+01
|
|
54 -0.1848170061E-15
|
|
55 0.2916257918E-01
|
|
56 -0.5139363160E-01
|
|
57 0.2223115252E-01
|
|
58 0.7062087166E-01
|
|
59 -0.2844742720E-16
|
|
60 0.1707892978E-15
|
|
61 0.7566009320E-02
|
|
62 0.2314304937E-01
|
|
63 0.7833877692E+00
|
|
64 -0.3973743798E-02
|
|
65 0.8255993884E-02
|
|
66 -0.2173833689E-15
|
|
67 -0.2902277393E+00
|
|
68 0.1554010368E+00
|
|
69 0.1145608692E-14
|
|
70 -0.2269091608E-01
|
|
71 0.5520871674E-02
|
|
72 0.1716990453E-01
|
|
73 -0.7612289971E-02
|
|
74 0.3515131520E-15
|
|
75 0.7588308066E-15
|
|
76 0.2947304791E-01
|
|
77 0.1000457575E+00
|
|
78 -0.6636329496E+00
|
|
79 -0.7477122430E-02
|
|
80 -0.4303815544E-02
|
|
81 -0.1303017773E-15
|
|
82 0.2862041139E+00
|
|
83 0.1651864040E+00
|
|
84 0.2339482584E-15
|
|
85 -0.1072811576E-01
|
|
86 -0.1096292123E-01
|
|
87 0.2169129872E-01
|
|
88 0.2449562824E-03
|
|
89 0.6033765329E-15
|
|
90 -0.1043969834E-15
|
|
91 -0.6149806716E-01
|
|
92 -0.5275169556E+00
|
|
93 0.2088142073E-01
|
|
94 -0.1200459034E-01
|
|
95 -0.1828341479E-15
|
|
96 0.3609456909E+00
|
|
97 0.3686207717E+01
|
|
98 0.4170239658E+00
|
|
99 0.2407826417E+00
|
|
100 -0.4042848433E-15
|
|
101 -0.6146242390E-01
|
|
102 -0.5275362328E+00
|
|
103 0.1292859678E-04
|
|
104 0.2408676959E-01
|
|
105 0.9416665412E-16
|
|
106 0.4315824850E-02
|
|
107 0.5570961490E-01
|
|
108 0.6819068679E-02
|
|
109 0.1405372624E-02
|
|
110 0.1056223934E-15
|
|
111 -0.4954968684E-02
|
|
112 -0.7773262355E-01
|
|
113 -0.7614595966E-02
|
|
114 -0.4393273811E-02
|
|
115 -0.2119140952E-15
|
|
116 0.4315286174E-02
|
|
117 0.5572926688E-01
|
|
118 0.4618070590E-02
|
|
119 0.5198720765E-02
|
|
120 0.1620816017E-15
|
|
Sym= 1
|
|
Ene= 0.487237770040339
|
|
Spin= Alpha
|
|
Occup= 4.314838071641830E-004
|
|
1 0.2946835496E-01
|
|
2 0.1000388535E+00
|
|
3 -0.6633827037E+00
|
|
4 0.1967995118E-04
|
|
5 -0.8630772764E-02
|
|
6 0.7247025069E-15
|
|
7 -0.6014789635E-04
|
|
8 0.3303256403E+00
|
|
9 -0.4882114675E-15
|
|
10 -0.1107984593E-01
|
|
11 -0.1061014335E-01
|
|
12 0.2168978339E-01
|
|
13 0.5429988592E-05
|
|
14 -0.2204076258E-15
|
|
15 0.3227070413E-15
|
|
16 0.7572246171E-02
|
|
17 0.2316649468E-01
|
|
18 0.7832117911E+00
|
|
19 0.9119673780E-02
|
|
20 0.6876061878E-03
|
|
21 -0.3845697947E-15
|
|
22 0.2795706260E+00
|
|
23 -0.1736453992E+00
|
|
24 0.5594381212E-15
|
|
25 0.4168239239E-02
|
|
26 -0.2135405018E-01
|
|
27 0.1718566223E-01
|
|
28 0.1028141551E-01
|
|
29 0.2169203623E-15
|
|
30 -0.2248028218E-15
|
|
31 0.6801825960E-01
|
|
32 0.2565110999E+00
|
|
33 -0.1816555335E+01
|
|
34 0.2617347822E-02
|
|
35 0.1483908942E-01
|
|
36 0.4976879196E-16
|
|
37 -0.1241783259E+01
|
|
38 -0.5958222240E+00
|
|
39 -0.3466220969E-15
|
|
40 -0.8421901979E-01
|
|
41 0.6200328577E-01
|
|
42 0.2221580095E-01
|
|
43 -0.4968059505E-02
|
|
44 0.1703761684E-15
|
|
45 -0.5514497537E-15
|
|
46 0.1517218656E+00
|
|
47 0.5616771518E+00
|
|
48 -0.8522233587E+00
|
|
49 -0.2271132375E-04
|
|
50 0.3380326726E-01
|
|
51 -0.3639891620E-15
|
|
52 0.1379673788E-03
|
|
53 0.3763241466E+01
|
|
54 0.5109783512E-15
|
|
55 0.1585433310E+00
|
|
56 -0.2331997759E+00
|
|
57 0.7465630391E-01
|
|
58 0.9494425577E-06
|
|
59 -0.2462025221E-15
|
|
60 0.2581262685E-15
|
|
61 0.6803108706E-01
|
|
62 0.2565476686E+00
|
|
63 -0.1816699383E+01
|
|
64 -0.2592208569E-02
|
|
65 0.1482731685E-01
|
|
66 -0.3608138220E-15
|
|
67 0.1241883551E+01
|
|
68 -0.5956667456E+00
|
|
69 0.7121469286E-16
|
|
70 -0.8421053397E-01
|
|
71 0.6199620790E-01
|
|
72 0.2221430718E-01
|
|
73 0.4972998425E-02
|
|
74 -0.2597080032E-15
|
|
75 0.5208493268E-16
|
|
76 0.7580262567E-02
|
|
77 0.2318875564E-01
|
|
78 0.7831583535E+00
|
|
79 -0.9125724412E-02
|
|
80 0.6736025355E-03
|
|
81 -0.3612636129E-16
|
|
82 -0.2796255204E+00
|
|
83 -0.1735294350E+00
|
|
84 -0.2671763800E-15
|
|
85 0.4167977856E-02
|
|
86 -0.2135540422E-01
|
|
87 0.1718732914E-01
|
|
88 -0.1027483890E-01
|
|
89 0.2253839726E-15
|
|
90 -0.1027596760E-15
|
|
91 0.4309211977E-02
|
|
92 0.5568650449E-01
|
|
93 -0.2189127793E-02
|
|
94 0.6612602588E-02
|
|
95 0.4514561395E-15
|
|
96 -0.6151606903E-01
|
|
97 -0.5274795040E+00
|
|
98 0.2083082301E-01
|
|
99 0.1206358314E-01
|
|
100 0.8362293624E-16
|
|
101 0.3609744036E+00
|
|
102 0.3686183703E+01
|
|
103 -0.1105058956E-04
|
|
104 0.4815378506E+00
|
|
105 -0.5428072145E-16
|
|
106 -0.6147159768E-01
|
|
107 -0.5275194470E+00
|
|
108 -0.2084522729E-01
|
|
109 0.1204538110E-01
|
|
110 -0.1452634388E-15
|
|
111 0.4307201926E-02
|
|
112 0.5568954296E-01
|
|
113 0.2190324963E-02
|
|
114 0.6604611194E-02
|
|
115 -0.2643333935E-15
|
|
116 -0.4931580682E-02
|
|
117 -0.7771313067E-01
|
|
118 0.4235800655E-07
|
|
119 -0.8793257793E-02
|
|
120 0.3108757712E-15
|
|
Sym= 1
|
|
Ene= 1.15653199794475
|
|
Spin= Alpha
|
|
Occup= 4.235372252750840E-004
|
|
1 0.1378497343E-01
|
|
2 0.6961228370E-02
|
|
3 -0.2808768312E+01
|
|
4 0.1614439723E+00
|
|
5 0.8648906407E-01
|
|
6 0.2409208065E-15
|
|
7 0.1742121962E-01
|
|
8 0.1339564182E+01
|
|
9 0.2123437795E-15
|
|
10 -0.1305555592E+00
|
|
11 0.8797711796E-01
|
|
12 0.4257839312E-01
|
|
13 0.7575088915E-02
|
|
14 0.1328394472E-15
|
|
15 -0.3915530971E-15
|
|
16 -0.1259651532E+00
|
|
17 -0.4294040786E+00
|
|
18 0.5057485721E+01
|
|
19 -0.2094614011E+00
|
|
20 -0.2599194330E+00
|
|
21 0.6851041460E-15
|
|
22 0.2181050273E+01
|
|
23 -0.1445517845E+01
|
|
24 -0.1462893483E-14
|
|
25 -0.6080646142E-02
|
|
26 0.7722532682E-01
|
|
27 -0.7114430684E-01
|
|
28 0.2791603194E+00
|
|
29 -0.5036026737E-15
|
|
30 0.5212041837E-15
|
|
31 0.6931033056E+00
|
|
32 0.2830967394E+01
|
|
33 -0.7974118499E+01
|
|
34 0.2577695239E+00
|
|
35 0.1488143161E+00
|
|
36 0.3808750186E-15
|
|
37 -0.3860343246E+01
|
|
38 -0.2228685171E+01
|
|
39 0.9718155332E-15
|
|
40 0.6830017499E+00
|
|
41 -0.3284165785E+00
|
|
42 -0.3545858620E+00
|
|
43 0.1011404098E+01
|
|
44 0.9124306587E-15
|
|
45 0.1056136509E-15
|
|
46 -0.1259688260E+00
|
|
47 -0.4293939759E+00
|
|
48 0.5057557800E+01
|
|
49 -0.3298237123E+00
|
|
50 -0.5143141489E-01
|
|
51 0.2107569004E-15
|
|
52 -0.1614184135E+00
|
|
53 0.2611572829E+01
|
|
54 -0.7538785695E-15
|
|
55 0.2657804800E+00
|
|
56 -0.1946398081E+00
|
|
57 -0.7114068350E-01
|
|
58 0.9793924708E-01
|
|
59 0.4187554550E-15
|
|
60 -0.6488506890E-15
|
|
61 0.1377925098E-01
|
|
62 0.6948456512E-02
|
|
63 -0.2808686889E+01
|
|
64 0.1556291640E+00
|
|
65 0.9655026807E-01
|
|
66 0.3243024747E-15
|
|
67 0.1168830522E+01
|
|
68 -0.6547197388E+00
|
|
69 0.1472194683E-15
|
|
70 0.3902992316E-01
|
|
71 -0.8160118078E-01
|
|
72 0.4257126924E-01
|
|
73 -0.1054891014E+00
|
|
74 0.5988800659E-15
|
|
75 0.1789097760E-15
|
|
76 -0.7270466011E-01
|
|
77 -0.2298767036E+00
|
|
78 0.2483750597E+01
|
|
79 -0.1419612817E-01
|
|
80 -0.8197667411E-02
|
|
81 0.7818281961E-16
|
|
82 -0.1064064056E+01
|
|
83 -0.6143350475E+00
|
|
84 0.2948519392E-15
|
|
85 0.6090142478E-02
|
|
86 0.7130277067E-01
|
|
87 -0.7739362217E-01
|
|
88 -0.6520929030E-01
|
|
89 0.3436655185E-15
|
|
90 0.6698850852E-16
|
|
91 0.2667793116E+00
|
|
92 0.4359979643E+00
|
|
93 0.2254902909E-01
|
|
94 0.7209577737E-01
|
|
95 -0.4450172890E-15
|
|
96 -0.1486928975E+01
|
|
97 -0.3615114531E+00
|
|
98 -0.2140807663E+00
|
|
99 -0.1236099537E+00
|
|
100 0.4550523843E-15
|
|
101 0.2667843012E+00
|
|
102 0.4359809269E+00
|
|
103 0.7371549154E-01
|
|
104 -0.1651234081E-01
|
|
105 0.4615002781E-15
|
|
106 -0.8609019589E-01
|
|
107 -0.2126989566E+00
|
|
108 -0.2320651325E-01
|
|
109 -0.7906912280E-02
|
|
110 -0.5072189738E-15
|
|
111 0.4902697142E-01
|
|
112 0.2311731737E+00
|
|
113 0.2335517574E-01
|
|
114 0.1348450131E-01
|
|
115 -0.6986301127E-16
|
|
116 -0.8606551347E-01
|
|
117 -0.2126755291E+00
|
|
118 -0.1845940681E-01
|
|
119 -0.1615830014E-01
|
|
120 -0.1133217691E-15
|
|
Sym= 1
|
|
Ene= 1.88535772244407
|
|
Spin= Alpha
|
|
Occup= 4.234250726706120E-004
|
|
1 0.8737931616E+00
|
|
2 0.3313781539E+01
|
|
3 -0.1211240562E+02
|
|
4 -0.2466576406E-04
|
|
5 -0.7872625445E+00
|
|
6 -0.7730008385E-16
|
|
7 0.8842636095E-04
|
|
8 0.6083906372E+01
|
|
9 0.2476741739E-15
|
|
10 0.4664378112E+00
|
|
11 -0.1316440133E+01
|
|
12 0.8500023742E+00
|
|
13 0.4219715952E-05
|
|
14 0.1027339555E-15
|
|
15 -0.2342250196E-15
|
|
16 -0.2116217630E+00
|
|
17 -0.5999277084E+00
|
|
18 0.7409133389E+01
|
|
19 0.3086709064E+00
|
|
20 0.1354288593E+00
|
|
21 0.2089066725E-15
|
|
22 0.3287811674E+01
|
|
23 -0.1373515337E+01
|
|
24 0.1266917131E-15
|
|
25 0.3887339218E+00
|
|
26 -0.1246474200E+00
|
|
27 -0.2640858634E+00
|
|
28 -0.3493601859E+00
|
|
29 0.1372660059E-15
|
|
30 -0.2324558357E-15
|
|
31 0.4681121630E-01
|
|
32 0.1425650774E+00
|
|
33 -0.3825571510E+01
|
|
34 -0.3547995809E-01
|
|
35 -0.9828389583E-01
|
|
36 0.5298562777E-15
|
|
37 -0.1500953303E+01
|
|
38 -0.9398015758E+00
|
|
39 -0.1184039415E-14
|
|
40 -0.5319905083E-01
|
|
41 0.1360164232E-01
|
|
42 0.3959699186E-01
|
|
43 -0.8909749073E-01
|
|
44 0.2253904382E-16
|
|
45 -0.2147100373E-15
|
|
46 -0.1133414968E+00
|
|
47 -0.3732080480E+00
|
|
48 0.3275821833E+01
|
|
49 0.3909115165E-05
|
|
50 0.1500470498E-02
|
|
51 -0.1045559981E-15
|
|
52 -0.2365265904E-05
|
|
53 0.1551077151E+01
|
|
54 0.1226242463E-14
|
|
55 -0.2939059929E-02
|
|
56 0.8757811225E-01
|
|
57 -0.8463940127E-01
|
|
58 0.2485232302E-05
|
|
59 -0.2447700012E-15
|
|
60 0.3626838934E-15
|
|
61 0.4681431154E-01
|
|
62 0.1425899427E+00
|
|
63 -0.3825691129E+01
|
|
64 0.3548741953E-01
|
|
65 -0.9828949539E-01
|
|
66 0.3945213511E-15
|
|
67 0.1500972972E+01
|
|
68 -0.9398368106E+00
|
|
69 -0.1590992162E-14
|
|
70 -0.5319391947E-01
|
|
71 0.1360128254E-01
|
|
72 0.3959272709E-01
|
|
73 0.8909989326E-01
|
|
74 -0.7210905462E-16
|
|
75 -0.4019152533E-16
|
|
76 -0.2116156231E+00
|
|
77 -0.5998850631E+00
|
|
78 0.7409021993E+01
|
|
79 -0.3086702158E+00
|
|
80 0.1354591968E+00
|
|
81 -0.3064521919E-15
|
|
82 -0.3287832927E+01
|
|
83 -0.1373671112E+01
|
|
84 0.5057384894E-15
|
|
85 0.3887208904E+00
|
|
86 -0.1246524896E+00
|
|
87 -0.2640683306E+00
|
|
88 0.3493550991E+00
|
|
89 0.1078774399E-15
|
|
90 -0.6418147951E-16
|
|
91 -0.4594642288E+00
|
|
92 0.1018276572E+01
|
|
93 -0.2268580590E+00
|
|
94 0.1112580803E+00
|
|
95 0.8742933356E-16
|
|
96 0.7690772405E-01
|
|
97 -0.3690145144E+00
|
|
98 0.6592411170E-01
|
|
99 0.4468283590E-01
|
|
100 -0.2251127816E-15
|
|
101 -0.5456011361E-01
|
|
102 0.3459118534E+00
|
|
103 0.2595259348E-05
|
|
104 -0.6578187944E-01
|
|
105 -0.3244988907E-15
|
|
106 0.7689814065E-01
|
|
107 -0.3690187842E+00
|
|
108 -0.6592968333E-01
|
|
109 0.4468019252E-01
|
|
110 -0.8640450922E-16
|
|
111 -0.4594216481E+00
|
|
112 0.1018303596E+01
|
|
113 0.2268522441E+00
|
|
114 0.1112602259E+00
|
|
115 -0.4223099328E-15
|
|
116 0.1058885571E+01
|
|
117 -0.1927847008E+01
|
|
118 0.7238658980E-06
|
|
119 -0.5463202213E+00
|
|
120 0.9423954414E-16
|
|
Sym= 1
|
|
Ene= 0.487369344491075
|
|
Spin= Alpha
|
|
Occup= 4.098154560387200E-004
|
|
1 0.1517308601E+00
|
|
2 0.5617118973E+00
|
|
3 -0.8522392535E+00
|
|
4 0.1434192190E-04
|
|
5 -0.3380975135E-01
|
|
6 -0.7465203775E-15
|
|
7 0.1200081426E-03
|
|
8 -0.3763249050E+01
|
|
9 0.8942919606E-15
|
|
10 0.1585263287E+00
|
|
11 -0.2331855786E+00
|
|
12 0.7465910885E-01
|
|
13 -0.1764872907E-04
|
|
14 -0.1445520200E-15
|
|
15 -0.2813509036E-17
|
|
16 0.6802354892E-01
|
|
17 0.2565166291E+00
|
|
18 -0.1816638766E+01
|
|
19 0.2612636946E-02
|
|
20 -0.1480049216E-01
|
|
21 0.1119330408E-15
|
|
22 -0.1241800719E+01
|
|
23 0.5958276159E+00
|
|
24 -0.6984500838E-15
|
|
25 -0.8421859620E-01
|
|
26 0.6199696764E-01
|
|
27 0.2222160966E-01
|
|
28 0.4963890115E-02
|
|
29 -0.5439651520E-15
|
|
30 0.4634994782E-15
|
|
31 0.7559998918E-02
|
|
32 0.2311485113E-01
|
|
33 0.7834609700E+00
|
|
34 0.9129038717E-02
|
|
35 -0.6951897669E-03
|
|
36 -0.3401894550E-15
|
|
37 0.2796609832E+00
|
|
38 0.1736407376E+00
|
|
39 0.3126013973E-15
|
|
40 0.4163928579E-02
|
|
41 -0.2133675224E-01
|
|
42 0.1717272649E-01
|
|
43 -0.1031354240E-01
|
|
44 -0.3164893661E-15
|
|
45 0.3309979216E-15
|
|
46 0.2947556325E-01
|
|
47 0.1000608396E+00
|
|
48 -0.6636286205E+00
|
|
49 0.7560384580E-05
|
|
50 0.8616041851E-02
|
|
51 -0.6178366792E-15
|
|
52 -0.1188035807E-04
|
|
53 -0.3304245858E+00
|
|
54 0.8387929901E-15
|
|
55 -0.1110204774E-01
|
|
56 -0.1058935889E-01
|
|
57 0.2169120075E-01
|
|
58 -0.3928616397E-06
|
|
59 -0.3261013225E-16
|
|
60 -0.1913467877E-15
|
|
61 0.7568982100E-02
|
|
62 0.2315634321E-01
|
|
63 0.7833178803E+00
|
|
64 -0.9119919479E-02
|
|
65 -0.6876431206E-03
|
|
66 -0.1370667698E-15
|
|
67 -0.2797334746E+00
|
|
68 0.1736031937E+00
|
|
69 -0.5601192486E-15
|
|
70 0.4161219416E-02
|
|
71 -0.2134005091E-01
|
|
72 0.1717868278E-01
|
|
73 0.1029180612E-01
|
|
74 -0.3123553052E-15
|
|
75 0.1269734270E-15
|
|
76 0.6802391201E-01
|
|
77 0.2565318256E+00
|
|
78 -0.1816763656E+01
|
|
79 -0.2626438815E-02
|
|
80 -0.1482316194E-01
|
|
81 -0.7042447765E-15
|
|
82 0.1241932628E+01
|
|
83 0.5957021332E+00
|
|
84 0.8904468542E-15
|
|
85 -0.8422956375E-01
|
|
86 0.6200385132E-01
|
|
87 0.2222577939E-01
|
|
88 -0.4971023523E-02
|
|
89 -0.1413753613E-15
|
|
90 0.1254436488E-16
|
|
91 -0.6149579970E-01
|
|
92 -0.5274777651E+00
|
|
93 0.2083901489E-01
|
|
94 -0.1207125058E-01
|
|
95 -0.1466178796E-15
|
|
96 0.4329301043E-02
|
|
97 0.5567156643E-01
|
|
98 -0.2192612883E-02
|
|
99 -0.6604889829E-02
|
|
100 -0.3514764299E-15
|
|
101 -0.4953456858E-02
|
|
102 -0.7771920083E-01
|
|
103 -0.6130301947E-05
|
|
104 0.8782007874E-02
|
|
105 -0.2153549835E-15
|
|
106 0.4345319411E-02
|
|
107 0.5570267109E-01
|
|
108 0.2190935243E-02
|
|
109 -0.6600594422E-02
|
|
110 0.2256714836E-15
|
|
111 -0.6149137192E-01
|
|
112 -0.5275174617E+00
|
|
113 -0.2085588056E-01
|
|
114 -0.1206168044E-01
|
|
115 -0.3149281209E-15
|
|
116 0.3609713732E+00
|
|
117 0.3686186685E+01
|
|
118 -0.6770617983E-05
|
|
119 -0.4815477019E+00
|
|
120 -0.1671827055E-15
|
|
Sym= 1
|
|
Ene= 1.87476890216079
|
|
Spin= Alpha
|
|
Occup= 4.090338325886590E-004
|
|
1 -0.6985989048E-02
|
|
2 -0.1763038991E-01
|
|
3 0.6700983934E+00
|
|
4 0.2662357348E-01
|
|
5 -0.9284387056E-03
|
|
6 -0.4071298021E-16
|
|
7 -0.1638474987E+00
|
|
8 -0.3817313160E+00
|
|
9 -0.1940671799E-16
|
|
10 0.5558841494E-01
|
|
11 -0.2761732468E-01
|
|
12 -0.2797159855E-01
|
|
13 0.1603761745E-01
|
|
14 0.2449329835E-16
|
|
15 -0.1444100815E-17
|
|
16 0.1436943099E-01
|
|
17 0.3889792525E-01
|
|
18 -0.4794213946E+00
|
|
19 -0.1573080721E-01
|
|
20 -0.1430326907E-01
|
|
21 0.4696811538E-15
|
|
22 -0.2849010504E+00
|
|
23 -0.6230331202E-02
|
|
24 -0.5247882754E-15
|
|
25 0.1043040672E-02
|
|
26 -0.2776697316E-01
|
|
27 0.2672367455E-01
|
|
28 -0.4828902633E-01
|
|
29 0.6914035409E-15
|
|
30 0.4390722333E-15
|
|
31 0.5537859019E-01
|
|
32 0.2277966076E+00
|
|
33 0.2018500813E+00
|
|
34 0.1499979156E+00
|
|
35 -0.7479905010E-01
|
|
36 -0.2797775495E-15
|
|
37 0.8548978362E-01
|
|
38 -0.6880696060E-01
|
|
39 0.1310456326E-15
|
|
40 -0.3787663265E-01
|
|
41 0.4435456022E-01
|
|
42 -0.6477531629E-02
|
|
43 -0.1124051562E+00
|
|
44 0.6527852435E-15
|
|
45 -0.2020037173E-15
|
|
46 0.1237672197E-01
|
|
47 0.2683755395E-02
|
|
48 -0.5399743951E+00
|
|
49 -0.1353324850E+00
|
|
50 0.1445189117E+00
|
|
51 0.2408668021E-15
|
|
52 0.2523363827E+00
|
|
53 -0.2756450455E+00
|
|
54 -0.3843480199E-15
|
|
55 -0.2833643794E+00
|
|
56 0.2264806798E+00
|
|
57 0.5688349145E-01
|
|
58 0.2389196618E+00
|
|
59 -0.1702921781E-15
|
|
60 -0.9025109742E-16
|
|
61 -0.1290825943E+00
|
|
62 -0.4159765634E+00
|
|
63 0.2198045208E+01
|
|
64 0.1834955794E+00
|
|
65 -0.5270315495E-01
|
|
66 0.9301827049E-15
|
|
67 -0.5195444603E+00
|
|
68 0.1163576111E+01
|
|
69 -0.6458929410E-15
|
|
70 -0.7106339629E+00
|
|
71 0.1509037959E+01
|
|
72 -0.7984040359E+00
|
|
73 -0.1526396533E-02
|
|
74 0.1598415343E-15
|
|
75 0.3718171093E-15
|
|
76 -0.1798258831E+00
|
|
77 -0.6948220590E+00
|
|
78 -0.1431297879E+01
|
|
79 -0.2708452531E-01
|
|
80 0.6389526346E+00
|
|
81 0.1415978957E-15
|
|
82 0.3982169244E+00
|
|
83 0.5820621988E+00
|
|
84 -0.3421647337E-15
|
|
85 0.7192803014E-01
|
|
86 -0.2535393712E+00
|
|
87 0.1816107639E+00
|
|
88 -0.1226625465E-01
|
|
89 -0.8653959298E-16
|
|
90 -0.1083523037E-14
|
|
91 -0.3014801700E-01
|
|
92 -0.3573643588E-01
|
|
93 0.7075768982E-03
|
|
94 0.2746964371E-02
|
|
95 -0.4041653935E-15
|
|
96 0.6449133311E-01
|
|
97 -0.3727983124E-01
|
|
98 0.1721116409E-01
|
|
99 0.1787891278E-01
|
|
100 -0.1112717649E-15
|
|
101 -0.1701930433E+00
|
|
102 0.1016916879E+00
|
|
103 0.7241816499E-01
|
|
104 -0.4556627713E-01
|
|
105 -0.7221721580E-16
|
|
106 -0.4246474312E-01
|
|
107 0.2092202047E+00
|
|
108 0.1317360549E+00
|
|
109 0.1617188509E+00
|
|
110 -0.1576191186E-15
|
|
111 0.5623720031E-01
|
|
112 -0.2122441377E+00
|
|
113 -0.3656589982E-01
|
|
114 -0.1900998222E-01
|
|
115 0.3577008003E-15
|
|
116 0.4262443492E-01
|
|
117 0.4406376828E-01
|
|
118 -0.7073007891E-02
|
|
119 0.5951463986E-02
|
|
120 -0.4350932301E-15
|
|
Sym= 1
|
|
Ene= 1.15725396591623
|
|
Spin= Alpha
|
|
Occup= 3.272883144641260E-004
|
|
1 0.1259718940E+00
|
|
2 0.4294036267E+00
|
|
3 -0.5057673427E+01
|
|
4 -0.3298270353E+00
|
|
5 -0.5144131144E-01
|
|
6 0.2284253946E-15
|
|
7 -0.1614760902E+00
|
|
8 0.2611618437E+01
|
|
9 -0.4154344848E-16
|
|
10 -0.2657720365E+00
|
|
11 0.1946194625E+00
|
|
12 0.7115258570E-01
|
|
13 -0.9793898950E-01
|
|
14 -0.4410633399E-16
|
|
15 0.6207491545E-16
|
|
16 -0.1378028318E-01
|
|
17 -0.6953723446E-02
|
|
18 0.2808721521E+01
|
|
19 0.1556342043E+00
|
|
20 0.9658438396E-01
|
|
21 0.5394304870E-15
|
|
22 0.1168776715E+01
|
|
23 -0.6547712597E+00
|
|
24 -0.6271553336E-15
|
|
25 -0.3902665771E-01
|
|
26 0.8159696461E-01
|
|
27 -0.4257031852E-01
|
|
28 0.1054821898E+00
|
|
29 -0.3000012114E-16
|
|
30 -0.5398356479E-15
|
|
31 0.7269893319E-01
|
|
32 0.2298517125E+00
|
|
33 -0.2483722777E+01
|
|
34 -0.1420444353E-01
|
|
35 -0.8195705778E-02
|
|
36 0.3292649781E-16
|
|
37 -0.1064005541E+01
|
|
38 -0.6143741230E+00
|
|
39 -0.2819766650E-15
|
|
40 -0.6105790591E-02
|
|
41 -0.7129082071E-01
|
|
42 0.7739732031E-01
|
|
43 0.6519286796E-01
|
|
44 -0.6356178643E-17
|
|
45 -0.1144714116E-15
|
|
46 -0.1377741276E-01
|
|
47 -0.6930155971E-02
|
|
48 0.2808689381E+01
|
|
49 0.1614685744E+00
|
|
50 0.8649646723E-01
|
|
51 -0.2383017201E-15
|
|
52 0.1747915329E-01
|
|
53 0.1339637347E+01
|
|
54 -0.3968322597E-15
|
|
55 0.1305601731E+00
|
|
56 -0.8799047318E-01
|
|
57 -0.4256965173E-01
|
|
58 -0.7568324593E-02
|
|
59 -0.1146146600E-15
|
|
60 0.6111341585E-15
|
|
61 0.1259553823E+00
|
|
62 0.4293561529E+00
|
|
63 -0.5057576698E+01
|
|
64 -0.2094444343E+00
|
|
65 -0.2599155554E+00
|
|
66 0.8101511631E-15
|
|
67 0.2181074453E+01
|
|
68 -0.1445500799E+01
|
|
69 0.1225701774E-15
|
|
70 0.6058725322E-02
|
|
71 -0.7721477209E-01
|
|
72 0.7115567292E-01
|
|
73 -0.2791660171E+00
|
|
74 -0.5011336031E-15
|
|
75 -0.1411352280E-15
|
|
76 -0.6931191702E+00
|
|
77 -0.2831033344E+01
|
|
78 0.7974282040E+01
|
|
79 0.2578053345E+00
|
|
80 0.1488363553E+00
|
|
81 0.1094787021E-14
|
|
82 -0.3860475149E+01
|
|
83 -0.2228716159E+01
|
|
84 -0.1420724905E-14
|
|
85 -0.6829827172E+00
|
|
86 0.3284387917E+00
|
|
87 0.3545446163E+00
|
|
88 -0.1011412758E+01
|
|
89 -0.1941835073E-15
|
|
90 -0.3925191122E-15
|
|
91 0.8606779135E-01
|
|
92 0.2126839130E+00
|
|
93 -0.2321993001E-01
|
|
94 -0.7908351603E-02
|
|
95 0.8810416965E-16
|
|
96 -0.4900485147E-01
|
|
97 -0.2311696363E+00
|
|
98 0.2335892129E-01
|
|
99 0.1348976529E-01
|
|
100 -0.4830444459E-15
|
|
101 0.8610135883E-01
|
|
102 0.2127329166E+00
|
|
103 -0.1846795568E-01
|
|
104 -0.1614630666E-01
|
|
105 -0.1626721325E-15
|
|
106 -0.2667472321E+00
|
|
107 -0.4360064662E+00
|
|
108 0.2253696922E-01
|
|
109 0.7210104901E-01
|
|
110 0.9841196154E-16
|
|
111 0.1486915534E+01
|
|
112 0.3615716760E+00
|
|
113 -0.2140788861E+00
|
|
114 -0.1236051020E+00
|
|
115 0.1854909252E-15
|
|
116 -0.2667459726E+00
|
|
117 -0.4360027169E+00
|
|
118 0.7371890394E-01
|
|
119 -0.1652905640E-01
|
|
120 -0.2039590748E-15
|
|
Sym= 1
|
|
Ene= 1.39436835442179
|
|
Spin= Alpha
|
|
Occup= 3.271112196208020E-004
|
|
1 -0.6731123463E-01
|
|
2 -0.1939858474E+00
|
|
3 0.1877211375E+01
|
|
4 0.6722273761E-01
|
|
5 -0.5912312305E-02
|
|
6 -0.5822680451E-15
|
|
7 -0.1400758977E+00
|
|
8 -0.9902275790E+00
|
|
9 0.3200395075E-15
|
|
10 0.1255191738E+00
|
|
11 -0.6451370138E-01
|
|
12 -0.6100562504E-01
|
|
13 0.6758579044E-01
|
|
14 -0.4824058119E-17
|
|
15 0.6122171307E-16
|
|
16 0.1309860614E-01
|
|
17 0.3325944734E-01
|
|
18 -0.1348304524E+01
|
|
19 -0.5393879493E-01
|
|
20 -0.2602740918E-01
|
|
21 -0.1943510678E-15
|
|
22 -0.6016054678E+00
|
|
23 0.2128447218E+00
|
|
24 0.4248888592E-16
|
|
25 0.6974468065E-02
|
|
26 -0.4201109905E-01
|
|
27 0.3503621428E-01
|
|
28 -0.5697475432E-01
|
|
29 0.7899609663E-16
|
|
30 0.5391605342E-15
|
|
31 -0.1309500024E-01
|
|
32 -0.3324805006E-01
|
|
33 0.1348326740E+01
|
|
34 0.5395476638E-01
|
|
35 -0.2603356927E-01
|
|
36 -0.7054893590E-15
|
|
37 0.6015650138E+00
|
|
38 0.2128233787E+00
|
|
39 0.6970332319E-15
|
|
40 -0.6966006460E-02
|
|
41 0.4200501066E-01
|
|
42 -0.3503927290E-01
|
|
43 -0.5695852811E-01
|
|
44 -0.9876588543E-16
|
|
45 0.5396417626E-15
|
|
46 0.6731954194E-01
|
|
47 0.1940257270E+00
|
|
48 -0.1877272781E+01
|
|
49 -0.6722897265E-01
|
|
50 -0.5891831644E-02
|
|
51 0.3407470580E-15
|
|
52 0.1400706710E+00
|
|
53 -0.9902263029E+00
|
|
54 -0.5442179453E-15
|
|
55 -0.1255076501E+00
|
|
56 0.6449484969E-01
|
|
57 0.6101295448E-01
|
|
58 0.6759382985E-01
|
|
59 0.1583138701E-15
|
|
60 -0.2810031731E-15
|
|
61 0.9372304752E-01
|
|
62 0.9587947756E+00
|
|
63 0.2659781850E+01
|
|
64 0.7900445869E-01
|
|
65 0.1665708144E+01
|
|
66 -0.4813691284E-15
|
|
67 -0.1216986821E+01
|
|
68 0.6483675251E+00
|
|
69 0.8171815389E-15
|
|
70 -0.3965844823E+00
|
|
71 0.6548840123E+00
|
|
72 -0.2582993515E+00
|
|
73 0.1078695227E+00
|
|
74 0.9221180151E-16
|
|
75 0.1536364599E-15
|
|
76 -0.9373084134E-01
|
|
77 -0.9588324233E+00
|
|
78 -0.2659714911E+01
|
|
79 -0.7896641250E-01
|
|
80 0.1665748348E+01
|
|
81 0.6532003212E-16
|
|
82 0.1216959557E+01
|
|
83 0.6483586531E+00
|
|
84 -0.5116996417E-15
|
|
85 0.3966126744E+00
|
|
86 -0.6549067961E+00
|
|
87 0.2582934703E+00
|
|
88 0.1079023830E+00
|
|
89 -0.5003453000E-15
|
|
90 -0.1977346061E-15
|
|
91 -0.3775376695E-01
|
|
92 -0.1044015105E+00
|
|
93 0.1051725894E-01
|
|
94 0.1785622345E-02
|
|
95 -0.3657023328E-15
|
|
96 0.3770859613E-01
|
|
97 0.1043953584E+00
|
|
98 -0.1053242198E-01
|
|
99 0.1790316545E-02
|
|
100 0.2774870478E-16
|
|
101 -0.5255028263E-01
|
|
102 -0.1575093105E+00
|
|
103 0.3048940158E-01
|
|
104 0.1495854692E-01
|
|
105 -0.7212734086E-16
|
|
106 0.2219961975E+00
|
|
107 0.2862869652E+00
|
|
108 0.1535335755E-01
|
|
109 0.2303196354E-01
|
|
110 0.9811062431E-16
|
|
111 -0.2220367283E+00
|
|
112 -0.2862679286E+00
|
|
113 -0.1534414652E-01
|
|
114 0.2301574315E-01
|
|
115 0.4914569329E-15
|
|
116 0.5258077984E-01
|
|
117 0.1575000443E+00
|
|
118 -0.3048852703E-01
|
|
119 0.1495243468E-01
|
|
120 -0.1863063219E-15
|
|
Sym= 1
|
|
Ene= 1.02759376913134
|
|
Spin= Alpha
|
|
Occup= 2.865687971752080E-004
|
|
1 0.4315263311E-01
|
|
2 0.1718614470E+00
|
|
3 -0.1815156379E+01
|
|
4 -0.1098142635E+00
|
|
5 0.1363724716E-01
|
|
6 0.2001193459E-15
|
|
7 0.1648689865E+01
|
|
8 0.4730901827E-01
|
|
9 -0.8393073769E-15
|
|
10 0.1187727140E-01
|
|
11 0.4311288247E-02
|
|
12 -0.1618856219E-01
|
|
13 0.3408026972E-01
|
|
14 0.2762245493E-15
|
|
15 -0.3882196304E-16
|
|
16 0.1052703744E+00
|
|
17 0.2962199073E+00
|
|
18 -0.2547648456E+01
|
|
19 -0.3832921772E-01
|
|
20 0.1913832736E+00
|
|
21 -0.8820941312E-16
|
|
22 0.2741501613E+01
|
|
23 0.2831330697E+01
|
|
24 0.6613204114E-15
|
|
25 -0.3660474892E-01
|
|
26 -0.7269990004E-01
|
|
27 0.1093046341E+00
|
|
28 -0.1788739955E+00
|
|
29 0.6412708893E-15
|
|
30 0.3705692118E-15
|
|
31 -0.2230221031E+00
|
|
32 -0.9778628747E+00
|
|
33 0.1212879784E+01
|
|
34 0.5570199189E+00
|
|
35 -0.1548186709E+00
|
|
36 -0.2980052514E-15
|
|
37 -0.5667419935E+01
|
|
38 0.3932826926E+01
|
|
39 -0.8235807123E-15
|
|
40 -0.2969937065E-01
|
|
41 0.1426863182E+00
|
|
42 -0.1129870166E+00
|
|
43 0.1307897891E+00
|
|
44 0.6718300534E-15
|
|
45 -0.5776310864E-15
|
|
46 -0.1620484499E+00
|
|
47 -0.5370443572E+00
|
|
48 0.5218658072E+01
|
|
49 -0.1437299221E+00
|
|
50 0.7403084618E-01
|
|
51 -0.4778086462E-15
|
|
52 -0.2643475671E+01
|
|
53 0.1340220104E+01
|
|
54 0.1655119725E-14
|
|
55 0.5368331304E-01
|
|
56 0.4989442867E-01
|
|
57 -0.1035776720E+00
|
|
58 -0.1966817038E-01
|
|
59 0.2408987633E-15
|
|
60 0.3687175954E-15
|
|
61 -0.8566904514E-02
|
|
62 -0.5051526119E-01
|
|
63 -0.6278786874E+00
|
|
64 0.6626314993E-01
|
|
65 0.7203094189E-01
|
|
66 0.5148240955E-15
|
|
67 0.2416994400E-02
|
|
68 -0.1309905687E+01
|
|
69 -0.1694989772E-14
|
|
70 -0.6129339539E-02
|
|
71 -0.7103073237E-02
|
|
72 0.1323248139E-01
|
|
73 -0.3381241093E-02
|
|
74 0.8667649538E-16
|
|
75 0.4071279145E-15
|
|
76 -0.2303822454E-01
|
|
77 -0.7654159657E-01
|
|
78 0.5355304438E+00
|
|
79 0.2294220126E-01
|
|
80 -0.1920178090E-01
|
|
81 0.8098680564E-16
|
|
82 0.1678521550E+00
|
|
83 -0.1056431036E+01
|
|
84 0.4614864813E-15
|
|
85 0.1418483396E-01
|
|
86 0.9559913537E-02
|
|
87 -0.2374496848E-01
|
|
88 0.3158243726E-02
|
|
89 0.4525777983E-15
|
|
90 -0.8034950379E-15
|
|
91 0.4404270568E+00
|
|
92 0.4428536651E-01
|
|
93 -0.1203167143E+00
|
|
94 -0.6380260935E-01
|
|
95 -0.6859589529E-15
|
|
96 -0.1845861390E+01
|
|
97 0.2163097579E-01
|
|
98 0.1418501129E+00
|
|
99 -0.3649891620E+00
|
|
100 0.3578250160E-15
|
|
101 -0.2183581576E+00
|
|
102 0.4669512660E+00
|
|
103 0.6883245336E-01
|
|
104 -0.2508839362E-01
|
|
105 0.2001083936E-15
|
|
106 -0.6101802346E-01
|
|
107 -0.8768956656E-01
|
|
108 -0.1372743760E-01
|
|
109 0.2965748655E-01
|
|
110 0.8586916755E-16
|
|
111 0.1974383593E-01
|
|
112 0.7360231469E-01
|
|
113 -0.4369364676E-02
|
|
114 0.3782330233E-01
|
|
115 -0.2153199351E-15
|
|
116 0.1362629592E+00
|
|
117 -0.6538788030E-01
|
|
118 -0.3543924907E-01
|
|
119 0.1359185028E-01
|
|
120 0.1822936901E-15
|
|
Sym= 1
|
|
Ene= 0.488444104443721
|
|
Spin= Alpha
|
|
Occup= 2.733820141309040E-004
|
|
1 0.6803357960E-01
|
|
2 0.2565704708E+00
|
|
3 -0.1816787489E+01
|
|
4 0.1154953865E-01
|
|
5 -0.9690379810E-02
|
|
6 0.1640380690E-15
|
|
7 0.1050878308E+00
|
|
8 0.1373386725E+01
|
|
9 -0.3083107150E-15
|
|
10 0.2917291895E-01
|
|
11 -0.5140253270E-01
|
|
12 0.2222971242E-01
|
|
13 -0.7063746326E-01
|
|
14 -0.3458735527E-15
|
|
15 0.5948322727E-15
|
|
16 0.1517249781E+00
|
|
17 0.5616887391E+00
|
|
18 -0.8522309311E+00
|
|
19 0.2929751788E-01
|
|
20 -0.1688159317E-01
|
|
21 -0.3500512558E-15
|
|
22 0.3259142519E+01
|
|
23 -0.1881479997E+01
|
|
24 0.4819010859E-15
|
|
25 -0.1352391036E+00
|
|
26 0.6058605159E-01
|
|
27 0.7465297264E-01
|
|
28 0.1958576675E+00
|
|
29 -0.3501809206E-15
|
|
30 0.4312854954E-16
|
|
31 0.6802000882E-01
|
|
32 0.2565039019E+00
|
|
33 -0.1816527725E+01
|
|
34 0.1412911089E-01
|
|
35 -0.5157377822E-02
|
|
36 -0.3192033647E-15
|
|
37 -0.1136878709E+01
|
|
38 -0.7774672379E+00
|
|
39 0.4115840174E-15
|
|
40 0.2171711398E-01
|
|
41 -0.4392348653E-01
|
|
42 0.2220627988E-01
|
|
43 -0.7560870299E-01
|
|
44 -0.8833130922E-15
|
|
45 -0.3316776435E-15
|
|
46 0.7568249400E-02
|
|
47 0.2315048159E-01
|
|
48 0.7832913675E+00
|
|
49 0.5168850095E-02
|
|
50 0.7571633450E-02
|
|
51 -0.7894236779E-16
|
|
52 -0.1057789730E-01
|
|
53 0.3289492024E+00
|
|
54 -0.4625167303E-15
|
|
55 -0.7261962566E-02
|
|
56 -0.9921635738E-02
|
|
57 0.1718376300E-01
|
|
58 0.1790755357E-01
|
|
59 -0.2686306863E-15
|
|
60 0.5085228042E-16
|
|
61 0.2946961392E-01
|
|
62 0.1000360006E+00
|
|
63 -0.6634751107E+00
|
|
64 -0.7473471745E-02
|
|
65 0.4308137641E-02
|
|
66 -0.6288925391E-15
|
|
67 0.2860935702E+00
|
|
68 -0.1652096100E+00
|
|
69 0.1196039929E-14
|
|
70 -0.1072494911E-01
|
|
71 -0.1096249201E-01
|
|
72 0.2168752865E-01
|
|
73 -0.2374426635E-03
|
|
74 0.3210956440E-16
|
|
75 0.4322381663E-16
|
|
76 0.7567282811E-02
|
|
77 0.2314309179E-01
|
|
78 0.7832662983E+00
|
|
79 -0.3973096287E-02
|
|
80 -0.8251761043E-02
|
|
81 -0.1256347768E-15
|
|
82 -0.2901536761E+00
|
|
83 -0.1554238171E+00
|
|
84 0.3022001640E-15
|
|
85 -0.2269251344E-01
|
|
86 0.5501904215E-02
|
|
87 0.1719039119E-01
|
|
88 0.7613250290E-02
|
|
89 -0.1238817350E-15
|
|
90 0.4408542938E-15
|
|
91 0.3609492439E+00
|
|
92 0.3686197554E+01
|
|
93 0.4170166542E+00
|
|
94 -0.2407756239E+00
|
|
95 0.4393255036E-15
|
|
96 -0.6149013973E-01
|
|
97 -0.5274917523E+00
|
|
98 0.2086815670E-01
|
|
99 0.1200866227E-01
|
|
100 -0.5226181410E-15
|
|
101 0.4301353406E-02
|
|
102 0.5569508147E-01
|
|
103 0.4629088359E-02
|
|
104 -0.5198731426E-02
|
|
105 -0.1222413738E-15
|
|
106 -0.4944431874E-02
|
|
107 -0.7771673553E-01
|
|
108 -0.7609457084E-02
|
|
109 0.4387808948E-02
|
|
110 0.1724294393E-15
|
|
111 0.4330182504E-02
|
|
112 0.5569159034E-01
|
|
113 0.6813003049E-02
|
|
114 -0.1405940556E-02
|
|
115 -0.2030844063E-15
|
|
116 -0.6149065821E-01
|
|
117 -0.5275339234E+00
|
|
118 0.2229069802E-04
|
|
119 -0.2407713109E-01
|
|
120 -0.1123019560E-15
|
|
Sym= 1
|
|
Ene= 1.30048336037232
|
|
Spin= Alpha
|
|
Occup= 2.732527923498920E-004
|
|
1 0.1310411869E-01
|
|
2 0.3327432909E-01
|
|
3 -0.1348581460E+01
|
|
4 0.4950550338E-01
|
|
5 0.3372370518E-01
|
|
6 0.2168468346E-15
|
|
7 0.1165318733E+00
|
|
8 0.6275516688E+00
|
|
9 -0.6852231473E-15
|
|
10 -0.7251228972E-01
|
|
11 0.3746175190E-01
|
|
12 0.3505063128E-01
|
|
13 -0.3990906687E-02
|
|
14 0.1977237447E-15
|
|
15 0.4143700177E-16
|
|
16 -0.6731618947E-01
|
|
17 -0.1939968898E+00
|
|
18 0.1877537853E+01
|
|
19 -0.2849417434E-01
|
|
20 -0.6115584844E-01
|
|
21 -0.3491473393E-15
|
|
22 0.9277376256E+00
|
|
23 -0.3738565070E+00
|
|
24 0.3909777464E-15
|
|
25 0.3370458266E-01
|
|
26 0.2732062878E-01
|
|
27 -0.6102483504E-01
|
|
28 0.1287998350E+00
|
|
29 0.4010498295E-15
|
|
30 0.2991024724E-15
|
|
31 -0.9371190605E-01
|
|
32 -0.9587670440E+00
|
|
33 -0.2660165720E+01
|
|
34 -0.1403019313E+01
|
|
35 0.9012763491E+00
|
|
36 0.1670685215E-15
|
|
37 -0.1170223906E+01
|
|
38 -0.7298003053E+00
|
|
39 0.1309675655E-15
|
|
40 -0.3111458846E+00
|
|
41 0.5281865287E-01
|
|
42 0.2583268515E+00
|
|
43 0.5796647273E+00
|
|
44 -0.2881722029E-15
|
|
45 -0.3632094778E-15
|
|
46 0.9370672768E-01
|
|
47 0.9587523107E+00
|
|
48 0.2660174072E+01
|
|
49 -0.1482073478E+01
|
|
50 0.7644981236E+00
|
|
51 0.6535943243E-15
|
|
52 0.4693873322E-01
|
|
53 0.1378261514E+01
|
|
54 -0.4104323176E-15
|
|
55 0.4729416090E+00
|
|
56 -0.2146230409E+00
|
|
57 -0.2583187816E+00
|
|
58 -0.4718390508E+00
|
|
59 0.9485563498E-16
|
|
60 -0.3232454429E-15
|
|
61 0.6731862825E-01
|
|
62 0.1940002223E+00
|
|
63 -0.1877456358E+01
|
|
64 0.3871504724E-01
|
|
65 0.5523801490E-01
|
|
66 0.4121481239E-15
|
|
67 0.7876210813E+00
|
|
68 -0.6164524094E+00
|
|
69 0.8440320752E-16
|
|
70 0.6768847410E-01
|
|
71 -0.1287087634E+00
|
|
72 0.6102024668E-01
|
|
73 -0.6121965799E-01
|
|
74 0.3130813049E-15
|
|
75 0.4403886847E-15
|
|
76 -0.1310097148E-01
|
|
77 -0.3326906556E-01
|
|
78 0.1348501976E+01
|
|
79 -0.4463360996E-02
|
|
80 -0.5973057227E-01
|
|
81 0.7979056816E-16
|
|
82 -0.4852002083E+00
|
|
83 -0.4146487699E+00
|
|
84 0.3150651908E-15
|
|
85 -0.1295598209E-01
|
|
86 0.4800592643E-01
|
|
87 -0.3504976463E-01
|
|
88 -0.5299354695E-01
|
|
89 -0.4810084878E-17
|
|
90 -0.4205523931E-15
|
|
91 0.5253693196E-01
|
|
92 0.1575454374E+00
|
|
93 0.2280663409E-02
|
|
94 0.3388915619E-01
|
|
95 0.1706883500E-15
|
|
96 -0.2219663497E+00
|
|
97 -0.2863579964E+00
|
|
98 -0.1224238981E-01
|
|
99 0.2481669040E-01
|
|
100 -0.4330767131E-15
|
|
101 0.2220026336E+00
|
|
102 0.2863139173E+00
|
|
103 -0.2761547457E-01
|
|
104 -0.1787325112E-02
|
|
105 -0.3598629541E-15
|
|
106 -0.5255706933E-01
|
|
107 -0.1575273350E+00
|
|
108 -0.2819813026E-01
|
|
109 -0.1892465365E-01
|
|
110 -0.1124925007E-15
|
|
111 0.3773981020E-01
|
|
112 0.1044424588E+00
|
|
113 0.3702053684E-02
|
|
114 0.1000956994E-01
|
|
115 -0.6190541656E-16
|
|
116 -0.3775644496E-01
|
|
117 -0.1044273831E+00
|
|
118 -0.6815183996E-02
|
|
119 -0.8212639188E-02
|
|
120 -0.3091322777E-16
|
|
Sym= 1
|
|
Ene= 1.39283150114562
|
|
Spin= Alpha
|
|
Occup= 2.323293349074350E-004
|
|
1 0.6731475621E-01
|
|
2 0.1939946075E+00
|
|
3 -0.1877406719E+01
|
|
4 0.6720929183E-01
|
|
5 0.5885841086E-02
|
|
6 0.1183640782E-14
|
|
7 -0.1400881121E+00
|
|
8 0.9903496943E+00
|
|
9 0.3596833892E-15
|
|
10 -0.1255215034E+00
|
|
11 0.6450430867E-01
|
|
12 0.6101734886E-01
|
|
13 0.6759456382E-01
|
|
14 -0.1651362138E-15
|
|
15 0.7753820008E-15
|
|
16 0.9372813516E-01
|
|
17 0.9588174688E+00
|
|
18 0.2659916323E+01
|
|
19 -0.7900350296E-01
|
|
20 -0.1665711689E+01
|
|
21 0.2230350781E-16
|
|
22 0.1217070515E+01
|
|
23 -0.6484653176E+00
|
|
24 -0.6232541839E-15
|
|
25 -0.3965962201E+00
|
|
26 0.6549031333E+00
|
|
27 -0.2583067348E+00
|
|
28 0.1078728361E+00
|
|
29 -0.5436299628E-15
|
|
30 -0.3984609019E-15
|
|
31 -0.9372013496E-01
|
|
32 -0.9587907932E+00
|
|
33 -0.2659956434E+01
|
|
34 0.7896736576E-01
|
|
35 -0.1665757982E+01
|
|
36 -0.1388093036E-14
|
|
37 -0.1217034461E+01
|
|
38 -0.6484011808E+00
|
|
39 0.1791740438E-14
|
|
40 0.3966320802E+00
|
|
41 -0.6549448467E+00
|
|
42 0.2583121151E+00
|
|
43 0.1078807025E+00
|
|
44 0.2291821572E-16
|
|
45 -0.5205364637E-15
|
|
46 -0.6731927614E-01
|
|
47 -0.1940169900E+00
|
|
48 0.1877356368E+01
|
|
49 -0.6720076488E-01
|
|
50 0.5925265940E-02
|
|
51 -0.6352069813E-15
|
|
52 0.1400351718E+00
|
|
53 0.9902812450E+00
|
|
54 0.2480963197E-16
|
|
55 0.1255376364E+00
|
|
56 -0.6452820113E-01
|
|
57 -0.6100958795E-01
|
|
58 0.6759261819E-01
|
|
59 0.3803423194E-16
|
|
60 0.2317940467E-15
|
|
61 0.1310063547E-01
|
|
62 0.3325637123E-01
|
|
63 -0.1348435577E+01
|
|
64 0.5394562177E-01
|
|
65 0.2599437702E-01
|
|
66 0.2301477196E-15
|
|
67 0.6016601936E+00
|
|
68 -0.2128729686E+00
|
|
69 0.4989427530E-15
|
|
70 0.6984162613E-02
|
|
71 -0.4203113546E-01
|
|
72 0.3504655608E-01
|
|
73 -0.5698750658E-01
|
|
74 0.2867130213E-15
|
|
75 -0.4093038405E-15
|
|
76 -0.1309846492E-01
|
|
77 -0.3324786213E-01
|
|
78 0.1348501571E+01
|
|
79 -0.5396377304E-01
|
|
80 0.2599498574E-01
|
|
81 -0.1378870305E-16
|
|
82 -0.6016857957E+00
|
|
83 -0.2128465193E+00
|
|
84 -0.7000074057E-15
|
|
85 -0.6975660158E-02
|
|
86 0.4202476382E-01
|
|
87 -0.3504937233E-01
|
|
88 -0.5698776611E-01
|
|
89 0.1892346329E-15
|
|
90 0.5786806440E-15
|
|
91 0.2220062208E+00
|
|
92 0.2863276309E+00
|
|
93 -0.1536144437E-01
|
|
94 -0.2301419005E-01
|
|
95 -0.1249446344E-15
|
|
96 -0.2220277755E+00
|
|
97 -0.2862945935E+00
|
|
98 0.1534888727E-01
|
|
99 -0.2303512688E-01
|
|
100 -0.4209899990E-15
|
|
101 0.5260119920E-01
|
|
102 0.1575089951E+00
|
|
103 0.3048828351E-01
|
|
104 -0.1494082957E-01
|
|
105 0.3328611421E-15
|
|
106 -0.3775641130E-01
|
|
107 -0.1044119892E+00
|
|
108 -0.1050753717E-01
|
|
109 -0.1790621582E-02
|
|
110 -0.5745906428E-15
|
|
111 0.3775386727E-01
|
|
112 0.1044157515E+00
|
|
113 0.1051764736E-01
|
|
114 -0.1787324858E-02
|
|
115 -0.2066610154E-15
|
|
116 -0.5257552693E-01
|
|
117 -0.1575252389E+00
|
|
118 -0.3048937890E-01
|
|
119 -0.1496328821E-01
|
|
120 -0.3774444677E-15
|
|
Sym= 1
|
|
Ene= 1.23964020068401
|
|
Spin= Alpha
|
|
Occup= 2.104870611641430E-004
|
|
1 -0.1290507343E+00
|
|
2 -0.4158495307E+00
|
|
3 0.2197646024E+01
|
|
4 -0.4608580508E-01
|
|
5 0.1853461342E+00
|
|
6 -0.4920804677E-15
|
|
7 -0.7478509726E+00
|
|
8 -0.1031726656E+01
|
|
9 0.2161091366E-15
|
|
10 0.9529292544E+00
|
|
11 -0.1545108864E+00
|
|
12 -0.7984182716E+00
|
|
13 0.1110584977E+01
|
|
14 0.4297545798E-15
|
|
15 -0.1137468908E-15
|
|
16 -0.1798268863E+00
|
|
17 -0.6948284061E+00
|
|
18 -0.1431171929E+01
|
|
19 -0.5398042436E+00
|
|
20 -0.3428894010E+00
|
|
21 -0.1135107422E-16
|
|
22 -0.7029881183E+00
|
|
23 0.5387151867E-01
|
|
24 -0.6914590001E-15
|
|
25 -0.1813695251E+00
|
|
26 -0.2445259650E-03
|
|
27 0.1816135709E+00
|
|
28 -0.1565763313E+00
|
|
29 0.7126960694E-15
|
|
30 0.8243866240E-15
|
|
31 -0.6972828290E-02
|
|
32 -0.1757266266E-01
|
|
33 0.6699588194E+00
|
|
34 -0.1250275275E-01
|
|
35 0.2353816100E-01
|
|
36 0.2071425176E-15
|
|
37 0.4123870468E+00
|
|
38 0.4903007489E-01
|
|
39 0.7594182107E-15
|
|
40 0.5215980714E-02
|
|
41 0.2275695192E-01
|
|
42 -0.2797319767E-01
|
|
43 -0.4960473095E-01
|
|
44 -0.1915296496E-15
|
|
45 0.4601760220E-15
|
|
46 0.1436233578E-01
|
|
47 0.3886668187E-01
|
|
48 -0.4792587750E+00
|
|
49 0.2025229839E-01
|
|
50 -0.6447524228E-02
|
|
51 0.6902973867E-15
|
|
52 0.1477655451E+00
|
|
53 -0.2435970254E+00
|
|
54 -0.5238075353E-15
|
|
55 -0.5676260549E-01
|
|
56 0.3003080041E-01
|
|
57 0.2673220169E-01
|
|
58 0.9752486300E-02
|
|
59 0.1850950388E-15
|
|
60 -0.7428396041E-15
|
|
61 0.5538386928E-01
|
|
62 0.2278216533E+00
|
|
63 0.2017534096E+00
|
|
64 -0.1023486592E-01
|
|
65 0.1673183634E+00
|
|
66 0.9294860793E-15
|
|
67 0.1686889498E-01
|
|
68 0.1083841326E+00
|
|
69 -0.3255274015E-16
|
|
70 -0.6050612458E-01
|
|
71 0.6697843390E-01
|
|
72 -0.6472082829E-02
|
|
73 0.9730817787E-01
|
|
74 0.5744825626E-15
|
|
75 0.6674866484E-16
|
|
76 0.1237922203E-01
|
|
77 0.2704032086E-02
|
|
78 -0.5398824853E+00
|
|
79 -0.5749316075E-01
|
|
80 -0.1894369460E+00
|
|
81 0.1768637386E-16
|
|
82 0.1125320785E+00
|
|
83 0.3563177515E+00
|
|
84 -0.2811761134E-16
|
|
85 0.2782019072E+00
|
|
86 -0.3350857923E+00
|
|
87 0.5688313662E-01
|
|
88 0.1354478513E+00
|
|
89 -0.5524769249E-15
|
|
90 -0.8302843865E-15
|
|
91 0.5629134050E-01
|
|
92 -0.2122231929E+00
|
|
93 0.3474710969E-01
|
|
94 -0.2217232692E-01
|
|
95 -0.3340307385E-16
|
|
96 0.4261154865E-01
|
|
97 0.4406581405E-01
|
|
98 -0.1615813621E-02
|
|
99 -0.9102489200E-02
|
|
100 -0.4419419841E-15
|
|
101 -0.3011874259E-01
|
|
102 -0.3575254247E-01
|
|
103 -0.2713884638E-02
|
|
104 -0.7399530739E-03
|
|
105 -0.4816851324E-15
|
|
106 0.6449276375E-01
|
|
107 -0.3726895784E-01
|
|
108 -0.2409738961E-01
|
|
109 0.5963344974E-02
|
|
110 -0.3366099887E-15
|
|
111 -0.1701944020E+00
|
|
112 0.1016902075E+00
|
|
113 0.3257258384E-02
|
|
114 0.8550040077E-01
|
|
115 0.4764797271E-15
|
|
116 -0.4253513551E-01
|
|
117 0.2092965239E+00
|
|
118 -0.2059139191E+00
|
|
119 0.3324674095E-01
|
|
120 0.7608104327E-16
|
|
Sym= 1
|
|
Ene= 0.488734531395026
|
|
Spin= Alpha
|
|
Occup= 1.819929446140140E-004
|
|
1 0.6802504040E-01
|
|
2 0.2565156226E+00
|
|
3 -0.1816676144E+01
|
|
4 -0.1152431441E-01
|
|
5 -0.9652213944E-02
|
|
6 -0.1196939147E-14
|
|
7 -0.1049799063E+00
|
|
8 0.1373305559E+01
|
|
9 0.1276009181E-14
|
|
10 0.2916154942E-01
|
|
11 -0.5138811668E-01
|
|
12 0.2222666734E-01
|
|
13 0.7063344220E-01
|
|
14 0.1046474306E-15
|
|
15 -0.1018026166E-14
|
|
16 0.7558969949E-02
|
|
17 0.2311499207E-01
|
|
18 0.7833848785E+00
|
|
19 0.3976633003E-02
|
|
20 -0.8249174791E-02
|
|
21 0.3264455993E-15
|
|
22 0.2901839127E+00
|
|
23 -0.1553964382E+00
|
|
24 -0.1583969728E-14
|
|
25 -0.2269814450E-01
|
|
26 0.5522578202E-02
|
|
27 0.1717542642E-01
|
|
28 -0.7605935724E-02
|
|
29 -0.4415307379E-15
|
|
30 0.7657840588E-15
|
|
31 0.2946422864E-01
|
|
32 0.1000172195E+00
|
|
33 -0.6634387728E+00
|
|
34 0.7479759552E-02
|
|
35 0.4306887448E-02
|
|
36 0.4720987414E-15
|
|
37 -0.2860934622E+00
|
|
38 -0.1652393163E+00
|
|
39 0.6996904908E-15
|
|
40 -0.1071969312E-01
|
|
41 -0.1096595773E-01
|
|
42 0.2168591262E-01
|
|
43 0.2382713390E-03
|
|
44 0.7613740461E-16
|
|
45 0.9630391702E-15
|
|
46 0.7570254503E-02
|
|
47 0.2316073950E-01
|
|
48 0.7832233198E+00
|
|
49 -0.5151526723E-02
|
|
50 0.7544792019E-02
|
|
51 -0.3253099650E-15
|
|
52 0.1058038306E-01
|
|
53 0.3289472669E+00
|
|
54 0.3354620864E-15
|
|
55 -0.7262553440E-02
|
|
56 -0.9921949575E-02
|
|
57 0.1718466677E-01
|
|
58 -0.1790374639E-01
|
|
59 0.3805698232E-15
|
|
60 -0.5354292827E-15
|
|
61 0.6802321657E-01
|
|
62 0.2565367115E+00
|
|
63 -0.1816508737E+01
|
|
64 -0.1414699023E-01
|
|
65 -0.5149365535E-02
|
|
66 -0.1070766930E-14
|
|
67 0.1136817794E+01
|
|
68 -0.7774545450E+00
|
|
69 0.1218445022E-14
|
|
70 0.2171867346E-01
|
|
71 -0.4393536936E-01
|
|
72 0.2221672293E-01
|
|
73 0.7560039297E-01
|
|
74 0.2995364889E-15
|
|
75 0.1224297312E-15
|
|
76 0.1517390760E+00
|
|
77 0.5617399384E+00
|
|
78 -0.8524575297E+00
|
|
79 -0.2930759932E-01
|
|
80 -0.1692628999E-01
|
|
81 -0.3172971937E-15
|
|
82 -0.3259001564E+01
|
|
83 -0.1881481596E+01
|
|
84 0.5117702188E-15
|
|
85 -0.1352522850E+00
|
|
86 0.6059432174E-01
|
|
87 0.7465809970E-01
|
|
88 -0.1958643758E+00
|
|
89 0.3163234211E-15
|
|
90 -0.1159929064E-15
|
|
91 0.4317342275E-02
|
|
92 0.5569993235E-01
|
|
93 -0.6814624297E-02
|
|
94 -0.1413836081E-02
|
|
95 -0.1981887824E-15
|
|
96 -0.4956812410E-02
|
|
97 -0.7771475723E-01
|
|
98 0.7609842537E-02
|
|
99 0.4397566735E-02
|
|
100 0.4199141609E-15
|
|
101 0.4288423946E-02
|
|
102 0.5569616917E-01
|
|
103 -0.4632521980E-02
|
|
104 -0.5201176571E-02
|
|
105 -0.2024624771E-16
|
|
106 -0.6150313745E-01
|
|
107 -0.5274690210E+00
|
|
108 -0.2086465900E-01
|
|
109 0.1200381991E-01
|
|
110 0.1808052683E-15
|
|
111 0.3609632499E+00
|
|
112 0.3686161628E+01
|
|
113 -0.4170424730E+00
|
|
114 -0.2407825261E+00
|
|
115 0.5068478165E-16
|
|
116 -0.6147822861E-01
|
|
117 -0.5274978980E+00
|
|
118 -0.3034235854E-04
|
|
119 -0.2407949638E-01
|
|
120 0.4073108780E-15
|
|
Sym= 1
|
|
Ene= 1.23927377236844
|
|
Spin= Alpha
|
|
Occup= 1.818503295771270E-004
|
|
1 -0.1436244100E-01
|
|
2 -0.3886269483E-01
|
|
3 0.4793550283E+00
|
|
4 -0.2026919284E-01
|
|
5 -0.6459695528E-02
|
|
6 0.1257943757E-14
|
|
7 -0.1477873254E+00
|
|
8 -0.2435987479E+00
|
|
9 -0.1363007025E-14
|
|
10 0.5677168916E-01
|
|
11 -0.3003769484E-01
|
|
12 -0.2673439079E-01
|
|
13 0.9755140231E-02
|
|
14 -0.2528367171E-15
|
|
15 0.1968130207E-15
|
|
16 0.6976070508E-02
|
|
17 0.1757601760E-01
|
|
18 -0.6700006334E+00
|
|
19 0.1250784383E-01
|
|
20 0.2351293755E-01
|
|
21 0.3885866507E-15
|
|
22 -0.4124668762E+00
|
|
23 0.4902130581E-01
|
|
24 -0.1862571731E-15
|
|
25 -0.5221473180E-02
|
|
26 -0.2275739350E-01
|
|
27 0.2797829786E-01
|
|
28 -0.4960669503E-01
|
|
29 -0.3774834028E-16
|
|
30 -0.1925962266E-15
|
|
31 0.1798259284E+00
|
|
32 0.6948167541E+00
|
|
33 0.1431138732E+01
|
|
34 0.5397777242E+00
|
|
35 -0.3428901024E+00
|
|
36 0.2661937212E-15
|
|
37 0.7030474754E+00
|
|
38 0.5387718872E-01
|
|
39 -0.8658978852E-15
|
|
40 0.1813807894E+00
|
|
41 0.2280857913E-03
|
|
42 -0.1816090986E+00
|
|
43 -0.1565716569E+00
|
|
44 0.9758824670E-15
|
|
45 -0.1058823523E-14
|
|
46 0.1290357869E+00
|
|
47 0.4157731455E+00
|
|
48 -0.2197648488E+01
|
|
49 0.4605613427E-01
|
|
50 0.1854351555E+00
|
|
51 -0.1738839491E-15
|
|
52 0.7478196872E+00
|
|
53 -0.1031712761E+01
|
|
54 -0.6734512806E-16
|
|
55 -0.9528960898E+00
|
|
56 0.1545109960E+00
|
|
57 0.7983849981E+00
|
|
58 0.1110612745E+01
|
|
59 -0.2042537821E-15
|
|
60 0.9966439358E-15
|
|
61 -0.1239427945E-01
|
|
62 -0.2765490881E-02
|
|
63 0.5399161944E+00
|
|
64 0.5749470941E-01
|
|
65 -0.1894426510E+00
|
|
66 0.5155936006E-15
|
|
67 -0.1125255674E+00
|
|
68 0.3562232601E+00
|
|
69 -0.2151794697E-15
|
|
70 -0.2782069327E+00
|
|
71 0.3350828056E+00
|
|
72 -0.5687530508E-01
|
|
73 0.1354574871E+00
|
|
74 -0.2821561540E-15
|
|
75 0.5329211668E-15
|
|
76 -0.5538133640E-01
|
|
77 -0.2278005855E+00
|
|
78 -0.2016999610E+00
|
|
79 0.1022976796E-01
|
|
80 0.1673088695E+00
|
|
81 0.1000550172E-14
|
|
82 -0.1682749315E-01
|
|
83 0.1083656949E+00
|
|
84 -0.9495198881E-15
|
|
85 0.6051100812E-01
|
|
86 -0.6698001507E-01
|
|
87 0.6468762817E-02
|
|
88 0.9731635601E-01
|
|
89 0.3387401397E-15
|
|
90 -0.2783428380E-15
|
|
91 -0.4259850933E-01
|
|
92 -0.4409974297E-01
|
|
93 0.1622112023E-02
|
|
94 -0.9101605786E-02
|
|
95 -0.1735865564E-15
|
|
96 -0.5630116914E-01
|
|
97 0.2122380330E+00
|
|
98 -0.3474985675E-01
|
|
99 -0.2217690120E-01
|
|
100 0.3968919350E-15
|
|
101 0.4261580757E-01
|
|
102 -0.2093001422E+00
|
|
103 0.2059250617E+00
|
|
104 0.3327099322E-01
|
|
105 0.6796781061E-15
|
|
106 0.1702179976E+00
|
|
107 -0.1017314547E+00
|
|
108 -0.3265736425E-02
|
|
109 0.8549542998E-01
|
|
110 -0.3795219848E-16
|
|
111 -0.6449584411E-01
|
|
112 0.3725910420E-01
|
|
113 0.2409720681E-01
|
|
114 0.5969831419E-02
|
|
115 -0.4193592445E-15
|
|
116 0.3011208602E-01
|
|
117 0.3574782168E-01
|
|
118 0.2726933611E-02
|
|
119 -0.7416980432E-03
|
|
120 -0.6946915132E-16
|
|
Sym= 1
|
|
Ene= 1.15651250409159
|
|
Spin= Alpha
|
|
Occup= 1.818025904665350E-004
|
|
1 0.1259734247E+00
|
|
2 0.4294255683E+00
|
|
3 -0.5057650306E+01
|
|
4 0.3298242808E+00
|
|
5 -0.5141925956E-01
|
|
6 -0.1747102262E-15
|
|
7 0.1614473252E+00
|
|
8 0.2611640227E+01
|
|
9 0.6679588826E-17
|
|
10 -0.2657706347E+00
|
|
11 0.1946199883E+00
|
|
12 0.7115065841E-01
|
|
13 0.9791671615E-01
|
|
14 0.4767283624E-16
|
|
15 0.1550126686E-15
|
|
16 -0.6931073765E+00
|
|
17 -0.2830997863E+01
|
|
18 0.7974301477E+01
|
|
19 -0.2577414296E+00
|
|
20 0.1488243986E+00
|
|
21 0.2910216641E-15
|
|
22 0.3860378292E+01
|
|
23 -0.2228745988E+01
|
|
24 -0.3298145243E-15
|
|
25 -0.6829817224E+00
|
|
26 0.3284199243E+00
|
|
27 0.3545618014E+00
|
|
28 0.1011427302E+01
|
|
29 0.2562875634E-15
|
|
30 -0.2348836670E-15
|
|
31 0.1259734316E+00
|
|
32 0.4294025595E+00
|
|
33 -0.5057596575E+01
|
|
34 0.2094657512E+00
|
|
35 -0.2599167379E+00
|
|
36 -0.2531815405E-15
|
|
37 -0.2181045402E+01
|
|
38 -0.1445570685E+01
|
|
39 -0.1961970796E-15
|
|
40 0.6073390536E-02
|
|
41 -0.7722502130E-01
|
|
42 0.7115121544E-01
|
|
43 0.2791709826E+00
|
|
44 -0.5322598487E-15
|
|
45 -0.1254595814E-15
|
|
46 -0.1377482010E-01
|
|
47 -0.6925580239E-02
|
|
48 0.2808596773E+01
|
|
49 -0.1614633654E+00
|
|
50 0.8649663130E-01
|
|
51 -0.2741108305E-15
|
|
52 -0.1743789116E-01
|
|
53 0.1339606097E+01
|
|
54 0.2318036360E-15
|
|
55 0.1305532308E+00
|
|
56 -0.8798991771E-01
|
|
57 -0.4256326404E-01
|
|
58 0.7564453112E-02
|
|
59 -0.3591356988E-15
|
|
60 0.5241908929E-15
|
|
61 0.7268690533E-01
|
|
62 0.2298279704E+00
|
|
63 -0.2483614953E+01
|
|
64 0.1420849436E-01
|
|
65 -0.8206913644E-02
|
|
66 0.4766512201E-15
|
|
67 0.1063971503E+01
|
|
68 -0.6143154010E+00
|
|
69 -0.4910283532E-15
|
|
70 -0.6092967690E-02
|
|
71 -0.7128850800E-01
|
|
72 0.7738111682E-01
|
|
73 -0.6520671090E-01
|
|
74 -0.8053891748E-17
|
|
75 -0.2077170930E-15
|
|
76 -0.1378980583E-01
|
|
77 -0.6972151553E-02
|
|
78 0.2808683022E+01
|
|
79 -0.1556297338E+00
|
|
80 0.9658778329E-01
|
|
81 -0.2484006195E-15
|
|
82 -0.1168801877E+01
|
|
83 -0.6547327613E+00
|
|
84 0.4064229215E-15
|
|
85 -0.3903066130E-01
|
|
86 0.8159483679E-01
|
|
87 -0.4256460915E-01
|
|
88 -0.1054897631E+00
|
|
89 -0.6618501247E-16
|
|
90 -0.5092117979E-17
|
|
91 0.1486948418E+01
|
|
92 0.3615168876E+00
|
|
93 0.2140848297E+00
|
|
94 -0.1236149716E+00
|
|
95 0.2842595046E-15
|
|
96 -0.2667599238E+00
|
|
97 -0.4360070220E+00
|
|
98 -0.2254499674E-01
|
|
99 0.7209961730E-01
|
|
100 -0.4305801179E-15
|
|
101 0.8611379433E-01
|
|
102 0.2127030719E+00
|
|
103 0.1846611676E-01
|
|
104 -0.1613884685E-01
|
|
105 -0.2317199376E-15
|
|
106 -0.4902741237E-01
|
|
107 -0.2311452551E+00
|
|
108 -0.2335122042E-01
|
|
109 0.1348533787E-01
|
|
110 0.3830041250E-15
|
|
111 0.8609424126E-01
|
|
112 0.2126732135E+00
|
|
113 0.2320857389E-01
|
|
114 -0.7918045594E-02
|
|
115 -0.1787208993E-15
|
|
116 -0.2667794576E+00
|
|
117 -0.4359990495E+00
|
|
118 -0.7371127478E-01
|
|
119 -0.1652327577E-01
|
|
120 -0.5239896303E-16
|
|
Sym= 1
|
|
Ene= 1.62754056738640
|
|
Spin= Alpha
|
|
Occup= 1.813392246108260E-004
|
|
1 0.7268851787E-01
|
|
2 0.2298391966E+00
|
|
3 -0.2483555946E+01
|
|
4 -0.2670552341E-05
|
|
5 0.1640416270E-01
|
|
6 -0.4102592357E-15
|
|
7 0.2495568748E-04
|
|
8 0.1228561266E+01
|
|
9 0.5572916189E-15
|
|
10 -0.1039102532E+00
|
|
11 0.2652607476E-01
|
|
12 0.7738412387E-01
|
|
13 0.1293057181E-05
|
|
14 -0.2231831001E-15
|
|
15 -0.2100850345E-15
|
|
16 -0.1377764680E-01
|
|
17 -0.6946011484E-02
|
|
18 0.2808629182E+01
|
|
19 -0.5837068476E-02
|
|
20 -0.1830705073E+00
|
|
21 0.1144262692E-15
|
|
22 0.1151398566E+01
|
|
23 -0.6848957975E+00
|
|
24 -0.6552852794E-15
|
|
25 -0.2768901568E-01
|
|
26 0.7025816630E-01
|
|
27 -0.4256909221E-01
|
|
28 0.1130825638E+00
|
|
29 -0.4768609190E-15
|
|
30 0.1255586877E-16
|
|
31 0.1259665532E+00
|
|
32 0.4293863207E+00
|
|
33 -0.5057559040E+01
|
|
34 -0.1203624733E+00
|
|
35 0.3113436481E+00
|
|
36 0.2677400242E-16
|
|
37 -0.2342407727E+01
|
|
38 -0.1166041386E+01
|
|
39 0.2555838829E-16
|
|
40 0.1529863421E+00
|
|
41 -0.2241327276E+00
|
|
42 0.7114584762E-01
|
|
43 0.1812327133E+00
|
|
44 -0.1130960994E-15
|
|
45 0.2090768597E-15
|
|
46 -0.6931087720E+00
|
|
47 -0.2830991138E+01
|
|
48 0.7974239764E+01
|
|
49 -0.3870117157E-05
|
|
50 -0.2976844416E+00
|
|
51 -0.5105955801E-16
|
|
52 0.9470394307E-05
|
|
53 0.4457549093E+01
|
|
54 -0.2444688298E-15
|
|
55 0.8341040217E+00
|
|
56 -0.1188683088E+01
|
|
57 0.3545790485E+00
|
|
58 -0.4905622292E-05
|
|
59 -0.1218488187E-15
|
|
60 -0.4809255095E-16
|
|
61 0.1259628098E+00
|
|
62 0.4293675820E+00
|
|
63 -0.5057519774E+01
|
|
64 0.1203452982E+00
|
|
65 0.3113651001E+00
|
|
66 -0.1436200769E-14
|
|
67 0.2342449162E+01
|
|
68 -0.1166038576E+01
|
|
69 0.1407549843E-14
|
|
70 0.1529786900E+00
|
|
71 -0.2241224508E+00
|
|
72 0.7114403821E-01
|
|
73 -0.1812379167E+00
|
|
74 -0.4952351520E-15
|
|
75 -0.6993396670E-16
|
|
76 -0.1377637566E-01
|
|
77 -0.6926434155E-02
|
|
78 0.2808551706E+01
|
|
79 0.5824652344E-02
|
|
80 -0.1830607680E+00
|
|
81 -0.3509145528E-15
|
|
82 -0.1151364963E+01
|
|
83 -0.6848824023E+00
|
|
84 0.2264544309E-15
|
|
85 -0.2767894044E-01
|
|
86 0.7024448060E-01
|
|
87 -0.4256551550E-01
|
|
88 -0.1130782287E+00
|
|
89 0.2637880017E-15
|
|
90 -0.1303231598E-15
|
|
91 0.8612306127E-01
|
|
92 0.2126959410E+00
|
|
93 -0.4745166785E-02
|
|
94 0.2405957109E-01
|
|
95 0.4714369543E-15
|
|
96 -0.2667600304E+00
|
|
97 -0.4359946174E+00
|
|
98 0.5117318564E-01
|
|
99 -0.5557831604E-01
|
|
100 0.2291167353E-15
|
|
101 0.1486913572E+01
|
|
102 0.3615050635E+00
|
|
103 0.9195543544E-05
|
|
104 0.2471914514E+00
|
|
105 0.1249643428E-15
|
|
106 -0.2667546182E+00
|
|
107 -0.4360359124E+00
|
|
108 -0.5116955408E-01
|
|
109 -0.5557055258E-01
|
|
110 0.4953333560E-15
|
|
111 0.8610296541E-01
|
|
112 0.2126829215E+00
|
|
113 0.4745103490E-02
|
|
114 0.2406409130E-01
|
|
115 0.3959322077E-15
|
|
116 -0.4904274633E-01
|
|
117 -0.2311240788E+00
|
|
118 -0.8833833932E-05
|
|
119 -0.2695742586E-01
|
|
120 0.3026551338E-15
|
|
Sym= 1
|
|
Ene= 1.74536691268437
|
|
Spin= Alpha
|
|
Occup= 1.419021111420090E-004
|
|
1 -0.1394268052E-01
|
|
2 -0.4415012492E-01
|
|
3 0.1501470925E+00
|
|
4 0.2052351396E-01
|
|
5 0.1966335341E-02
|
|
6 0.1101460870E-14
|
|
7 -0.1192981634E+00
|
|
8 -0.1655151840E-01
|
|
9 -0.1080318827E-14
|
|
10 -0.5752051185E-02
|
|
11 0.5302884525E-02
|
|
12 0.4487392508E-03
|
|
13 -0.8638547600E-02
|
|
14 0.7024599206E-15
|
|
15 0.2343876474E-15
|
|
16 -0.4249956896E-01
|
|
17 -0.1742959024E+00
|
|
18 0.4054932528E+00
|
|
19 0.1021303940E-01
|
|
20 0.1115368373E+00
|
|
21 -0.6347968739E-15
|
|
22 -0.2256648830E+00
|
|
23 -0.2636552884E+00
|
|
24 0.1635057318E-14
|
|
25 0.4658128096E-01
|
|
26 -0.4012941395E-01
|
|
27 -0.6452243192E-02
|
|
28 0.6463519680E-01
|
|
29 0.7928967026E-15
|
|
30 -0.1811533175E-15
|
|
31 -0.1565202441E+00
|
|
32 -0.5632037028E+00
|
|
33 0.2510320619E+00
|
|
34 0.3551808292E+00
|
|
35 0.8492122444E-01
|
|
36 0.3868980967E-15
|
|
37 0.2458870704E+00
|
|
38 -0.5255839407E+00
|
|
39 -0.1526556510E-15
|
|
40 -0.3412066044E+00
|
|
41 0.2513297899E+00
|
|
42 0.8987671502E-01
|
|
43 0.3371733452E-01
|
|
44 -0.7068726222E-15
|
|
45 -0.3250141476E-15
|
|
46 0.4029801842E-01
|
|
47 0.1544440000E+00
|
|
48 -0.4355703857E+00
|
|
49 -0.4638061306E-01
|
|
50 0.4646653546E-01
|
|
51 0.8589320297E-15
|
|
52 0.3363168209E+00
|
|
53 0.1537707332E-01
|
|
54 -0.3290436131E-15
|
|
55 -0.6029322435E-01
|
|
56 0.7964955717E-01
|
|
57 -0.1935670787E-01
|
|
58 -0.8228518308E-01
|
|
59 0.2958172346E-15
|
|
60 -0.2909695449E-15
|
|
61 0.1583723266E-01
|
|
62 0.6138069403E-01
|
|
63 -0.1425766522E+00
|
|
64 -0.3407294708E-01
|
|
65 -0.2638259553E-01
|
|
66 0.6901718082E-15
|
|
67 0.7108095365E-01
|
|
68 0.1087697362E+00
|
|
69 -0.6175090611E-15
|
|
70 -0.7400931390E-02
|
|
71 0.5230723622E-02
|
|
72 0.2169978437E-02
|
|
73 0.2745807153E-01
|
|
74 0.5243292845E-15
|
|
75 -0.9980948475E-16
|
|
76 0.1211971204E-02
|
|
77 0.4640097247E-02
|
|
78 -0.2026305061E-01
|
|
79 -0.4645467623E-03
|
|
80 0.6722780973E-03
|
|
81 -0.1585396885E-16
|
|
82 -0.2382919783E-01
|
|
83 0.6833149327E-01
|
|
84 0.3349735575E-15
|
|
85 -0.8938612482E-03
|
|
86 -0.4411527640E-03
|
|
87 0.1335473254E-02
|
|
88 0.7225091063E-02
|
|
89 0.1311257580E-15
|
|
90 -0.1505299139E-16
|
|
91 -0.4167263324E-01
|
|
92 -0.2341712084E-01
|
|
93 0.2155208675E-01
|
|
94 0.1325398250E-01
|
|
95 -0.1427002231E-15
|
|
96 0.1607571414E+00
|
|
97 0.7496173129E-01
|
|
98 0.3584944872E+00
|
|
99 0.1228848476E+01
|
|
100 -0.3089437359E-15
|
|
101 -0.3345230694E-01
|
|
102 0.3342568440E-01
|
|
103 -0.2545086907E-01
|
|
104 -0.3149488371E-01
|
|
105 -0.4778093122E-15
|
|
106 0.3085753406E-01
|
|
107 -0.1666273550E-01
|
|
108 -0.6359059317E-02
|
|
109 0.1280171805E-02
|
|
110 -0.1001566172E-14
|
|
111 -0.3828776883E-02
|
|
112 -0.1144429867E-02
|
|
113 0.2824773630E-02
|
|
114 -0.2928038586E-02
|
|
115 -0.2723187415E-15
|
|
116 -0.2076256381E-01
|
|
117 0.1191654516E-01
|
|
118 0.3285593025E-02
|
|
119 0.1215589237E-02
|
|
120 -0.2151715376E-15
|
|
Sym= 1
|
|
Ene= 1.74602256560951
|
|
Spin= Alpha
|
|
Occup= 1.361667797892510E-004
|
|
1 0.4030960186E-01
|
|
2 0.1544939385E+00
|
|
3 -0.4356640538E+00
|
|
4 0.4639533576E-01
|
|
5 -0.4644958996E-01
|
|
6 -0.7397202384E-15
|
|
7 -0.3363706931E+00
|
|
8 -0.1538918648E-01
|
|
9 0.4690861382E-15
|
|
10 -0.6028842552E-01
|
|
11 0.7964484277E-01
|
|
12 -0.1935679234E-01
|
|
13 -0.8228457962E-01
|
|
14 -0.1089108137E-15
|
|
15 -0.3946561907E-15
|
|
16 0.1585372933E-01
|
|
17 0.6145580732E-01
|
|
18 -0.1427468799E+00
|
|
19 0.3406857222E-01
|
|
20 0.2637693055E-01
|
|
21 0.2503611802E-15
|
|
22 -0.7109460014E-01
|
|
23 -0.1087045629E+00
|
|
24 -0.2730486743E-15
|
|
25 -0.7381451250E-02
|
|
26 0.5221262194E-02
|
|
27 0.2159959752E-02
|
|
28 0.2744044670E-01
|
|
29 0.1817810282E-15
|
|
30 0.2249334991E-15
|
|
31 0.1210946188E-02
|
|
32 0.4630372793E-02
|
|
33 -0.2024698937E-01
|
|
34 0.4574258435E-03
|
|
35 -0.6791917452E-03
|
|
36 0.3019483608E-15
|
|
37 0.2380011625E-01
|
|
38 -0.6822602273E-01
|
|
39 -0.8479006777E-15
|
|
40 -0.8929480354E-03
|
|
41 -0.4415590891E-03
|
|
42 0.1334966358E-02
|
|
43 0.7223690826E-02
|
|
44 -0.3526378955E-15
|
|
45 0.5782229228E-15
|
|
46 -0.1394477266E-01
|
|
47 -0.4415852827E-01
|
|
48 0.1501746615E+00
|
|
49 -0.2053350066E-01
|
|
50 -0.1977507960E-02
|
|
51 -0.5833685005E-15
|
|
52 0.1191864377E+00
|
|
53 0.1654437001E-01
|
|
54 0.7619207398E-15
|
|
55 -0.5761862656E-02
|
|
56 0.5314003156E-02
|
|
57 0.4474320564E-03
|
|
58 -0.8640521574E-02
|
|
59 -0.2764704130E-16
|
|
60 0.4342111586E-16
|
|
61 -0.4251040150E-01
|
|
62 -0.1743435173E+00
|
|
63 0.4055832197E+00
|
|
64 -0.1023909314E-01
|
|
65 -0.1115536732E+00
|
|
66 -0.6797684091E-15
|
|
67 0.2256966432E+00
|
|
68 0.2635567913E+00
|
|
69 0.1278771760E-15
|
|
70 0.4658657595E-01
|
|
71 -0.4014004715E-01
|
|
72 -0.6446904968E-02
|
|
73 0.6465022136E-01
|
|
74 -0.1887560534E-15
|
|
75 -0.4581426573E-15
|
|
76 -0.1565133190E+00
|
|
77 -0.5631685888E+00
|
|
78 0.2511387588E+00
|
|
79 -0.3551553273E+00
|
|
80 -0.8492811394E-01
|
|
81 -0.1851148656E-15
|
|
82 -0.2459671215E+00
|
|
83 0.5255725615E+00
|
|
84 -0.2390133374E-15
|
|
85 -0.3412205906E+00
|
|
86 0.2513534058E+00
|
|
87 0.8986708537E-01
|
|
88 0.3373616846E-01
|
|
89 -0.3140915224E-16
|
|
90 -0.1006236618E-15
|
|
91 0.3081791370E-01
|
|
92 -0.1665299323E-01
|
|
93 0.6346825762E-02
|
|
94 -0.1274778897E-02
|
|
95 0.2792065720E-15
|
|
96 -0.3834656444E-02
|
|
97 -0.1135906012E-02
|
|
98 -0.2824797008E-02
|
|
99 0.2921961715E-02
|
|
100 0.3397050216E-15
|
|
101 -0.2079903935E-01
|
|
102 0.1193022042E-01
|
|
103 -0.3280626786E-02
|
|
104 -0.1223949822E-02
|
|
105 0.1965815799E-15
|
|
106 -0.4167923932E-01
|
|
107 -0.2345132789E-01
|
|
108 -0.2155710274E-01
|
|
109 -0.1324843388E-01
|
|
110 0.8385584875E-15
|
|
111 0.1607513260E+00
|
|
112 0.7498862374E-01
|
|
113 -0.3584334469E+00
|
|
114 -0.1228863731E+01
|
|
115 0.4516206311E-15
|
|
116 -0.3344041277E-01
|
|
117 0.3341363146E-01
|
|
118 0.2545773800E-01
|
|
119 0.3150397224E-01
|
|
120 0.4228712979E-15
|
|
Sym= 1
|
|
Ene= 1.87435442205242
|
|
Spin= Alpha
|
|
Occup= 1.359749982150970E-004
|
|
1 0.1238358568E-01
|
|
2 0.2720676165E-02
|
|
3 -0.5398784069E+00
|
|
4 0.1352841084E+00
|
|
5 -0.1445059946E+00
|
|
6 0.9763489402E-15
|
|
7 -0.2523262138E+00
|
|
8 0.2755526789E+00
|
|
9 -0.4347093302E-15
|
|
10 -0.2833488248E+00
|
|
11 0.2264696790E+00
|
|
12 0.5687893754E-01
|
|
13 0.2389314473E+00
|
|
14 -0.3279526064E-16
|
|
15 -0.6404631941E-15
|
|
16 -0.1290540255E+00
|
|
17 -0.4158664033E+00
|
|
18 0.2197596366E+01
|
|
19 -0.1835448902E+00
|
|
20 0.5272745928E-01
|
|
21 0.9833806647E-16
|
|
22 0.5195104229E+00
|
|
23 -0.1163477048E+01
|
|
24 -0.1124727557E-15
|
|
25 -0.7106273725E+00
|
|
26 0.1509019151E+01
|
|
27 -0.7983918182E+00
|
|
28 -0.1564459318E-02
|
|
29 -0.6657033653E-15
|
|
30 -0.3458120608E-15
|
|
31 -0.1798274944E+00
|
|
32 -0.6948244853E+00
|
|
33 -0.1431114020E+01
|
|
34 0.2705662098E-01
|
|
35 -0.6389365219E+00
|
|
36 0.5884044785E-15
|
|
37 -0.3981460631E+00
|
|
38 -0.5818813660E+00
|
|
39 0.3096071457E-17
|
|
40 0.7190762536E-01
|
|
41 -0.2535109528E+00
|
|
42 0.1816027503E+00
|
|
43 -0.1227875220E-01
|
|
44 0.7725215634E-15
|
|
45 -0.2115682689E-15
|
|
46 -0.6973326197E-02
|
|
47 -0.1756511194E-01
|
|
48 0.6699960717E+00
|
|
49 -0.2661851203E-01
|
|
50 0.9354134309E-03
|
|
51 0.1277032258E-14
|
|
52 0.1638030317E+00
|
|
53 0.3816586420E+00
|
|
54 -0.9611771524E-15
|
|
55 0.5557534764E-01
|
|
56 -0.2759725752E-01
|
|
57 -0.2797859843E-01
|
|
58 0.1603619591E-01
|
|
59 0.1964080870E-15
|
|
60 -0.3378681734E-16
|
|
61 0.1436281491E-01
|
|
62 0.3886038407E-01
|
|
63 -0.4792747564E+00
|
|
64 0.1572907219E-01
|
|
65 0.1430743119E-01
|
|
66 0.2039668067E-15
|
|
67 0.2848479542E+00
|
|
68 0.6289800453E-02
|
|
69 -0.2669958665E-15
|
|
70 0.1019075284E-02
|
|
71 -0.2774786610E-01
|
|
72 0.2672853286E-01
|
|
73 -0.4828278310E-01
|
|
74 -0.7231858041E-16
|
|
75 0.7053238748E-15
|
|
76 0.5538144756E-01
|
|
77 0.2278095458E+00
|
|
78 0.2017026137E+00
|
|
79 -0.1500099858E+00
|
|
80 0.7480267278E-01
|
|
81 0.1243233614E-15
|
|
82 -0.8545009629E-01
|
|
83 0.6885313152E-01
|
|
84 -0.5493742106E-15
|
|
85 -0.3786890447E-01
|
|
86 0.4433749757E-01
|
|
87 -0.6468197139E-02
|
|
88 -0.1124037836E+00
|
|
89 0.3094799160E-15
|
|
90 0.1888587678E-15
|
|
91 -0.4250222472E-01
|
|
92 0.2092484995E+00
|
|
93 -0.1317418841E+00
|
|
94 -0.1617182915E+00
|
|
95 -0.3236470848E-15
|
|
96 0.5627302388E-01
|
|
97 -0.2122105695E+00
|
|
98 0.3657449032E-01
|
|
99 0.1900413181E-01
|
|
100 0.1798039913E-15
|
|
101 0.4258544517E-01
|
|
102 0.4408313585E-01
|
|
103 0.7068953628E-02
|
|
104 -0.5953659334E-02
|
|
105 0.3367780803E-15
|
|
106 -0.3010655666E-01
|
|
107 -0.3572741692E-01
|
|
108 -0.7161672011E-03
|
|
109 -0.2735442228E-02
|
|
110 -0.5517885945E-15
|
|
111 0.6450129139E-01
|
|
112 -0.3729246227E-01
|
|
113 -0.1721488487E-01
|
|
114 -0.1788336786E-01
|
|
115 0.1308536331E-15
|
|
116 -0.1701993171E+00
|
|
117 0.1017207376E+00
|
|
118 -0.7241212756E-01
|
|
119 0.4557198765E-01
|
|
120 -0.1142140593E-15
|
|
Sym= 1
|
|
Ene= 1.79342828069081
|
|
Spin= Alpha
|
|
Occup= 1.303683303488120E-004
|
|
1 -0.6835880859E-03
|
|
2 -0.5832191301E-02
|
|
3 0.1461641317E-01
|
|
4 -0.7276394962E-06
|
|
5 0.1546180584E-02
|
|
6 -0.4658410794E-16
|
|
7 0.8065443694E-04
|
|
8 0.1018456217E-01
|
|
9 -0.3195584656E-15
|
|
10 -0.2587353050E-01
|
|
11 0.2056996115E-01
|
|
12 0.5305010684E-02
|
|
13 -0.1695868605E-05
|
|
14 -0.9264860215E-16
|
|
15 -0.4319060443E-15
|
|
16 0.1030249652E-01
|
|
17 0.2926156294E-01
|
|
18 -0.1983128755E-01
|
|
19 -0.7259351884E-02
|
|
20 -0.4127314393E-02
|
|
21 -0.6745396528E-15
|
|
22 -0.1916792679E-01
|
|
23 0.4009613435E-02
|
|
24 0.7475569832E-15
|
|
25 -0.1784001588E-01
|
|
26 0.1637062603E-01
|
|
27 0.1469178642E-02
|
|
28 0.4417912998E-01
|
|
29 -0.1513157018E-15
|
|
30 -0.2861603786E-15
|
|
31 -0.4956388012E-01
|
|
32 -0.1603087292E+00
|
|
33 0.4676366410E-01
|
|
34 -0.7905865110E-01
|
|
35 0.5377138557E-01
|
|
36 -0.3143252681E-15
|
|
37 0.5517557621E-02
|
|
38 -0.6108410338E-01
|
|
39 0.2248945804E-15
|
|
40 0.7914830783E-01
|
|
41 -0.6044060205E-01
|
|
42 -0.1870779648E-01
|
|
43 0.9817276181E-01
|
|
44 -0.1427758928E-15
|
|
45 0.1525939798E-15
|
|
46 -0.4072058715E+00
|
|
47 -0.2142554133E+01
|
|
48 0.1157470737E+01
|
|
49 0.3044648616E-04
|
|
50 0.1987636272E+01
|
|
51 -0.2390089704E-15
|
|
52 -0.1404873396E-03
|
|
53 -0.5925716201E+00
|
|
54 0.1274767428E-15
|
|
55 0.5379049261E+00
|
|
56 -0.6946286969E+00
|
|
57 0.1567250926E+00
|
|
58 -0.8720352703E-04
|
|
59 0.3575557859E-15
|
|
60 0.4644164348E-15
|
|
61 -0.4955810286E-01
|
|
62 -0.1602904770E+00
|
|
63 0.4677651528E-01
|
|
64 0.7902290893E-01
|
|
65 0.5374683454E-01
|
|
66 -0.5331934743E-15
|
|
67 -0.5674636630E-02
|
|
68 -0.6122764074E-01
|
|
69 0.1079321660E-14
|
|
70 0.7919338447E-01
|
|
71 -0.6048803306E-01
|
|
72 -0.1870559080E-01
|
|
73 -0.9816839722E-01
|
|
74 0.5262935748E-15
|
|
75 0.2388287928E-15
|
|
76 0.1030713939E-01
|
|
77 0.2929531862E-01
|
|
78 -0.1985467907E-01
|
|
79 0.7260272162E-02
|
|
80 -0.4156289871E-02
|
|
81 -0.8214697856E-16
|
|
82 0.1926301971E-01
|
|
83 0.3842360828E-02
|
|
84 0.5048477193E-16
|
|
85 -0.1785489388E-01
|
|
86 0.1638971584E-01
|
|
87 0.1464745838E-02
|
|
88 -0.4418687076E-01
|
|
89 -0.1555088492E-16
|
|
90 -0.4802787433E-16
|
|
91 0.4151815491E-01
|
|
92 -0.2817157502E-01
|
|
93 0.1271595778E-01
|
|
94 -0.3114383283E-02
|
|
95 0.1195273399E-15
|
|
96 -0.9886389898E-01
|
|
97 0.4361612348E-01
|
|
98 -0.1780291179E-01
|
|
99 -0.2809261422E-01
|
|
100 -0.1865080573E-15
|
|
101 0.2928244133E+01
|
|
102 -0.1368752190E+01
|
|
103 -0.5645583803E-04
|
|
104 0.9897115353E+00
|
|
105 0.3386071515E-15
|
|
106 -0.9883800344E-01
|
|
107 0.4365878891E-01
|
|
108 0.1780032161E-01
|
|
109 -0.2809681036E-01
|
|
110 0.3898802250E-15
|
|
111 0.4152137132E-01
|
|
112 -0.2814303423E-01
|
|
113 -0.1272927175E-01
|
|
114 -0.3112712068E-02
|
|
115 0.2156553110E-15
|
|
116 -0.2461863125E-01
|
|
117 0.7526992664E-02
|
|
118 -0.1586440786E-05
|
|
119 0.5565766956E-02
|
|
120 0.1632011353E-15
|
|
Sym= 1
|
|
Ene= 1.87435442205242
|
|
Spin= Alpha
|
|
Occup= 1.302832846210220E-004
|
|
1 0.6969469049E-02
|
|
2 0.1755272558E-01
|
|
3 -0.6699047897E+00
|
|
4 0.2661504449E-01
|
|
5 0.9331210263E-03
|
|
6 0.3974617571E-16
|
|
7 -0.1638504977E+00
|
|
8 0.3816364130E+00
|
|
9 0.9512642984E-15
|
|
10 -0.5555297505E-01
|
|
11 0.2758090975E-01
|
|
12 0.2797257290E-01
|
|
13 0.1603132929E-01
|
|
14 -0.1680369951E-15
|
|
15 -0.1900192609E-15
|
|
16 0.1798268128E+00
|
|
17 0.6948157969E+00
|
|
18 0.1431030345E+01
|
|
19 -0.2705748253E-01
|
|
20 -0.6389027401E+00
|
|
21 0.1383072969E-14
|
|
22 0.3981488312E+00
|
|
23 -0.5820059181E+00
|
|
24 -0.2620178164E-14
|
|
25 -0.7191286728E-01
|
|
26 0.2535264870E+00
|
|
27 -0.1816132144E+00
|
|
28 -0.1230759520E-01
|
|
29 -0.2268088545E-15
|
|
30 0.7450411196E-15
|
|
31 0.1290414983E+00
|
|
32 0.4158051665E+00
|
|
33 -0.2197638839E+01
|
|
34 0.1836384978E+00
|
|
35 0.5284698135E-01
|
|
36 -0.3106973596E-15
|
|
37 -0.5195151786E+00
|
|
38 -0.1163548014E+01
|
|
39 0.1354212467E-14
|
|
40 0.7106265612E+00
|
|
41 -0.1509002579E+01
|
|
42 0.7983755613E+00
|
|
43 -0.1648295503E-02
|
|
44 0.6717365150E-15
|
|
45 -0.4381517002E-15
|
|
46 -0.1238651410E-01
|
|
47 -0.2737481348E-02
|
|
48 0.5397434437E+00
|
|
49 -0.1353011824E+00
|
|
50 -0.1445288353E+00
|
|
51 0.1365960382E-15
|
|
52 0.2522948125E+00
|
|
53 0.2754937481E+00
|
|
54 -0.6288030272E-15
|
|
55 0.2833412774E+00
|
|
56 -0.2264711418E+00
|
|
57 -0.5686992894E-01
|
|
58 0.2389178770E+00
|
|
59 -0.1035417166E-15
|
|
60 -0.4571414086E-15
|
|
61 -0.5538446283E-01
|
|
62 -0.2278196823E+00
|
|
63 -0.2016075204E+00
|
|
64 0.1500161479E+00
|
|
65 0.7477578751E-01
|
|
66 0.9502159620E-16
|
|
67 0.8537975065E-01
|
|
68 0.6883906239E-01
|
|
69 0.6684824793E-15
|
|
70 0.3788683295E-01
|
|
71 -0.4434705278E-01
|
|
72 0.6459977443E-02
|
|
73 -0.1123916126E+00
|
|
74 0.2314926638E-15
|
|
75 0.4700861242E-15
|
|
76 -0.1436521924E-01
|
|
77 -0.3887387565E-01
|
|
78 0.4792862439E+00
|
|
79 -0.1570701605E-01
|
|
80 0.1430946164E-01
|
|
81 0.1625044713E-15
|
|
82 -0.2848600831E+00
|
|
83 0.6250641259E-02
|
|
84 -0.4136182538E-15
|
|
85 -0.1023153263E-02
|
|
86 0.2775157700E-01
|
|
87 -0.2672836994E-01
|
|
88 -0.4827352137E-01
|
|
89 0.6117077521E-15
|
|
90 -0.8890978012E-15
|
|
91 -0.5627250532E-01
|
|
92 0.2122620114E+00
|
|
93 -0.3657445233E-01
|
|
94 0.1901281054E-01
|
|
95 -0.2375425016E-15
|
|
96 0.4264282904E-01
|
|
97 -0.2092862949E+00
|
|
98 0.1317924341E+00
|
|
99 -0.1617034764E+00
|
|
100 -0.1435147882E-15
|
|
101 0.1702143456E+00
|
|
102 -0.1017462467E+00
|
|
103 0.7240451675E-01
|
|
104 0.4557529715E-01
|
|
105 0.2359937072E-15
|
|
106 -0.6448567106E-01
|
|
107 0.3729131844E-01
|
|
108 0.1721866901E-01
|
|
109 -0.1788210173E-01
|
|
110 -0.2261734643E-15
|
|
111 0.3010126799E-01
|
|
112 0.3575449907E-01
|
|
113 0.7134465182E-03
|
|
114 -0.2732729504E-02
|
|
115 0.1559875521E-15
|
|
116 -0.4257103516E-01
|
|
117 -0.4407142896E-01
|
|
118 -0.7074603610E-02
|
|
119 -0.5963042007E-02
|
|
120 -0.3502492194E-15
|
|
Sym= 1
|
|
Ene= 1.80668772446898
|
|
Spin= Alpha
|
|
Occup= 1.245466858681690E-004
|
|
1 -0.1584151315E-01
|
|
2 -0.6141077130E-01
|
|
3 0.1425184039E+00
|
|
4 0.3989811122E-01
|
|
5 0.1632351953E-01
|
|
6 0.1304968627E-14
|
|
7 -0.1296692524E+00
|
|
8 -0.7109916554E-02
|
|
9 -0.1468664952E-14
|
|
10 -0.2265012428E-01
|
|
11 0.2481951620E-01
|
|
12 -0.2169832594E-02
|
|
13 -0.7424520603E-02
|
|
14 -0.8754150808E-16
|
|
15 -0.1754234211E-16
|
|
16 -0.4030661012E-01
|
|
17 -0.1544719750E+00
|
|
18 0.4358874703E+00
|
|
19 -0.1705642046E-01
|
|
20 0.6336978997E-01
|
|
21 -0.1937184273E-15
|
|
22 -0.1812847158E+00
|
|
23 -0.2836578660E+00
|
|
24 0.5791833335E-15
|
|
25 0.1705295275E-01
|
|
26 -0.3639994495E-01
|
|
27 0.1934689395E-01
|
|
28 0.1110990502E+00
|
|
29 0.1298668606E-15
|
|
30 -0.5122496982E-15
|
|
31 0.1565654413E+00
|
|
32 0.5633866203E+00
|
|
33 -0.2513866431E+00
|
|
34 -0.2512228958E+00
|
|
35 -0.2651699184E+00
|
|
36 0.8081227486E-16
|
|
37 0.3319117606E+00
|
|
38 -0.4758916297E+00
|
|
39 0.1485921146E-15
|
|
40 -0.1284414623E+00
|
|
41 0.2183291081E+00
|
|
42 -0.8988827829E-01
|
|
43 0.2794405748E+00
|
|
44 -0.3699654934E-15
|
|
45 -0.2703706611E-15
|
|
46 0.4249271670E-01
|
|
47 0.1742705212E+00
|
|
48 -0.4052878567E+00
|
|
49 -0.1017241961E+00
|
|
50 0.4686731768E-01
|
|
51 0.1256092119E-15
|
|
52 0.3410869354E+00
|
|
53 0.6379394923E-01
|
|
54 -0.7053262848E-15
|
|
55 -0.3003373836E-01
|
|
56 0.2358181642E-01
|
|
57 0.6451428403E-02
|
|
58 -0.7567110392E-01
|
|
59 0.5319801767E-16
|
|
60 0.2131578128E-15
|
|
61 0.1394168071E-01
|
|
62 0.4415754718E-01
|
|
63 -0.1502638555E+00
|
|
64 -0.1194060857E-01
|
|
65 -0.1681368154E-01
|
|
66 0.2240898501E-15
|
|
67 0.7393661352E-01
|
|
68 0.9493535485E-01
|
|
69 0.1072712189E-14
|
|
70 0.3948393974E-02
|
|
71 -0.3491598457E-02
|
|
72 -0.4564030581E-03
|
|
73 0.9852515625E-02
|
|
74 -0.1858052794E-15
|
|
75 0.4335878120E-15
|
|
76 -0.1209104147E-02
|
|
77 -0.4622456839E-02
|
|
78 0.2033681715E-01
|
|
79 -0.3366548119E-03
|
|
80 0.7330704685E-03
|
|
81 0.5946450408E-16
|
|
82 -0.4724706250E-01
|
|
83 0.5468828729E-01
|
|
84 -0.5389208412E-15
|
|
85 -0.4866974232E-02
|
|
86 0.6200524340E-02
|
|
87 -0.1334050759E-02
|
|
88 -0.3379731348E-02
|
|
89 -0.5074900104E-16
|
|
90 -0.2284074645E-15
|
|
91 0.3345648643E-01
|
|
92 -0.3335935674E-01
|
|
93 0.3999724755E-01
|
|
94 0.6301580457E-02
|
|
95 0.3249040664E-15
|
|
96 -0.1610533917E+00
|
|
97 -0.7497507965E-01
|
|
98 -0.1243557552E+01
|
|
99 0.3037795862E+00
|
|
100 -0.4486268384E-15
|
|
101 0.4167701071E-01
|
|
102 0.2344836200E-01
|
|
103 -0.2225009001E-01
|
|
104 -0.1205317248E-01
|
|
105 -0.1042626386E-15
|
|
106 0.2077410196E-01
|
|
107 -0.1192165325E-01
|
|
108 -0.2690755340E-02
|
|
109 -0.2235824186E-02
|
|
110 -0.4460254462E-15
|
|
111 0.3809868655E-02
|
|
112 0.1163240353E-02
|
|
113 0.1128410479E-02
|
|
114 -0.3902345378E-02
|
|
115 0.3261484277E-15
|
|
116 -0.3082310530E-01
|
|
117 0.1662271014E-01
|
|
118 0.2076438444E-02
|
|
119 0.6149533524E-02
|
|
120 -0.1605027942E-15
|
|
Sym= 1
|
|
Ene= 1.57167312304547
|
|
Spin= Alpha
|
|
Occup= 7.376595652873600E-005
|
|
1 0.2116305842E+00
|
|
2 0.5999555464E+00
|
|
3 -0.7409183493E+01
|
|
4 -0.2716166236E+00
|
|
5 0.1995948630E+00
|
|
6 -0.4892250432E-15
|
|
7 -0.4543313534E+00
|
|
8 0.3534186094E+01
|
|
9 0.4028675638E-15
|
|
10 0.2583411473E+00
|
|
11 -0.5224164696E+00
|
|
12 0.2640756159E+00
|
|
13 0.8199142729E-01
|
|
14 -0.1760731943E-15
|
|
15 -0.1285963481E-15
|
|
16 -0.4681083273E-01
|
|
17 -0.1425701132E+00
|
|
18 0.3825676161E+01
|
|
19 0.1028829070E+00
|
|
20 0.1841474928E-01
|
|
21 0.2423940165E-15
|
|
22 0.1564402741E+01
|
|
23 -0.8299793675E+00
|
|
24 -0.8984444239E-15
|
|
25 0.6993341299E-01
|
|
26 -0.3034459466E-01
|
|
27 -0.3958853260E-01
|
|
28 -0.7795726033E-01
|
|
29 -0.3308579618E-15
|
|
30 0.8123617575E-15
|
|
31 0.1133376125E+00
|
|
32 0.3731732127E+00
|
|
33 -0.3275834630E+01
|
|
34 -0.1297443189E-02
|
|
35 -0.7397703246E-03
|
|
36 -0.1493447879E-15
|
|
37 -0.1343273139E+01
|
|
38 -0.7755698513E+00
|
|
39 0.1018121602E-14
|
|
40 -0.6497247661E-01
|
|
41 -0.1966729798E-01
|
|
42 0.8463869228E-01
|
|
43 -0.4528678014E-01
|
|
44 0.4951755875E-15
|
|
45 0.5350811467E-15
|
|
46 -0.4682372218E-01
|
|
47 -0.1426223416E+00
|
|
48 0.3825728844E+01
|
|
49 0.6738008388E-01
|
|
50 0.7988430852E-01
|
|
51 0.6011046583E-15
|
|
52 0.6346617503E-01
|
|
53 0.1769861864E+01
|
|
54 -0.1395273562E-14
|
|
55 -0.6374406966E-01
|
|
56 0.1033291724E+00
|
|
57 -0.3958521096E-01
|
|
58 0.1114426234E-01
|
|
59 -0.1319364544E-16
|
|
60 -0.6620013853E-15
|
|
61 0.2116261447E+00
|
|
62 0.5999417906E+00
|
|
63 -0.7409232770E+01
|
|
64 0.3704168828E-01
|
|
65 -0.3350518123E+00
|
|
66 -0.5908691863E-15
|
|
67 0.2833550501E+01
|
|
68 -0.2160549915E+01
|
|
69 0.8561576660E-15
|
|
70 -0.2657182644E+00
|
|
71 0.1643354539E-02
|
|
72 0.2640746946E+00
|
|
73 0.4313716431E+00
|
|
74 -0.1052850035E-15
|
|
75 0.2760307245E-15
|
|
76 -0.8738034035E+00
|
|
77 -0.3313816900E+01
|
|
78 0.1211247251E+02
|
|
79 0.6818229077E+00
|
|
80 0.3936183243E+00
|
|
81 -0.1409227898E-15
|
|
82 -0.5268903862E+01
|
|
83 -0.3041995142E+01
|
|
84 0.2225161496E-15
|
|
85 0.8707026999E+00
|
|
86 -0.2071790553E-01
|
|
87 -0.8499853435E+00
|
|
88 0.8914449590E+00
|
|
89 -0.3884355776E-15
|
|
90 -0.1869973348E-15
|
|
91 -0.7689679661E-01
|
|
92 0.3690348113E+00
|
|
93 -0.7165139409E-01
|
|
94 0.3475148544E-01
|
|
95 0.1462918225E-16
|
|
96 0.5460190597E-01
|
|
97 -0.3459306050E+00
|
|
98 0.5698091742E-01
|
|
99 0.3290200571E-01
|
|
100 0.2796683575E-15
|
|
101 -0.7688341824E-01
|
|
102 0.3690452795E+00
|
|
103 -0.5733400150E-02
|
|
104 -0.7942238462E-01
|
|
105 0.2431171477E-15
|
|
106 0.4594351580E+00
|
|
107 -0.1018309695E+01
|
|
108 -0.2097778374E+00
|
|
109 0.1408274724E+00
|
|
110 0.2331466983E-15
|
|
111 -0.1058872551E+01
|
|
112 0.1927879487E+01
|
|
113 0.4731214943E+00
|
|
114 0.2731458564E+00
|
|
115 0.2542860041E-15
|
|
116 0.4594669525E+00
|
|
117 -0.1018320756E+01
|
|
118 0.1707061586E-01
|
|
119 -0.2520886979E+00
|
|
120 -0.6999941467E-16
|
|
Sym= 1
|
|
Ene= 1.80686062838443
|
|
Spin= Alpha
|
|
Occup= 3.586455989066870E-005
|
|
1 0.1584324583E-01
|
|
2 0.6140506886E-01
|
|
3 -0.1426714099E+00
|
|
4 0.3990875674E-01
|
|
5 -0.1631528504E-01
|
|
6 0.6319620113E-15
|
|
7 -0.1297113527E+00
|
|
8 0.7198477455E-02
|
|
9 -0.1618938064E-14
|
|
10 0.2263222932E-01
|
|
11 -0.2479573565E-01
|
|
12 0.2163947981E-02
|
|
13 -0.7421449990E-02
|
|
14 -0.2222032581E-15
|
|
15 0.1675182652E-15
|
|
16 0.1217417926E-02
|
|
17 0.4669502554E-02
|
|
18 -0.2026765464E-01
|
|
19 -0.3480084012E-03
|
|
20 -0.7501328103E-03
|
|
21 -0.6727205687E-15
|
|
22 -0.4717290685E-01
|
|
23 -0.5472039354E-01
|
|
24 0.1571392115E-14
|
|
25 0.4860874262E-02
|
|
26 -0.6190273549E-02
|
|
27 0.1329318416E-02
|
|
28 -0.3370536310E-02
|
|
29 0.7033658037E-15
|
|
30 -0.2177417612E-15
|
|
31 -0.1393733762E-01
|
|
32 -0.4413709381E-01
|
|
33 0.1500977622E+00
|
|
34 -0.1198924890E-01
|
|
35 0.1677784362E-01
|
|
36 0.6183208817E-16
|
|
37 0.7388139885E-01
|
|
38 -0.9492224038E-01
|
|
39 -0.1278022157E-14
|
|
40 -0.3924564332E-02
|
|
41 0.3469193498E-02
|
|
42 0.4545559510E-03
|
|
43 0.9883057565E-02
|
|
44 -0.3177641496E-17
|
|
45 -0.1184909252E-15
|
|
46 -0.4251361408E-01
|
|
47 -0.1743514212E+00
|
|
48 0.4056117800E+00
|
|
49 -0.1017285749E+00
|
|
50 -0.4687332215E-01
|
|
51 -0.3354364565E-15
|
|
52 0.3410594795E+00
|
|
53 -0.6373016732E-01
|
|
54 -0.6228524300E-16
|
|
55 0.3005940193E-01
|
|
56 -0.2359908263E-01
|
|
57 -0.6459825130E-02
|
|
58 -0.7567657179E-01
|
|
59 0.3346935784E-16
|
|
60 0.2912024951E-15
|
|
61 -0.1565330313E+00
|
|
62 -0.5632479006E+00
|
|
63 0.2513167110E+00
|
|
64 -0.2510810373E+00
|
|
65 0.2651291154E+00
|
|
66 -0.2866104576E-15
|
|
67 0.3320774645E+00
|
|
68 0.4758488295E+00
|
|
69 0.2534832834E-15
|
|
70 0.1285135212E+00
|
|
71 -0.2183764554E+00
|
|
72 0.8986303385E-01
|
|
73 0.2794065465E+00
|
|
74 -0.4986031532E-15
|
|
75 0.7767555161E-16
|
|
76 0.4030606911E-01
|
|
77 0.1544700829E+00
|
|
78 -0.4357453958E+00
|
|
79 -0.1706514020E-01
|
|
80 -0.6341137633E-01
|
|
81 0.1260697693E-14
|
|
82 -0.1814355260E+00
|
|
83 0.2836749106E+00
|
|
84 -0.1171137444E-14
|
|
85 -0.1706654895E-01
|
|
86 0.3642003504E-01
|
|
87 -0.1935370804E-01
|
|
88 0.1111025166E+00
|
|
89 0.1207596548E-15
|
|
90 -0.2683787415E-16
|
|
91 -0.3827533087E-02
|
|
92 -0.1138743944E-02
|
|
93 0.1117902923E-02
|
|
94 0.3908154517E-02
|
|
95 0.2785341073E-16
|
|
96 -0.2082625510E-01
|
|
97 0.1194106824E-01
|
|
98 -0.2705416142E-02
|
|
99 0.2228406686E-02
|
|
100 0.4458914881E-15
|
|
101 -0.4166560861E-01
|
|
102 -0.2347666782E-01
|
|
103 -0.2224154192E-01
|
|
104 0.1205854564E-01
|
|
105 0.1621398654E-15
|
|
106 0.1607413899E+00
|
|
107 0.7502510413E-01
|
|
108 -0.1243439857E+01
|
|
109 -0.3040191790E+00
|
|
110 0.2325493922E-15
|
|
111 -0.3341772470E-01
|
|
112 0.3337668154E-01
|
|
113 0.3999609294E-01
|
|
114 -0.6307206250E-02
|
|
115 -0.1168243043E-15
|
|
116 0.3079159380E-01
|
|
117 -0.1663706649E-01
|
|
118 0.2073110024E-02
|
|
119 -0.6133170320E-02
|
|
120 0.1335713814E-15
|