12151 lines
342 KiB
Plaintext
12151 lines
342 KiB
Plaintext
[Molden Format]
|
|
[Atoms] Angs
|
|
C 1 6 0.0000000000 0.6887287099 -1.2253250788
|
|
C 2 6 0.0000000000 -0.6887287099 -1.2253250788
|
|
C 3 6 0.0000000000 1.3190902155 0.0185922013
|
|
C 4 6 0.0000000000 -1.3190902155 0.0185922013
|
|
N 5 7 0.0000000000 0.6679711884 1.1806192355
|
|
N 6 7 0.0000000000 -0.6679711884 1.1806192355
|
|
H 7 1 0.0000000000 2.3961366636 0.1021297874
|
|
H 8 1 0.0000000000 -2.3961366636 0.1021297874
|
|
H 9 1 0.0000000000 1.2647944616 -2.1377051748
|
|
H 10 1 0.0000000000 -1.2647944616 -2.1377051748
|
|
[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
|
|
0.9046000000E+04 0.7000000000E-03
|
|
0.1357000000E+04 0.5389000000E-02
|
|
0.3093000000E+03 0.2740600000E-01
|
|
0.8773000000E+02 0.1032070000E+00
|
|
0.2856000000E+02 0.2787230000E+00
|
|
0.1021000000E+02 0.4485400000E+00
|
|
0.3838000000E+01 0.2782380000E+00
|
|
0.7466000000E+00 0.1544000000E-01
|
|
0.2248000000E+00 -0.2864000000E-02
|
|
|
|
s 9 1.00
|
|
0.9046000000E+04 -0.1530000000E-03
|
|
0.1357000000E+04 -0.1208000000E-02
|
|
0.3093000000E+03 -0.5992000000E-02
|
|
0.8773000000E+02 -0.2454400000E-01
|
|
0.2856000000E+02 -0.6745900000E-01
|
|
0.1021000000E+02 -0.1580780000E+00
|
|
0.3838000000E+01 -0.1218310000E+00
|
|
0.7466000000E+00 0.5490030000E+00
|
|
0.2248000000E+00 0.5788150000E+00
|
|
|
|
s 1 1.00
|
|
0.2248000000E+00 0.1000000000E+01
|
|
|
|
p 4 1.00
|
|
0.1355000000E+02 0.3991900000E-01
|
|
0.2917000000E+01 0.2171690000E+00
|
|
0.7973000000E+00 0.5103190000E+00
|
|
0.2185000000E+00 0.4622140000E+00
|
|
|
|
p 1 1.00
|
|
0.2185000000E+00 0.1000000000E+01
|
|
|
|
d 1 1.00
|
|
0.8170000000E+00 0.1000000000E+01
|
|
|
|
6 0
|
|
s 9 1.00
|
|
0.9046000000E+04 0.7000000000E-03
|
|
0.1357000000E+04 0.5389000000E-02
|
|
0.3093000000E+03 0.2740600000E-01
|
|
0.8773000000E+02 0.1032070000E+00
|
|
0.2856000000E+02 0.2787230000E+00
|
|
0.1021000000E+02 0.4485400000E+00
|
|
0.3838000000E+01 0.2782380000E+00
|
|
0.7466000000E+00 0.1544000000E-01
|
|
0.2248000000E+00 -0.2864000000E-02
|
|
|
|
s 9 1.00
|
|
0.9046000000E+04 -0.1530000000E-03
|
|
0.1357000000E+04 -0.1208000000E-02
|
|
0.3093000000E+03 -0.5992000000E-02
|
|
0.8773000000E+02 -0.2454400000E-01
|
|
0.2856000000E+02 -0.6745900000E-01
|
|
0.1021000000E+02 -0.1580780000E+00
|
|
0.3838000000E+01 -0.1218310000E+00
|
|
0.7466000000E+00 0.5490030000E+00
|
|
0.2248000000E+00 0.5788150000E+00
|
|
|
|
s 1 1.00
|
|
0.2248000000E+00 0.1000000000E+01
|
|
|
|
p 4 1.00
|
|
0.1355000000E+02 0.3991900000E-01
|
|
0.2917000000E+01 0.2171690000E+00
|
|
0.7973000000E+00 0.5103190000E+00
|
|
0.2185000000E+00 0.4622140000E+00
|
|
|
|
p 1 1.00
|
|
0.2185000000E+00 0.1000000000E+01
|
|
|
|
d 1 1.00
|
|
0.8170000000E+00 0.1000000000E+01
|
|
|
|
7 0
|
|
s 4 1.00
|
|
0.1301000000E+02 0.1968500000E-01
|
|
0.1962000000E+01 0.1379770000E+00
|
|
0.4446000000E+00 0.4781480000E+00
|
|
0.1220000000E+00 0.5012400000E+00
|
|
|
|
s 1 1.00
|
|
0.1220000000E+00 0.1000000000E+01
|
|
|
|
p 1 1.00
|
|
0.7270000000E+00 0.1000000000E+01
|
|
|
|
8 0
|
|
s 4 1.00
|
|
0.1301000000E+02 0.1968500000E-01
|
|
0.1962000000E+01 0.1379770000E+00
|
|
0.4446000000E+00 0.4781480000E+00
|
|
0.1220000000E+00 0.5012400000E+00
|
|
|
|
s 1 1.00
|
|
0.1220000000E+00 0.1000000000E+01
|
|
|
|
p 1 1.00
|
|
0.7270000000E+00 0.1000000000E+01
|
|
|
|
9 0
|
|
s 4 1.00
|
|
0.1301000000E+02 0.1968500000E-01
|
|
0.1962000000E+01 0.1379770000E+00
|
|
0.4446000000E+00 0.4781480000E+00
|
|
0.1220000000E+00 0.5012400000E+00
|
|
|
|
s 1 1.00
|
|
0.1220000000E+00 0.1000000000E+01
|
|
|
|
p 1 1.00
|
|
0.7270000000E+00 0.1000000000E+01
|
|
|
|
10 0
|
|
s 4 1.00
|
|
0.1301000000E+02 0.1968500000E-01
|
|
0.1962000000E+01 0.1379770000E+00
|
|
0.4446000000E+00 0.4781480000E+00
|
|
0.1220000000E+00 0.5012400000E+00
|
|
|
|
s 1 1.00
|
|
0.1220000000E+00 0.1000000000E+01
|
|
|
|
p 1 1.00
|
|
0.7270000000E+00 0.1000000000E+01
|
|
|
|
[MO]
|
|
Sym= 1
|
|
Ene= -15.7090474428693
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 0.3174837501E-04
|
|
2 0.1613667932E-03
|
|
3 0.5599934819E-03
|
|
4 -0.2693927196E-15
|
|
5 0.1215619609E-03
|
|
6 0.2393865000E-03
|
|
7 0.1144824646E-15
|
|
8 -0.8100607025E-03
|
|
9 0.8641768623E-03
|
|
10 0.1524763969E-04
|
|
11 -0.1553226869E-03
|
|
12 0.1400684190E-03
|
|
13 -0.4856549263E-15
|
|
14 0.6228378831E-15
|
|
15 -0.3060266623E-04
|
|
16 0.3174837502E-04
|
|
17 0.1613667933E-03
|
|
18 0.5599934818E-03
|
|
19 0.4847513078E-15
|
|
20 -0.1215619609E-03
|
|
21 0.2393865000E-03
|
|
22 -0.2559624619E-15
|
|
23 0.8100607025E-03
|
|
24 0.8641768622E-03
|
|
25 0.1524763969E-04
|
|
26 -0.1553226869E-03
|
|
27 0.1400684190E-03
|
|
28 -0.4857452562E-15
|
|
29 -0.3032203413E-15
|
|
30 0.3060266623E-04
|
|
31 0.6000393462E-04
|
|
32 0.4072848764E-03
|
|
33 -0.3459640026E-02
|
|
34 -0.5354047496E-15
|
|
35 -0.2039420153E-03
|
|
36 0.6532436691E-04
|
|
37 -0.7559100631E-16
|
|
38 0.2606327333E-02
|
|
39 -0.9628913071E-03
|
|
40 0.5746816599E-04
|
|
41 -0.2675648534E-03
|
|
42 0.2101091163E-03
|
|
43 -0.7779322080E-15
|
|
44 -0.1191221372E-15
|
|
45 -0.3602433394E-03
|
|
46 0.6000393461E-04
|
|
47 0.4072848764E-03
|
|
48 -0.3459640026E-02
|
|
49 0.5416890920E-15
|
|
50 0.2039420153E-03
|
|
51 0.6532436691E-04
|
|
52 0.2563755534E-15
|
|
53 -0.2606327333E-02
|
|
54 -0.9628913071E-03
|
|
55 0.5746816599E-04
|
|
56 -0.2675648534E-03
|
|
57 0.2101091163E-03
|
|
58 -0.1419050404E-14
|
|
59 0.3979018611E-15
|
|
60 0.3602433394E-03
|
|
61 -0.7079114282E+00
|
|
62 -0.3870413336E-02
|
|
63 0.5521766139E-02
|
|
64 -0.3126487446E-15
|
|
65 0.1271117388E-02
|
|
66 0.2155405228E-02
|
|
67 0.6738722804E-15
|
|
68 -0.8481249652E-03
|
|
69 -0.2838746636E-02
|
|
70 0.4219395633E-06
|
|
71 0.2003839994E-03
|
|
72 -0.2008061355E-03
|
|
73 -0.1742042037E-15
|
|
74 -0.1797648789E-15
|
|
75 0.4522646935E-04
|
|
76 -0.7079114282E+00
|
|
77 -0.3870413336E-02
|
|
78 0.5521766139E-02
|
|
79 -0.7204170522E-17
|
|
80 -0.1271117388E-02
|
|
81 0.2155405228E-02
|
|
82 -0.5552483848E-15
|
|
83 0.8481249652E-03
|
|
84 -0.2838746636E-02
|
|
85 0.4219395640E-06
|
|
86 0.2003839994E-03
|
|
87 -0.2008061355E-03
|
|
88 -0.1641491379E-15
|
|
89 -0.7350295653E-16
|
|
90 -0.4522646935E-04
|
|
91 0.9051758814E-04
|
|
92 -0.7857745060E-03
|
|
93 0.1560432005E-14
|
|
94 -0.1346909810E-03
|
|
95 0.1611545034E-03
|
|
96 0.9051758814E-04
|
|
97 -0.7857745060E-03
|
|
98 -0.1743664668E-14
|
|
99 0.1346909810E-03
|
|
100 0.1611545034E-03
|
|
101 0.1882234930E-03
|
|
102 0.3001854583E-03
|
|
103 0.9481183426E-15
|
|
104 0.4902826276E-04
|
|
105 -0.1701363576E-04
|
|
106 0.1882234930E-03
|
|
107 0.3001854583E-03
|
|
108 -0.7390684286E-15
|
|
109 -0.4902826276E-04
|
|
110 -0.1701363576E-04
|
|
Sym= 1
|
|
Ene= -15.7082061376019
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 0.1407479973E-03
|
|
2 0.4763511239E-03
|
|
3 -0.4324937600E-02
|
|
4 0.6089252260E-10
|
|
5 -0.6937432532E-04
|
|
6 -0.6451826196E-04
|
|
7 -0.4021423836E-10
|
|
8 0.2142298484E-02
|
|
9 -0.1580042731E-02
|
|
10 0.3407444596E-04
|
|
11 0.9450111080E-04
|
|
12 -0.1285755367E-03
|
|
13 0.9840666524E-10
|
|
14 -0.9033558523E-10
|
|
15 0.4867830790E-04
|
|
16 -0.1407479973E-03
|
|
17 -0.4763511239E-03
|
|
18 0.4324937600E-02
|
|
19 -0.6089267390E-10
|
|
20 -0.6937432532E-04
|
|
21 0.6451826196E-04
|
|
22 0.4021420171E-10
|
|
23 0.2142298484E-02
|
|
24 0.1580042731E-02
|
|
25 -0.3407444596E-04
|
|
26 -0.9450111080E-04
|
|
27 0.1285755367E-03
|
|
28 0.9840708815E-10
|
|
29 0.9033625460E-10
|
|
30 0.4867830790E-04
|
|
31 0.1347768176E-03
|
|
32 0.2907107098E-03
|
|
33 0.3540305983E-02
|
|
34 0.8971625410E-10
|
|
35 -0.1110591262E-03
|
|
36 0.1819782465E-04
|
|
37 0.5391898908E-10
|
|
38 -0.2321196480E-02
|
|
39 0.7563311029E-03
|
|
40 0.1679826579E-03
|
|
41 0.1079161797E-03
|
|
42 -0.2758979402E-03
|
|
43 0.2048483027E-09
|
|
44 0.5990461386E-10
|
|
45 0.3220830128E-03
|
|
46 -0.1347768176E-03
|
|
47 -0.2907107098E-03
|
|
48 -0.3540305983E-02
|
|
49 -0.8971450056E-10
|
|
50 -0.1110591262E-03
|
|
51 -0.1819782465E-04
|
|
52 -0.5392024055E-10
|
|
53 -0.2321196480E-02
|
|
54 -0.7563311029E-03
|
|
55 -0.1679826579E-03
|
|
56 -0.1079161797E-03
|
|
57 0.2758979402E-03
|
|
58 0.2048483680E-09
|
|
59 -0.5990385746E-10
|
|
60 0.3220830128E-03
|
|
61 0.7079385825E+00
|
|
62 0.3783417264E-02
|
|
63 -0.7563852919E-02
|
|
64 0.4612672498E-10
|
|
65 -0.1119576920E-02
|
|
66 -0.2112376602E-02
|
|
67 -0.1245429274E-09
|
|
68 0.1510976196E-02
|
|
69 0.3373076652E-02
|
|
70 -0.3917328138E-03
|
|
71 0.4369720873E-03
|
|
72 -0.4523927348E-04
|
|
73 0.4363263005E-10
|
|
74 0.2247645282E-10
|
|
75 -0.1275366402E-03
|
|
76 -0.7079385825E+00
|
|
77 -0.3783417264E-02
|
|
78 0.7563852919E-02
|
|
79 -0.4612721295E-10
|
|
80 -0.1119576920E-02
|
|
81 0.2112376602E-02
|
|
82 0.1245427766E-09
|
|
83 0.1510976196E-02
|
|
84 -0.3373076652E-02
|
|
85 0.3917328138E-03
|
|
86 -0.4369720873E-03
|
|
87 0.4523927348E-04
|
|
88 0.4363293034E-10
|
|
89 -0.2247587408E-10
|
|
90 -0.1275366402E-03
|
|
91 -0.1634781670E-04
|
|
92 0.4991975847E-03
|
|
93 -0.3112808230E-09
|
|
94 0.9342446001E-04
|
|
95 -0.1159471140E-03
|
|
96 0.1634781670E-04
|
|
97 -0.4991975847E-03
|
|
98 0.3112806614E-09
|
|
99 0.9342446001E-04
|
|
100 0.1159471140E-03
|
|
101 -0.8675718641E-04
|
|
102 -0.5983106734E-03
|
|
103 -0.1601645064E-09
|
|
104 -0.9664060623E-04
|
|
105 0.2431357951E-04
|
|
106 0.8675718641E-04
|
|
107 0.5983106734E-03
|
|
108 0.1601644204E-09
|
|
109 -0.9664060623E-04
|
|
110 -0.2431357951E-04
|
|
Sym= 1
|
|
Ene= -11.3818441813825
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 -0.3161140187E-01
|
|
2 -0.2710857711E-03
|
|
3 0.2235991776E-02
|
|
4 -0.1473864405E-10
|
|
5 0.5330246089E-04
|
|
6 0.9900013357E-04
|
|
7 0.9732217495E-11
|
|
8 -0.3326748516E-02
|
|
9 -0.2988669013E-03
|
|
10 -0.3917735707E-03
|
|
11 0.1997573293E-03
|
|
12 0.1920162310E-03
|
|
13 -0.2382005194E-10
|
|
14 0.2186608013E-10
|
|
15 0.3742351911E-04
|
|
16 0.3161140187E-01
|
|
17 0.2710857711E-03
|
|
18 -0.2235991776E-02
|
|
19 0.1473909672E-10
|
|
20 0.5330246089E-04
|
|
21 -0.9900013357E-04
|
|
22 -0.9732559598E-11
|
|
23 -0.3326748516E-02
|
|
24 0.2988669013E-03
|
|
25 0.3917735707E-03
|
|
26 -0.1997573293E-03
|
|
27 -0.1920162310E-03
|
|
28 -0.2381947825E-10
|
|
29 -0.2186526957E-10
|
|
30 0.3742351911E-04
|
|
31 -0.7074490145E+00
|
|
32 -0.6223742999E-02
|
|
33 0.4650370116E-02
|
|
34 -0.2171704512E-10
|
|
35 0.3205025223E-03
|
|
36 -0.3426396366E-03
|
|
37 -0.1305014356E-10
|
|
38 0.5660563624E-03
|
|
39 -0.2214612147E-02
|
|
40 0.5585107188E-03
|
|
41 -0.1595970264E-03
|
|
42 -0.3989135390E-03
|
|
43 -0.4958626072E-10
|
|
44 -0.1449925732E-10
|
|
45 0.5828455115E-05
|
|
46 0.7074490145E+00
|
|
47 0.6223742999E-02
|
|
48 -0.4650370116E-02
|
|
49 0.2171826929E-10
|
|
50 0.3205025223E-03
|
|
51 0.3426396366E-03
|
|
52 0.1304955565E-10
|
|
53 0.5660563624E-03
|
|
54 0.2214612147E-02
|
|
55 -0.5585107188E-03
|
|
56 0.1595970264E-03
|
|
57 0.3989135390E-03
|
|
58 -0.4958601953E-10
|
|
59 0.1450083151E-10
|
|
60 0.5828455113E-05
|
|
61 -0.3338936401E-04
|
|
62 -0.8956217508E-03
|
|
63 0.2307816601E-02
|
|
64 -0.1116394273E-10
|
|
65 -0.1656785965E-03
|
|
66 0.1555743242E-03
|
|
67 0.3014429660E-10
|
|
68 0.1317240192E-02
|
|
69 -0.1602617675E-02
|
|
70 -0.2597744339E-03
|
|
71 0.1352938402E-03
|
|
72 0.1244805937E-03
|
|
73 -0.1056159058E-10
|
|
74 -0.5440259677E-11
|
|
75 -0.8678601386E-04
|
|
76 0.3338936401E-04
|
|
77 0.8956217508E-03
|
|
78 -0.2307816601E-02
|
|
79 0.1116398733E-10
|
|
80 -0.1656785965E-03
|
|
81 -0.1555743242E-03
|
|
82 -0.3014478742E-10
|
|
83 0.1317240192E-02
|
|
84 0.1602617675E-02
|
|
85 0.2597744339E-03
|
|
86 -0.1352938402E-03
|
|
87 -0.1244805937E-03
|
|
88 -0.1056169337E-10
|
|
89 0.5440769962E-11
|
|
90 -0.8678601386E-04
|
|
91 0.3778678508E-03
|
|
92 -0.1029339186E-02
|
|
93 0.7534842031E-10
|
|
94 -0.3580156096E-03
|
|
95 0.1294327364E-03
|
|
96 -0.3778678508E-03
|
|
97 0.1029339186E-02
|
|
98 -0.7534849906E-10
|
|
99 -0.3580156096E-03
|
|
100 -0.1294327364E-03
|
|
101 -0.1893535160E-04
|
|
102 0.3453181955E-03
|
|
103 0.3876887133E-10
|
|
104 0.1345250829E-03
|
|
105 -0.8215518319E-04
|
|
106 0.1893535160E-04
|
|
107 -0.3453181955E-03
|
|
108 -0.3876901487E-10
|
|
109 0.1345250829E-03
|
|
110 0.8215518319E-04
|
|
Sym= 1
|
|
Ene= -11.3818886712232
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 -0.3462935314E-01
|
|
2 0.2679445526E-03
|
|
3 -0.1810657567E-02
|
|
4 -0.5051823442E-15
|
|
5 0.1955594199E-03
|
|
6 0.1133751271E-03
|
|
7 0.2620025890E-15
|
|
8 -0.8014749711E-03
|
|
9 -0.4446590879E-03
|
|
10 -0.1882135090E-03
|
|
11 -0.1620952560E-06
|
|
12 0.1883691474E-03
|
|
13 -0.9440352064E-15
|
|
14 0.9127306793E-15
|
|
15 0.6307660360E-04
|
|
16 -0.3462935314E-01
|
|
17 0.2679445526E-03
|
|
18 -0.1810657567E-02
|
|
19 0.6970124589E-15
|
|
20 -0.1955594199E-03
|
|
21 0.1133751271E-03
|
|
22 -0.4231689056E-15
|
|
23 0.8014749711E-03
|
|
24 -0.4446590879E-03
|
|
25 -0.1882135090E-03
|
|
26 -0.1620952558E-06
|
|
27 0.1883691474E-03
|
|
28 -0.9341088068E-15
|
|
29 -0.9262124967E-15
|
|
30 -0.6307660360E-04
|
|
31 -0.7071348689E+00
|
|
32 -0.5587740589E-02
|
|
33 0.4906689453E-02
|
|
34 -0.8306516023E-15
|
|
35 0.1252705046E-03
|
|
36 -0.2804082681E-03
|
|
37 -0.4133647860E-15
|
|
38 0.4670306344E-03
|
|
39 -0.1337807136E-02
|
|
40 0.5896842694E-03
|
|
41 -0.2736324779E-03
|
|
42 -0.3160761196E-03
|
|
43 -0.2166458680E-14
|
|
44 -0.5791661506E-15
|
|
45 0.2018725143E-04
|
|
46 -0.7071348689E+00
|
|
47 -0.5587740589E-02
|
|
48 0.4906689453E-02
|
|
49 0.9199475963E-15
|
|
50 -0.1252705046E-03
|
|
51 -0.2804082681E-03
|
|
52 0.5251955332E-15
|
|
53 -0.4670306344E-03
|
|
54 -0.1337807136E-02
|
|
55 0.5896842694E-03
|
|
56 -0.2736324779E-03
|
|
57 -0.3160761196E-03
|
|
58 -0.2083560276E-14
|
|
59 0.6063794434E-15
|
|
60 -0.2018725143E-04
|
|
61 0.6591990120E-04
|
|
62 -0.5540263016E-03
|
|
63 0.1529915068E-02
|
|
64 -0.5430744155E-15
|
|
65 0.6195613588E-05
|
|
66 0.6334576172E-04
|
|
67 0.1221756711E-14
|
|
68 0.5307908946E-03
|
|
69 -0.5670747815E-03
|
|
70 -0.1764190866E-03
|
|
71 0.4786712276E-04
|
|
72 0.1285509257E-03
|
|
73 -0.4810107634E-15
|
|
74 -0.2193331272E-15
|
|
75 -0.1656717015E-03
|
|
76 0.6591990120E-04
|
|
77 -0.5540263016E-03
|
|
78 0.1529915068E-02
|
|
79 0.4405512126E-15
|
|
80 -0.6195613588E-05
|
|
81 0.6334576172E-04
|
|
82 -0.1231219521E-14
|
|
83 -0.5307908946E-03
|
|
84 -0.5670747815E-03
|
|
85 -0.1764190866E-03
|
|
86 0.4786712276E-04
|
|
87 0.1285509257E-03
|
|
88 -0.4836417780E-15
|
|
89 0.1742182955E-15
|
|
90 0.1656717015E-03
|
|
91 0.4270835399E-03
|
|
92 -0.1291089891E-02
|
|
93 0.3166074351E-14
|
|
94 -0.3503257994E-03
|
|
95 0.1107093964E-03
|
|
96 0.4270835399E-03
|
|
97 -0.1291089891E-02
|
|
98 -0.3185527877E-14
|
|
99 0.3503257994E-03
|
|
100 0.1107093964E-03
|
|
101 0.1076935035E-03
|
|
102 -0.1448289385E-03
|
|
103 0.1640325259E-14
|
|
104 0.6295734935E-04
|
|
105 -0.7741330673E-04
|
|
106 0.1076935035E-03
|
|
107 -0.1448289385E-03
|
|
108 -0.1638227538E-14
|
|
109 -0.6295734935E-04
|
|
110 -0.7741330673E-04
|
|
Sym= 1
|
|
Ene= -11.3638927682939
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 0.7071386144E+00
|
|
2 0.6005066505E-02
|
|
3 -0.6598264778E-02
|
|
4 -0.8039038395E-15
|
|
5 0.7599191346E-04
|
|
6 -0.2038317145E-04
|
|
7 0.5321001913E-15
|
|
8 -0.3628184001E-03
|
|
9 -0.9263932927E-03
|
|
10 -0.2079733303E-03
|
|
11 0.4707156782E-04
|
|
12 0.1608888223E-03
|
|
13 -0.1351641189E-14
|
|
14 0.1275754859E-14
|
|
15 -0.6304036687E-04
|
|
16 0.7071386144E+00
|
|
17 0.6005066505E-02
|
|
18 -0.6598264778E-02
|
|
19 0.8185803018E-15
|
|
20 -0.7599191346E-04
|
|
21 -0.2038317144E-04
|
|
22 -0.5502839115E-15
|
|
23 0.3628184001E-03
|
|
24 -0.9263932927E-03
|
|
25 -0.2079733303E-03
|
|
26 0.4707156782E-04
|
|
27 0.1608888223E-03
|
|
28 -0.1350751726E-14
|
|
29 -0.1167749771E-14
|
|
30 0.6304036687E-04
|
|
31 -0.3514440529E-01
|
|
32 -0.8788353189E-03
|
|
33 0.2761379708E-02
|
|
34 -0.1251698825E-14
|
|
35 0.2578462197E-04
|
|
36 0.6150514079E-04
|
|
37 -0.7580395415E-15
|
|
38 -0.1046768867E-02
|
|
39 -0.9304098345E-03
|
|
40 0.1760218692E-03
|
|
41 -0.4978116568E-04
|
|
42 -0.1262510635E-03
|
|
43 -0.2859260199E-14
|
|
44 -0.8157318851E-15
|
|
45 -0.4069285638E-04
|
|
46 -0.3514440529E-01
|
|
47 -0.8788353189E-03
|
|
48 0.2761379708E-02
|
|
49 0.1196437381E-14
|
|
50 -0.2578462197E-04
|
|
51 0.6150514079E-04
|
|
52 0.8398512735E-15
|
|
53 0.1046768867E-02
|
|
54 -0.9304098345E-03
|
|
55 0.1760218692E-03
|
|
56 -0.4978116568E-04
|
|
57 -0.1262510635E-03
|
|
58 -0.2797872479E-14
|
|
59 0.8750237316E-15
|
|
60 0.4069285638E-04
|
|
61 0.1125588055E-04
|
|
62 -0.1554028820E-04
|
|
63 -0.1545950556E-03
|
|
64 -0.5810630633E-15
|
|
65 -0.1588639398E-04
|
|
66 0.1519569744E-04
|
|
67 0.1658415217E-14
|
|
68 0.1403059749E-03
|
|
69 0.1021676402E-03
|
|
70 -0.5394875968E-04
|
|
71 0.1620791921E-04
|
|
72 0.3774144583E-04
|
|
73 -0.5451529336E-15
|
|
74 -0.3727588529E-15
|
|
75 -0.7533688611E-05
|
|
76 0.1125588055E-04
|
|
77 -0.1554028820E-04
|
|
78 -0.1545950556E-03
|
|
79 0.5269594365E-15
|
|
80 0.1588639399E-04
|
|
81 0.1519569744E-04
|
|
82 -0.1723659547E-14
|
|
83 -0.1403059749E-03
|
|
84 0.1021676402E-03
|
|
85 -0.5394875968E-04
|
|
86 0.1620791921E-04
|
|
87 0.3774144583E-04
|
|
88 -0.5881608447E-15
|
|
89 0.2811928666E-15
|
|
90 0.7533688612E-05
|
|
91 0.1287583918E-03
|
|
92 0.3062564038E-03
|
|
93 0.4284890467E-14
|
|
94 -0.9115265423E-04
|
|
95 -0.3453272484E-05
|
|
96 0.1287583918E-03
|
|
97 0.3062564038E-03
|
|
98 -0.4310013087E-14
|
|
99 0.9115265423E-04
|
|
100 -0.3453272484E-05
|
|
101 -0.4615002670E-03
|
|
102 0.1013856138E-02
|
|
103 0.2214343191E-14
|
|
104 0.1540763896E-03
|
|
105 -0.2428274186E-03
|
|
106 -0.4615002670E-03
|
|
107 0.1013856138E-02
|
|
108 -0.2171839584E-14
|
|
109 -0.1540763896E-03
|
|
110 -0.2428274186E-03
|
|
Sym= 1
|
|
Ene= -11.3627176523352
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 0.7077992683E+00
|
|
2 0.7108575635E-02
|
|
3 -0.1147485543E-01
|
|
4 0.2840040645E-10
|
|
5 -0.5424725328E-04
|
|
6 0.6154578592E-05
|
|
7 -0.1875540195E-10
|
|
8 0.2059256072E-02
|
|
9 -0.1917419978E-02
|
|
10 -0.7196937812E-03
|
|
11 0.3386866228E-03
|
|
12 0.3810072957E-03
|
|
13 0.4589723862E-10
|
|
14 -0.4213263588E-10
|
|
15 -0.2798560523E-03
|
|
16 -0.7077992683E+00
|
|
17 -0.7108575635E-02
|
|
18 0.1147485543E-01
|
|
19 -0.2840066870E-10
|
|
20 -0.5424725328E-04
|
|
21 -0.6154578592E-05
|
|
22 0.1875594059E-10
|
|
23 0.2059256072E-02
|
|
24 0.1917419978E-02
|
|
25 0.7196937812E-03
|
|
26 -0.3386866228E-03
|
|
27 -0.3810072957E-03
|
|
28 0.4589691050E-10
|
|
29 0.4213285863E-10
|
|
30 -0.2798560523E-03
|
|
31 -0.3186846813E-01
|
|
32 -0.6287590796E-03
|
|
33 0.2990708594E-02
|
|
34 0.4184410474E-10
|
|
35 0.3344394156E-05
|
|
36 0.7121203410E-04
|
|
37 0.2514765167E-10
|
|
38 -0.1311815649E-02
|
|
39 -0.6493209567E-03
|
|
40 0.2972692116E-03
|
|
41 -0.2083476234E-03
|
|
42 -0.8892238342E-04
|
|
43 0.9554283311E-10
|
|
44 0.2794004926E-10
|
|
45 -0.1592687777E-03
|
|
46 0.3186846813E-01
|
|
47 0.6287590796E-03
|
|
48 -0.2990708594E-02
|
|
49 -0.4184296458E-10
|
|
50 0.3344394156E-05
|
|
51 -0.7121203410E-04
|
|
52 -0.2514931182E-10
|
|
53 -0.1311815649E-02
|
|
54 0.6493209567E-03
|
|
55 -0.2972692116E-03
|
|
56 0.2083476234E-03
|
|
57 0.8892238342E-04
|
|
58 0.9554252736E-10
|
|
59 -0.2793964874E-10
|
|
60 -0.1592687777E-03
|
|
61 0.6978512555E-04
|
|
62 0.2223527620E-03
|
|
63 -0.1056517945E-02
|
|
64 0.2151386839E-10
|
|
65 -0.1325693830E-04
|
|
66 -0.8088187616E-05
|
|
67 -0.5808718131E-10
|
|
68 0.2977384369E-03
|
|
69 0.2532577710E-03
|
|
70 -0.1747787126E-04
|
|
71 -0.2497900916E-04
|
|
72 0.4245688043E-04
|
|
73 0.2035041659E-10
|
|
74 0.1048303412E-10
|
|
75 0.1774190264E-04
|
|
76 -0.6978512555E-04
|
|
77 -0.2223527620E-03
|
|
78 0.1056517945E-02
|
|
79 -0.2151413326E-10
|
|
80 -0.1325693830E-04
|
|
81 0.8088187616E-05
|
|
82 0.5808746076E-10
|
|
83 0.2977384369E-03
|
|
84 -0.2532577710E-03
|
|
85 0.1747787126E-04
|
|
86 0.2497900916E-04
|
|
87 -0.4245688043E-04
|
|
88 0.2035052075E-10
|
|
89 -0.1048310492E-10
|
|
90 0.1774190264E-04
|
|
91 0.2985790466E-03
|
|
92 0.1565282236E-03
|
|
93 -0.1451830127E-09
|
|
94 -0.1221414795E-03
|
|
95 0.1652006102E-04
|
|
96 -0.2985790466E-03
|
|
97 -0.1565282236E-03
|
|
98 0.1451835086E-09
|
|
99 -0.1221414795E-03
|
|
100 -0.1652006102E-04
|
|
101 -0.9764812417E-03
|
|
102 0.6438072966E-03
|
|
103 -0.7470127933E-10
|
|
104 0.2678366096E-03
|
|
105 -0.4578778579E-03
|
|
106 0.9764812417E-03
|
|
107 -0.6438072966E-03
|
|
108 0.7470155960E-10
|
|
109 0.2678366096E-03
|
|
110 0.4578778579E-03
|
|
Sym= 1
|
|
Ene= -1.43315369705396
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 -0.3268768256E-02
|
|
2 0.1202607274E+00
|
|
3 -0.3799531424E-01
|
|
4 0.6424915803E-15
|
|
5 -0.1273821404E-01
|
|
6 0.4991258864E-01
|
|
7 -0.1357394165E-14
|
|
8 -0.1972019964E-02
|
|
9 -0.8635231493E-02
|
|
10 -0.3840722541E-02
|
|
11 -0.9934841677E-03
|
|
12 0.4834236473E-02
|
|
13 0.2654765277E-14
|
|
14 -0.4510553416E-14
|
|
15 0.2247748327E-02
|
|
16 -0.3268768256E-02
|
|
17 0.1202607274E+00
|
|
18 -0.3799531424E-01
|
|
19 -0.3149184257E-14
|
|
20 0.1273821404E-01
|
|
21 0.4991258864E-01
|
|
22 0.1672780675E-14
|
|
23 0.1972019964E-02
|
|
24 -0.8635231493E-02
|
|
25 -0.3840722541E-02
|
|
26 -0.9934841677E-03
|
|
27 0.4834236473E-02
|
|
28 0.2059165598E-14
|
|
29 0.4887873804E-15
|
|
30 -0.2247748327E-02
|
|
31 -0.8208808100E-02
|
|
32 0.2609652785E+00
|
|
33 -0.1270031487E+00
|
|
34 0.2121915073E-14
|
|
35 -0.9264032389E-01
|
|
36 0.8037904481E-01
|
|
37 0.7324121291E-15
|
|
38 0.5629388992E-01
|
|
39 -0.4323556671E-01
|
|
40 -0.6972466808E-02
|
|
41 -0.1125039583E-02
|
|
42 0.8097490393E-02
|
|
43 0.3373108449E-14
|
|
44 0.3105375234E-15
|
|
45 -0.1409040424E-01
|
|
46 -0.8208808100E-02
|
|
47 0.2609652785E+00
|
|
48 -0.1270031487E+00
|
|
49 -0.1307632194E-14
|
|
50 0.9264032389E-01
|
|
51 0.8037904481E-01
|
|
52 -0.3373265328E-14
|
|
53 -0.5629388992E-01
|
|
54 -0.4323556671E-01
|
|
55 -0.6972466808E-02
|
|
56 -0.1125039583E-02
|
|
57 0.8097490393E-02
|
|
58 0.7918253584E-14
|
|
59 -0.2279303373E-14
|
|
60 0.1409040424E-01
|
|
61 -0.1024397100E-01
|
|
62 0.5564161094E+00
|
|
63 -0.8402475711E-01
|
|
64 0.2848505173E-14
|
|
65 -0.1296571947E+00
|
|
66 -0.1027295869E+00
|
|
67 -0.3505490581E-14
|
|
68 0.3946579832E-01
|
|
69 0.1082087653E-01
|
|
70 -0.1487322116E-01
|
|
71 0.1579862254E-01
|
|
72 -0.9253979158E-03
|
|
73 0.1055480377E-14
|
|
74 0.2101744714E-14
|
|
75 0.1280354186E-02
|
|
76 -0.1024397100E-01
|
|
77 0.5564161094E+00
|
|
78 -0.8402475711E-01
|
|
79 0.6062358445E-15
|
|
80 0.1296571947E+00
|
|
81 -0.1027295869E+00
|
|
82 0.2613583216E-14
|
|
83 -0.3946579832E-01
|
|
84 0.1082087653E-01
|
|
85 -0.1487322116E-01
|
|
86 0.1579862254E-01
|
|
87 -0.9253979158E-03
|
|
88 0.1416042873E-14
|
|
89 0.6014610953E-15
|
|
90 -0.1280354186E-02
|
|
91 0.4282292657E-01
|
|
92 -0.2760468592E-01
|
|
93 -0.6506762362E-14
|
|
94 -0.6264150777E-02
|
|
95 0.2342189628E-02
|
|
96 0.4282292657E-01
|
|
97 -0.2760468592E-01
|
|
98 0.9827208242E-14
|
|
99 0.6264150777E-02
|
|
100 0.2342189628E-02
|
|
101 0.1822440278E-01
|
|
102 -0.5308981028E-02
|
|
103 -0.4794767121E-14
|
|
104 -0.4882589124E-03
|
|
105 0.1828498156E-02
|
|
106 0.1822440278E-01
|
|
107 -0.5308981028E-02
|
|
108 0.4041695563E-14
|
|
109 0.4882589124E-03
|
|
110 0.1828498156E-02
|
|
Sym= 1
|
|
Ene= -1.19554681440074
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 0.6351178522E-02
|
|
2 -0.1523655936E+00
|
|
3 0.3774257577E-01
|
|
4 -0.9853748025E-11
|
|
5 -0.7088417837E-01
|
|
6 -0.7607501702E-01
|
|
7 0.6507516668E-11
|
|
8 0.3809043036E-01
|
|
9 0.1685372456E-01
|
|
10 0.3969489055E-02
|
|
11 0.7849675419E-02
|
|
12 -0.1181916472E-01
|
|
13 -0.1592426693E-10
|
|
14 0.1461822617E-10
|
|
15 -0.8237604825E-02
|
|
16 -0.6351178522E-02
|
|
17 0.1523655936E+00
|
|
18 -0.3774257577E-01
|
|
19 0.9853537368E-11
|
|
20 -0.7088417837E-01
|
|
21 0.7607501702E-01
|
|
22 -0.6506797974E-11
|
|
23 0.3809043036E-01
|
|
24 -0.1685372456E-01
|
|
25 -0.3969489055E-02
|
|
26 -0.7849675419E-02
|
|
27 0.1181916472E-01
|
|
28 -0.1592435720E-10
|
|
29 -0.1461780575E-10
|
|
30 -0.8237604825E-02
|
|
31 0.1522689830E-01
|
|
32 -0.4642879268E+00
|
|
33 0.1464305794E+00
|
|
34 -0.1451752424E-10
|
|
35 0.7308570407E-01
|
|
36 -0.9811557615E-01
|
|
37 -0.8725780745E-11
|
|
38 -0.1187354397E-01
|
|
39 0.5829419733E-01
|
|
40 0.1112525118E-01
|
|
41 0.5323485942E-02
|
|
42 -0.1644873942E-01
|
|
43 -0.3314957233E-10
|
|
44 -0.9693978259E-11
|
|
45 0.1138596792E-01
|
|
46 -0.1522689830E-01
|
|
47 0.4642879268E+00
|
|
48 -0.1464305794E+00
|
|
49 0.1451821668E-10
|
|
50 0.7308570407E-01
|
|
51 0.9811557615E-01
|
|
52 0.8724781518E-11
|
|
53 -0.1187354397E-01
|
|
54 -0.5829419733E-01
|
|
55 -0.1112525118E-01
|
|
56 -0.5323485942E-02
|
|
57 0.1644873942E-01
|
|
58 -0.3314863989E-10
|
|
59 0.9694095694E-11
|
|
60 0.1138596792E-01
|
|
61 0.4652528706E-02
|
|
62 -0.3993586666E+00
|
|
63 0.3388096800E-01
|
|
64 -0.7464332271E-11
|
|
65 -0.1420467839E+00
|
|
66 0.1398781003E+00
|
|
67 0.2015371287E-10
|
|
68 0.2743594213E-01
|
|
69 -0.2293070578E-01
|
|
70 0.4397368990E-02
|
|
71 0.1076871821E-01
|
|
72 -0.1516608720E-01
|
|
73 -0.7060580565E-11
|
|
74 -0.3637221882E-11
|
|
75 0.1264203027E-01
|
|
76 -0.4652528706E-02
|
|
77 0.3993586666E+00
|
|
78 -0.3388096800E-01
|
|
79 0.7464477695E-11
|
|
80 -0.1420467839E+00
|
|
81 -0.1398781003E+00
|
|
82 -0.2015339339E-10
|
|
83 0.2743594213E-01
|
|
84 0.2293070578E-01
|
|
85 -0.4397368990E-02
|
|
86 -0.1076871821E-01
|
|
87 0.1516608720E-01
|
|
88 -0.7060489586E-11
|
|
89 0.3637013761E-11
|
|
90 0.1264203027E-01
|
|
91 -0.1420507476E+00
|
|
92 0.5992887554E-01
|
|
93 0.5037228352E-10
|
|
94 0.1334038508E-01
|
|
95 -0.5572425792E-03
|
|
96 0.1420507476E+00
|
|
97 -0.5992887554E-01
|
|
98 -0.5037184784E-10
|
|
99 0.1334038508E-01
|
|
100 0.5572425792E-03
|
|
101 -0.4752982044E-01
|
|
102 0.1735171125E-01
|
|
103 0.2591819489E-10
|
|
104 -0.1395244887E-03
|
|
105 -0.4850433586E-02
|
|
106 0.4752982044E-01
|
|
107 -0.1735171125E-01
|
|
108 -0.2591781304E-10
|
|
109 -0.1395244887E-03
|
|
110 0.4850433586E-02
|
|
Sym= 1
|
|
Ene= -1.18799038912322
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 0.1905983845E-01
|
|
2 -0.5389356614E+00
|
|
3 0.1580069961E+00
|
|
4 0.1290784623E-14
|
|
5 0.1040596248E+00
|
|
6 -0.6006568150E-01
|
|
7 -0.3208131595E-15
|
|
8 -0.2688978125E-01
|
|
9 0.1628557649E-01
|
|
10 0.1187311331E-01
|
|
11 -0.1538137499E-01
|
|
12 0.3508298466E-02
|
|
13 0.5834012001E-15
|
|
14 0.1512432640E-14
|
|
15 -0.4607939979E-02
|
|
16 0.1905983845E-01
|
|
17 -0.5389356614E+00
|
|
18 0.1580069961E+00
|
|
19 -0.5501587232E-15
|
|
20 -0.1040596248E+00
|
|
21 -0.6006568150E-01
|
|
22 0.1481085439E-14
|
|
23 0.2688978125E-01
|
|
24 0.1628557649E-01
|
|
25 0.1187311331E-01
|
|
26 -0.1538137499E-01
|
|
27 0.3508298466E-02
|
|
28 0.9504537859E-15
|
|
29 0.3298183480E-14
|
|
30 0.4607939979E-02
|
|
31 0.5156809352E-02
|
|
32 -0.2240405156E+00
|
|
33 0.6244994047E-01
|
|
34 0.5374765622E-15
|
|
35 0.4319880605E-01
|
|
36 0.1500015888E+00
|
|
37 0.2290793229E-14
|
|
38 -0.1431524806E-01
|
|
39 -0.4265367986E-01
|
|
40 0.5605913324E-02
|
|
41 0.7951621564E-03
|
|
42 -0.6401116204E-02
|
|
43 0.5981883896E-14
|
|
44 0.2307486447E-14
|
|
45 -0.1747628822E-01
|
|
46 0.5156809352E-02
|
|
47 -0.2240405156E+00
|
|
48 0.6244994047E-01
|
|
49 -0.5416104462E-15
|
|
50 -0.4319880605E-01
|
|
51 0.1500015888E+00
|
|
52 0.3243838943E-15
|
|
53 0.1431524806E-01
|
|
54 -0.4265367986E-01
|
|
55 0.5605913324E-02
|
|
56 0.7951621564E-03
|
|
57 -0.6401116204E-02
|
|
58 -0.2367943240E-14
|
|
59 0.1436022049E-14
|
|
60 0.1747628822E-01
|
|
61 -0.1937594184E-02
|
|
62 0.2255977024E+00
|
|
63 -0.3138452808E-01
|
|
64 -0.1870472026E-14
|
|
65 -0.9885441289E-01
|
|
66 0.3839485437E-01
|
|
67 -0.9250417403E-15
|
|
68 0.2248667936E-01
|
|
69 -0.1322132264E-01
|
|
70 -0.3744923311E-02
|
|
71 0.1225622891E-01
|
|
72 -0.8511309387E-02
|
|
73 0.4925603383E-15
|
|
74 -0.1622011992E-14
|
|
75 0.1790422518E-02
|
|
76 -0.1937594184E-02
|
|
77 0.2255977024E+00
|
|
78 -0.3138452808E-01
|
|
79 -0.2453740804E-14
|
|
80 0.9885441289E-01
|
|
81 0.3839485437E-01
|
|
82 0.1753266125E-14
|
|
83 -0.2248667936E-01
|
|
84 -0.1322132264E-01
|
|
85 -0.3744923311E-02
|
|
86 0.1225622891E-01
|
|
87 -0.8511309387E-02
|
|
88 0.3345036587E-15
|
|
89 -0.2264112338E-14
|
|
90 -0.1790422518E-02
|
|
91 -0.5283991578E-01
|
|
92 0.2618503725E-01
|
|
93 -0.5258891064E-14
|
|
94 0.4445567783E-02
|
|
95 0.3402820598E-02
|
|
96 -0.5283991578E-01
|
|
97 0.2618503725E-01
|
|
98 0.2625076357E-15
|
|
99 -0.4445567783E-02
|
|
100 0.3402820598E-02
|
|
101 -0.1524926108E+00
|
|
102 0.7085019719E-01
|
|
103 -0.7317841139E-15
|
|
104 0.8827633974E-02
|
|
105 -0.1177747390E-01
|
|
106 -0.1524926108E+00
|
|
107 0.7085019719E-01
|
|
108 0.2326725025E-14
|
|
109 -0.8827633974E-02
|
|
110 -0.1177747390E-01
|
|
Sym= 1
|
|
Ene= -0.970788479121133
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 0.1135655426E-01
|
|
2 -0.3993675112E+00
|
|
3 0.6990997015E-01
|
|
4 0.1013796045E-10
|
|
5 -0.1979832955E+00
|
|
6 -0.5740157651E-01
|
|
7 -0.6696173242E-11
|
|
8 0.5315247828E-01
|
|
9 -0.1225529044E-01
|
|
10 0.5020974359E-02
|
|
11 0.4916988312E-02
|
|
12 -0.9937962591E-02
|
|
13 0.1638176124E-10
|
|
14 -0.1503770404E-10
|
|
15 -0.1141560086E-01
|
|
16 -0.1135655426E-01
|
|
17 0.3993675112E+00
|
|
18 -0.6990997015E-01
|
|
19 -0.1013505574E-10
|
|
20 -0.1979832955E+00
|
|
21 0.5740157651E-01
|
|
22 0.6691951308E-11
|
|
23 0.5315247828E-01
|
|
24 0.1225529044E-01
|
|
25 -0.5020974359E-02
|
|
26 -0.4916988312E-02
|
|
27 0.9937962591E-02
|
|
28 0.1638201498E-10
|
|
29 0.1503803306E-10
|
|
30 -0.1141560086E-01
|
|
31 0.3971406192E-02
|
|
32 -0.1533083283E+00
|
|
33 0.4858241868E-01
|
|
34 0.1493246341E-10
|
|
35 -0.3299085124E-01
|
|
36 0.3232224839E+00
|
|
37 0.8978586644E-11
|
|
38 0.9036814213E-02
|
|
39 -0.1103928416E+00
|
|
40 0.1471276712E-02
|
|
41 0.2241718653E-03
|
|
42 -0.1695434516E-02
|
|
43 0.3410112242E-10
|
|
44 0.9971993342E-11
|
|
45 -0.1954786839E-01
|
|
46 -0.3971406192E-02
|
|
47 0.1533083283E+00
|
|
48 -0.4858241868E-01
|
|
49 -0.1493727555E-10
|
|
50 -0.3299085124E-01
|
|
51 -0.3232224839E+00
|
|
52 -0.8973079994E-11
|
|
53 0.9036814213E-02
|
|
54 0.1103928416E+00
|
|
55 -0.1471276712E-02
|
|
56 -0.2241718653E-03
|
|
57 0.1695434516E-02
|
|
58 0.3410165459E-10
|
|
59 -0.9972287599E-11
|
|
60 -0.1954786839E-01
|
|
61 -0.1598380504E-03
|
|
62 0.3154262823E+00
|
|
63 -0.1382499083E-01
|
|
64 0.7678222347E-11
|
|
65 0.1142053067E+00
|
|
66 -0.4826977169E-01
|
|
67 -0.2073199221E-10
|
|
68 -0.2494168868E-01
|
|
69 0.1432056984E-01
|
|
70 -0.6525174588E-03
|
|
71 -0.3815440228E-02
|
|
72 0.4467957687E-02
|
|
73 0.7263670568E-11
|
|
74 0.3741582834E-11
|
|
75 -0.7022283137E-02
|
|
76 0.1598380504E-03
|
|
77 -0.3154262823E+00
|
|
78 0.1382499083E-01
|
|
79 -0.7678989811E-11
|
|
80 0.1142053067E+00
|
|
81 0.4826977169E-01
|
|
82 0.2073265755E-10
|
|
83 -0.2494168868E-01
|
|
84 -0.1432056984E-01
|
|
85 0.6525174588E-03
|
|
86 0.3815440228E-02
|
|
87 -0.4467957687E-02
|
|
88 0.7263826158E-11
|
|
89 -0.3741652877E-11
|
|
90 -0.7022283137E-02
|
|
91 -0.7830241097E-01
|
|
92 0.3527083941E-01
|
|
93 -0.5181871433E-10
|
|
94 0.5329265643E-02
|
|
95 0.4767782230E-02
|
|
96 0.7830241097E-01
|
|
97 -0.3527083941E-01
|
|
98 0.5181933465E-10
|
|
99 0.5329265643E-02
|
|
100 -0.4767782230E-02
|
|
101 -0.2312070454E+00
|
|
102 0.9244330730E-01
|
|
103 -0.2666232122E-10
|
|
104 0.7225298586E-02
|
|
105 -0.1556637574E-01
|
|
106 0.2312070454E+00
|
|
107 -0.9244330730E-01
|
|
108 0.2666259140E-10
|
|
109 0.7225298586E-02
|
|
110 0.1556637574E-01
|
|
Sym= 1
|
|
Ene= -0.961287156429631
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 -0.7690849242E-02
|
|
2 0.2247416594E+00
|
|
3 -0.2091873447E-01
|
|
4 -0.2566780584E-14
|
|
5 -0.1778849274E+00
|
|
6 -0.1535061760E+00
|
|
7 0.1574347418E-14
|
|
8 0.4637619336E-01
|
|
9 0.6335273286E-01
|
|
10 -0.3102262297E-02
|
|
11 0.1325477562E-01
|
|
12 -0.1015252745E-01
|
|
13 -0.4144290617E-14
|
|
14 0.4373428861E-14
|
|
15 -0.3429142299E-02
|
|
16 -0.7690849242E-02
|
|
17 0.2247416594E+00
|
|
18 -0.2091873447E-01
|
|
19 0.1602886240E-14
|
|
20 0.1778849274E+00
|
|
21 -0.1535061760E+00
|
|
22 -0.4094215578E-15
|
|
23 -0.4637619336E-01
|
|
24 0.6335273286E-01
|
|
25 -0.3102262297E-02
|
|
26 0.1325477562E-01
|
|
27 -0.1015252745E-01
|
|
28 -0.4345388920E-14
|
|
29 -0.3745168803E-14
|
|
30 0.3429142299E-02
|
|
31 0.7702435588E-02
|
|
32 -0.4219795270E+00
|
|
33 0.7101756605E-01
|
|
34 -0.3887330023E-14
|
|
35 -0.6624962732E-01
|
|
36 -0.8425537410E-01
|
|
37 -0.1548715540E-14
|
|
38 0.4767121529E-01
|
|
39 0.4530032256E-01
|
|
40 0.6242445124E-02
|
|
41 0.2741567898E-02
|
|
42 -0.8984125717E-02
|
|
43 -0.1025863879E-13
|
|
44 -0.1921973794E-14
|
|
45 0.5136796919E-02
|
|
46 0.7702435588E-02
|
|
47 -0.4219795270E+00
|
|
48 0.7101756605E-01
|
|
49 0.4433882984E-14
|
|
50 0.6624962732E-01
|
|
51 -0.8425537410E-01
|
|
52 0.2021475375E-14
|
|
53 -0.4767121529E-01
|
|
54 0.4530032256E-01
|
|
55 0.6242445124E-02
|
|
56 0.2741567898E-02
|
|
57 -0.8984125717E-02
|
|
58 -0.7289141555E-14
|
|
59 0.3303593125E-14
|
|
60 -0.5136796919E-02
|
|
61 0.9752398022E-03
|
|
62 0.1312283103E+00
|
|
63 -0.1486023941E-03
|
|
64 -0.3557279243E-14
|
|
65 -0.2947208073E+00
|
|
66 0.1745794059E+00
|
|
67 0.5511448821E-14
|
|
68 0.5985142321E-01
|
|
69 -0.4370785731E-01
|
|
70 -0.2201102010E-02
|
|
71 0.1865604688E-01
|
|
72 -0.1645494739E-01
|
|
73 -0.1832508399E-14
|
|
74 -0.1217789372E-14
|
|
75 0.8176571296E-02
|
|
76 0.9752398022E-03
|
|
77 0.1312283103E+00
|
|
78 -0.1486023941E-03
|
|
79 0.7781190792E-15
|
|
80 0.2947208073E+00
|
|
81 0.1745794059E+00
|
|
82 -0.5103111160E-14
|
|
83 -0.5985142321E-01
|
|
84 -0.4370785731E-01
|
|
85 -0.2201102010E-02
|
|
86 0.1865604688E-01
|
|
87 -0.1645494739E-01
|
|
88 -0.1937958154E-14
|
|
89 0.1826752811E-15
|
|
90 -0.8176571296E-02
|
|
91 -0.2449637485E+00
|
|
92 0.9607505767E-01
|
|
93 0.1238210538E-13
|
|
94 0.1649843719E-01
|
|
95 0.1199435031E-02
|
|
96 -0.2449637485E+00
|
|
97 0.9607505767E-01
|
|
98 -0.1448551407E-13
|
|
99 -0.1649843719E-01
|
|
100 0.1199435031E-02
|
|
101 0.1352359353E+00
|
|
102 -0.5048492973E-01
|
|
103 0.6886966235E-14
|
|
104 -0.8091523253E-02
|
|
105 0.6418145564E-02
|
|
106 0.1352359353E+00
|
|
107 -0.5048492973E-01
|
|
108 -0.6844917534E-14
|
|
109 0.8091523253E-02
|
|
110 0.6418145564E-02
|
|
Sym= 1
|
|
Ene= -0.798600755477692
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 0.3962972116E-02
|
|
2 -0.2205732447E-01
|
|
3 -0.1315191823E-01
|
|
4 0.1535547189E-15
|
|
5 -0.1883543489E+00
|
|
6 0.3004692109E+00
|
|
7 -0.9315648360E-15
|
|
8 0.4655626965E-01
|
|
9 -0.6798962805E-01
|
|
10 -0.1215065357E-02
|
|
11 -0.5362166554E-03
|
|
12 0.1751269671E-02
|
|
13 -0.5724766396E-16
|
|
14 -0.3821523092E-15
|
|
15 -0.4741846026E-02
|
|
16 0.3962972116E-02
|
|
17 -0.2205732447E-01
|
|
18 -0.1315191823E-01
|
|
19 0.7236523775E-16
|
|
20 0.1883543489E+00
|
|
21 0.3004692109E+00
|
|
22 -0.7969407473E-16
|
|
23 -0.4655626965E-01
|
|
24 -0.6798962805E-01
|
|
25 -0.1215065357E-02
|
|
26 -0.5362166554E-03
|
|
27 0.1751269671E-02
|
|
28 0.1659376195E-15
|
|
29 0.4199395862E-15
|
|
30 0.4741846026E-02
|
|
31 0.4014665649E-02
|
|
32 -0.1729779020E-01
|
|
33 -0.2723602994E-01
|
|
34 0.3722176679E-15
|
|
35 -0.3034494087E+00
|
|
36 -0.3590948302E-01
|
|
37 -0.5256962164E-15
|
|
38 0.8225475472E-01
|
|
39 0.1460501579E-01
|
|
40 -0.3852712269E-02
|
|
41 0.6871505071E-02
|
|
42 -0.3018773016E-02
|
|
43 0.1160644296E-14
|
|
44 -0.6058159573E-15
|
|
45 0.2667544069E-02
|
|
46 0.4014665649E-02
|
|
47 -0.1729779020E-01
|
|
48 -0.2723602994E-01
|
|
49 0.5047069160E-15
|
|
50 0.3034494087E+00
|
|
51 -0.3590948302E-01
|
|
52 -0.1056200061E-14
|
|
53 -0.8225475472E-01
|
|
54 0.1460501579E-01
|
|
55 -0.3852712269E-02
|
|
56 0.6871505071E-02
|
|
57 -0.3018773016E-02
|
|
58 -0.1957418747E-14
|
|
59 0.2266338013E-15
|
|
60 -0.2667544069E-02
|
|
61 -0.7606460417E-03
|
|
62 -0.1092400213E+00
|
|
63 -0.2005907918E-01
|
|
64 0.9225915985E-15
|
|
65 -0.4444796492E-01
|
|
66 -0.2018128500E+00
|
|
67 0.2530671240E-15
|
|
68 -0.2352305174E-02
|
|
69 0.2142681122E-01
|
|
70 -0.4740421467E-02
|
|
71 -0.7143014638E-02
|
|
72 0.1188343573E-01
|
|
73 -0.2478595909E-15
|
|
74 0.2541404931E-15
|
|
75 0.1030513357E-01
|
|
76 -0.7606460417E-03
|
|
77 -0.1092400213E+00
|
|
78 -0.2005907918E-01
|
|
79 0.1296546689E-14
|
|
80 0.4444796492E-01
|
|
81 -0.2018128500E+00
|
|
82 -0.5749698356E-15
|
|
83 0.2352305174E-02
|
|
84 0.2142681122E-01
|
|
85 -0.4740421467E-02
|
|
86 -0.7143014638E-02
|
|
87 0.1188343573E-01
|
|
88 0.1071051006E-15
|
|
89 0.3422462635E-15
|
|
90 -0.1030513357E-01
|
|
91 -0.2652991106E+00
|
|
92 0.9577059168E-01
|
|
93 0.1594995309E-14
|
|
94 0.1446416383E-01
|
|
95 0.1234963860E-02
|
|
96 -0.2652991106E+00
|
|
97 0.9577059168E-01
|
|
98 0.8174439669E-15
|
|
99 -0.1446416383E-01
|
|
100 0.1234963860E-02
|
|
101 -0.3150943269E+00
|
|
102 0.1168304345E+00
|
|
103 0.4784384121E-16
|
|
104 0.8075575334E-02
|
|
105 -0.1363397658E-01
|
|
106 -0.3150943269E+00
|
|
107 0.1168304345E+00
|
|
108 0.8612848519E-15
|
|
109 -0.8075575334E-02
|
|
110 -0.1363397658E-01
|
|
Sym= 1
|
|
Ene= -0.776037983170599
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 -0.4317370097E-03
|
|
2 0.3236822839E-01
|
|
3 -0.2702724800E-01
|
|
4 -0.1314104618E-14
|
|
5 -0.3024768181E+00
|
|
6 -0.2697080496E+00
|
|
7 0.9074220072E-15
|
|
8 0.6940062997E-01
|
|
9 0.5768871720E-01
|
|
10 0.1115651180E-02
|
|
11 0.7625510094E-02
|
|
12 -0.8741155414E-02
|
|
13 -0.2157278181E-14
|
|
14 0.1717982938E-14
|
|
15 -0.6445162095E-02
|
|
16 -0.4317370097E-03
|
|
17 0.3236822839E-01
|
|
18 -0.2702724800E-01
|
|
19 0.1286964004E-14
|
|
20 0.3024768181E+00
|
|
21 -0.2697080496E+00
|
|
22 -0.7494689254E-15
|
|
23 -0.6940062997E-01
|
|
24 0.5768871720E-01
|
|
25 0.1115651180E-02
|
|
26 0.7625510094E-02
|
|
27 -0.8741155414E-02
|
|
28 -0.2297831840E-14
|
|
29 -0.2027777702E-14
|
|
30 0.6445162095E-02
|
|
31 0.2100113480E-02
|
|
32 -0.7673864743E-01
|
|
33 0.2326686506E-01
|
|
34 -0.2047091250E-14
|
|
35 -0.6592300332E-01
|
|
36 0.4069808205E+00
|
|
37 -0.1449208512E-14
|
|
38 0.7570584001E-02
|
|
39 -0.1271623150E+00
|
|
40 -0.2651867318E-02
|
|
41 -0.3981070016E-02
|
|
42 0.6632940120E-02
|
|
43 -0.3973568911E-14
|
|
44 -0.1407972425E-14
|
|
45 -0.1506738894E-01
|
|
46 0.2100113480E-02
|
|
47 -0.7673864743E-01
|
|
48 0.2326686506E-01
|
|
49 0.2015774879E-14
|
|
50 0.6592300332E-01
|
|
51 0.4069808205E+00
|
|
52 0.8184153640E-15
|
|
53 -0.7570584001E-02
|
|
54 -0.1271623150E+00
|
|
55 -0.2651867318E-02
|
|
56 -0.3981070016E-02
|
|
57 0.6632940120E-02
|
|
58 -0.4575592184E-14
|
|
59 0.1254178049E-14
|
|
60 0.1506738894E-01
|
|
61 -0.1070888845E-02
|
|
62 0.3208047828E-01
|
|
63 -0.2929411584E-02
|
|
64 -0.8237481714E-15
|
|
65 0.3410695109E+00
|
|
66 -0.2054817037E+00
|
|
67 0.2429080767E-14
|
|
68 -0.5866415293E-01
|
|
69 0.4107978921E-01
|
|
70 0.1663563057E-02
|
|
71 -0.1613279862E-01
|
|
72 0.1446923494E-01
|
|
73 -0.8422137349E-15
|
|
74 -0.3262397474E-15
|
|
75 -0.6389366315E-02
|
|
76 -0.1070888845E-02
|
|
77 0.3208047828E-01
|
|
78 -0.2929411584E-02
|
|
79 0.1422141432E-14
|
|
80 -0.3410695109E+00
|
|
81 -0.2054817037E+00
|
|
82 -0.2440298919E-14
|
|
83 0.5866415293E-01
|
|
84 0.4107978921E-01
|
|
85 0.1663563057E-02
|
|
86 -0.1613279862E-01
|
|
87 0.1446923494E-01
|
|
88 -0.7229438749E-15
|
|
89 0.7497328365E-15
|
|
90 0.6389366315E-02
|
|
91 -0.7731297916E-01
|
|
92 0.3195209237E-01
|
|
93 0.7154056173E-14
|
|
94 0.4489282902E-02
|
|
95 0.5089709687E-02
|
|
96 -0.7731297916E-01
|
|
97 0.3195209237E-01
|
|
98 -0.5891859310E-14
|
|
99 -0.4489282902E-02
|
|
100 0.5089709687E-02
|
|
101 0.7821940652E-01
|
|
102 -0.2844987643E-01
|
|
103 0.3432282429E-14
|
|
104 -0.5721843660E-02
|
|
105 0.1035897905E-02
|
|
106 0.7821940652E-01
|
|
107 -0.2844987643E-01
|
|
108 -0.3306120521E-14
|
|
109 0.5721843660E-02
|
|
110 0.1035897905E-02
|
|
Sym= 1
|
|
Ene= -0.719826901558935
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 -0.6170651614E-02
|
|
2 0.2260040165E+00
|
|
3 0.2816710513E-01
|
|
4 -0.1268195731E-10
|
|
5 0.9238440453E-01
|
|
6 -0.1495972584E+00
|
|
7 0.8376230233E-11
|
|
8 -0.3267883927E-01
|
|
9 0.6167079186E-01
|
|
10 0.6947254751E-03
|
|
11 -0.1227439771E-01
|
|
12 0.1157967223E-01
|
|
13 -0.2049316130E-10
|
|
14 0.1881247647E-10
|
|
15 -0.2181648282E-01
|
|
16 0.6170651614E-02
|
|
17 -0.2260040165E+00
|
|
18 -0.2816710513E-01
|
|
19 0.1267990931E-10
|
|
20 0.9238440453E-01
|
|
21 0.1495972584E+00
|
|
22 -0.8372742307E-11
|
|
23 -0.3267883927E-01
|
|
24 -0.6167079186E-01
|
|
25 -0.6947254751E-03
|
|
26 0.1227439771E-01
|
|
27 -0.1157967223E-01
|
|
28 -0.2049360140E-10
|
|
29 -0.1881238094E-10
|
|
30 -0.2181648282E-01
|
|
31 0.5049505000E-02
|
|
32 -0.2178180531E+00
|
|
33 0.1915105252E-02
|
|
34 -0.1868163220E-10
|
|
35 -0.3279412452E+00
|
|
36 0.4974212350E-01
|
|
37 -0.1123115093E-10
|
|
38 0.9024224909E-01
|
|
39 0.1118822924E-01
|
|
40 -0.2723181013E-02
|
|
41 -0.1895682498E-01
|
|
42 0.2168000061E-01
|
|
43 -0.4265998643E-10
|
|
44 -0.1247510350E-10
|
|
45 -0.1052905143E-01
|
|
46 -0.5049505000E-02
|
|
47 0.2178180531E+00
|
|
48 -0.1915105252E-02
|
|
49 0.1868443605E-10
|
|
50 -0.3279412452E+00
|
|
51 -0.4974212350E-01
|
|
52 0.1122657184E-10
|
|
53 0.9024224909E-01
|
|
54 -0.1118822924E-01
|
|
55 0.2723181013E-02
|
|
56 0.1895682498E-01
|
|
57 -0.2168000061E-01
|
|
58 -0.4265980099E-10
|
|
59 0.1247514620E-10
|
|
60 -0.1052905143E-01
|
|
61 0.8492634029E-03
|
|
62 0.2253170552E+00
|
|
63 0.1868795424E-01
|
|
64 -0.9605928908E-11
|
|
65 0.4868540020E-01
|
|
66 -0.2483523088E-01
|
|
67 0.2593639458E-10
|
|
68 -0.2204371489E-01
|
|
69 0.1812315476E-01
|
|
70 0.2630357177E-02
|
|
71 -0.9498783255E-02
|
|
72 0.6868426077E-02
|
|
73 -0.9086802649E-11
|
|
74 -0.4680468328E-11
|
|
75 0.2397144891E-02
|
|
76 -0.8492634029E-03
|
|
77 -0.2253170552E+00
|
|
78 -0.1868795424E-01
|
|
79 0.9606196034E-11
|
|
80 0.4868540020E-01
|
|
81 0.2483523088E-01
|
|
82 -0.2593618276E-10
|
|
83 -0.2204371489E-01
|
|
84 -0.1812315476E-01
|
|
85 -0.2630357177E-02
|
|
86 0.9498783255E-02
|
|
87 -0.6868426077E-02
|
|
88 -0.9086743815E-11
|
|
89 0.4680390844E-11
|
|
90 0.2397144891E-02
|
|
91 -0.4234906874E+00
|
|
92 0.1363877909E+00
|
|
93 0.6482452749E-10
|
|
94 0.1876046251E-01
|
|
95 0.3780834931E-02
|
|
96 0.4234906874E+00
|
|
97 -0.1363877909E+00
|
|
98 -0.6482449592E-10
|
|
99 0.1876046251E-01
|
|
100 -0.3780834931E-02
|
|
101 0.3045135431E+00
|
|
102 -0.8564724056E-01
|
|
103 0.3335433039E-10
|
|
104 -0.6630369782E-02
|
|
105 0.1123505727E-01
|
|
106 -0.3045135431E+00
|
|
107 0.8564724056E-01
|
|
108 -0.3335441173E-10
|
|
109 -0.6630369782E-02
|
|
110 -0.1123505727E-01
|
|
Sym= 1
|
|
Ene= -0.661348504969042
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 0.2664684023E-02
|
|
2 0.3411519883E-02
|
|
3 0.1967392189E-02
|
|
4 -0.5419107033E-10
|
|
5 -0.2999691386E-01
|
|
6 0.3941626931E+00
|
|
7 0.3578703881E-10
|
|
8 -0.1941425866E-01
|
|
9 -0.9471042043E-01
|
|
10 -0.7537274694E-03
|
|
11 -0.7231295654E-02
|
|
12 0.7985023454E-02
|
|
13 -0.8757801249E-10
|
|
14 0.8039509948E-10
|
|
15 0.2901996261E-01
|
|
16 -0.2664684023E-02
|
|
17 -0.3411519883E-02
|
|
18 -0.1967392189E-02
|
|
19 0.5419261794E-10
|
|
20 -0.2999691386E-01
|
|
21 -0.3941626931E+00
|
|
22 -0.3578917270E-10
|
|
23 -0.1941425866E-01
|
|
24 0.9471042043E-01
|
|
25 0.7537274694E-03
|
|
26 0.7231295654E-02
|
|
27 -0.7985023454E-02
|
|
28 -0.8757781886E-10
|
|
29 -0.8039445710E-10
|
|
30 0.2901996261E-01
|
|
31 0.1473317344E-02
|
|
32 0.1501250784E+00
|
|
33 -0.1402621741E-01
|
|
34 -0.7984445515E-10
|
|
35 -0.3430846424E+00
|
|
36 -0.1817162030E+00
|
|
37 -0.4798466009E-10
|
|
38 0.6924510113E-01
|
|
39 0.3669636155E-01
|
|
40 -0.1107613574E-02
|
|
41 0.9416717547E-05
|
|
42 0.1098198387E-02
|
|
43 -0.1823080389E-09
|
|
44 -0.5331246797E-10
|
|
45 0.6644663456E-02
|
|
46 -0.1473317344E-02
|
|
47 -0.1501250784E+00
|
|
48 0.1402621741E-01
|
|
49 0.7984210304E-10
|
|
50 -0.3430846424E+00
|
|
51 0.1817162030E+00
|
|
52 0.4798765256E-10
|
|
53 0.6924510113E-01
|
|
54 -0.3669636155E-01
|
|
55 0.1107613574E-02
|
|
56 -0.9416717546E-05
|
|
57 -0.1098198387E-02
|
|
58 -0.1823078963E-09
|
|
59 0.5331284123E-10
|
|
60 0.6644663456E-02
|
|
61 -0.5804231730E-03
|
|
62 -0.8264688641E-01
|
|
63 -0.1284774154E-01
|
|
64 -0.4105141969E-10
|
|
65 -0.6450501326E-01
|
|
66 -0.1428729245E+00
|
|
67 0.1108380291E-09
|
|
68 -0.1537750673E-02
|
|
69 0.8758384042E-02
|
|
70 -0.2772026077E-02
|
|
71 -0.8208674817E-02
|
|
72 0.1098070089E-01
|
|
73 -0.3883148518E-10
|
|
74 -0.2000299512E-10
|
|
75 0.6510676662E-03
|
|
76 0.5804231730E-03
|
|
77 0.8264688641E-01
|
|
78 0.1284774154E-01
|
|
79 0.4105059845E-10
|
|
80 -0.6450501326E-01
|
|
81 0.1428729245E+00
|
|
82 -0.1108379839E-09
|
|
83 -0.1537750673E-02
|
|
84 -0.8758384042E-02
|
|
85 0.2772026077E-02
|
|
86 0.8208674817E-02
|
|
87 -0.1098070089E-01
|
|
88 -0.3883137682E-10
|
|
89 0.2000298506E-10
|
|
90 0.6510676662E-03
|
|
91 -0.2572287467E+00
|
|
92 0.7960306197E-01
|
|
93 0.2770287699E-09
|
|
94 0.1035859428E-01
|
|
95 -0.1175177860E-02
|
|
96 0.2572287467E+00
|
|
97 -0.7960306197E-01
|
|
98 -0.2770284398E-09
|
|
99 0.1035859428E-01
|
|
100 0.1175177860E-02
|
|
101 -0.3592086644E+00
|
|
102 0.1002959380E+00
|
|
103 0.1425403492E-09
|
|
104 0.1159019013E-01
|
|
105 -0.7803547289E-02
|
|
106 0.3592086644E+00
|
|
107 -0.1002959380E+00
|
|
108 -0.1425400491E-09
|
|
109 0.1159019013E-01
|
|
110 0.7803547289E-02
|
|
Sym= 1
|
|
Ene= -0.652434655813321
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 -0.7947197418E-03
|
|
2 -0.6710946471E-01
|
|
3 0.3361598455E-02
|
|
4 -0.3851918074E-15
|
|
5 0.4340229932E+00
|
|
6 -0.1427474182E+00
|
|
7 0.2083572401E-15
|
|
8 -0.1066220835E+00
|
|
9 0.2593678114E-01
|
|
10 0.6971680681E-03
|
|
11 -0.1970947325E-01
|
|
12 0.1901235378E-01
|
|
13 -0.7340708537E-15
|
|
14 0.1248827532E-14
|
|
15 -0.3469036233E-02
|
|
16 -0.7947197418E-03
|
|
17 -0.6710946471E-01
|
|
18 0.3361598455E-02
|
|
19 0.5472447078E-15
|
|
20 -0.4340229932E+00
|
|
21 -0.1427474182E+00
|
|
22 -0.1851610892E-15
|
|
23 0.1066220835E+00
|
|
24 0.2593678114E-01
|
|
25 0.6971680681E-03
|
|
26 -0.1970947325E-01
|
|
27 0.1901235378E-01
|
|
28 -0.7308096413E-15
|
|
29 0.3736963404E-16
|
|
30 0.3469036233E-02
|
|
31 0.1654002922E-02
|
|
32 0.1058851231E-01
|
|
33 -0.1558057229E-01
|
|
34 -0.6192470254E-15
|
|
35 -0.2189760826E+00
|
|
36 0.1760189743E-01
|
|
37 -0.7644260043E-16
|
|
38 0.5462905522E-01
|
|
39 -0.2987085843E-01
|
|
40 -0.2785508576E-02
|
|
41 -0.8834552121E-02
|
|
42 0.1162006521E-01
|
|
43 0.1781791302E-14
|
|
44 0.5999790279E-16
|
|
45 -0.2034768229E-01
|
|
46 0.1654002922E-02
|
|
47 0.1058851231E-01
|
|
48 -0.1558057229E-01
|
|
49 0.4997744233E-15
|
|
50 0.2189760826E+00
|
|
51 0.1760189743E-01
|
|
52 0.4842776503E-15
|
|
53 -0.5462905522E-01
|
|
54 -0.2987085843E-01
|
|
55 -0.2785508576E-02
|
|
56 -0.8834552121E-02
|
|
57 0.1162006521E-01
|
|
58 -0.4600778439E-14
|
|
59 0.8698649810E-15
|
|
60 0.2034768229E-01
|
|
61 -0.2877210521E-02
|
|
62 -0.7891785292E-01
|
|
63 -0.1196090707E-01
|
|
64 -0.2595246036E-15
|
|
65 -0.8583208230E-01
|
|
66 -0.3209811863E+00
|
|
67 0.9588752964E-15
|
|
68 0.4470681830E-03
|
|
69 0.1342415008E-01
|
|
70 -0.7234762895E-02
|
|
71 -0.5170266730E-02
|
|
72 0.1240502754E-01
|
|
73 -0.2916372316E-15
|
|
74 -0.6878500341E-15
|
|
75 0.1494431863E-01
|
|
76 -0.2877210521E-02
|
|
77 -0.7891785292E-01
|
|
78 -0.1196090707E-01
|
|
79 0.1649232624E-15
|
|
80 0.8583208230E-01
|
|
81 -0.3209811863E+00
|
|
82 -0.6640280039E-15
|
|
83 -0.4470681830E-03
|
|
84 0.1342415008E-01
|
|
85 -0.7234762895E-02
|
|
86 -0.5170266730E-02
|
|
87 0.1240502754E-01
|
|
88 -0.2053857349E-15
|
|
89 -0.2714917587E-15
|
|
90 -0.1494431863E-01
|
|
91 -0.2140026118E+00
|
|
92 0.5562387302E-01
|
|
93 0.1949169698E-14
|
|
94 0.7510974599E-02
|
|
95 0.4299854215E-02
|
|
96 -0.2140026118E+00
|
|
97 0.5562387302E-01
|
|
98 -0.2262789440E-14
|
|
99 -0.7510974599E-02
|
|
100 0.4299854215E-02
|
|
101 0.3264689753E+00
|
|
102 -0.8751516039E-01
|
|
103 0.1379593604E-14
|
|
104 -0.9452691601E-03
|
|
105 0.1351753295E-01
|
|
106 0.3264689753E+00
|
|
107 -0.8751516039E-01
|
|
108 -0.7183934219E-15
|
|
109 0.9452691601E-03
|
|
110 0.1351753295E-01
|
|
Sym= 1
|
|
Ene= -0.639748665427756
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 -0.1340274184E-16
|
|
2 0.3549052311E-15
|
|
3 -0.2952201537E-14
|
|
4 -0.2408637545E+00
|
|
5 0.2073792179E-14
|
|
6 0.7166095516E-15
|
|
7 0.2349595244E-01
|
|
8 -0.2717142702E-14
|
|
9 -0.5175740237E-15
|
|
10 -0.6010049342E-15
|
|
11 -0.9531801697E-16
|
|
12 0.6963250571E-15
|
|
13 0.6367043255E-02
|
|
14 -0.1294696124E-01
|
|
15 -0.8116967228E-15
|
|
16 -0.2689412415E-15
|
|
17 -0.1652605995E-14
|
|
18 0.4982107077E-14
|
|
19 -0.2408637545E+00
|
|
20 -0.7333655166E-15
|
|
21 0.3668645942E-15
|
|
22 0.2349595244E-01
|
|
23 0.2471758643E-14
|
|
24 0.4718513083E-14
|
|
25 -0.4376539344E-15
|
|
26 0.1026110088E-14
|
|
27 -0.5884573371E-15
|
|
28 -0.6367043255E-02
|
|
29 -0.1294696124E-01
|
|
30 -0.6664436434E-15
|
|
31 0.7789658633E-16
|
|
32 0.1030992011E-14
|
|
33 0.1586558305E-14
|
|
34 -0.3068068891E+00
|
|
35 -0.1749724112E-15
|
|
36 0.1112228296E-14
|
|
37 0.2457243245E-01
|
|
38 0.2748504142E-14
|
|
39 -0.9619446677E-15
|
|
40 0.6449946908E-15
|
|
41 -0.6390212252E-15
|
|
42 -0.5973468799E-17
|
|
43 0.1907370762E-01
|
|
44 -0.8166238635E-02
|
|
45 -0.8499477357E-15
|
|
46 0.2465084829E-15
|
|
47 0.5502736758E-15
|
|
48 -0.4975198602E-14
|
|
49 -0.3068068891E+00
|
|
50 -0.8399262147E-16
|
|
51 -0.3200699488E-15
|
|
52 0.2457243245E-01
|
|
53 -0.3427023856E-14
|
|
54 0.1541602969E-14
|
|
55 0.7182691362E-15
|
|
56 0.8431837703E-16
|
|
57 -0.8025878164E-15
|
|
58 -0.1907370762E-01
|
|
59 -0.8166238635E-02
|
|
60 0.3946824668E-15
|
|
61 -0.2189312698E-15
|
|
62 -0.9607436968E-15
|
|
63 0.1721531463E-14
|
|
64 -0.4107779089E+00
|
|
65 0.6127569979E-15
|
|
66 -0.3189361972E-16
|
|
67 0.6512131127E-02
|
|
68 -0.2111317595E-14
|
|
69 0.9988520425E-15
|
|
70 -0.5301245213E-16
|
|
71 0.1198939215E-15
|
|
72 -0.6688150239E-16
|
|
73 0.1551614679E-01
|
|
74 0.2081134108E-01
|
|
75 0.6094755870E-15
|
|
76 -0.7512472910E-16
|
|
77 -0.6913027137E-15
|
|
78 0.1152149008E-14
|
|
79 -0.4107779089E+00
|
|
80 -0.5360625944E-15
|
|
81 -0.6581192610E-15
|
|
82 0.6512131127E-02
|
|
83 -0.9081729908E-15
|
|
84 -0.4244723669E-15
|
|
85 -0.4864383283E-15
|
|
86 0.2101532752E-15
|
|
87 0.2762850161E-15
|
|
88 -0.1551614679E-01
|
|
89 0.2081134108E-01
|
|
90 -0.1279272815E-15
|
|
91 -0.1294864479E-14
|
|
92 -0.5779987822E-15
|
|
93 -0.6512498536E-02
|
|
94 0.1885117643E-15
|
|
95 0.8099412948E-15
|
|
96 -0.7755366308E-15
|
|
97 -0.9441910460E-15
|
|
98 -0.6512498536E-02
|
|
99 -0.1815692854E-15
|
|
100 0.4200928862E-15
|
|
101 -0.7040748569E-15
|
|
102 0.1337494366E-14
|
|
103 -0.5305667670E-02
|
|
104 0.4616416757E-15
|
|
105 -0.7733116852E-15
|
|
106 0.7964834681E-15
|
|
107 0.2563909100E-14
|
|
108 -0.5305667670E-02
|
|
109 0.2751781267E-15
|
|
110 0.3287559385E-16
|
|
Sym= 1
|
|
Ene= -0.546977213526873
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 0.1155750019E-02
|
|
2 -0.4586150893E-01
|
|
3 -0.3798811711E-01
|
|
4 0.9140924459E-15
|
|
5 -0.2238826797E+00
|
|
6 -0.1353134662E+00
|
|
7 0.1071378434E-15
|
|
8 0.1102117827E-01
|
|
9 0.3011579493E-01
|
|
10 0.1351515598E-03
|
|
11 0.1136823002E-01
|
|
12 -0.1150339564E-01
|
|
13 0.9462678436E-15
|
|
14 -0.4431075618E-15
|
|
15 0.5026457405E-02
|
|
16 0.1155750019E-02
|
|
17 -0.4586150893E-01
|
|
18 -0.3798811711E-01
|
|
19 -0.1688991675E-14
|
|
20 0.2238826797E+00
|
|
21 -0.1353134662E+00
|
|
22 0.1354808937E-14
|
|
23 -0.1102117827E-01
|
|
24 0.3011579493E-01
|
|
25 0.1351515598E-03
|
|
26 0.1136823002E-01
|
|
27 -0.1150339564E-01
|
|
28 0.2189818604E-16
|
|
29 0.3820977488E-15
|
|
30 -0.5026457405E-02
|
|
31 -0.8031876951E-03
|
|
32 0.2182379142E-01
|
|
33 -0.2422801869E-01
|
|
34 0.5584754801E-16
|
|
35 0.2279576010E+00
|
|
36 0.8647332236E-01
|
|
37 0.2511735325E-15
|
|
38 -0.3567825610E-02
|
|
39 -0.7971045144E-01
|
|
40 0.9742119041E-03
|
|
41 0.3240544361E-01
|
|
42 -0.3337965772E-01
|
|
43 0.4595187486E-14
|
|
44 0.1023756366E-14
|
|
45 -0.7021777975E-02
|
|
46 -0.8031876951E-03
|
|
47 0.2182379142E-01
|
|
48 -0.2422801869E-01
|
|
49 -0.5005328826E-15
|
|
50 -0.2279576010E+00
|
|
51 0.8647332236E-01
|
|
52 -0.1592582877E-14
|
|
53 0.3567825610E-02
|
|
54 -0.7971045144E-01
|
|
55 0.9742119041E-03
|
|
56 0.3240544361E-01
|
|
57 -0.3337965772E-01
|
|
58 -0.6174412069E-15
|
|
59 -0.1981586484E-15
|
|
60 0.7021777975E-02
|
|
61 -0.7657475539E-03
|
|
62 -0.1467000291E+00
|
|
63 -0.1930580654E-01
|
|
64 -0.2792810673E-15
|
|
65 -0.4331550167E+00
|
|
66 -0.2997312410E+00
|
|
67 0.1797126163E-17
|
|
68 0.3346962936E-01
|
|
69 -0.4031883986E-01
|
|
70 -0.1396423314E-01
|
|
71 0.1728282680E-01
|
|
72 -0.3318592404E-02
|
|
73 0.4993508726E-15
|
|
74 0.4332758371E-16
|
|
75 0.1749382810E-01
|
|
76 -0.7657475539E-03
|
|
77 -0.1467000291E+00
|
|
78 -0.1930580654E-01
|
|
79 -0.2955410049E-15
|
|
80 0.4331550167E+00
|
|
81 -0.2997312410E+00
|
|
82 0.1664249054E-14
|
|
83 -0.3346962936E-01
|
|
84 -0.4031883986E-01
|
|
85 -0.1396423314E-01
|
|
86 0.1728282680E-01
|
|
87 -0.3318592404E-02
|
|
88 0.4890225511E-15
|
|
89 -0.4765282746E-15
|
|
90 -0.1749382810E-01
|
|
91 0.3144167317E+00
|
|
92 -0.8078877974E-01
|
|
93 -0.1630983911E-14
|
|
94 -0.9047171909E-02
|
|
95 0.2102951895E-02
|
|
96 0.3144167317E+00
|
|
97 -0.8078877974E-01
|
|
98 0.3711196363E-14
|
|
99 0.9047171909E-02
|
|
100 0.2102951895E-02
|
|
101 -0.3994333152E-01
|
|
102 0.1431302728E-01
|
|
103 -0.9584679971E-15
|
|
104 -0.3960548140E-02
|
|
105 -0.3534047109E-02
|
|
106 -0.3994333152E-01
|
|
107 0.1431302728E-01
|
|
108 0.1164324529E-14
|
|
109 0.3960548140E-02
|
|
110 -0.3534047109E-02
|
|
Sym= 1
|
|
Ene= -0.469458223490226
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 -0.3127274795E-03
|
|
2 -0.6047732432E-01
|
|
3 0.1554708087E-01
|
|
4 0.2835309882E-10
|
|
5 -0.4163305294E-01
|
|
6 -0.1771946089E+00
|
|
7 -0.1872279434E-10
|
|
8 -0.8066326252E-01
|
|
9 -0.1058323669E-01
|
|
10 -0.3963614546E-03
|
|
11 -0.1926053058E-02
|
|
12 0.2322414271E-02
|
|
13 0.4582258619E-10
|
|
14 -0.4206368256E-10
|
|
15 -0.1627636719E-01
|
|
16 0.3127274795E-03
|
|
17 0.6047732432E-01
|
|
18 -0.1554708087E-01
|
|
19 -0.2835433663E-10
|
|
20 -0.4163305294E-01
|
|
21 0.1771946089E+00
|
|
22 0.1872478852E-10
|
|
23 -0.8066326252E-01
|
|
24 0.1058323669E-01
|
|
25 0.3963614546E-03
|
|
26 0.1926053058E-02
|
|
27 -0.2322414271E-02
|
|
28 0.4582195809E-10
|
|
29 0.4206334761E-10
|
|
30 -0.1627636719E-01
|
|
31 0.4300909067E-02
|
|
32 0.1445593898E+00
|
|
33 -0.1956735001E-01
|
|
34 0.4177635383E-10
|
|
35 -0.8206603047E-01
|
|
36 0.3090962311E+00
|
|
37 0.2510491111E-10
|
|
38 0.5206768775E-01
|
|
39 -0.1587183171E+00
|
|
40 -0.5337734341E-03
|
|
41 0.1111428669E-01
|
|
42 -0.1058051819E-01
|
|
43 0.9538690768E-10
|
|
44 0.2789356053E-10
|
|
45 -0.1833085936E-01
|
|
46 -0.4300909067E-02
|
|
47 -0.1445593898E+00
|
|
48 0.1956735001E-01
|
|
49 -0.4177561607E-10
|
|
50 -0.8206603047E-01
|
|
51 -0.3090962311E+00
|
|
52 -0.2510713713E-10
|
|
53 0.5206768775E-01
|
|
54 0.1587183171E+00
|
|
55 0.5337734341E-03
|
|
56 -0.1111428669E-01
|
|
57 0.1058051819E-01
|
|
58 0.9538708080E-10
|
|
59 -0.2789419556E-10
|
|
60 -0.1833085936E-01
|
|
61 -0.4369356870E-02
|
|
62 -0.3041171006E+00
|
|
63 -0.5779433863E-01
|
|
64 0.2147791659E-10
|
|
65 -0.9440322751E-01
|
|
66 -0.5427060856E+00
|
|
67 -0.5799081733E-10
|
|
68 -0.1263498475E-01
|
|
69 -0.5501530383E-01
|
|
70 -0.1325846034E-01
|
|
71 -0.3486344272E-02
|
|
72 0.1674480461E-01
|
|
73 0.2031748468E-10
|
|
74 0.1046562975E-10
|
|
75 -0.1373909565E-01
|
|
76 0.4369356870E-02
|
|
77 0.3041171006E+00
|
|
78 0.5779433863E-01
|
|
79 -0.2147747996E-10
|
|
80 -0.9440322751E-01
|
|
81 0.5427060856E+00
|
|
82 0.5799115861E-10
|
|
83 -0.1263498475E-01
|
|
84 0.5501530383E-01
|
|
85 0.1325846034E-01
|
|
86 0.3486344272E-02
|
|
87 -0.1674480461E-01
|
|
88 0.2031740465E-10
|
|
89 -0.1046597472E-10
|
|
90 -0.1373909565E-01
|
|
91 0.4118730667E-01
|
|
92 -0.2938383876E-01
|
|
93 -0.1449459946E-09
|
|
94 -0.1743454088E-02
|
|
95 0.8416443692E-02
|
|
96 -0.4118730667E-01
|
|
97 0.2938383876E-01
|
|
98 0.1449463679E-09
|
|
99 -0.1743454088E-02
|
|
100 -0.8416443692E-02
|
|
101 0.1427256840E+00
|
|
102 -0.7827857844E-02
|
|
103 -0.7457923821E-10
|
|
104 -0.2004750100E-02
|
|
105 0.1506016163E-02
|
|
106 -0.1427256840E+00
|
|
107 0.7827857844E-02
|
|
108 0.7457954634E-10
|
|
109 -0.2004750100E-02
|
|
110 -0.1506016163E-02
|
|
Sym= 1
|
|
Ene= -0.461263216753088
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 0.1036865304E-14
|
|
2 0.5925907202E-14
|
|
3 -0.7397848219E-14
|
|
4 -0.4716460418E+00
|
|
5 0.1013383619E-14
|
|
6 0.2534380651E-14
|
|
7 -0.1624609300E-01
|
|
8 -0.3498052071E-14
|
|
9 -0.2553176360E-14
|
|
10 0.4290957854E-15
|
|
11 -0.1270232594E-14
|
|
12 0.8411352204E-15
|
|
13 0.2098630064E-01
|
|
14 -0.7287095417E-02
|
|
15 -0.1420878331E-15
|
|
16 0.4585667996E-15
|
|
17 0.3606780076E-14
|
|
18 -0.2832052576E-14
|
|
19 -0.4716460418E+00
|
|
20 -0.1178180460E-14
|
|
21 0.2250641861E-14
|
|
22 -0.1624609300E-01
|
|
23 0.3305459501E-14
|
|
24 0.2656327359E-15
|
|
25 0.7352125459E-15
|
|
26 -0.1471670103E-14
|
|
27 0.7364554957E-15
|
|
28 -0.2098630064E-01
|
|
29 -0.7287095417E-02
|
|
30 -0.1216627950E-15
|
|
31 -0.1172594683E-15
|
|
32 0.1710814759E-14
|
|
33 -0.3747758768E-15
|
|
34 -0.6834142325E-01
|
|
35 0.2147011556E-14
|
|
36 0.6512864324E-15
|
|
37 0.1764499447E-01
|
|
38 -0.2299324289E-14
|
|
39 -0.2334952252E-14
|
|
40 0.8515361812E-15
|
|
41 -0.7671056974E-15
|
|
42 -0.8443292946E-16
|
|
43 0.1101180184E-02
|
|
44 0.3097062731E-01
|
|
45 -0.1545860934E-14
|
|
46 0.9634768995E-16
|
|
47 0.9118939057E-15
|
|
48 -0.4044439702E-14
|
|
49 -0.6834142325E-01
|
|
50 -0.1691404527E-14
|
|
51 0.5040585526E-15
|
|
52 0.1764499447E-01
|
|
53 -0.1199234204E-14
|
|
54 -0.1434351971E-14
|
|
55 0.6735028911E-15
|
|
56 -0.6283333772E-15
|
|
57 -0.4517160192E-16
|
|
58 -0.1101180184E-02
|
|
59 0.3097062731E-01
|
|
60 0.6502683011E-15
|
|
61 -0.8292333311E-15
|
|
62 -0.4136618434E-14
|
|
63 0.4349170016E-14
|
|
64 0.3508207629E+00
|
|
65 0.7009945925E-15
|
|
66 -0.2215045494E-14
|
|
67 0.3125845812E-01
|
|
68 -0.3741673037E-15
|
|
69 0.1470347206E-14
|
|
70 0.2932591079E-15
|
|
71 -0.8280335572E-15
|
|
72 0.5347745090E-15
|
|
73 -0.1897149959E-01
|
|
74 -0.8535877382E-02
|
|
75 -0.4920737333E-15
|
|
76 -0.1062781687E-14
|
|
77 -0.5003219817E-14
|
|
78 0.7672633532E-14
|
|
79 0.3508207629E+00
|
|
80 -0.1168468442E-15
|
|
81 -0.2703860508E-14
|
|
82 0.3125845812E-01
|
|
83 -0.1167122818E-15
|
|
84 -0.6404481917E-16
|
|
85 0.1773327506E-15
|
|
86 -0.8838799771E-15
|
|
87 0.7065472873E-15
|
|
88 0.1897149959E-01
|
|
89 -0.8535877382E-02
|
|
90 0.6191282875E-15
|
|
91 0.2972684236E-15
|
|
92 0.2196161792E-14
|
|
93 -0.2164061111E-02
|
|
94 -0.1147250729E-15
|
|
95 0.1672974416E-14
|
|
96 0.8431746604E-17
|
|
97 0.9338336969E-15
|
|
98 -0.2164061111E-02
|
|
99 0.2034413253E-15
|
|
100 0.1164935479E-14
|
|
101 -0.9688237521E-15
|
|
102 0.1133198236E-14
|
|
103 -0.1154776734E-01
|
|
104 0.7152234502E-15
|
|
105 0.1101443201E-15
|
|
106 0.1358533635E-15
|
|
107 0.1216585012E-14
|
|
108 -0.1154776734E-01
|
|
109 -0.7095534294E-15
|
|
110 0.5669478394E-15
|
|
Sym= 1
|
|
Ene= -0.447235866384803
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 0.2020470477E-10
|
|
2 0.9002121326E-10
|
|
3 -0.8576633202E-09
|
|
4 -0.2096197413E+00
|
|
5 -0.2935867341E-10
|
|
6 -0.6269270449E-10
|
|
7 -0.6178889374E-02
|
|
8 0.1731503266E-08
|
|
9 0.1228133424E-08
|
|
10 -0.2724227745E-10
|
|
11 -0.2467291455E-10
|
|
12 0.5191519007E-10
|
|
13 -0.1771112055E-01
|
|
14 -0.1861675694E-01
|
|
15 0.1676225175E-09
|
|
16 -0.2020474090E-10
|
|
17 -0.9002126932E-10
|
|
18 0.8576618514E-09
|
|
19 0.2096197413E+00
|
|
20 -0.2935908881E-10
|
|
21 0.6269332635E-10
|
|
22 0.6178889374E-02
|
|
23 0.1731505740E-08
|
|
24 -0.1228132821E-08
|
|
25 0.2724228288E-10
|
|
26 0.2467217323E-10
|
|
27 -0.5191445418E-10
|
|
28 -0.1771112055E-01
|
|
29 0.1861675694E-01
|
|
30 0.1676222863E-09
|
|
31 0.1496783570E-10
|
|
32 0.6323869759E-10
|
|
33 -0.1002006929E-08
|
|
34 -0.4819501756E+00
|
|
35 0.3883881399E-10
|
|
36 0.2999744079E-09
|
|
37 -0.2472768604E-01
|
|
38 -0.5822890074E-09
|
|
39 0.8663045028E-09
|
|
40 -0.3963711003E-10
|
|
41 -0.1598899404E-09
|
|
42 0.1995270526E-09
|
|
43 0.1660806756E-01
|
|
44 -0.7968251519E-02
|
|
45 -0.1510091250E-09
|
|
46 -0.1496754743E-10
|
|
47 -0.6323762215E-10
|
|
48 0.1002005546E-08
|
|
49 0.4819501756E+00
|
|
50 0.3883823811E-10
|
|
51 -0.2999749354E-09
|
|
52 0.2472768604E-01
|
|
53 -0.5822896110E-09
|
|
54 -0.8663049365E-09
|
|
55 0.3963669143E-10
|
|
56 0.1598900159E-09
|
|
57 -0.1995267095E-09
|
|
58 0.1660806756E-01
|
|
59 0.7968251519E-02
|
|
60 -0.1510078759E-09
|
|
61 0.4897644115E-10
|
|
62 0.1502287529E-09
|
|
63 -0.1056612137E-08
|
|
64 -0.3034069111E+00
|
|
65 -0.1603554515E-09
|
|
66 0.2105702336E-09
|
|
67 -0.1653876748E-01
|
|
68 0.1230665790E-09
|
|
69 0.6273286691E-10
|
|
70 0.2468358426E-10
|
|
71 0.6939225399E-12
|
|
72 -0.2537750680E-10
|
|
73 -0.1276616025E-01
|
|
74 0.2117453980E-01
|
|
75 -0.4900591018E-10
|
|
76 -0.4897654513E-10
|
|
77 -0.1502300778E-09
|
|
78 0.1056613468E-08
|
|
79 0.3034069111E+00
|
|
80 -0.1603546819E-09
|
|
81 -0.2105704080E-09
|
|
82 0.1653876748E-01
|
|
83 0.1230660439E-09
|
|
84 -0.6273275005E-10
|
|
85 -0.2468301142E-10
|
|
86 -0.6937574621E-12
|
|
87 0.2537676888E-10
|
|
88 -0.1276616025E-01
|
|
89 -0.2117453980E-01
|
|
90 -0.4900604414E-10
|
|
91 0.5478989302E-09
|
|
92 -0.2000928516E-09
|
|
93 -0.1113783859E-01
|
|
94 0.1127930436E-09
|
|
95 -0.1000961625E-09
|
|
96 -0.5478998209E-09
|
|
97 0.2000938122E-09
|
|
98 0.1113783859E-01
|
|
99 0.1127931723E-09
|
|
100 0.1000977492E-09
|
|
101 0.2732453166E-09
|
|
102 -0.1158869791E-09
|
|
103 -0.5132693125E-02
|
|
104 -0.2061050413E-09
|
|
105 -0.2150453282E-09
|
|
106 -0.2732444360E-09
|
|
107 0.1158874833E-09
|
|
108 0.5132693125E-02
|
|
109 -0.2061060361E-09
|
|
110 0.2150464403E-09
|
|
Sym= 1
|
|
Ene= 1.709440720655422E-002
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.1563637105E-10
|
|
2 0.6966703012E-10
|
|
3 -0.6637547842E-09
|
|
4 0.4182260918E+00
|
|
5 -0.2272078246E-10
|
|
6 -0.4851767434E-10
|
|
7 0.3269490406E+00
|
|
8 0.1340024851E-08
|
|
9 0.9504606520E-09
|
|
10 -0.2108260474E-10
|
|
11 -0.1909396184E-10
|
|
12 0.4017656509E-10
|
|
13 0.2342675071E-01
|
|
14 0.5044166600E-02
|
|
15 0.1297243929E-09
|
|
16 -0.1563711874E-10
|
|
17 -0.6967055918E-10
|
|
18 0.6637568738E-09
|
|
19 -0.4182260918E+00
|
|
20 -0.2272123002E-10
|
|
21 0.4851805389E-10
|
|
22 -0.3269490406E+00
|
|
23 0.1340025539E-08
|
|
24 -0.9504613681E-09
|
|
25 0.2108264224E-10
|
|
26 0.1909485351E-10
|
|
27 -0.4017749425E-10
|
|
28 0.2342675071E-01
|
|
29 -0.5044166600E-02
|
|
30 0.1297244758E-09
|
|
31 0.1158322552E-10
|
|
32 0.4894051806E-10
|
|
33 -0.7754559064E-09
|
|
34 0.4477656796E-01
|
|
35 0.3005659390E-10
|
|
36 0.2321528237E-09
|
|
37 -0.3506271438E-01
|
|
38 -0.4506374923E-09
|
|
39 0.6704399553E-09
|
|
40 -0.3067525635E-10
|
|
41 -0.1237402036E-09
|
|
42 0.1544154616E-09
|
|
43 0.5273301582E-02
|
|
44 -0.4561736529E-01
|
|
45 -0.1168661059E-09
|
|
46 -0.1158309055E-10
|
|
47 -0.4894018895E-10
|
|
48 0.7754553432E-09
|
|
49 -0.4477656796E-01
|
|
50 0.3005760076E-10
|
|
51 -0.2321541661E-09
|
|
52 0.3506271438E-01
|
|
53 -0.4506377067E-09
|
|
54 -0.6704394847E-09
|
|
55 0.3067588955E-10
|
|
56 0.1237396131E-09
|
|
57 -0.1544155043E-09
|
|
58 0.5273301582E-02
|
|
59 0.4561736529E-01
|
|
60 -0.1168677755E-09
|
|
61 0.3790377951E-10
|
|
62 0.1162649777E-09
|
|
63 -0.8177227311E-09
|
|
64 -0.4328341576E+00
|
|
65 -0.1240993001E-09
|
|
66 0.1629616058E-09
|
|
67 -0.1593891595E+00
|
|
68 0.9524001644E-10
|
|
69 0.4855183525E-10
|
|
70 0.1910255041E-10
|
|
71 0.5371920469E-12
|
|
72 -0.1963974246E-10
|
|
73 -0.1046307991E-01
|
|
74 0.1062100810E-01
|
|
75 -0.3792592451E-10
|
|
76 -0.3790351904E-10
|
|
77 -0.1162640033E-09
|
|
78 0.8177223614E-09
|
|
79 0.4328341576E+00
|
|
80 -0.1241015627E-09
|
|
81 -0.1629620127E-09
|
|
82 0.1593891595E+00
|
|
83 0.9524177224E-10
|
|
84 -0.4855188278E-10
|
|
85 -0.1910295452E-10
|
|
86 -0.5374648563E-12
|
|
87 0.1964041938E-10
|
|
88 -0.1046307991E-01
|
|
89 -0.1062100810E-01
|
|
90 -0.3792636925E-10
|
|
91 0.4240231705E-09
|
|
92 -0.1548545190E-09
|
|
93 0.3402431704E-02
|
|
94 0.8729147112E-10
|
|
95 -0.7746613193E-10
|
|
96 -0.4240214948E-09
|
|
97 0.1548541316E-09
|
|
98 -0.3402431704E-02
|
|
99 0.8729205043E-10
|
|
100 0.7746536458E-10
|
|
101 0.2114687092E-09
|
|
102 -0.8968766376E-10
|
|
103 0.1395386489E-01
|
|
104 -0.1595075075E-09
|
|
105 -0.1664253940E-09
|
|
106 -0.2114670233E-09
|
|
107 0.8968631840E-10
|
|
108 -0.1395386489E-01
|
|
109 -0.1595064661E-09
|
|
110 0.1664255521E-09
|
|
Sym= 1
|
|
Ene= 4.413513924044601E-002
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.2045019070E-15
|
|
2 -0.3608606971E-14
|
|
3 0.1429926581E-14
|
|
4 -0.2392750746E+00
|
|
5 0.1276719141E-14
|
|
6 -0.2023586292E-14
|
|
7 -0.1767224832E+00
|
|
8 -0.1549440594E-14
|
|
9 0.2077940498E-14
|
|
10 -0.1390528781E-14
|
|
11 0.1164609792E-14
|
|
12 0.2259234646E-15
|
|
13 0.2790991069E-01
|
|
14 0.2570262454E-01
|
|
15 -0.1873725701E-15
|
|
16 -0.4533085974E-15
|
|
17 -0.4824907048E-14
|
|
18 -0.4313409328E-15
|
|
19 -0.2392750746E+00
|
|
20 -0.1958044612E-15
|
|
21 -0.2309638432E-14
|
|
22 -0.1767224832E+00
|
|
23 -0.8787924464E-15
|
|
24 -0.6606251201E-15
|
|
25 -0.1165050088E-14
|
|
26 0.2013061757E-14
|
|
27 -0.8480094070E-15
|
|
28 -0.2790991069E-01
|
|
29 0.2570262454E-01
|
|
30 -0.6110174645E-15
|
|
31 0.2895988689E-16
|
|
32 -0.2025708189E-14
|
|
33 0.2948317018E-14
|
|
34 0.4931402836E+00
|
|
35 -0.6622890372E-15
|
|
36 -0.4615311420E-15
|
|
37 0.3192000585E+00
|
|
38 0.2055287572E-14
|
|
39 0.6303445269E-17
|
|
40 0.3913141158E-16
|
|
41 0.6008779115E-15
|
|
42 -0.6400060047E-15
|
|
43 0.1059369409E-01
|
|
44 0.4627558612E-03
|
|
45 -0.4053343450E-15
|
|
46 -0.1006468975E-14
|
|
47 -0.2690119226E-14
|
|
48 0.8051113164E-14
|
|
49 0.4931402836E+00
|
|
50 -0.1127674852E-15
|
|
51 -0.2029855430E-14
|
|
52 0.3192000585E+00
|
|
53 0.4849981807E-14
|
|
54 0.2217754456E-14
|
|
55 -0.2251323752E-15
|
|
56 0.1137029458E-14
|
|
57 -0.9118945181E-15
|
|
58 -0.1059369409E-01
|
|
59 0.4627558612E-03
|
|
60 0.1152227671E-15
|
|
61 0.3199231340E-15
|
|
62 0.2601696191E-14
|
|
63 -0.1880151755E-14
|
|
64 -0.2531413553E+00
|
|
65 -0.1075327607E-14
|
|
66 0.2650302520E-14
|
|
67 -0.1490071202E+00
|
|
68 0.1019245815E-14
|
|
69 -0.3042657468E-14
|
|
70 -0.6171507948E-15
|
|
71 0.5234718494E-15
|
|
72 0.9367888710E-16
|
|
73 0.2631355659E-01
|
|
74 -0.9627785318E-02
|
|
75 0.1755168174E-15
|
|
76 0.1610025495E-14
|
|
77 0.5475406494E-14
|
|
78 -0.1027518424E-13
|
|
79 -0.2531413553E+00
|
|
80 0.8229300051E-15
|
|
81 0.2466128974E-14
|
|
82 -0.1490071202E+00
|
|
83 -0.2128849392E-14
|
|
84 -0.3414940081E-15
|
|
85 -0.1018335545E-14
|
|
86 0.7710091836E-15
|
|
87 0.2473262986E-15
|
|
88 -0.2631355659E-01
|
|
89 -0.9627785318E-02
|
|
90 0.1738736556E-15
|
|
91 -0.2439355067E-14
|
|
92 -0.3143978889E-15
|
|
93 0.1767718260E-01
|
|
94 0.5725962298E-15
|
|
95 0.3926026153E-15
|
|
96 -0.4183939061E-15
|
|
97 0.7843308401E-15
|
|
98 0.1767718260E-01
|
|
99 -0.8087565036E-15
|
|
100 -0.1065043773E-16
|
|
101 0.1128429561E-14
|
|
102 -0.1539031521E-15
|
|
103 -0.9342095557E-02
|
|
104 0.5834659792E-16
|
|
105 -0.1052730779E-14
|
|
106 0.9926058166E-15
|
|
107 -0.7017126049E-15
|
|
108 -0.9342095557E-02
|
|
109 0.4505340623E-15
|
|
110 -0.3992412414E-15
|
|
Sym= 1
|
|
Ene= 0.128907755693216
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.2677193004E-01
|
|
2 -0.8769225003E-01
|
|
3 -0.8754631715E+00
|
|
4 0.3399511205E-15
|
|
5 -0.1163720843E+00
|
|
6 0.2015085336E+00
|
|
7 -0.3229178576E-15
|
|
8 -0.2733759812E+00
|
|
9 0.3714849099E+00
|
|
10 0.6690710854E-02
|
|
11 -0.6236285837E-02
|
|
12 -0.4544068677E-03
|
|
13 -0.4056690647E-15
|
|
14 0.1399082800E-15
|
|
15 -0.4418060833E-02
|
|
16 0.2677193004E-01
|
|
17 -0.8769225003E-01
|
|
18 -0.8754631715E+00
|
|
19 0.2258839549E-15
|
|
20 0.1163720843E+00
|
|
21 0.2015085336E+00
|
|
22 0.6689237715E-15
|
|
23 0.2733759812E+00
|
|
24 0.3714849099E+00
|
|
25 0.6690710854E-02
|
|
26 -0.6236285837E-02
|
|
27 -0.4544068677E-03
|
|
28 0.1726549364E-15
|
|
29 0.9151516625E-15
|
|
30 0.4418060833E-02
|
|
31 0.1645986212E-01
|
|
32 -0.5055371532E-01
|
|
33 -0.4804881507E+00
|
|
34 0.7053988495E-15
|
|
35 -0.1313753092E+00
|
|
36 0.1096426688E-01
|
|
37 -0.5330775853E-15
|
|
38 -0.1259409710E+00
|
|
39 -0.6287474882E-01
|
|
40 0.7244804448E-02
|
|
41 0.2187595398E-02
|
|
42 -0.9432463167E-02
|
|
43 0.6911511900E-15
|
|
44 0.3015945734E-16
|
|
45 0.3937144052E-02
|
|
46 0.1645986212E-01
|
|
47 -0.5055371532E-01
|
|
48 -0.4804881507E+00
|
|
49 0.5837363632E-15
|
|
50 0.1313753092E+00
|
|
51 0.1096426688E-01
|
|
52 -0.4834323186E-15
|
|
53 0.1259409710E+00
|
|
54 -0.6287474882E-01
|
|
55 0.7244804448E-02
|
|
56 0.2187595398E-02
|
|
57 -0.9432463167E-02
|
|
58 -0.1385991749E-14
|
|
59 0.8021958887E-16
|
|
60 -0.3937144052E-02
|
|
61 -0.2894294638E-02
|
|
62 -0.4558676444E-01
|
|
63 0.3846122459E-01
|
|
64 -0.4424162425E-15
|
|
65 0.1726372196E-01
|
|
66 0.4845533360E-01
|
|
67 0.5728792612E-15
|
|
68 0.3952981590E-01
|
|
69 0.2646559629E-01
|
|
70 0.1918999207E-02
|
|
71 -0.4349016967E-02
|
|
72 0.2430024701E-02
|
|
73 -0.2148317233E-15
|
|
74 -0.2716948378E-15
|
|
75 0.1751495158E-02
|
|
76 -0.2894294638E-02
|
|
77 -0.4558676444E-01
|
|
78 0.3846122459E-01
|
|
79 -0.1152721756E-15
|
|
80 -0.1726372196E-01
|
|
81 0.4845533360E-01
|
|
82 -0.1470954069E-15
|
|
83 -0.3952981590E-01
|
|
84 0.2646559629E-01
|
|
85 0.1918999207E-02
|
|
86 -0.4349016967E-02
|
|
87 0.2430024701E-02
|
|
88 -0.3162248221E-15
|
|
89 -0.1821585832E-15
|
|
90 -0.1751495158E-02
|
|
91 0.2917914288E-01
|
|
92 0.6010566018E+00
|
|
93 -0.9550174291E-16
|
|
94 -0.7175392965E-02
|
|
95 0.1266682667E-02
|
|
96 0.2917914288E-01
|
|
97 0.6010566018E+00
|
|
98 -0.3765458990E-15
|
|
99 0.7175392965E-02
|
|
100 0.1266682667E-02
|
|
101 0.5752355950E-01
|
|
102 0.1256428668E+01
|
|
103 0.1558994565E-15
|
|
104 -0.7481966370E-02
|
|
105 0.1287172901E-01
|
|
106 0.5752355950E-01
|
|
107 0.1256428668E+01
|
|
108 0.1326920969E-15
|
|
109 0.7481966370E-02
|
|
110 0.1287172901E-01
|
|
Sym= 1
|
|
Ene= 0.165445010022468
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.1891897566E-01
|
|
2 -0.7350462494E-01
|
|
3 -0.7792957958E+00
|
|
4 -0.9121809388E-11
|
|
5 -0.7530079869E-01
|
|
6 0.1352498327E+00
|
|
7 0.6024619830E-11
|
|
8 -0.1357942893E+00
|
|
9 0.5613585194E+00
|
|
10 0.5202906218E-02
|
|
11 0.3687201772E-03
|
|
12 -0.5571625451E-02
|
|
13 -0.1474091366E-10
|
|
14 0.1353200530E-10
|
|
15 0.9719423339E-02
|
|
16 -0.1891897566E-01
|
|
17 0.7350462494E-01
|
|
18 0.7792957958E+00
|
|
19 0.9120626489E-11
|
|
20 -0.7530079869E-01
|
|
21 -0.1352498327E+00
|
|
22 -0.6022517988E-11
|
|
23 -0.1357942893E+00
|
|
24 -0.5613585194E+00
|
|
25 -0.5202906218E-02
|
|
26 -0.3687201772E-03
|
|
27 0.5571625451E-02
|
|
28 -0.1474103153E-10
|
|
29 -0.1353193940E-10
|
|
30 0.9719423339E-02
|
|
31 0.1900954837E-01
|
|
32 -0.6308966570E-01
|
|
33 -0.9133362290E+00
|
|
34 -0.1343846523E-10
|
|
35 -0.2154379576E+00
|
|
36 -0.4842975662E-01
|
|
37 -0.8078131181E-11
|
|
38 -0.5354053099E+00
|
|
39 -0.1576983353E+00
|
|
40 0.7865204167E-02
|
|
41 -0.6540534375E-02
|
|
42 -0.1324650601E-02
|
|
43 -0.3068564770E-10
|
|
44 -0.8973389250E-11
|
|
45 -0.6854540141E-02
|
|
46 -0.1900954837E-01
|
|
47 0.6308966570E-01
|
|
48 0.9133362290E+00
|
|
49 0.1343988794E-10
|
|
50 -0.2154379576E+00
|
|
51 0.4842975662E-01
|
|
52 0.8075531645E-11
|
|
53 -0.5354053099E+00
|
|
54 0.1576983353E+00
|
|
55 -0.7865204167E-02
|
|
56 0.6540534375E-02
|
|
57 0.1324650601E-02
|
|
58 -0.3068577108E-10
|
|
59 0.8973506343E-11
|
|
60 -0.6854540141E-02
|
|
61 0.1392390712E-02
|
|
62 0.5515075891E-01
|
|
63 0.3192566998E-02
|
|
64 -0.6909644529E-11
|
|
65 -0.6182472965E-01
|
|
66 -0.1907058288E-01
|
|
67 0.1865599999E-10
|
|
68 0.1218967771E+00
|
|
69 -0.1162938842E-01
|
|
70 0.3773424002E-02
|
|
71 -0.1061754908E-01
|
|
72 0.6844125075E-02
|
|
73 -0.6536095525E-11
|
|
74 -0.3366825110E-11
|
|
75 0.2690665547E-02
|
|
76 -0.1392390712E-02
|
|
77 -0.5515075891E-01
|
|
78 -0.3192566998E-02
|
|
79 0.6910015831E-11
|
|
80 -0.6182472965E-01
|
|
81 0.1907058288E-01
|
|
82 -0.1865579100E-10
|
|
83 0.1218967771E+00
|
|
84 0.1162938842E-01
|
|
85 -0.3773424002E-02
|
|
86 0.1061754908E-01
|
|
87 -0.6844125075E-02
|
|
88 -0.6536146941E-11
|
|
89 0.3366860873E-11
|
|
90 0.2690665547E-02
|
|
91 0.1773548879E-01
|
|
92 0.1253822059E+01
|
|
93 0.4662865867E-10
|
|
94 -0.1820621602E-01
|
|
95 -0.3174463095E-02
|
|
96 -0.1773548879E-01
|
|
97 -0.1253822059E+01
|
|
98 -0.4662882457E-10
|
|
99 -0.1820621602E-01
|
|
100 0.3174463095E-02
|
|
101 0.3719126976E-02
|
|
102 0.1118549675E+01
|
|
103 0.2399198276E-10
|
|
104 -0.8659941326E-02
|
|
105 0.1346603281E-01
|
|
106 -0.3719126976E-02
|
|
107 -0.1118549675E+01
|
|
108 -0.2399205712E-10
|
|
109 -0.8659941326E-02
|
|
110 -0.1346603281E-01
|
|
Sym= 1
|
|
Ene= 0.192024864898890
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.1126293113E-01
|
|
2 0.7370869642E-01
|
|
3 0.6506228110E+00
|
|
4 -0.3843562450E-15
|
|
5 0.8555145176E-01
|
|
6 -0.6174291845E-01
|
|
7 0.1999047104E-14
|
|
8 0.4706316851E+00
|
|
9 -0.3311412566E+00
|
|
10 -0.1980832353E-02
|
|
11 0.1068665604E-02
|
|
12 0.9122113134E-03
|
|
13 0.7425413670E-15
|
|
14 -0.1146135759E-15
|
|
15 -0.1547669728E-01
|
|
16 -0.1126293113E-01
|
|
17 0.7370869642E-01
|
|
18 0.6506228110E+00
|
|
19 -0.4773953302E-15
|
|
20 -0.8555145176E-01
|
|
21 -0.6174291845E-01
|
|
22 -0.8611024079E-15
|
|
23 -0.4706316851E+00
|
|
24 -0.3311412566E+00
|
|
25 -0.1980832353E-02
|
|
26 0.1068665604E-02
|
|
27 0.9122113134E-03
|
|
28 0.2238091717E-15
|
|
29 -0.2817425496E-15
|
|
30 0.1547669728E-01
|
|
31 0.2658590554E-01
|
|
32 -0.1501176173E+00
|
|
33 -0.9350019569E+00
|
|
34 -0.1779482177E-15
|
|
35 -0.1783040510E+00
|
|
36 0.9907320079E-02
|
|
37 -0.3380451483E-16
|
|
38 -0.7751034998E+00
|
|
39 0.7522598245E-01
|
|
40 0.5263818720E-02
|
|
41 -0.1531284789E-01
|
|
42 0.1004890990E-01
|
|
43 0.1238672181E-14
|
|
44 0.7239148791E-15
|
|
45 -0.4888811744E-02
|
|
46 0.2658590554E-01
|
|
47 -0.1501176173E+00
|
|
48 -0.9350019569E+00
|
|
49 -0.1660611517E-14
|
|
50 0.1783040510E+00
|
|
51 0.9907320079E-02
|
|
52 0.1278170958E-14
|
|
53 0.7751034998E+00
|
|
54 0.7522598245E-01
|
|
55 0.5263818720E-02
|
|
56 -0.1531284789E-01
|
|
57 0.1004890990E-01
|
|
58 0.1980112732E-14
|
|
59 -0.9020349913E-15
|
|
60 0.4888811744E-02
|
|
61 0.8804285398E-02
|
|
62 0.3507499233E-01
|
|
63 -0.1582455537E+00
|
|
64 0.3499872385E-15
|
|
65 0.3528724241E-01
|
|
66 -0.5520734118E-01
|
|
67 -0.7059417137E-15
|
|
68 0.6558949129E-01
|
|
69 0.6657769531E-01
|
|
70 0.2600190519E-02
|
|
71 -0.1604168751E-02
|
|
72 -0.9960027304E-03
|
|
73 0.3704218885E-15
|
|
74 0.5285969805E-16
|
|
75 0.8553495283E-02
|
|
76 0.8804285398E-02
|
|
77 0.3507499233E-01
|
|
78 -0.1582455537E+00
|
|
79 -0.1034908277E-14
|
|
80 -0.3528724241E-01
|
|
81 -0.5520734118E-01
|
|
82 0.1007621021E-14
|
|
83 -0.6558949129E-01
|
|
84 0.6657769531E-01
|
|
85 0.2600190519E-02
|
|
86 -0.1604168751E-02
|
|
87 -0.9960027304E-03
|
|
88 0.1755445414E-15
|
|
89 -0.4192804180E-15
|
|
90 -0.8553495283E-02
|
|
91 0.1632868710E-01
|
|
92 0.1544095143E+01
|
|
93 -0.2243288800E-14
|
|
94 -0.1900005363E-01
|
|
95 -0.2846348742E-02
|
|
96 0.1632868710E-01
|
|
97 0.1544095143E+01
|
|
98 0.2398855562E-14
|
|
99 0.1900005363E-01
|
|
100 -0.2846348742E-02
|
|
101 0.1364984836E-01
|
|
102 -0.9526256654E+00
|
|
103 -0.8313402381E-15
|
|
104 0.1207377780E-01
|
|
105 -0.9129888211E-02
|
|
106 0.1364984836E-01
|
|
107 -0.9526256654E+00
|
|
108 0.2997347372E-15
|
|
109 -0.1207377780E-01
|
|
110 -0.9129888211E-02
|
|
Sym= 1
|
|
Ene= 0.205062595997004
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.1021698430E-01
|
|
2 -0.2568847615E+00
|
|
3 0.5299322480E+00
|
|
4 -0.1336514662E-11
|
|
5 -0.4332341432E-01
|
|
6 0.1087677824E+00
|
|
7 0.8829593625E-12
|
|
8 -0.8206106766E+00
|
|
9 0.1398551031E+01
|
|
10 -0.1864221273E-01
|
|
11 0.1866011432E-01
|
|
12 -0.1790109703E-04
|
|
13 -0.2159166247E-11
|
|
14 0.1982378603E-11
|
|
15 0.1258146445E-01
|
|
16 0.1021698430E-01
|
|
17 0.2568847615E+00
|
|
18 -0.5299322480E+00
|
|
19 0.1335610362E-11
|
|
20 -0.4332341432E-01
|
|
21 -0.1087677824E+00
|
|
22 -0.8814014114E-12
|
|
23 -0.8206106766E+00
|
|
24 -0.1398551031E+01
|
|
25 0.1864221273E-01
|
|
26 -0.1866011432E-01
|
|
27 0.1790109703E-04
|
|
28 -0.2159380209E-11
|
|
29 -0.1982325036E-11
|
|
30 0.1258146445E-01
|
|
31 0.1443645484E-02
|
|
32 0.1575399078E+00
|
|
33 -0.3114924683E+00
|
|
34 -0.1968290904E-11
|
|
35 0.1400591018E+00
|
|
36 -0.3428499882E-01
|
|
37 -0.1184080342E-11
|
|
38 0.1185241974E+01
|
|
39 0.9592423476E-01
|
|
40 0.1776918014E-01
|
|
41 0.2339257345E-02
|
|
42 -0.2010840776E-01
|
|
43 -0.4495185538E-11
|
|
44 -0.1314669445E-11
|
|
45 -0.2994649151E-02
|
|
46 -0.1443645484E-02
|
|
47 -0.1575399078E+00
|
|
48 0.3114924683E+00
|
|
49 0.1969317099E-11
|
|
50 0.1400591018E+00
|
|
51 0.3428499882E-01
|
|
52 0.1182123252E-11
|
|
53 0.1185241974E+01
|
|
54 -0.9592423476E-01
|
|
55 -0.1776918014E-01
|
|
56 -0.2339257345E-02
|
|
57 0.2010840776E-01
|
|
58 -0.4495233218E-11
|
|
59 0.1314772535E-11
|
|
60 -0.2994649151E-02
|
|
61 -0.2785909814E-01
|
|
62 -0.8623612680E-01
|
|
63 0.6063185878E+00
|
|
64 -0.1012156105E-11
|
|
65 0.1915648479E-01
|
|
66 0.5279842849E-01
|
|
67 0.2733023792E-11
|
|
68 -0.1158167515E+00
|
|
69 -0.1834858161E+00
|
|
70 -0.7708919554E-02
|
|
71 0.7616872379E-02
|
|
72 0.9204717444E-04
|
|
73 -0.9570892831E-12
|
|
74 -0.4933119884E-12
|
|
75 -0.3936423088E-02
|
|
76 0.2785909814E-01
|
|
77 0.8623612680E-01
|
|
78 -0.6063185878E+00
|
|
79 0.1012174048E-11
|
|
80 0.1915648479E-01
|
|
81 -0.5279842849E-01
|
|
82 -0.2732768973E-11
|
|
83 -0.1158167515E+00
|
|
84 0.1834858161E+00
|
|
85 0.7708919554E-02
|
|
86 -0.7616872379E-02
|
|
87 -0.9204717444E-04
|
|
88 -0.9570501923E-12
|
|
89 0.4933264382E-12
|
|
90 -0.3936423088E-02
|
|
91 -0.5974568097E-01
|
|
92 -0.1368329378E+01
|
|
93 0.6830796922E-11
|
|
94 0.5629059375E-02
|
|
95 -0.5205183430E-02
|
|
96 0.5974568097E-01
|
|
97 0.1368329378E+01
|
|
98 -0.6830898301E-11
|
|
99 0.5629059375E-02
|
|
100 0.5205183430E-02
|
|
101 0.4831518842E-01
|
|
102 0.1752186850E+01
|
|
103 0.3514803853E-11
|
|
104 -0.2173093974E-02
|
|
105 0.6725055582E-02
|
|
106 -0.4831518842E-01
|
|
107 -0.1752186850E+01
|
|
108 -0.3514618209E-11
|
|
109 -0.2173093974E-02
|
|
110 -0.6725055582E-02
|
|
Sym= 1
|
|
Ene= 0.252143717168302
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.1619130981E-11
|
|
2 0.7213105055E-11
|
|
3 -0.6872630460E-10
|
|
4 -0.3541895694E+00
|
|
5 -0.2353403778E-11
|
|
6 -0.5024064771E-11
|
|
7 -0.5581034646E+00
|
|
8 0.1387543327E-09
|
|
9 0.9841696623E-10
|
|
10 -0.2182923137E-11
|
|
11 -0.1976781610E-11
|
|
12 0.4159704592E-11
|
|
13 -0.8570669228E-02
|
|
14 0.1594262920E-01
|
|
15 0.1343237576E-10
|
|
16 -0.1619358130E-11
|
|
17 -0.7213735694E-11
|
|
18 0.6872865742E-10
|
|
19 0.3541895694E+00
|
|
20 -0.2353424368E-11
|
|
21 0.5024842025E-11
|
|
22 0.5581034646E+00
|
|
23 0.1387542399E-09
|
|
24 -0.9841681618E-10
|
|
25 0.2183056390E-11
|
|
26 0.1976973347E-11
|
|
27 -0.4160029583E-11
|
|
28 -0.8570669228E-02
|
|
29 -0.1594262920E-01
|
|
30 0.1343231699E-10
|
|
31 0.1199156839E-11
|
|
32 0.5067771982E-11
|
|
33 -0.8029887223E-10
|
|
34 0.3606791094E+00
|
|
35 0.3111902352E-11
|
|
36 0.2403761237E-10
|
|
37 0.5021067143E+00
|
|
38 -0.4666120960E-10
|
|
39 0.6942242032E-10
|
|
40 -0.3175863844E-11
|
|
41 -0.1281339769E-10
|
|
42 0.1598926171E-10
|
|
43 0.2071178652E-01
|
|
44 -0.7085653649E-02
|
|
45 -0.1210067417E-10
|
|
46 -0.1199240487E-11
|
|
47 -0.5068538335E-11
|
|
48 0.8029798887E-10
|
|
49 -0.3606791094E+00
|
|
50 0.3113459306E-11
|
|
51 -0.2403799294E-10
|
|
52 -0.5021067143E+00
|
|
53 -0.4666252554E-10
|
|
54 -0.6941994422E-10
|
|
55 0.3176401548E-11
|
|
56 0.1281279287E-10
|
|
57 -0.1598919460E-10
|
|
58 0.2071178652E-01
|
|
59 0.7085653649E-02
|
|
60 -0.1210066773E-10
|
|
61 0.3924832401E-11
|
|
62 0.1203961507E-10
|
|
63 -0.8467033861E-10
|
|
64 -0.4092939994E+00
|
|
65 -0.1284935756E-10
|
|
66 0.1687452372E-10
|
|
67 -0.3098614633E+00
|
|
68 0.9859552806E-11
|
|
69 0.5025599695E-11
|
|
70 0.1977864101E-11
|
|
71 0.5524052058E-13
|
|
72 -0.2033104621E-11
|
|
73 -0.2030423930E-02
|
|
74 0.5704851920E-03
|
|
75 -0.3926927471E-11
|
|
76 -0.3924186288E-11
|
|
77 -0.1203648928E-10
|
|
78 0.8466586425E-10
|
|
79 0.4092939994E+00
|
|
80 -0.1284984604E-10
|
|
81 -0.1687482374E-10
|
|
82 0.3098614633E+00
|
|
83 0.9861361165E-11
|
|
84 -0.5025363366E-11
|
|
85 -0.1977907506E-11
|
|
86 -0.5585930894E-13
|
|
87 0.2033766815E-11
|
|
88 -0.2030423930E-02
|
|
89 -0.5704851920E-03
|
|
90 -0.3926866178E-11
|
|
91 0.4390717873E-10
|
|
92 -0.1603357221E-10
|
|
93 0.2219493359E-01
|
|
94 0.9037717361E-11
|
|
95 -0.8021745770E-11
|
|
96 -0.4390562224E-10
|
|
97 0.1603425668E-10
|
|
98 -0.2219493359E-01
|
|
99 0.9038921711E-11
|
|
100 0.8020934376E-11
|
|
101 0.2189725320E-10
|
|
102 -0.9287565927E-11
|
|
103 -0.2202771865E-01
|
|
104 -0.1651683201E-10
|
|
105 -0.1723240258E-10
|
|
106 -0.2189504132E-10
|
|
107 0.9285336126E-11
|
|
108 0.2202771865E-01
|
|
109 -0.1651575129E-10
|
|
110 0.1723280698E-10
|
|
Sym= 1
|
|
Ene= 0.309170459069871
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.5226805688E-01
|
|
2 -0.2211400098E-01
|
|
3 -0.2449247380E+01
|
|
4 -0.1382876273E-10
|
|
5 0.1531425430E+00
|
|
6 -0.1098426547E+00
|
|
7 0.9132548150E-11
|
|
8 0.1008379424E+01
|
|
9 -0.9098536206E+00
|
|
10 0.2356816094E-01
|
|
11 0.1784794527E-02
|
|
12 -0.2535295532E-01
|
|
13 -0.2234993666E-10
|
|
14 0.2051693857E-10
|
|
15 -0.1933112719E-02
|
|
16 -0.5226805688E-01
|
|
17 0.2211400098E-01
|
|
18 0.2449247380E+01
|
|
19 0.1383081675E-10
|
|
20 0.1531425430E+00
|
|
21 0.1098426547E+00
|
|
22 -0.9135384780E-11
|
|
23 0.1008379424E+01
|
|
24 0.9098536206E+00
|
|
25 -0.2356816094E-01
|
|
26 -0.1784794527E-02
|
|
27 0.2535295532E-01
|
|
28 -0.2234980330E-10
|
|
29 -0.2051773630E-10
|
|
30 -0.1933112719E-02
|
|
31 -0.4973004872E-02
|
|
32 -0.1019504308E+00
|
|
33 0.1031853748E+00
|
|
34 -0.2037820513E-10
|
|
35 0.8893576176E-01
|
|
36 -0.7770273515E-01
|
|
37 -0.1224405296E-10
|
|
38 -0.1151940628E+00
|
|
39 -0.1397851959E+01
|
|
40 -0.4638170468E-02
|
|
41 0.1050474048E-01
|
|
42 -0.5866556372E-02
|
|
43 -0.4652466482E-10
|
|
44 -0.1360545167E-10
|
|
45 -0.9585015165E-02
|
|
46 0.4973004872E-02
|
|
47 0.1019504308E+00
|
|
48 -0.1031853748E+00
|
|
49 0.2037528014E-10
|
|
50 0.8893576176E-01
|
|
51 0.7770273515E-01
|
|
52 0.1224810774E-10
|
|
53 -0.1151940628E+00
|
|
54 0.1397851959E+01
|
|
55 0.4638170468E-02
|
|
56 -0.1050474048E-01
|
|
57 0.5866556372E-02
|
|
58 -0.4652497021E-10
|
|
59 0.1360484506E-10
|
|
60 -0.9585015165E-02
|
|
61 -0.3002486504E-01
|
|
62 0.2187973979E+00
|
|
63 0.1091676482E+01
|
|
64 -0.1047629628E-10
|
|
65 -0.1173308051E+00
|
|
66 -0.1366782136E+00
|
|
67 0.2828609888E-10
|
|
68 0.1709862517E+00
|
|
69 -0.4047568791E+00
|
|
70 -0.1782582181E-03
|
|
71 -0.2108238022E-01
|
|
72 0.2126063844E-01
|
|
73 -0.9909383232E-11
|
|
74 -0.5104862390E-11
|
|
75 -0.7554156051E-02
|
|
76 0.3002486504E-01
|
|
77 -0.2187973979E+00
|
|
78 -0.1091676482E+01
|
|
79 0.1047628296E-10
|
|
80 -0.1173308051E+00
|
|
81 0.1366782136E+00
|
|
82 -0.2828609417E-10
|
|
83 0.1709862517E+00
|
|
84 0.4047568791E+00
|
|
85 0.1782582181E-03
|
|
86 0.2108238022E-01
|
|
87 -0.2126063844E-01
|
|
88 -0.9909824541E-11
|
|
89 0.5104793852E-11
|
|
90 -0.7554156051E-02
|
|
91 0.3522075554E-01
|
|
92 0.6684819499E-01
|
|
93 0.7069742197E-10
|
|
94 0.5260378665E-02
|
|
95 -0.1228461996E-01
|
|
96 -0.3522075554E-01
|
|
97 -0.6684819499E-01
|
|
98 -0.7069797480E-10
|
|
99 0.5260378665E-02
|
|
100 0.1228461996E-01
|
|
101 -0.5923921283E-01
|
|
102 -0.7310515572E+00
|
|
103 0.3637642889E-10
|
|
104 0.9717444092E-02
|
|
105 0.1807968727E-01
|
|
106 0.5923921283E-01
|
|
107 0.7310515572E+00
|
|
108 -0.3637662133E-10
|
|
109 0.9717444092E-02
|
|
110 -0.1807968727E-01
|
|
Sym= 1
|
|
Ene= 0.331930685580003
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.1848636633E-02
|
|
2 0.1815526340E+00
|
|
3 0.4815862245E+00
|
|
4 -0.8404470613E-15
|
|
5 -0.1210501835E+00
|
|
6 0.9874527900E-01
|
|
7 0.7183261035E-15
|
|
8 0.1600444709E+00
|
|
9 0.9409714877E+00
|
|
10 -0.1514305135E-01
|
|
11 0.3420446089E-01
|
|
12 -0.1906143121E-01
|
|
13 -0.1181313808E-14
|
|
14 0.1126556969E-14
|
|
15 0.6948762812E-02
|
|
16 -0.1848636633E-02
|
|
17 0.1815526340E+00
|
|
18 0.4815862245E+00
|
|
19 0.1466105774E-15
|
|
20 0.1210501835E+00
|
|
21 0.9874527900E-01
|
|
22 0.6507022913E-15
|
|
23 -0.1600444709E+00
|
|
24 0.9409714877E+00
|
|
25 -0.1514305135E-01
|
|
26 0.3420446089E-01
|
|
27 -0.1906143121E-01
|
|
28 -0.1204045827E-14
|
|
29 -0.9271786231E-15
|
|
30 -0.6948762812E-02
|
|
31 0.6163358158E-01
|
|
32 -0.1256979499E-01
|
|
33 -0.2077125054E+01
|
|
34 -0.1207091601E-14
|
|
35 0.1486462448E+00
|
|
36 0.7244711832E-01
|
|
37 -0.2699303155E-15
|
|
38 0.1123224627E+01
|
|
39 -0.5787286968E+00
|
|
40 0.9840311162E-02
|
|
41 -0.3639012536E-02
|
|
42 -0.6201522884E-02
|
|
43 -0.5728129172E-14
|
|
44 -0.3693004365E-15
|
|
45 0.8899599247E-02
|
|
46 0.6163358158E-01
|
|
47 -0.1256979499E-01
|
|
48 -0.2077125054E+01
|
|
49 0.6546721783E-15
|
|
50 -0.1486462448E+00
|
|
51 0.7244711832E-01
|
|
52 0.2744976009E-15
|
|
53 -0.1123224627E+01
|
|
54 -0.5787286968E+00
|
|
55 0.9840311162E-02
|
|
56 -0.3639012536E-02
|
|
57 -0.6201522884E-02
|
|
58 0.1089229466E-14
|
|
59 0.8942978152E-15
|
|
60 -0.8899599247E-02
|
|
61 -0.3869570723E-01
|
|
62 0.1266167581E+00
|
|
63 0.1382514726E+01
|
|
64 -0.1760128851E-14
|
|
65 0.1180373048E+00
|
|
66 -0.1473621211E+00
|
|
67 0.1049625721E-14
|
|
68 0.2530909387E+00
|
|
69 -0.5911381970E+00
|
|
70 -0.2106146002E-01
|
|
71 0.8904043064E-02
|
|
72 0.1215741972E-01
|
|
73 -0.2368728579E-15
|
|
74 -0.2812101638E-15
|
|
75 -0.1594059663E-01
|
|
76 -0.3869570723E-01
|
|
77 0.1266167581E+00
|
|
78 0.1382514726E+01
|
|
79 -0.5826561527E-15
|
|
80 -0.1180373048E+00
|
|
81 -0.1473621211E+00
|
|
82 -0.7840207764E-15
|
|
83 -0.2530909387E+00
|
|
84 -0.5911381970E+00
|
|
85 -0.2106146002E-01
|
|
86 0.8904043064E-02
|
|
87 0.1215741972E-01
|
|
88 -0.1809866097E-15
|
|
89 0.8550830169E-17
|
|
90 0.1594059663E-01
|
|
91 -0.2210009999E-01
|
|
92 -0.3769348795E+00
|
|
93 0.2945150558E-14
|
|
94 -0.5371686047E-02
|
|
95 -0.3358053227E-02
|
|
96 -0.2210009999E-01
|
|
97 -0.3769348795E+00
|
|
98 -0.3971120070E-14
|
|
99 0.5371686047E-02
|
|
100 -0.3358053227E-02
|
|
101 -0.9065338047E-01
|
|
102 0.5646171237E+00
|
|
103 0.1742182533E-14
|
|
104 0.1734348448E-01
|
|
105 0.2101283151E-01
|
|
106 -0.9065338047E-01
|
|
107 0.5646171237E+00
|
|
108 -0.1813259895E-14
|
|
109 -0.1734348448E-01
|
|
110 0.2101283151E-01
|
|
Sym= 1
|
|
Ene= 0.370099042985284
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.3459111526E-01
|
|
2 0.1054030524E-01
|
|
3 0.2095114666E+01
|
|
4 0.1826068045E-14
|
|
5 0.4916666482E-02
|
|
6 0.1369212518E+00
|
|
7 -0.2293427806E-14
|
|
8 0.8558608700E+00
|
|
9 0.1103431370E+01
|
|
10 -0.2540189225E-01
|
|
11 0.1627233469E-02
|
|
12 0.2377452878E-01
|
|
13 0.1272273789E-14
|
|
14 -0.1872406939E-14
|
|
15 -0.5356658148E-01
|
|
16 -0.3459111526E-01
|
|
17 0.1054030524E-01
|
|
18 0.2095114666E+01
|
|
19 -0.9934967969E-15
|
|
20 -0.4916666482E-02
|
|
21 0.1369212518E+00
|
|
22 0.4511915003E-15
|
|
23 -0.8558608700E+00
|
|
24 0.1103431370E+01
|
|
25 -0.2540189225E-01
|
|
26 0.1627233469E-02
|
|
27 0.2377452878E-01
|
|
28 0.1335875489E-14
|
|
29 0.4669802838E-15
|
|
30 0.5356658148E-01
|
|
31 0.3089921332E-02
|
|
32 -0.1219581590E+00
|
|
33 -0.9195587322E+00
|
|
34 0.1240257011E-14
|
|
35 0.1396590665E+00
|
|
36 0.2552830535E+00
|
|
37 0.8337523032E-15
|
|
38 0.4569971187E+00
|
|
39 0.1881667821E+01
|
|
40 -0.3001251928E-02
|
|
41 0.3053367500E-01
|
|
42 -0.2753256983E-01
|
|
43 0.1192520681E-14
|
|
44 0.1371777652E-15
|
|
45 0.6723185112E-03
|
|
46 0.3089921332E-02
|
|
47 -0.1219581590E+00
|
|
48 -0.9195587322E+00
|
|
49 -0.1349810779E-14
|
|
50 -0.1396590665E+00
|
|
51 0.2552830535E+00
|
|
52 -0.1120590672E-14
|
|
53 -0.4569971187E+00
|
|
54 0.1881667821E+01
|
|
55 -0.3001251928E-02
|
|
56 0.3053367500E-01
|
|
57 -0.2753256983E-01
|
|
58 0.3650116540E-14
|
|
59 -0.1245051896E-14
|
|
60 -0.6723185112E-03
|
|
61 0.2262973805E-01
|
|
62 -0.5693145166E-01
|
|
63 -0.9134972827E+00
|
|
64 0.8792269138E-15
|
|
65 -0.1427400007E+00
|
|
66 0.2562726732E-01
|
|
67 -0.1536493190E-14
|
|
68 -0.3103480880E+00
|
|
69 0.1272285834E+00
|
|
70 0.1323237071E-02
|
|
71 0.1246339484E-01
|
|
72 -0.1378664097E-01
|
|
73 0.7601518766E-15
|
|
74 0.8913068332E-15
|
|
75 0.1013425246E-01
|
|
76 0.2262973805E-01
|
|
77 -0.5693145166E-01
|
|
78 -0.9134972827E+00
|
|
79 0.4644550383E-15
|
|
80 0.1427400007E+00
|
|
81 0.2562726732E-01
|
|
82 0.1230903259E-14
|
|
83 0.3103480880E+00
|
|
84 0.1272285834E+00
|
|
85 0.1323237071E-02
|
|
86 0.1246339484E-01
|
|
87 -0.1378664097E-01
|
|
88 0.6311655846E-15
|
|
89 0.5002047674E-15
|
|
90 -0.1013425246E-01
|
|
91 0.1275891896E+00
|
|
92 -0.6828939160E+00
|
|
93 -0.3312264856E-14
|
|
94 0.1215335835E-01
|
|
95 0.7996156106E-02
|
|
96 0.1275891896E+00
|
|
97 -0.6828939160E+00
|
|
98 0.4864307937E-14
|
|
99 -0.1215335835E-01
|
|
100 0.7996156106E-02
|
|
101 0.3666152781E+00
|
|
102 -0.1212674566E-01
|
|
103 -0.2632125948E-14
|
|
104 0.2730104553E-01
|
|
105 -0.2137569515E-01
|
|
106 0.3666152781E+00
|
|
107 -0.1212674566E-01
|
|
108 0.1962549753E-14
|
|
109 -0.2730104553E-01
|
|
110 -0.2137569515E-01
|
|
Sym= 1
|
|
Ene= 0.404052342338059
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.1076246801E-01
|
|
2 -0.2753382989E-01
|
|
3 -0.1244606352E+01
|
|
4 -0.2399013363E-10
|
|
5 0.2458727667E+00
|
|
6 0.8174868334E-01
|
|
7 0.1584208445E-10
|
|
8 0.2483568720E+01
|
|
9 0.1146225019E+01
|
|
10 0.1919756294E-01
|
|
11 -0.2305417836E-02
|
|
12 -0.1689214605E-01
|
|
13 -0.3877147730E-10
|
|
14 0.3559125423E-10
|
|
15 0.1369198775E-01
|
|
16 -0.1076246801E-01
|
|
17 0.2753382989E-01
|
|
18 0.1244606352E+01
|
|
19 0.2399197523E-10
|
|
20 0.2458727667E+00
|
|
21 -0.8174868334E-01
|
|
22 -0.1584477585E-10
|
|
23 0.2483568720E+01
|
|
24 -0.1146225019E+01
|
|
25 -0.1919756294E-01
|
|
26 0.2305417836E-02
|
|
27 0.1689214605E-01
|
|
28 -0.3877140687E-10
|
|
29 -0.3559159066E-10
|
|
30 0.1369198775E-01
|
|
31 0.9873922581E-02
|
|
32 -0.5470436828E-01
|
|
33 -0.1432530962E+01
|
|
34 -0.3534809125E-10
|
|
35 0.1044278115E+00
|
|
36 0.1610061564E+00
|
|
37 -0.2124245597E-10
|
|
38 -0.1267210953E+00
|
|
39 0.1104962307E+01
|
|
40 0.1110914620E-01
|
|
41 -0.6379580873E-01
|
|
42 0.5268665950E-01
|
|
43 -0.8070930245E-10
|
|
44 -0.2360200819E-10
|
|
45 -0.1302877009E-01
|
|
46 -0.9873922581E-02
|
|
47 0.5470436828E-01
|
|
48 0.1432530962E+01
|
|
49 0.3534650510E-10
|
|
50 0.1044278115E+00
|
|
51 -0.1610061564E+00
|
|
52 0.2124498712E-10
|
|
53 -0.1267210953E+00
|
|
54 -0.1104962307E+01
|
|
55 -0.1110914620E-01
|
|
56 0.6379580873E-01
|
|
57 -0.5268665950E-01
|
|
58 -0.8070925605E-10
|
|
59 0.2360145989E-10
|
|
60 -0.1302877009E-01
|
|
61 0.1922279778E-01
|
|
62 -0.1855430044E+00
|
|
63 -0.9544397047E+00
|
|
64 -0.1817394777E-10
|
|
65 0.3364367290E+00
|
|
66 -0.1149458236E+00
|
|
67 0.4906894808E-10
|
|
68 0.2989099891E+00
|
|
69 0.5858117788E-01
|
|
70 -0.7323509846E-02
|
|
71 0.2765110893E-01
|
|
72 -0.2032759908E-01
|
|
73 -0.1719115568E-10
|
|
74 -0.8855109206E-11
|
|
75 -0.8535193809E-02
|
|
76 -0.1922279778E-01
|
|
77 0.1855430044E+00
|
|
78 0.9544397047E+00
|
|
79 0.1817367753E-10
|
|
80 0.3364367290E+00
|
|
81 0.1149458236E+00
|
|
82 -0.4906881527E-10
|
|
83 0.2989099891E+00
|
|
84 -0.5858117788E-01
|
|
85 0.7323509846E-02
|
|
86 -0.2765110893E-01
|
|
87 0.2032759908E-01
|
|
88 -0.1719125128E-10
|
|
89 0.8855317586E-11
|
|
90 -0.8535193809E-02
|
|
91 -0.3635890435E+00
|
|
92 0.2850455695E+00
|
|
93 0.1226425562E-09
|
|
94 -0.3418248215E-01
|
|
95 -0.6611061140E-02
|
|
96 0.3635890435E+00
|
|
97 -0.2850455695E+00
|
|
98 -0.1226426434E-09
|
|
99 -0.3418248215E-01
|
|
100 0.6611061140E-02
|
|
101 -0.1675766808E+00
|
|
102 -0.1981915308E-01
|
|
103 0.6310350216E-10
|
|
104 -0.5242786789E-02
|
|
105 0.1620392640E-01
|
|
106 0.1675766808E+00
|
|
107 0.1981915308E-01
|
|
108 -0.6310375138E-10
|
|
109 -0.5242786789E-02
|
|
110 -0.1620392640E-01
|
|
Sym= 1
|
|
Ene= 0.518687497624839
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.3024358538E-01
|
|
2 -0.3110560354E+00
|
|
3 -0.3593387602E+01
|
|
4 0.1382254100E-13
|
|
5 -0.4692367046E-01
|
|
6 -0.1836032504E+00
|
|
7 -0.9549260533E-14
|
|
8 0.2875591967E+01
|
|
9 -0.1346028873E+01
|
|
10 0.1864517312E-01
|
|
11 -0.3405321564E-01
|
|
12 0.1540804431E-01
|
|
13 0.2302127511E-13
|
|
14 -0.2112487500E-13
|
|
15 -0.6271330759E-02
|
|
16 -0.3024358538E-01
|
|
17 0.3110560354E+00
|
|
18 0.3593387602E+01
|
|
19 -0.1357481551E-13
|
|
20 -0.4692367046E-01
|
|
21 0.1836032504E+00
|
|
22 0.9634370923E-14
|
|
23 0.2875591967E+01
|
|
24 0.1346028873E+01
|
|
25 -0.1864517312E-01
|
|
26 0.3405321564E-01
|
|
27 -0.1540804431E-01
|
|
28 0.2289605718E-13
|
|
29 0.2128032325E-13
|
|
30 -0.6271330759E-02
|
|
31 -0.1269166052E+00
|
|
32 -0.2202849476E+00
|
|
33 0.2983551088E+01
|
|
34 0.2121616068E-13
|
|
35 -0.2249084627E-02
|
|
36 -0.9172307862E-01
|
|
37 0.1208956089E-13
|
|
38 -0.1977333559E+01
|
|
39 0.1236897113E+01
|
|
40 0.3168453528E-01
|
|
41 -0.2074178877E-01
|
|
42 -0.1094276472E-01
|
|
43 0.4689808503E-13
|
|
44 0.1377460487E-13
|
|
45 -0.7191067478E-01
|
|
46 0.1269166052E+00
|
|
47 0.2202849476E+00
|
|
48 -0.2983551088E+01
|
|
49 -0.2054266119E-13
|
|
50 -0.2249084627E-02
|
|
51 0.9172307862E-01
|
|
52 -0.1270058828E-13
|
|
53 -0.1977333559E+01
|
|
54 -0.1236897113E+01
|
|
55 -0.3168453528E-01
|
|
56 0.2074178877E-01
|
|
57 0.1094276472E-01
|
|
58 0.4686230018E-13
|
|
59 -0.1367560217E-13
|
|
60 -0.7191067478E-01
|
|
61 0.4398426155E-01
|
|
62 0.5718814053E-01
|
|
63 -0.1466284871E+01
|
|
64 0.1113176523E-13
|
|
65 -0.3192219574E+00
|
|
66 0.8716352626E-01
|
|
67 -0.2930375344E-13
|
|
68 -0.8063049099E+00
|
|
69 0.1045469600E+01
|
|
70 0.3698148967E-01
|
|
71 -0.1532038341E-01
|
|
72 -0.2166110626E-01
|
|
73 0.1005547663E-13
|
|
74 0.5287406009E-14
|
|
75 0.2223974150E-01
|
|
76 -0.4398426155E-01
|
|
77 -0.5718814053E-01
|
|
78 0.1466284871E+01
|
|
79 -0.1117918225E-13
|
|
80 -0.3192219574E+00
|
|
81 -0.8716352626E-01
|
|
82 0.2917969353E-13
|
|
83 -0.8063049099E+00
|
|
84 -0.1045469600E+01
|
|
85 -0.3698148967E-01
|
|
86 0.1532038341E-01
|
|
87 0.2166110626E-01
|
|
88 0.1032879561E-13
|
|
89 -0.5228819071E-14
|
|
90 0.2223974150E-01
|
|
91 -0.3266799422E+00
|
|
92 0.6673591860E+00
|
|
93 -0.7157429023E-13
|
|
94 -0.2046931922E-01
|
|
95 -0.3205765121E-01
|
|
96 0.3266799422E+00
|
|
97 -0.6673591860E+00
|
|
98 0.7144362467E-13
|
|
99 -0.2046931922E-01
|
|
100 0.3205765121E-01
|
|
101 0.1734267399E+00
|
|
102 -0.1201807830E+01
|
|
103 -0.3686915153E-13
|
|
104 -0.4673942063E-02
|
|
105 -0.2932739953E-01
|
|
106 -0.1734267399E+00
|
|
107 0.1201807830E+01
|
|
108 0.3672313555E-13
|
|
109 -0.4673942063E-02
|
|
110 0.2932739953E-01
|
|
Sym= 1
|
|
Ene= 0.520968488267773
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.1230799593E+00
|
|
2 0.4652767098E+00
|
|
3 -0.1212919570E+01
|
|
4 -0.8375750181E-15
|
|
5 0.7596010820E-02
|
|
6 0.2330903345E+00
|
|
7 0.1405182289E-14
|
|
8 -0.4751238467E+00
|
|
9 -0.5580729140E+00
|
|
10 -0.1204534089E+00
|
|
11 0.4338585136E-02
|
|
12 0.1161148817E+00
|
|
13 0.4657445217E-15
|
|
14 0.1048305763E-14
|
|
15 -0.1313102165E+00
|
|
16 0.1230799593E+00
|
|
17 0.4652767098E+00
|
|
18 -0.1212919570E+01
|
|
19 0.4752359798E-15
|
|
20 -0.7596010820E-02
|
|
21 0.2330903345E+00
|
|
22 -0.1413609095E-14
|
|
23 0.4751238467E+00
|
|
24 -0.5580729140E+00
|
|
25 -0.1204534089E+00
|
|
26 0.4338585136E-02
|
|
27 0.1161148817E+00
|
|
28 0.4887961266E-15
|
|
29 0.1051741856E-14
|
|
30 0.1313102165E+00
|
|
31 0.1133953172E+00
|
|
32 0.4696377426E+00
|
|
33 -0.3572014240E+00
|
|
34 -0.7125391431E-15
|
|
35 -0.2215699436E+00
|
|
36 -0.7639018993E-01
|
|
37 0.1105421348E-14
|
|
38 0.1785083679E+00
|
|
39 -0.9028786598E+00
|
|
40 -0.1039983268E+00
|
|
41 0.1402162484E+00
|
|
42 -0.3621775873E-01
|
|
43 0.2484678216E-14
|
|
44 0.1071852855E-14
|
|
45 0.8002701973E-01
|
|
46 0.1133953172E+00
|
|
47 0.4696377426E+00
|
|
48 -0.3572014240E+00
|
|
49 -0.1470397351E-14
|
|
50 0.2215699436E+00
|
|
51 -0.7639018993E-01
|
|
52 0.2107792838E-14
|
|
53 -0.1785083679E+00
|
|
54 -0.9028786598E+00
|
|
55 -0.1039983268E+00
|
|
56 0.1402162484E+00
|
|
57 -0.3621775873E-01
|
|
58 -0.1144224738E-14
|
|
59 0.4744329636E-15
|
|
60 -0.8002701973E-01
|
|
61 -0.1705709058E-01
|
|
62 0.4167736295E-01
|
|
63 0.7304817710E+00
|
|
64 0.3102023132E-15
|
|
65 0.1200729745E+00
|
|
66 0.1188426099E+00
|
|
67 -0.1291902779E-14
|
|
68 0.1333236699E+00
|
|
69 -0.3030825180E+00
|
|
70 -0.3201817530E-01
|
|
71 -0.5668724812E-02
|
|
72 0.3768690987E-01
|
|
73 0.1273543393E-15
|
|
74 -0.4806145238E-15
|
|
75 -0.2247770242E-01
|
|
76 -0.1705709058E-01
|
|
77 0.4167736295E-01
|
|
78 0.7304817710E+00
|
|
79 -0.1181088167E-14
|
|
80 -0.1200729745E+00
|
|
81 0.1188426099E+00
|
|
82 0.5085333576E-15
|
|
83 -0.1333236699E+00
|
|
84 -0.3030825180E+00
|
|
85 -0.3201817530E-01
|
|
86 -0.5668724812E-02
|
|
87 0.3768690987E-01
|
|
88 0.3844017629E-15
|
|
89 -0.7954238755E-15
|
|
90 0.2247770242E-01
|
|
91 0.5964820968E+00
|
|
92 -0.3845630295E+00
|
|
93 -0.1781650679E-14
|
|
94 0.7999864168E-01
|
|
95 0.1778169686E-01
|
|
96 0.5964820968E+00
|
|
97 -0.3845630295E+00
|
|
98 0.1302112942E-15
|
|
99 -0.7999864168E-01
|
|
100 0.1778169686E-01
|
|
101 0.7192193980E+00
|
|
102 -0.7510680725E+00
|
|
103 -0.4788504919E-15
|
|
104 0.4315542970E-01
|
|
105 -0.8298311496E-01
|
|
106 0.7192193980E+00
|
|
107 -0.7510680725E+00
|
|
108 0.1136869211E-14
|
|
109 -0.4315542970E-01
|
|
110 -0.8298311496E-01
|
|
Sym= 1
|
|
Ene= 0.553641177415246
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.1749313667E-01
|
|
2 -0.2549452920E+00
|
|
3 -0.3949099084E+00
|
|
4 0.1351160367E-14
|
|
5 -0.5197910924E+00
|
|
6 -0.4005616791E+00
|
|
7 -0.1652568889E-14
|
|
8 0.6447149170E+00
|
|
9 -0.2488689670E-01
|
|
10 -0.3452082083E-01
|
|
11 0.1536240706E-01
|
|
12 0.1915846078E-01
|
|
13 0.1588543767E-14
|
|
14 -0.1264896479E-14
|
|
15 -0.4046043472E-01
|
|
16 -0.1749313667E-01
|
|
17 -0.2549452920E+00
|
|
18 -0.3949099084E+00
|
|
19 -0.1634387905E-14
|
|
20 0.5197910924E+00
|
|
21 -0.4005616791E+00
|
|
22 0.1212848322E-14
|
|
23 -0.6447149170E+00
|
|
24 -0.2488689670E-01
|
|
25 -0.3452082083E-01
|
|
26 0.1536240706E-01
|
|
27 0.1915846078E-01
|
|
28 0.1331878166E-14
|
|
29 0.1412293006E-14
|
|
30 0.4046043472E-01
|
|
31 -0.6995981994E-01
|
|
32 -0.1011290199E+00
|
|
33 0.7542364470E+00
|
|
34 0.4137247633E-15
|
|
35 -0.9305717828E-02
|
|
36 0.3442078587E+00
|
|
37 0.2322830628E-14
|
|
38 -0.6417127331E+00
|
|
39 -0.9988819010E+00
|
|
40 0.6428410964E-01
|
|
41 0.3538300891E-01
|
|
42 -0.9966708002E-01
|
|
43 0.4738743268E-14
|
|
44 0.1220285214E-14
|
|
45 -0.1486088297E-01
|
|
46 -0.6995981994E-01
|
|
47 -0.1011290199E+00
|
|
48 0.7542364470E+00
|
|
49 0.4895297337E-16
|
|
50 0.9305717828E-02
|
|
51 0.3442078587E+00
|
|
52 -0.1612469404E-14
|
|
53 0.6417127331E+00
|
|
54 -0.9988819010E+00
|
|
55 0.6428410964E-01
|
|
56 0.3538300891E-01
|
|
57 -0.9966708002E-01
|
|
58 0.2144541085E-14
|
|
59 0.1159070247E-15
|
|
60 0.1486088297E-01
|
|
61 -0.3749485765E-01
|
|
62 -0.2520117522E+00
|
|
63 0.2223182183E+00
|
|
64 0.4637314782E-15
|
|
65 0.1024544648E+00
|
|
66 0.1472528757E+00
|
|
67 -0.2070012309E-14
|
|
68 -0.3873750951E-01
|
|
69 0.1460779692E+00
|
|
70 -0.9602288924E-03
|
|
71 -0.3218623865E-01
|
|
72 0.3314646967E-01
|
|
73 0.5799340172E-15
|
|
74 0.9337924162E-17
|
|
75 -0.3467882301E-01
|
|
76 -0.3749485765E-01
|
|
77 -0.2520117522E+00
|
|
78 0.2223182183E+00
|
|
79 -0.4266419457E-15
|
|
80 -0.1024544648E+00
|
|
81 0.1472528757E+00
|
|
82 0.1490586008E-14
|
|
83 0.3873750951E-01
|
|
84 0.1460779692E+00
|
|
85 -0.9602288923E-03
|
|
86 -0.3218623865E-01
|
|
87 0.3314646967E-01
|
|
88 0.7156128766E-15
|
|
89 -0.8394169591E-15
|
|
90 0.3467882301E-01
|
|
91 -0.5624335650E-01
|
|
92 0.2453291001E+00
|
|
93 -0.5219838452E-14
|
|
94 -0.8799531732E-02
|
|
95 -0.3400655763E-01
|
|
96 -0.5624335650E-01
|
|
97 0.2453291001E+00
|
|
98 0.4222003003E-14
|
|
99 0.8799531732E-02
|
|
100 -0.3400655763E-01
|
|
101 0.3523559578E+00
|
|
102 -0.5559175107E+00
|
|
103 -0.2090628613E-14
|
|
104 0.3885321450E-01
|
|
105 -0.2378871173E-01
|
|
106 0.3523559578E+00
|
|
107 -0.5559175107E+00
|
|
108 0.3136849799E-14
|
|
109 -0.3885321450E-01
|
|
110 -0.2378871173E-01
|
|
Sym= 1
|
|
Ene= 0.575747076746504
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.3178467462E-15
|
|
2 -0.3195004388E-14
|
|
3 0.2502828628E-14
|
|
4 -0.7816491556E+00
|
|
5 -0.7373046036E-15
|
|
6 -0.9347005397E-15
|
|
7 0.7821910347E+00
|
|
8 0.2643746153E-14
|
|
9 -0.1904082716E-14
|
|
10 -0.8001847182E-15
|
|
11 0.1328388372E-14
|
|
12 -0.5282028227E-15
|
|
13 0.5116958754E-01
|
|
14 -0.6869414915E-01
|
|
15 -0.4212619651E-15
|
|
16 -0.7557914252E-16
|
|
17 -0.7833271929E-15
|
|
18 0.5001443242E-14
|
|
19 -0.7816491556E+00
|
|
20 -0.1334776367E-14
|
|
21 -0.1793670375E-15
|
|
22 0.7821910347E+00
|
|
23 -0.1034148827E-14
|
|
24 0.8840917953E-15
|
|
25 -0.7827973342E-15
|
|
26 0.2100086288E-15
|
|
27 0.5727894309E-15
|
|
28 -0.5116958754E-01
|
|
29 -0.6869414915E-01
|
|
30 -0.2537038508E-16
|
|
31 -0.6788736885E-15
|
|
32 -0.1602039151E-14
|
|
33 0.6188330639E-14
|
|
34 -0.6463534159E+00
|
|
35 -0.8344235587E-15
|
|
36 0.1301410847E-15
|
|
37 0.6723024698E+00
|
|
38 -0.1353563682E-14
|
|
39 0.1936859219E-15
|
|
40 -0.4841479957E-16
|
|
41 0.7838309031E-15
|
|
42 -0.7354144302E-15
|
|
43 0.4070497296E-01
|
|
44 0.3971247568E-01
|
|
45 0.7627860728E-15
|
|
46 0.1998817415E-15
|
|
47 0.1369727256E-15
|
|
48 0.1003049284E-14
|
|
49 -0.6463534159E+00
|
|
50 0.1411110377E-14
|
|
51 0.2903687097E-15
|
|
52 0.6723024698E+00
|
|
53 -0.2768456025E-14
|
|
54 0.3883687475E-14
|
|
55 0.6978104704E-16
|
|
56 0.5035498949E-15
|
|
57 -0.5733294899E-15
|
|
58 -0.4070497296E-01
|
|
59 0.3971247568E-01
|
|
60 0.8831205557E-15
|
|
61 0.4498379444E-15
|
|
62 0.5223116369E-16
|
|
63 -0.3642264550E-14
|
|
64 -0.9484332787E-01
|
|
65 -0.6331729225E-15
|
|
66 0.1054159773E-14
|
|
67 -0.1914068822E-02
|
|
68 0.2388100064E-14
|
|
69 0.1744183670E-15
|
|
70 -0.3828747140E-15
|
|
71 0.4025707277E-15
|
|
72 -0.1969605570E-16
|
|
73 -0.1274621670E-01
|
|
74 0.1648820453E-01
|
|
75 0.6195143440E-16
|
|
76 -0.1813384238E-15
|
|
77 0.1391627711E-15
|
|
78 -0.1055785137E-14
|
|
79 -0.9484332787E-01
|
|
80 -0.1184484624E-15
|
|
81 0.1455873804E-14
|
|
82 -0.1914068822E-02
|
|
83 0.2384489966E-14
|
|
84 -0.9208997993E-15
|
|
85 -0.4190476466E-15
|
|
86 0.1049982612E-14
|
|
87 -0.6309350445E-15
|
|
88 0.1274621670E-01
|
|
89 0.1648820453E-01
|
|
90 -0.1996129366E-15
|
|
91 -0.8933788858E-15
|
|
92 -0.1733745390E-14
|
|
93 -0.1706934033E-01
|
|
94 0.9869599671E-15
|
|
95 -0.2388557388E-15
|
|
96 -0.1049329109E-14
|
|
97 -0.2380695151E-14
|
|
98 -0.1706934033E-01
|
|
99 -0.3505334433E-15
|
|
100 0.4412436065E-15
|
|
101 -0.2303070456E-14
|
|
102 0.4128763500E-17
|
|
103 -0.1025613794E-01
|
|
104 0.2083174916E-15
|
|
105 -0.1268812003E-14
|
|
106 -0.2285541889E-14
|
|
107 0.1293290888E-14
|
|
108 -0.1025613794E-01
|
|
109 -0.8216419895E-15
|
|
110 -0.1148028606E-14
|
|
Sym= 1
|
|
Ene= 0.614868800633152
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.4332351905E-01
|
|
2 -0.1214720506E-01
|
|
3 -0.2865192956E+01
|
|
4 0.1607840594E-10
|
|
5 -0.2152310398E+00
|
|
6 -0.6514527235E-01
|
|
7 -0.1061753038E-10
|
|
8 -0.1339534744E+01
|
|
9 -0.3340543006E+01
|
|
10 0.2871618270E-01
|
|
11 -0.2152847598E-01
|
|
12 -0.7187708573E-02
|
|
13 0.2598463482E-10
|
|
14 -0.2385272068E-10
|
|
15 -0.3110866108E-01
|
|
16 -0.4332351905E-01
|
|
17 0.1214720506E-01
|
|
18 0.2865192956E+01
|
|
19 -0.1607849940E-10
|
|
20 -0.2152310398E+00
|
|
21 0.6514527235E-01
|
|
22 0.1061819369E-10
|
|
23 -0.1339534744E+01
|
|
24 0.3340543006E+01
|
|
25 -0.2871618270E-01
|
|
26 0.2152847598E-01
|
|
27 0.7187708573E-02
|
|
28 0.2598452472E-10
|
|
29 0.2385253318E-10
|
|
30 -0.3110866108E-01
|
|
31 -0.2569914300E-01
|
|
32 0.2302822784E+00
|
|
33 0.2704299208E+01
|
|
34 0.2368855595E-10
|
|
35 0.2044020380E-01
|
|
36 0.3790874461E-01
|
|
37 0.1423781880E-10
|
|
38 -0.1818399349E+01
|
|
39 -0.3185319921E+01
|
|
40 0.2444696382E-01
|
|
41 -0.6106680840E-01
|
|
42 0.3661985164E-01
|
|
43 0.5409043996E-10
|
|
44 0.1581796150E-10
|
|
45 0.7488137299E-01
|
|
46 0.2569914300E-01
|
|
47 -0.2302822784E+00
|
|
48 -0.2704299208E+01
|
|
49 -0.2368888695E-10
|
|
50 0.2044020380E-01
|
|
51 -0.3790874461E-01
|
|
52 -0.1423797971E-10
|
|
53 -0.1818399349E+01
|
|
54 0.3185319921E+01
|
|
55 -0.2444696382E-01
|
|
56 0.6106680840E-01
|
|
57 -0.3661985164E-01
|
|
58 0.5409070783E-10
|
|
59 -0.1581790713E-10
|
|
60 0.7488137299E-01
|
|
61 0.3966166314E-02
|
|
62 -0.2374562720E+00
|
|
63 -0.6572371482E+00
|
|
64 0.1218014459E-10
|
|
65 0.4516077393E+00
|
|
66 0.2047615153E+00
|
|
67 -0.3288589726E-10
|
|
68 0.1505482696E+01
|
|
69 -0.9434970606E-01
|
|
70 -0.1878656447E-01
|
|
71 0.1041753539E-01
|
|
72 0.8369029079E-02
|
|
73 0.1152156314E-10
|
|
74 0.5934634555E-11
|
|
75 -0.2646355085E-01
|
|
76 -0.3966166314E-02
|
|
77 0.2374562720E+00
|
|
78 0.6572371482E+00
|
|
79 -0.1217958748E-10
|
|
80 0.4516077393E+00
|
|
81 -0.2047615153E+00
|
|
82 0.3288561349E-10
|
|
83 0.1505482696E+01
|
|
84 0.9434970606E-01
|
|
85 0.1878656447E-01
|
|
86 -0.1041753539E-01
|
|
87 -0.8369029079E-02
|
|
88 0.1152149997E-10
|
|
89 -0.5934689293E-11
|
|
90 -0.2646355085E-01
|
|
91 -0.2633913195E+00
|
|
92 0.1286495370E+01
|
|
93 -0.8219398916E-10
|
|
94 -0.5451197559E-01
|
|
95 0.3398764952E-02
|
|
96 0.2633913195E+00
|
|
97 -0.1286495370E+01
|
|
98 0.8219370920E-10
|
|
99 -0.5451197559E-01
|
|
100 -0.3398764952E-02
|
|
101 0.1050122531E+00
|
|
102 -0.9160040612E+00
|
|
103 -0.4229128443E-10
|
|
104 0.7149429093E-02
|
|
105 -0.1883811118E-01
|
|
106 -0.1050122531E+00
|
|
107 0.9160040612E+00
|
|
108 0.4229114930E-10
|
|
109 0.7149429093E-02
|
|
110 0.1883811118E-01
|
|
Sym= 1
|
|
Ene= 0.618739175333540
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.6860135015E-11
|
|
2 -0.3056530377E-10
|
|
3 0.2912157539E-09
|
|
4 -0.4998358621E+00
|
|
5 0.9968709876E-11
|
|
6 0.2128689899E-10
|
|
7 0.6165439670E+00
|
|
8 -0.5879309392E-09
|
|
9 -0.4170134202E-09
|
|
10 0.9250447508E-11
|
|
11 0.8377173135E-11
|
|
12 -0.1762761999E-10
|
|
13 -0.4775120850E-01
|
|
14 -0.8773028237E-01
|
|
15 -0.5691582868E-10
|
|
16 0.6861021234E-11
|
|
17 0.3056876068E-10
|
|
18 -0.2912216948E-09
|
|
19 0.4998358621E+00
|
|
20 0.9969338865E-11
|
|
21 -0.2128744045E-10
|
|
22 -0.6165439670E+00
|
|
23 -0.5879325485E-09
|
|
24 0.4170084530E-09
|
|
25 -0.9250065136E-11
|
|
26 -0.8378209081E-11
|
|
27 0.1762827356E-10
|
|
28 -0.4775120850E-01
|
|
29 0.8773028237E-01
|
|
30 -0.5691544028E-10
|
|
31 -0.5082091840E-11
|
|
32 -0.2147347427E-10
|
|
33 0.3402333165E-09
|
|
34 -0.8892901069E+00
|
|
35 -0.1318781918E-10
|
|
36 -0.1018569036E-09
|
|
37 0.1101676164E+01
|
|
38 0.1977124647E-09
|
|
39 -0.2941538462E-09
|
|
40 0.1345820759E-10
|
|
41 0.5429093379E-10
|
|
42 -0.6774914211E-10
|
|
43 0.8123815016E-01
|
|
44 0.3468513814E-01
|
|
45 0.5127454811E-10
|
|
46 0.5081998355E-11
|
|
47 0.2147318041E-10
|
|
48 -0.3402309442E-09
|
|
49 0.8892901069E+00
|
|
50 -0.1318762130E-10
|
|
51 0.1018561493E-09
|
|
52 -0.1101676164E+01
|
|
53 0.1977189449E-09
|
|
54 0.2941518001E-09
|
|
55 -0.1345900585E-10
|
|
56 -0.5429087818E-10
|
|
57 0.6774988476E-10
|
|
58 0.8123815016E-01
|
|
59 -0.3468513814E-01
|
|
60 0.5127517514E-10
|
|
61 -0.1662970649E-10
|
|
62 -0.5101005163E-10
|
|
63 0.3587673203E-09
|
|
64 0.1389061427E-02
|
|
65 0.5444828773E-10
|
|
66 -0.7149944894E-10
|
|
67 -0.1023618260E+00
|
|
68 -0.4178307680E-10
|
|
69 -0.2129974751E-10
|
|
70 -0.8380635229E-11
|
|
71 -0.2359668358E-12
|
|
72 0.8616602065E-11
|
|
73 -0.4574545626E-02
|
|
74 0.3600776513E-01
|
|
75 0.1663980277E-10
|
|
76 0.1662953533E-10
|
|
77 0.5100940721E-10
|
|
78 -0.3587676280E-09
|
|
79 -0.1389061427E-02
|
|
80 0.5444846935E-10
|
|
81 0.7150059200E-10
|
|
82 0.1023618260E+00
|
|
83 -0.4178448543E-10
|
|
84 0.2129945413E-10
|
|
85 0.8381322777E-11
|
|
86 0.2364220034E-12
|
|
87 -0.8617744780E-11
|
|
88 -0.4574545626E-02
|
|
89 -0.3600776513E-01
|
|
90 0.1664017468E-10
|
|
91 -0.1860379350E-09
|
|
92 0.6794239663E-10
|
|
93 -0.3546844488E-02
|
|
94 -0.3829877668E-10
|
|
95 0.3398809395E-10
|
|
96 0.1860400723E-09
|
|
97 -0.6793955067E-10
|
|
98 0.3546844488E-02
|
|
99 -0.3829814690E-10
|
|
100 -0.3398735968E-10
|
|
101 -0.9278067848E-10
|
|
102 0.3934911355E-10
|
|
103 0.3993064848E-02
|
|
104 0.6998364787E-10
|
|
105 0.7301888487E-10
|
|
106 0.9277800700E-10
|
|
107 -0.3935005506E-10
|
|
108 -0.3993064848E-02
|
|
109 0.6998203199E-10
|
|
110 -0.7301840330E-10
|
|
Sym= 1
|
|
Ene= 0.646093665818481
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.8772143421E-01
|
|
2 0.1933180754E-01
|
|
3 -0.1121339251E+01
|
|
4 0.4624463891E-11
|
|
5 0.3836967833E+00
|
|
6 0.4412877746E+00
|
|
7 -0.3054459808E-11
|
|
8 0.3896390475E+00
|
|
9 -0.1202129284E+01
|
|
10 -0.1541883403E+00
|
|
11 0.9449139758E-01
|
|
12 0.5969694321E-01
|
|
13 0.7474389263E-11
|
|
14 -0.6861141095E-11
|
|
15 -0.2175653298E-01
|
|
16 -0.8772143421E-01
|
|
17 -0.1933180754E-01
|
|
18 0.1121339251E+01
|
|
19 -0.4624101626E-11
|
|
20 0.3836967833E+00
|
|
21 -0.4412877746E+00
|
|
22 0.3054715848E-11
|
|
23 0.3896390475E+00
|
|
24 0.1202129284E+01
|
|
25 0.1541883403E+00
|
|
26 -0.9449139758E-01
|
|
27 -0.5969694321E-01
|
|
28 0.7474425505E-11
|
|
29 0.6861019843E-11
|
|
30 -0.2175653298E-01
|
|
31 0.1383650704E+00
|
|
32 0.5721873166E+00
|
|
33 -0.2199130517E+00
|
|
34 0.6814120161E-11
|
|
35 -0.2341643265E+00
|
|
36 -0.3656638403E+00
|
|
37 0.4095700508E-11
|
|
38 -0.8238634600E-03
|
|
39 0.2918343558E+00
|
|
40 -0.9931518866E-01
|
|
41 0.7332274425E-01
|
|
42 0.2599241637E-01
|
|
43 0.1555915720E-10
|
|
44 0.4549763173E-11
|
|
45 -0.1749844310E-02
|
|
46 -0.1383650704E+00
|
|
47 -0.5721873166E+00
|
|
48 0.2199130517E+00
|
|
49 -0.6814637893E-11
|
|
50 -0.2341643265E+00
|
|
51 0.3656638403E+00
|
|
52 -0.4095363029E-11
|
|
53 -0.8238634600E-03
|
|
54 -0.2918343558E+00
|
|
55 0.9931518866E-01
|
|
56 -0.7332274425E-01
|
|
57 -0.2599241637E-01
|
|
58 0.1555881138E-10
|
|
59 -0.4550125817E-11
|
|
60 -0.1749844310E-02
|
|
61 0.1745203896E-01
|
|
62 0.4638634888E-01
|
|
63 -0.3669961334E+00
|
|
64 0.3504059774E-11
|
|
65 0.9768578255E-01
|
|
66 -0.8502422882E-01
|
|
67 -0.9459836937E-11
|
|
68 0.2257991982E+00
|
|
69 0.1972028365E-01
|
|
70 -0.4134086627E-02
|
|
71 -0.2765366902E-02
|
|
72 0.6899453529E-02
|
|
73 0.3313896995E-11
|
|
74 0.1707451069E-11
|
|
75 0.1148624860E-01
|
|
76 -0.1745203896E-01
|
|
77 -0.4638634888E-01
|
|
78 0.3669961334E+00
|
|
79 -0.3503306380E-11
|
|
80 0.9768578255E-01
|
|
81 0.8502422882E-01
|
|
82 0.9459805318E-11
|
|
83 0.2257991982E+00
|
|
84 -0.1972028365E-01
|
|
85 0.4134086627E-02
|
|
86 0.2765366902E-02
|
|
87 -0.6899453529E-02
|
|
88 0.3314035692E-11
|
|
89 -0.1707287094E-11
|
|
90 0.1148624860E-01
|
|
91 0.2865907959E+00
|
|
92 -0.1523066602E+00
|
|
93 -0.2364252788E-10
|
|
94 0.4869048053E-01
|
|
95 0.9691953029E-02
|
|
96 -0.2865907959E+00
|
|
97 0.1523066602E+00
|
|
98 0.2364245706E-10
|
|
99 0.4869048053E-01
|
|
100 -0.9691953029E-02
|
|
101 0.6676027699E+00
|
|
102 -0.1087063138E+01
|
|
103 -0.1216482398E-10
|
|
104 0.8549692618E-01
|
|
105 -0.7282664065E-01
|
|
106 -0.6676027699E+00
|
|
107 0.1087063138E+01
|
|
108 0.1216428760E-10
|
|
109 0.8549692618E-01
|
|
110 0.7282664065E-01
|
|
Sym= 1
|
|
Ene= 0.619301002443989
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.1955745557E+00
|
|
2 0.7353022019E+00
|
|
3 -0.1937591558E+00
|
|
4 0.9723911822E-15
|
|
5 -0.5040550639E+00
|
|
6 0.1596236131E-02
|
|
7 -0.2789311125E-15
|
|
8 0.8761085725E+00
|
|
9 0.3234392911E-01
|
|
10 -0.1652246748E+00
|
|
11 0.7199498817E-01
|
|
12 0.9322959424E-01
|
|
13 0.1032772492E-14
|
|
14 0.1085692230E-15
|
|
15 0.8761012636E-01
|
|
16 0.1955745557E+00
|
|
17 0.7353022019E+00
|
|
18 -0.1937591558E+00
|
|
19 -0.6313120712E-15
|
|
20 0.5040550639E+00
|
|
21 0.1596236131E-02
|
|
22 0.6074010339E-15
|
|
23 -0.8761085725E+00
|
|
24 0.3234392911E-01
|
|
25 -0.1652246748E+00
|
|
26 0.7199498817E-01
|
|
27 0.9322959424E-01
|
|
28 0.1079882753E-14
|
|
29 0.2462122835E-14
|
|
30 -0.8761012636E-01
|
|
31 0.6653938586E-01
|
|
32 0.4461576376E+00
|
|
33 -0.4966767131E+00
|
|
34 0.9704731829E-15
|
|
35 -0.3211058617E-01
|
|
36 -0.5636240423E+00
|
|
37 0.1493032308E-14
|
|
38 -0.4311255329E-01
|
|
39 0.1165839692E+01
|
|
40 0.3424664671E-01
|
|
41 -0.3932728230E-01
|
|
42 0.5080625995E-02
|
|
43 0.5446956669E-14
|
|
44 0.1636508131E-14
|
|
45 -0.7537539161E-01
|
|
46 0.6653938586E-01
|
|
47 0.4461576376E+00
|
|
48 -0.4966767131E+00
|
|
49 -0.1236362867E-14
|
|
50 0.3211058617E-01
|
|
51 -0.5636240423E+00
|
|
52 0.9598176443E-16
|
|
53 0.4311255329E-01
|
|
54 0.1165839692E+01
|
|
55 0.3424664671E-01
|
|
56 -0.3932728230E-01
|
|
57 0.5080625995E-02
|
|
58 -0.1009048967E-16
|
|
59 0.2994317139E-15
|
|
60 0.7537539161E-01
|
|
61 0.7474579026E-02
|
|
62 0.1796950903E-01
|
|
63 -0.4445760333E+00
|
|
64 -0.3324284306E-15
|
|
65 -0.8079359686E-01
|
|
66 -0.1202219477E+00
|
|
67 -0.1345560198E-14
|
|
68 -0.3707064805E-01
|
|
69 0.9135065340E-01
|
|
70 0.2054234057E-01
|
|
71 0.7563336617E-02
|
|
72 -0.2810566391E-01
|
|
73 0.7629423573E-15
|
|
74 -0.7083852955E-15
|
|
75 0.2600948948E-01
|
|
76 0.7474579026E-02
|
|
77 0.1796950903E-01
|
|
78 -0.4445760333E+00
|
|
79 -0.1657027138E-14
|
|
80 0.8079359686E-01
|
|
81 -0.1202219477E+00
|
|
82 0.1829264147E-14
|
|
83 0.3707064805E-01
|
|
84 0.9135065340E-01
|
|
85 0.2054234057E-01
|
|
86 0.7563336617E-02
|
|
87 -0.2810566391E-01
|
|
88 0.7628706899E-15
|
|
89 -0.1203161726E-14
|
|
90 -0.2600948948E-01
|
|
91 -0.4771548480E+00
|
|
92 0.4386358000E+00
|
|
93 -0.5057673459E-14
|
|
94 -0.5045673850E-01
|
|
95 -0.3316847088E-01
|
|
96 -0.4771548480E+00
|
|
97 0.4386358000E+00
|
|
98 0.3057409068E-14
|
|
99 0.5045673850E-01
|
|
100 -0.3316847088E-01
|
|
101 0.1779836749E+00
|
|
102 -0.1160855404E+00
|
|
103 -0.1649327924E-14
|
|
104 0.5486805574E-02
|
|
105 -0.4865598194E-01
|
|
106 0.1779836749E+00
|
|
107 -0.1160855404E+00
|
|
108 0.2559042417E-14
|
|
109 -0.5486805574E-02
|
|
110 -0.4865598194E-01
|
|
Sym= 1
|
|
Ene= 0.667963303371587
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.5526908561E-15
|
|
2 0.3997845293E-14
|
|
3 0.9108461923E-14
|
|
4 -0.6378952856E+00
|
|
5 0.2381005221E-15
|
|
6 0.1174591435E-14
|
|
7 0.9457329946E+00
|
|
8 0.5217529400E-14
|
|
9 0.3298998539E-14
|
|
10 0.1295096304E-15
|
|
11 -0.9898403918E-15
|
|
12 0.8603351326E-15
|
|
13 0.1079194932E+00
|
|
14 0.1877608556E-02
|
|
15 -0.2184009009E-14
|
|
16 -0.3867655435E-15
|
|
17 -0.1809155236E-14
|
|
18 -0.5807434739E-14
|
|
19 -0.6378952856E+00
|
|
20 -0.7572317582E-15
|
|
21 0.1318064533E-14
|
|
22 0.9457329946E+00
|
|
23 0.3483773430E-14
|
|
24 -0.5084111673E-14
|
|
25 0.2644822726E-15
|
|
26 0.7961519917E-15
|
|
27 -0.1060640346E-14
|
|
28 -0.1079194932E+00
|
|
29 0.1877608556E-02
|
|
30 -0.2552272543E-14
|
|
31 0.1271616364E-14
|
|
32 0.5134942245E-14
|
|
33 -0.1237353060E-13
|
|
34 0.8257067842E+00
|
|
35 -0.5645203729E-15
|
|
36 0.2560069368E-14
|
|
37 -0.1232236796E+01
|
|
38 0.1718961740E-14
|
|
39 0.8112013936E-14
|
|
40 -0.3138533171E-16
|
|
41 0.3283147075E-15
|
|
42 -0.2969296669E-15
|
|
43 0.6540377989E-02
|
|
44 0.5733691759E-01
|
|
45 -0.7667834805E-15
|
|
46 -0.1159641871E-14
|
|
47 -0.4071462958E-14
|
|
48 0.1301393751E-13
|
|
49 0.8257067842E+00
|
|
50 -0.4749301689E-15
|
|
51 -0.6525065699E-15
|
|
52 -0.1232236796E+01
|
|
53 0.1263920559E-14
|
|
54 -0.6286205448E-14
|
|
55 -0.7412955961E-15
|
|
56 0.1080151881E-14
|
|
57 -0.3388573428E-15
|
|
58 -0.6540377989E-02
|
|
59 0.5733691759E-01
|
|
60 -0.7067767179E-15
|
|
61 -0.1410066644E-15
|
|
62 -0.1586721818E-14
|
|
63 -0.1749663496E-14
|
|
64 0.1532696294E+00
|
|
65 -0.6040024152E-15
|
|
66 0.1765538115E-14
|
|
67 -0.1889934301E-01
|
|
68 -0.1837882887E-14
|
|
69 -0.1638523342E-14
|
|
70 0.1872728994E-15
|
|
71 0.2156722995E-15
|
|
72 -0.4029451676E-15
|
|
73 0.7188477373E-02
|
|
74 -0.3338652259E-01
|
|
75 0.1933539224E-14
|
|
76 -0.2984378268E-15
|
|
77 -0.1842133524E-14
|
|
78 0.2959094116E-14
|
|
79 0.1532696294E+00
|
|
80 -0.7032673089E-15
|
|
81 -0.2401866588E-14
|
|
82 -0.1889934301E-01
|
|
83 -0.1997561500E-14
|
|
84 0.3467652913E-14
|
|
85 0.5788551295E-15
|
|
86 -0.4299605879E-15
|
|
87 -0.1488945800E-15
|
|
88 -0.7188477373E-02
|
|
89 -0.3338652259E-01
|
|
90 0.1056418679E-14
|
|
91 0.1004546917E-14
|
|
92 -0.1282295230E-14
|
|
93 0.1340684140E-01
|
|
94 -0.9558633859E-16
|
|
95 -0.2949111338E-14
|
|
96 -0.1468121227E-14
|
|
97 -0.6629509390E-15
|
|
98 0.1340684140E-01
|
|
99 -0.8481158111E-15
|
|
100 0.2974914237E-14
|
|
101 -0.2967472335E-14
|
|
102 0.2194361637E-14
|
|
103 0.9181218956E-02
|
|
104 0.7715661333E-15
|
|
105 -0.1434660390E-14
|
|
106 0.2714222255E-14
|
|
107 -0.4195646320E-14
|
|
108 0.9181218956E-02
|
|
109 0.5443090101E-15
|
|
110 0.4648162950E-15
|
|
Sym= 1
|
|
Ene= 0.603688766476369
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.6209609712E-01
|
|
2 -0.3448372956E+00
|
|
3 0.1529518414E+00
|
|
4 -0.9417718335E-15
|
|
5 -0.5592504566E-01
|
|
6 -0.7489284671E-01
|
|
7 0.9840346563E-15
|
|
8 0.1739819814E+00
|
|
9 -0.1805818216E+00
|
|
10 0.8876123721E-03
|
|
11 0.1810409343E-01
|
|
12 -0.1899179153E-01
|
|
13 0.1791367308E-15
|
|
14 0.7133400561E-15
|
|
15 -0.1987828056E-01
|
|
16 -0.6209609712E-01
|
|
17 -0.3448372956E+00
|
|
18 0.1529518414E+00
|
|
19 0.5541670256E-15
|
|
20 0.5592504566E-01
|
|
21 -0.7489284671E-01
|
|
22 -0.1138757808E-14
|
|
23 -0.1739819814E+00
|
|
24 -0.1805818216E+00
|
|
25 0.8876123721E-03
|
|
26 0.1810409343E-01
|
|
27 -0.1899179153E-01
|
|
28 -0.8011258374E-16
|
|
29 -0.6195585194E-15
|
|
30 0.1987828056E-01
|
|
31 -0.2019120803E+00
|
|
32 -0.1084451528E+01
|
|
33 0.1254686687E+01
|
|
34 -0.5912423937E-15
|
|
35 0.4617126332E+00
|
|
36 -0.5788828267E+00
|
|
37 -0.1001384784E-15
|
|
38 -0.8565623671E+00
|
|
39 0.3926495886E+00
|
|
40 -0.8172204360E-01
|
|
41 0.8286775663E-01
|
|
42 -0.1145851656E-02
|
|
43 0.7129517093E-15
|
|
44 0.3039763060E-15
|
|
45 -0.1020211412E+00
|
|
46 -0.2019120803E+00
|
|
47 -0.1084451528E+01
|
|
48 0.1254686687E+01
|
|
49 -0.1178373094E-14
|
|
50 -0.4617126332E+00
|
|
51 -0.5788828267E+00
|
|
52 0.1164922492E-14
|
|
53 0.8565623671E+00
|
|
54 0.3926495886E+00
|
|
55 -0.8172204360E-01
|
|
56 0.8286775663E-01
|
|
57 -0.1145851656E-02
|
|
58 -0.8653490160E-15
|
|
59 -0.5550186454E-15
|
|
60 0.1020211412E+00
|
|
61 -0.3891045112E-01
|
|
62 -0.6432707898E-01
|
|
63 -0.6899394863E-01
|
|
64 0.1003770833E-14
|
|
65 0.2944993766E+00
|
|
66 -0.1645945849E+00
|
|
67 -0.7514443224E-15
|
|
68 -0.2665197612E-01
|
|
69 0.1120331356E+00
|
|
70 0.6988390780E-01
|
|
71 -0.2274760409E-01
|
|
72 -0.4713631482E-01
|
|
73 -0.1898714558E-15
|
|
74 -0.8853005870E-16
|
|
75 0.1216043671E+00
|
|
76 -0.3891045112E-01
|
|
77 -0.6432707898E-01
|
|
78 -0.6899394863E-01
|
|
79 0.5420363254E-15
|
|
80 -0.2944993766E+00
|
|
81 -0.1645945849E+00
|
|
82 0.6595861898E-16
|
|
83 0.2665197612E-01
|
|
84 0.1120331356E+00
|
|
85 0.6988390780E-01
|
|
86 -0.2274760409E-01
|
|
87 -0.4713631482E-01
|
|
88 0.3052565556E-15
|
|
89 -0.1106472282E-15
|
|
90 -0.1216043671E+00
|
|
91 0.4465080979E+00
|
|
92 -0.3112492586E+00
|
|
93 0.4261815143E-15
|
|
94 0.4287537345E-01
|
|
95 -0.5792543467E-01
|
|
96 0.4465080979E+00
|
|
97 -0.3112492586E+00
|
|
98 -0.1609518960E-15
|
|
99 -0.4287537345E-01
|
|
100 -0.5792543467E-01
|
|
101 0.1078816965E+00
|
|
102 -0.2312922139E+00
|
|
103 0.6013054749E-15
|
|
104 -0.2313559689E-02
|
|
105 -0.2134513146E-01
|
|
106 0.1078816965E+00
|
|
107 -0.2312922139E+00
|
|
108 -0.3405316866E-15
|
|
109 0.2313559689E-02
|
|
110 -0.2134513146E-01
|
|
Sym= 1
|
|
Ene= 0.707146825354198
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.8273643136E-02
|
|
2 -0.1973017321E-01
|
|
3 0.1835049177E+01
|
|
4 0.8128586436E-11
|
|
5 0.4330349953E+00
|
|
6 -0.2464368265E+00
|
|
7 -0.5367776449E-11
|
|
8 -0.2824585733E+01
|
|
9 0.3048968025E+00
|
|
10 -0.7909871760E-01
|
|
11 0.1963566159E+00
|
|
12 -0.1172579005E+00
|
|
13 0.1313604271E-10
|
|
14 -0.1205914562E-10
|
|
15 0.7542605277E-01
|
|
16 0.8273643136E-02
|
|
17 0.1973017321E-01
|
|
18 -0.1835049177E+01
|
|
19 -0.8128047279E-11
|
|
20 0.4330349953E+00
|
|
21 0.2464368265E+00
|
|
22 0.5367042568E-11
|
|
23 -0.2824585733E+01
|
|
24 -0.3048968025E+00
|
|
25 0.7909871760E-01
|
|
26 -0.1963566159E+00
|
|
27 0.1172579005E+00
|
|
28 0.1313614141E-10
|
|
29 0.1205897750E-10
|
|
30 0.7542605277E-01
|
|
31 0.2181331291E-01
|
|
32 0.1429540692E+00
|
|
33 -0.3621090806E-01
|
|
34 0.1197705184E-10
|
|
35 0.5042885605E+00
|
|
36 -0.4215797616E+00
|
|
37 0.7197066758E-11
|
|
38 -0.6459115801E+00
|
|
39 -0.8321939154E-01
|
|
40 0.1111768832E-01
|
|
41 -0.1562128078E+00
|
|
42 0.1450951040E+00
|
|
43 0.2734565874E-10
|
|
44 0.7995718327E-11
|
|
45 -0.1298743396E+00
|
|
46 -0.2181331291E-01
|
|
47 -0.1429540692E+00
|
|
48 0.3621090806E-01
|
|
49 -0.1197761313E-10
|
|
50 0.5042885605E+00
|
|
51 0.4215797616E+00
|
|
52 -0.7195475539E-11
|
|
53 -0.6459115801E+00
|
|
54 0.8321939154E-01
|
|
55 -0.1111768832E-01
|
|
56 0.1562128078E+00
|
|
57 -0.1450951040E+00
|
|
58 0.2734574458E-10
|
|
59 -0.7996019977E-11
|
|
60 -0.1298743396E+00
|
|
61 0.3359384961E-01
|
|
62 0.2636912816E+00
|
|
63 -0.3050543377E+00
|
|
64 0.6156352274E-11
|
|
65 -0.4479846957E-01
|
|
66 -0.2483504819E+00
|
|
67 -0.1662341774E-10
|
|
68 0.1257706593E+00
|
|
69 0.7771276724E-01
|
|
70 0.4419984228E-01
|
|
71 -0.9690198859E-02
|
|
72 -0.3450964342E-01
|
|
73 0.5824589122E-11
|
|
74 0.3000170071E-11
|
|
75 0.2134678652E-01
|
|
76 -0.3359384961E-01
|
|
77 -0.2636912816E+00
|
|
78 0.3050543377E+00
|
|
79 -0.6157318458E-11
|
|
80 -0.4479846957E-01
|
|
81 0.2483504819E+00
|
|
82 0.1662377574E-10
|
|
83 0.1257706593E+00
|
|
84 -0.7771276724E-01
|
|
85 -0.4419984228E-01
|
|
86 0.9690198859E-02
|
|
87 0.3450964342E-01
|
|
88 0.5824312829E-11
|
|
89 -0.3000112026E-11
|
|
90 0.2134678652E-01
|
|
91 -0.3732928646E+00
|
|
92 0.9681851954E+00
|
|
93 -0.4155324941E-10
|
|
94 -0.1266944507E+00
|
|
95 -0.1509993327E-01
|
|
96 0.3732928646E+00
|
|
97 -0.9681851954E+00
|
|
98 0.4155314043E-10
|
|
99 -0.1266944507E+00
|
|
100 0.1509993327E-01
|
|
101 -0.7157967862E-01
|
|
102 0.9807878336E+00
|
|
103 -0.2138010495E-10
|
|
104 -0.5552288440E-01
|
|
105 0.4824193744E-01
|
|
106 0.7157967862E-01
|
|
107 -0.9807878336E+00
|
|
108 0.2138050200E-10
|
|
109 -0.5552288440E-01
|
|
110 -0.4824193744E-01
|
|
Sym= 1
|
|
Ene= 0.762445814793803
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.5771831021E-11
|
|
2 0.2571612348E-10
|
|
3 -0.2450137582E-09
|
|
4 -0.9825739095E+00
|
|
5 -0.8388129464E-11
|
|
6 -0.1791026759E-10
|
|
7 0.1872200913E+01
|
|
8 0.4946571007E-09
|
|
9 0.3508549440E-09
|
|
10 -0.7782519589E-11
|
|
11 -0.7048861417E-11
|
|
12 0.1483138045E-10
|
|
13 -0.4684173129E-01
|
|
14 0.2179607029E-01
|
|
15 0.4788637214E-10
|
|
16 -0.5771723985E-11
|
|
17 -0.2571570585E-10
|
|
18 0.2450160445E-09
|
|
19 0.9825739095E+00
|
|
20 -0.8386697120E-11
|
|
21 0.1790991958E-10
|
|
22 -0.1872200913E+01
|
|
23 0.4946552169E-09
|
|
24 -0.3508513230E-09
|
|
25 0.7782181366E-11
|
|
26 0.7048133908E-11
|
|
27 -0.1483031472E-10
|
|
28 -0.4684173129E-01
|
|
29 -0.2179607029E-01
|
|
30 0.4788609448E-10
|
|
31 0.4275599750E-11
|
|
32 0.1806569331E-10
|
|
33 -0.2862559701E-09
|
|
34 0.5702182525E+00
|
|
35 0.1109612926E-10
|
|
36 0.8569760983E-10
|
|
37 -0.1096642909E+01
|
|
38 -0.1663472802E-09
|
|
39 0.2474855368E-09
|
|
40 -0.1132344056E-10
|
|
41 -0.4567732863E-10
|
|
42 0.5700076981E-10
|
|
43 0.1689693256E-01
|
|
44 0.7459107610E-01
|
|
45 -0.4313989321E-10
|
|
46 -0.4275717463E-11
|
|
47 -0.1806565433E-10
|
|
48 0.2862548868E-09
|
|
49 -0.5702182525E+00
|
|
50 0.1109513334E-10
|
|
51 -0.8569504694E-10
|
|
52 0.1096642909E+01
|
|
53 -0.1663497387E-09
|
|
54 -0.2474857858E-09
|
|
55 0.1132320631E-10
|
|
56 0.4567740818E-10
|
|
57 -0.5700061510E-10
|
|
58 0.1689693256E-01
|
|
59 -0.7459107610E-01
|
|
60 -0.4313882458E-10
|
|
61 0.1399115682E-10
|
|
62 0.4291491817E-10
|
|
63 -0.3018468570E-09
|
|
64 0.9009579892E-01
|
|
65 -0.4581143561E-10
|
|
66 0.6015624442E-10
|
|
67 0.1228323346E-01
|
|
68 0.3515706105E-10
|
|
69 0.1792009899E-10
|
|
70 0.7050969480E-11
|
|
71 0.1987130573E-12
|
|
72 -0.7249682537E-11
|
|
73 0.2790839575E-02
|
|
74 -0.2768481713E-01
|
|
75 -0.1400008743E-10
|
|
76 -0.1399184490E-10
|
|
77 -0.4291782646E-10
|
|
78 0.3018500276E-09
|
|
79 -0.9009579892E-01
|
|
80 -0.4580896593E-10
|
|
81 -0.6015573630E-10
|
|
82 -0.1228323346E-01
|
|
83 0.3515574139E-10
|
|
84 -0.1792035881E-10
|
|
85 -0.7051303692E-11
|
|
86 -0.1982602154E-12
|
|
87 0.7249563907E-11
|
|
88 0.2790839575E-02
|
|
89 0.2768481713E-01
|
|
90 -0.1399970614E-10
|
|
91 0.1565232672E-09
|
|
92 -0.5716336815E-10
|
|
93 0.2124894901E-02
|
|
94 0.3222275239E-10
|
|
95 -0.2859594387E-10
|
|
96 -0.1565252640E-09
|
|
97 0.5716072556E-10
|
|
98 -0.2124894901E-02
|
|
99 0.3222173502E-10
|
|
100 0.2859564192E-10
|
|
101 0.7806003726E-10
|
|
102 -0.3310528911E-10
|
|
103 0.5176991643E-02
|
|
104 -0.5887993475E-10
|
|
105 -0.6143415230E-10
|
|
106 -0.7806092055E-10
|
|
107 0.3310788534E-10
|
|
108 -0.5176991643E-02
|
|
109 -0.5888013475E-10
|
|
110 0.6143358537E-10
|
|
Sym= 1
|
|
Ene= 0.743360375828992
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.5224186376E-01
|
|
2 0.3128859568E+00
|
|
3 0.4208744545E+00
|
|
4 0.6591481534E-15
|
|
5 0.1496321997E+00
|
|
6 -0.6331704845E+00
|
|
7 -0.2754550707E-15
|
|
8 -0.2038811652E+00
|
|
9 0.1945606374E+01
|
|
10 -0.2969449325E-01
|
|
11 -0.1774676041E-01
|
|
12 0.4744107056E-01
|
|
13 0.3026624323E-15
|
|
14 0.2723906986E-15
|
|
15 0.2026828557E+00
|
|
16 0.5224186376E-01
|
|
17 0.3128859568E+00
|
|
18 0.4208744545E+00
|
|
19 0.6223366971E-16
|
|
20 -0.1496321997E+00
|
|
21 -0.6331704845E+00
|
|
22 0.2526088719E-15
|
|
23 0.2038811652E+00
|
|
24 0.1945606374E+01
|
|
25 -0.2969449325E-01
|
|
26 -0.1774676041E-01
|
|
27 0.4744107056E-01
|
|
28 0.3433966824E-15
|
|
29 0.9972656965E-15
|
|
30 -0.2026828557E+00
|
|
31 0.3825086230E-01
|
|
32 0.1249571924E+00
|
|
33 -0.1130825468E+01
|
|
34 0.3243888472E-15
|
|
35 -0.5711748670E+00
|
|
36 -0.1586211982E+00
|
|
37 0.5089543055E-15
|
|
38 0.1605134726E+01
|
|
39 0.9721504797E+00
|
|
40 -0.1298392701E-01
|
|
41 0.1381452096E+00
|
|
42 -0.1251612690E+00
|
|
43 0.1519128168E-14
|
|
44 0.6002736395E-15
|
|
45 -0.8591257387E-01
|
|
46 0.3825086230E-01
|
|
47 0.1249571924E+00
|
|
48 -0.1130825468E+01
|
|
49 -0.4036757273E-15
|
|
50 0.5711748670E+00
|
|
51 -0.1586211982E+00
|
|
52 0.1643060441E-15
|
|
53 -0.1605134726E+01
|
|
54 0.9721504797E+00
|
|
55 -0.1298392701E-01
|
|
56 0.1381452096E+00
|
|
57 -0.1251612690E+00
|
|
58 -0.1927005347E-15
|
|
59 0.4285019887E-15
|
|
60 0.8591257387E-01
|
|
61 -0.4026282487E-01
|
|
62 -0.1957783985E+00
|
|
63 0.2496988572E+00
|
|
64 -0.3826207917E-15
|
|
65 0.8201521803E-01
|
|
66 -0.2212512968E-03
|
|
67 -0.1622771762E-15
|
|
68 -0.2236091885E+00
|
|
69 -0.3377492491E-01
|
|
70 -0.1517930212E-01
|
|
71 -0.3403962627E-01
|
|
72 0.4921891238E-01
|
|
73 0.3331908348E-15
|
|
74 -0.3504885124E-15
|
|
75 0.2204553670E-01
|
|
76 -0.4026282487E-01
|
|
77 -0.1957783985E+00
|
|
78 0.2496988572E+00
|
|
79 -0.6513535574E-15
|
|
80 -0.8201521803E-01
|
|
81 -0.2212512968E-03
|
|
82 0.2803828979E-15
|
|
83 0.2236091885E+00
|
|
84 -0.3377492491E-01
|
|
85 -0.1517930212E-01
|
|
86 -0.3403962627E-01
|
|
87 0.4921891238E-01
|
|
88 0.3099907134E-15
|
|
89 -0.4368702202E-15
|
|
90 -0.2204553670E-01
|
|
91 0.4121159727E+00
|
|
92 -0.1218559102E+01
|
|
93 -0.1533099258E-14
|
|
94 0.1271623249E+00
|
|
95 0.7953800167E-02
|
|
96 0.4121159727E+00
|
|
97 -0.1218559102E+01
|
|
98 0.6376200189E-15
|
|
99 -0.1271623249E+00
|
|
100 0.7953800167E-02
|
|
101 -0.1792148347E+00
|
|
102 0.1298089137E+01
|
|
103 -0.2091952341E-15
|
|
104 -0.6291636094E-01
|
|
105 0.1258680089E+00
|
|
106 -0.1792148347E+00
|
|
107 0.1298089137E+01
|
|
108 0.8665557083E-15
|
|
109 0.6291636094E-01
|
|
110 0.1258680089E+00
|
|
Sym= 1
|
|
Ene= 0.845140475299995
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.1560612386E+00
|
|
2 0.7323693672E+00
|
|
3 -0.1191103922E+01
|
|
4 -0.1039649125E-14
|
|
5 -0.1978488095E-01
|
|
6 0.2186406154E+00
|
|
7 0.7220145072E-16
|
|
8 0.2909750441E+00
|
|
9 -0.8029308087E+00
|
|
10 0.2381726804E-01
|
|
11 0.8078182119E-01
|
|
12 -0.1045991535E+00
|
|
13 -0.3084478867E-15
|
|
14 -0.1371614258E-14
|
|
15 -0.1199659730E-01
|
|
16 0.1560612386E+00
|
|
17 0.7323693672E+00
|
|
18 -0.1191103922E+01
|
|
19 -0.4125159846E-15
|
|
20 0.1978488095E-01
|
|
21 0.2186406154E+00
|
|
22 -0.2564141392E-15
|
|
23 -0.2909750441E+00
|
|
24 -0.8029308087E+00
|
|
25 0.2381726804E-01
|
|
26 0.8078182119E-01
|
|
27 -0.1045991535E+00
|
|
28 -0.8461645783E-15
|
|
29 -0.2301347789E-14
|
|
30 0.1199659730E-01
|
|
31 0.1058802670E+00
|
|
32 0.3938622205E+00
|
|
33 0.7863021294E+00
|
|
34 -0.9355462127E-15
|
|
35 0.1112099284E+00
|
|
36 0.2901644964E+00
|
|
37 -0.2044053871E-14
|
|
38 -0.1239103371E+01
|
|
39 -0.3130498046E-01
|
|
40 -0.1681747909E+00
|
|
41 0.1256793061E-01
|
|
42 0.1556057814E+00
|
|
43 -0.6389894890E-14
|
|
44 -0.1777866575E-14
|
|
45 -0.9289016797E-01
|
|
46 0.1058802670E+00
|
|
47 0.3938622205E+00
|
|
48 0.7863021294E+00
|
|
49 0.9517248662E-16
|
|
50 -0.1112099284E+00
|
|
51 0.2901644964E+00
|
|
52 -0.1476537820E-14
|
|
53 0.1239103371E+01
|
|
54 -0.3130498046E-01
|
|
55 -0.1681747909E+00
|
|
56 0.1256793061E-01
|
|
57 0.1556057814E+00
|
|
58 0.4097074263E-14
|
|
59 -0.1026248578E-14
|
|
60 0.9289016797E-01
|
|
61 -0.2615067912E-01
|
|
62 -0.2547434171E+00
|
|
63 -0.7473821729E+00
|
|
64 0.1160975991E-14
|
|
65 0.1123093256E+00
|
|
66 -0.6744297097E+00
|
|
67 0.5225825857E-15
|
|
68 -0.4058184862E+00
|
|
69 0.1247733988E+01
|
|
70 0.3112231371E-01
|
|
71 -0.3895135581E-01
|
|
72 0.7829060303E-02
|
|
73 -0.5134937941E-15
|
|
74 0.1441895064E-14
|
|
75 0.3606728560E-01
|
|
76 -0.2615067912E-01
|
|
77 -0.2547434171E+00
|
|
78 -0.7473821729E+00
|
|
79 0.1725872972E-14
|
|
80 -0.1123093256E+00
|
|
81 -0.6744297097E+00
|
|
82 -0.8756929689E-15
|
|
83 0.4058184862E+00
|
|
84 0.1247733988E+01
|
|
85 0.3112231371E-01
|
|
86 -0.3895135581E-01
|
|
87 0.7829060303E-02
|
|
88 0.2088171869E-16
|
|
89 0.1765258906E-14
|
|
90 -0.3606728560E-01
|
|
91 0.3338540045E+00
|
|
92 0.2787293205E+00
|
|
93 0.4921332786E-14
|
|
94 0.9843271899E-03
|
|
95 -0.1626527749E-01
|
|
96 0.3338540045E+00
|
|
97 0.2787293205E+00
|
|
98 0.1503283941E-14
|
|
99 -0.9843271899E-03
|
|
100 -0.1626527749E-01
|
|
101 -0.2476812723E+00
|
|
102 0.3911049329E-02
|
|
103 0.5233992296E-15
|
|
104 -0.2184722089E-02
|
|
105 0.3589854721E-01
|
|
106 -0.2476812723E+00
|
|
107 0.3911049329E-02
|
|
108 -0.1220054173E-14
|
|
109 0.2184722089E-02
|
|
110 0.3589854721E-01
|
|
Sym= 1
|
|
Ene= 0.792498188712141
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.3823672166E-01
|
|
2 -0.2050230836E+00
|
|
3 0.1000163424E+01
|
|
4 0.9609176195E-11
|
|
5 -0.2611833472E+00
|
|
6 -0.4772880726E+00
|
|
7 -0.6346006421E-11
|
|
8 -0.1646324205E+00
|
|
9 0.1044398047E+01
|
|
10 -0.3933634792E-01
|
|
11 -0.5603526786E-01
|
|
12 0.9537161450E-01
|
|
13 0.1553030840E-10
|
|
14 -0.1425689046E-10
|
|
15 0.7043628234E-01
|
|
16 0.3823672166E-01
|
|
17 0.2050230836E+00
|
|
18 -0.1000163424E+01
|
|
19 -0.9610249137E-11
|
|
20 -0.2611833472E+00
|
|
21 0.4772880726E+00
|
|
22 0.6347020143E-11
|
|
23 -0.1646324205E+00
|
|
24 -0.1044398047E+01
|
|
25 0.3933634792E-01
|
|
26 0.5603526786E-01
|
|
27 -0.9537161450E-01
|
|
28 0.1553010058E-10
|
|
29 0.1425747337E-10
|
|
30 0.7043628234E-01
|
|
31 -0.9473125821E-01
|
|
32 -0.4572349813E+00
|
|
33 0.3696289058E+00
|
|
34 0.1416106933E-10
|
|
35 -0.4737369291E+00
|
|
36 -0.5490274452E+00
|
|
37 0.8506671272E-11
|
|
38 0.1395997312E+01
|
|
39 0.5300013308E+00
|
|
40 -0.2345791015E-01
|
|
41 0.1264585238E+00
|
|
42 -0.1030006364E+00
|
|
43 0.3232869181E-10
|
|
44 0.9453030395E-11
|
|
45 -0.1865162784E+00
|
|
46 0.9473125821E-01
|
|
47 0.4572349813E+00
|
|
48 -0.3696289058E+00
|
|
49 -0.1415973880E-10
|
|
50 -0.4737369291E+00
|
|
51 0.5490274452E+00
|
|
52 -0.8508518947E-11
|
|
53 0.1395997312E+01
|
|
54 -0.5300013308E+00
|
|
55 0.2345791015E-01
|
|
56 -0.1264585238E+00
|
|
57 0.1030006364E+00
|
|
58 0.3232848208E-10
|
|
59 -0.9453550594E-11
|
|
60 -0.1865162784E+00
|
|
61 0.4035802988E-02
|
|
62 -0.8042242497E-01
|
|
63 -0.4894165705E+00
|
|
64 0.7278432837E-11
|
|
65 0.1904888044E+00
|
|
66 -0.4107051254E+00
|
|
67 -0.1965278357E-10
|
|
68 0.5687505153E+00
|
|
69 0.4090944360E+00
|
|
70 0.1730387312E-01
|
|
71 -0.9117878185E-02
|
|
72 -0.8185994932E-02
|
|
73 0.6886080780E-11
|
|
74 0.3547346965E-11
|
|
75 0.2827661607E-01
|
|
76 -0.4035802988E-02
|
|
77 0.8042242497E-01
|
|
78 0.4894165705E+00
|
|
79 -0.7279204489E-11
|
|
80 0.1904888044E+00
|
|
81 0.4107051254E+00
|
|
82 0.1965352052E-10
|
|
83 0.5687505153E+00
|
|
84 -0.4090944360E+00
|
|
85 -0.1730387312E-01
|
|
86 0.9117878185E-02
|
|
87 0.8185994932E-02
|
|
88 0.6885781615E-11
|
|
89 -0.3547652740E-11
|
|
90 0.2827661607E-01
|
|
91 -0.7701602546E-01
|
|
92 -0.9326514544E+00
|
|
93 -0.4912575358E-10
|
|
94 0.1219095351E+00
|
|
95 -0.5644359060E-01
|
|
96 0.7701602546E-01
|
|
97 0.9326514544E+00
|
|
98 0.4912561251E-10
|
|
99 0.1219095351E+00
|
|
100 0.5644359060E-01
|
|
101 -0.1023859784E+00
|
|
102 0.4438995193E+00
|
|
103 -0.2527666822E-10
|
|
104 -0.6648334403E-01
|
|
105 -0.7712519930E-03
|
|
106 0.1023859784E+00
|
|
107 -0.4438995193E+00
|
|
108 0.2527672630E-10
|
|
109 -0.6648334403E-01
|
|
110 0.7712519930E-03
|
|
Sym= 1
|
|
Ene= 0.875602361551224
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.6269024913E-01
|
|
2 -0.1914504573E+00
|
|
3 -0.9785131060E+00
|
|
4 0.4998012039E-11
|
|
5 -0.6069537925E+00
|
|
6 0.6376386536E+00
|
|
7 -0.3300180535E-11
|
|
8 0.1748359868E+01
|
|
9 -0.2616690115E+01
|
|
10 0.9690635418E-01
|
|
11 -0.1127811672E+00
|
|
12 0.1587481249E-01
|
|
13 0.8079422971E-11
|
|
14 -0.7416515536E-11
|
|
15 0.3968090325E-02
|
|
16 0.6269024913E-01
|
|
17 0.1914504573E+00
|
|
18 0.9785131060E+00
|
|
19 -0.4999742619E-11
|
|
20 -0.6069537925E+00
|
|
21 -0.6376386536E+00
|
|
22 0.3302589902E-11
|
|
23 0.1748359868E+01
|
|
24 0.2616690115E+01
|
|
25 -0.9690635418E-01
|
|
26 0.1127811672E+00
|
|
27 -0.1587481249E-01
|
|
28 0.8078951868E-11
|
|
29 0.7416913647E-11
|
|
30 0.3968090325E-02
|
|
31 -0.8368393497E-01
|
|
32 -0.5073557315E+00
|
|
33 0.1558114307E+01
|
|
34 0.7367103552E-11
|
|
35 0.5297940843E+00
|
|
36 -0.2738360347E+00
|
|
37 0.4424574953E-11
|
|
38 -0.1606204994E+01
|
|
39 0.2005567659E+00
|
|
40 -0.7479603147E-01
|
|
41 0.1256719114E-01
|
|
42 0.6222883618E-01
|
|
43 0.1681759855E-10
|
|
44 0.4918201629E-11
|
|
45 -0.3586695403E-01
|
|
46 0.8368393497E-01
|
|
47 0.5073557315E+00
|
|
48 -0.1558114307E+01
|
|
49 -0.7364561923E-11
|
|
50 0.5297940843E+00
|
|
51 0.2738360347E+00
|
|
52 -0.4427886891E-11
|
|
53 -0.1606204994E+01
|
|
54 -0.2005567659E+00
|
|
55 0.7479603147E-01
|
|
56 -0.1256719114E-01
|
|
57 -0.6222883618E-01
|
|
58 0.1681755370E-10
|
|
59 -0.4917614431E-11
|
|
60 -0.3586695403E-01
|
|
61 0.5894885737E-01
|
|
62 0.3430118835E+00
|
|
63 -0.1046055458E+01
|
|
64 0.3786810800E-11
|
|
65 -0.4390270322E-01
|
|
66 -0.4081526499E+00
|
|
67 -0.1022427567E-10
|
|
68 0.2693184514E+00
|
|
69 0.3871415998E+00
|
|
70 0.5302880292E-01
|
|
71 -0.9500956758E-02
|
|
72 -0.4352784616E-01
|
|
73 0.3581962610E-11
|
|
74 0.1845130651E-11
|
|
75 0.1753208353E-01
|
|
76 -0.5894885737E-01
|
|
77 -0.3430118835E+00
|
|
78 0.1046055458E+01
|
|
79 -0.3787077754E-11
|
|
80 -0.4390270322E-01
|
|
81 0.4081526499E+00
|
|
82 0.1022437207E-10
|
|
83 0.2693184514E+00
|
|
84 -0.3871415998E+00
|
|
85 -0.5302880292E-01
|
|
86 0.9500956758E-02
|
|
87 0.4352784616E-01
|
|
88 0.3582186901E-11
|
|
89 -0.1845349099E-11
|
|
90 0.1753208353E-01
|
|
91 0.1722051372E-01
|
|
92 0.5097884645E+00
|
|
93 -0.2555547260E-10
|
|
94 -0.3389632483E-01
|
|
95 -0.3435082870E-01
|
|
96 -0.1722051372E-01
|
|
97 -0.5097884645E+00
|
|
98 0.2555538090E-10
|
|
99 -0.3389632483E-01
|
|
100 0.3435082870E-01
|
|
101 -0.2410401586E+00
|
|
102 -0.1302706664E+01
|
|
103 -0.1314916085E-10
|
|
104 0.3614742616E-01
|
|
105 -0.1165674712E+00
|
|
106 0.2410401586E+00
|
|
107 0.1302706664E+01
|
|
108 0.1314945031E-10
|
|
109 0.3614742616E-01
|
|
110 0.1165674712E+00
|
|
Sym= 1
|
|
Ene= 0.909126778988126
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.2209168724E+00
|
|
2 0.9974766836E+00
|
|
3 -0.2310021811E+01
|
|
4 -0.1589508149E-15
|
|
5 0.3175013756E+00
|
|
6 -0.3977081699E+00
|
|
7 0.9634426378E-15
|
|
8 -0.8723077641E+00
|
|
9 0.7878516776E+00
|
|
10 0.1409425822E-01
|
|
11 0.3190230919E-01
|
|
12 -0.4599647023E-01
|
|
13 0.4826489212E-15
|
|
14 -0.5171591164E-17
|
|
15 0.7876582875E-01
|
|
16 0.2209168724E+00
|
|
17 0.9974766836E+00
|
|
18 -0.2310021811E+01
|
|
19 -0.1390634290E-14
|
|
20 -0.3175013756E+00
|
|
21 -0.3977081699E+00
|
|
22 0.2090994013E-14
|
|
23 0.8723077641E+00
|
|
24 0.7878516776E+00
|
|
25 0.1409425822E-01
|
|
26 0.3190230919E-01
|
|
27 -0.4599647023E-01
|
|
28 -0.3200406904E-15
|
|
29 -0.4855802510E-15
|
|
30 -0.7876582875E-01
|
|
31 0.2073721566E+00
|
|
32 0.9298188456E+00
|
|
33 -0.1862564986E+01
|
|
34 0.2910803048E-15
|
|
35 0.6151721318E+00
|
|
36 0.2889045834E-01
|
|
37 -0.4463854997E-16
|
|
38 -0.1141371051E+01
|
|
39 -0.6592683794E+00
|
|
40 0.5384390587E-01
|
|
41 -0.1389259689E+00
|
|
42 0.8508195750E-01
|
|
43 0.1718653449E-14
|
|
44 0.1235224784E-14
|
|
45 0.2318184024E-01
|
|
46 0.2073721566E+00
|
|
47 0.9298188456E+00
|
|
48 -0.1862564986E+01
|
|
49 -0.1029137753E-14
|
|
50 -0.6151721318E+00
|
|
51 0.2889045834E-01
|
|
52 -0.8596004303E-15
|
|
53 0.1141371051E+01
|
|
54 -0.6592683794E+00
|
|
55 0.5384390587E-01
|
|
56 -0.1389259689E+00
|
|
57 0.8508195750E-01
|
|
58 0.4458781658E-15
|
|
59 -0.3136961566E-15
|
|
60 -0.2318184024E-01
|
|
61 0.1583009921E-01
|
|
62 0.9630476548E-01
|
|
63 0.2545098654E+00
|
|
64 0.2463564742E-15
|
|
65 0.3891195154E-01
|
|
66 0.1845762321E+00
|
|
67 -0.1024414211E-14
|
|
68 0.2314041204E+00
|
|
69 -0.2186879460E+00
|
|
70 0.6498678160E-03
|
|
71 0.9270300735E-02
|
|
72 -0.9920127848E-02
|
|
73 0.1882146269E-15
|
|
74 -0.7042613759E-16
|
|
75 -0.1920214272E-01
|
|
76 0.1583009921E-01
|
|
77 0.9630476548E-01
|
|
78 0.2545098654E+00
|
|
79 -0.1395173123E-14
|
|
80 -0.3891195154E-01
|
|
81 0.1845762321E+00
|
|
82 0.2431937234E-14
|
|
83 -0.2314041204E+00
|
|
84 -0.2186879460E+00
|
|
85 0.6498678160E-03
|
|
86 0.9270300735E-02
|
|
87 -0.9920127848E-02
|
|
88 0.5081688329E-15
|
|
89 0.8096977366E-16
|
|
90 0.1920214272E-01
|
|
91 0.9429304446E-01
|
|
92 0.1027469461E+01
|
|
93 -0.1249233550E-14
|
|
94 -0.1696297677E+00
|
|
95 0.8194832939E-02
|
|
96 0.9429304446E-01
|
|
97 0.1027469461E+01
|
|
98 0.2036950391E-14
|
|
99 0.1696297677E+00
|
|
100 0.8194832939E-02
|
|
101 0.3633174132E+00
|
|
102 0.7125450499E+00
|
|
103 -0.1411091312E-15
|
|
104 -0.7050882667E-01
|
|
105 0.1069563364E+00
|
|
106 0.3633174132E+00
|
|
107 0.7125450499E+00
|
|
108 -0.4355188353E-15
|
|
109 0.7050882667E-01
|
|
110 0.1069563364E+00
|
|
Sym= 1
|
|
Ene= 0.970695070273164
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.1066222828E+00
|
|
2 -0.4732936274E+00
|
|
3 0.2840201409E+01
|
|
4 -0.9155285481E-12
|
|
5 0.8233316730E-02
|
|
6 0.1232355131E+00
|
|
7 0.6048580516E-12
|
|
8 -0.1236140837E+01
|
|
9 0.2130964596E+00
|
|
10 -0.2707018152E-01
|
|
11 0.2329300252E-01
|
|
12 0.3777177876E-02
|
|
13 -0.1480424410E-11
|
|
14 0.1359393086E-11
|
|
15 -0.4973573408E-01
|
|
16 0.1066222828E+00
|
|
17 0.4732936274E+00
|
|
18 -0.2840201409E+01
|
|
19 0.9165088007E-12
|
|
20 0.8233316730E-02
|
|
21 -0.1232355131E+00
|
|
22 -0.6059801079E-12
|
|
23 -0.1236140837E+01
|
|
24 -0.2130964596E+00
|
|
25 0.2707018152E-01
|
|
26 -0.2329300252E-01
|
|
27 -0.3777177876E-02
|
|
28 -0.1480380877E-11
|
|
29 -0.1359303967E-11
|
|
30 -0.4973573408E-01
|
|
31 -0.2697188560E+00
|
|
32 -0.1221449710E+01
|
|
33 0.1047880622E+01
|
|
34 -0.1351224890E-11
|
|
35 -0.1759622805E+00
|
|
36 -0.3342894588E+00
|
|
37 -0.8098452791E-12
|
|
38 0.2099981739E+01
|
|
39 0.6455049113E+00
|
|
40 0.1298599811E+00
|
|
41 -0.1781915640E+00
|
|
42 0.4833230474E-01
|
|
43 -0.3081536397E-11
|
|
44 -0.9009148847E-12
|
|
45 0.7558706192E-01
|
|
46 0.2697188560E+00
|
|
47 0.1221449710E+01
|
|
48 -0.1047880622E+01
|
|
49 0.1349243793E-11
|
|
50 -0.1759622805E+00
|
|
51 0.3342894588E+00
|
|
52 0.8120436026E-12
|
|
53 0.2099981739E+01
|
|
54 -0.6455049113E+00
|
|
55 -0.1298599811E+00
|
|
56 0.1781915640E+00
|
|
57 -0.4833230474E-01
|
|
58 -0.3081543829E-11
|
|
59 0.9010212052E-12
|
|
60 0.7558706192E-01
|
|
61 -0.3650423032E-01
|
|
62 0.4711634686E-01
|
|
63 0.1554583309E+01
|
|
64 -0.6937208140E-12
|
|
65 0.3649270000E+00
|
|
66 0.3963829246E+00
|
|
67 0.1873324053E-11
|
|
68 -0.1517729848E+01
|
|
69 -0.1246946394E+01
|
|
70 0.1858723522E-02
|
|
71 0.6195032392E-01
|
|
72 -0.6380904744E-01
|
|
73 -0.6563085159E-12
|
|
74 -0.3383921816E-12
|
|
75 0.1962636129E-01
|
|
76 0.3650423032E-01
|
|
77 -0.4711634686E-01
|
|
78 -0.1554583309E+01
|
|
79 0.6938574043E-12
|
|
80 0.3649270000E+00
|
|
81 -0.3963829246E+00
|
|
82 -0.1873564287E-11
|
|
83 -0.1517729848E+01
|
|
84 0.1246946394E+01
|
|
85 -0.1858723522E-02
|
|
86 -0.6195032392E-01
|
|
87 0.6380904744E-01
|
|
88 -0.6564512157E-12
|
|
89 0.3381035701E-12
|
|
90 0.1962636129E-01
|
|
91 -0.5613588365E+00
|
|
92 -0.6759234446E+00
|
|
93 0.4682882203E-11
|
|
94 0.3715201463E-01
|
|
95 -0.1724933192E-01
|
|
96 0.5613588365E+00
|
|
97 0.6759234446E+00
|
|
98 -0.4682771676E-11
|
|
99 0.3715201463E-01
|
|
100 0.1724933192E-01
|
|
101 0.1142823137E+00
|
|
102 -0.1376636253E-01
|
|
103 0.2409601133E-11
|
|
104 0.2860156342E-01
|
|
105 -0.6666310198E-01
|
|
106 -0.1142823137E+00
|
|
107 0.1376636253E-01
|
|
108 -0.2409456118E-11
|
|
109 0.2860156342E-01
|
|
110 0.6666310198E-01
|
|
Sym= 1
|
|
Ene= 0.723674852563174
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.8496883491E-15
|
|
2 -0.1552118873E-14
|
|
3 0.1041563045E-13
|
|
4 -0.2301127903E+00
|
|
5 0.6685031789E-16
|
|
6 0.9292737689E-15
|
|
7 0.2797459227E+00
|
|
8 0.8994003775E-15
|
|
9 0.9571716920E-14
|
|
10 -0.3737484448E-16
|
|
11 0.9943639555E-15
|
|
12 -0.9569933399E-15
|
|
13 -0.1080443021E+00
|
|
14 0.2292614388E+00
|
|
15 0.6943482431E-15
|
|
16 -0.1060646202E-14
|
|
17 -0.3460546326E-14
|
|
18 0.6684977276E-14
|
|
19 -0.2301127903E+00
|
|
20 0.5890436147E-15
|
|
21 -0.1750450653E-15
|
|
22 0.2797459227E+00
|
|
23 0.2817011141E-16
|
|
24 0.3272356764E-14
|
|
25 0.4066037018E-15
|
|
26 -0.1071106072E-15
|
|
27 -0.2994916756E-15
|
|
28 0.1080443021E+00
|
|
29 0.2292614388E+00
|
|
30 0.1919818540E-15
|
|
31 0.1431835541E-14
|
|
32 0.4219149097E-14
|
|
33 -0.1895867721E-13
|
|
34 0.1308722189E+00
|
|
35 -0.1832191355E-14
|
|
36 0.2231666533E-14
|
|
37 -0.4201758372E+00
|
|
38 0.1039311728E-13
|
|
39 0.9365939003E-15
|
|
40 0.5918491259E-15
|
|
41 -0.3732119404E-15
|
|
42 -0.2186395730E-15
|
|
43 -0.2020809798E+00
|
|
44 -0.8167489298E-01
|
|
45 0.4322670898E-15
|
|
46 0.7839216326E-15
|
|
47 0.1621701402E-14
|
|
48 -0.6467235107E-14
|
|
49 0.1308722189E+00
|
|
50 0.2181003914E-14
|
|
51 0.2794032019E-14
|
|
52 -0.4201758372E+00
|
|
53 -0.4214158980E-14
|
|
54 -0.1624434302E-14
|
|
55 0.2782589616E-15
|
|
56 -0.1630989262E-14
|
|
57 0.1352729937E-14
|
|
58 0.2020809798E+00
|
|
59 -0.8167489298E-01
|
|
60 -0.2847656337E-15
|
|
61 -0.9483365616E-15
|
|
62 -0.1421455931E-14
|
|
63 0.1064378539E-13
|
|
64 -0.7749169286E+00
|
|
65 0.9658483711E-15
|
|
66 0.5557417273E-16
|
|
67 0.8939037191E+00
|
|
68 -0.3718215435E-14
|
|
69 -0.4649698224E-15
|
|
70 0.5866752476E-15
|
|
71 0.6269032202E-15
|
|
72 -0.1213578487E-14
|
|
73 0.1398000638E-01
|
|
74 -0.4571468688E-02
|
|
75 0.9786907121E-15
|
|
76 0.7252814684E-15
|
|
77 0.1950797294E-14
|
|
78 -0.3965834979E-14
|
|
79 -0.7749169286E+00
|
|
80 -0.4414239836E-15
|
|
81 -0.8385082126E-15
|
|
82 0.8939037191E+00
|
|
83 -0.1316049820E-14
|
|
84 0.2928853135E-14
|
|
85 0.1499471963E-14
|
|
86 -0.5471760730E-15
|
|
87 -0.9522958960E-15
|
|
88 -0.1398000638E-01
|
|
89 -0.4571468688E-02
|
|
90 -0.2367424385E-14
|
|
91 0.4170783695E-15
|
|
92 -0.2534964263E-14
|
|
93 -0.1095975261E+00
|
|
94 -0.1320149775E-14
|
|
95 -0.1225001200E-14
|
|
96 0.1742193555E-14
|
|
97 -0.2213344583E-14
|
|
98 -0.1095975261E+00
|
|
99 0.9446188211E-15
|
|
100 -0.1097759676E-14
|
|
101 0.2504727167E-14
|
|
102 0.1998232748E-14
|
|
103 -0.9733825159E-01
|
|
104 -0.1460512258E-14
|
|
105 -0.1914304410E-15
|
|
106 0.1475495766E-15
|
|
107 0.1104383273E-14
|
|
108 -0.9733825159E-01
|
|
109 0.9618875562E-15
|
|
110 -0.3247989482E-15
|
|
Sym= 1
|
|
Ene= 1.01248312860747
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.1727635972E+00
|
|
2 0.8031727492E+00
|
|
3 -0.7905028511E+00
|
|
4 0.4141278902E-10
|
|
5 -0.5276999073E+00
|
|
6 -0.3240655087E+00
|
|
7 -0.2734826972E-10
|
|
8 0.2762632786E+01
|
|
9 0.3143628517E+01
|
|
10 -0.6418631625E-01
|
|
11 -0.1964074495E+00
|
|
12 0.2605937660E+00
|
|
13 0.6692469558E-10
|
|
14 -0.6143534099E-10
|
|
15 0.5958351481E-01
|
|
16 -0.1727635972E+00
|
|
17 -0.8031727492E+00
|
|
18 0.7905028511E+00
|
|
19 -0.4141231558E-10
|
|
20 -0.5276999073E+00
|
|
21 0.3240655087E+00
|
|
22 0.2734709819E-10
|
|
23 0.2762632786E+01
|
|
24 -0.3143628517E+01
|
|
25 0.6418631625E-01
|
|
26 0.1964074495E+00
|
|
27 -0.2605937660E+00
|
|
28 0.6692438317E-10
|
|
29 0.6143469134E-10
|
|
30 0.5958351481E-01
|
|
31 0.2789875550E+00
|
|
32 0.1222412901E+01
|
|
33 -0.5426162675E+01
|
|
34 0.6101252127E-10
|
|
35 0.1929057645E+00
|
|
36 -0.4344499446E+00
|
|
37 0.3667088796E-10
|
|
38 0.1053075400E+01
|
|
39 0.1743497827E+01
|
|
40 0.7748444889E-01
|
|
41 -0.8394501809E-02
|
|
42 -0.6908993546E-01
|
|
43 0.1393144997E-09
|
|
44 0.4074031104E-10
|
|
45 0.2295397475E-01
|
|
46 -0.2789875550E+00
|
|
47 -0.1222412901E+01
|
|
48 0.5426162675E+01
|
|
49 -0.6101343726E-10
|
|
50 0.1929057645E+00
|
|
51 0.4344499446E+00
|
|
52 -0.3666953071E-10
|
|
53 0.1053075400E+01
|
|
54 -0.1743497827E+01
|
|
55 -0.7748444889E-01
|
|
56 0.8394501809E-02
|
|
57 0.6908993546E-01
|
|
58 0.1393150315E-09
|
|
59 -0.4074041340E-10
|
|
60 0.2295397475E-01
|
|
61 -0.1419867574E-01
|
|
62 0.8989485024E-01
|
|
63 0.7626613686E+00
|
|
64 0.3137012334E-10
|
|
65 -0.9425917275E-01
|
|
66 0.2826334963E+00
|
|
67 -0.8469943338E-10
|
|
68 0.3226892179E-01
|
|
69 -0.1277096470E+01
|
|
70 -0.1163056677E-01
|
|
71 -0.4010762212E-03
|
|
72 0.1203164299E-01
|
|
73 0.2967448688E-10
|
|
74 0.1528540444E-10
|
|
75 0.1697113784E-02
|
|
76 0.1419867574E-01
|
|
77 -0.8989485024E-01
|
|
78 -0.7626613686E+00
|
|
79 -0.3136984362E-10
|
|
80 -0.9425917275E-01
|
|
81 -0.2826334963E+00
|
|
82 0.8469904924E-10
|
|
83 0.3226892179E-01
|
|
84 0.1277096470E+01
|
|
85 0.1163056677E-01
|
|
86 0.4010762212E-03
|
|
87 -0.1203164299E-01
|
|
88 0.2967374939E-10
|
|
89 -0.1528573978E-10
|
|
90 0.1697113784E-02
|
|
91 -0.1854924088E+00
|
|
92 0.9930354578E-01
|
|
93 -0.2116975408E-09
|
|
94 -0.1309473021E+00
|
|
95 -0.8035594448E-02
|
|
96 0.1854924088E+00
|
|
97 -0.9930354578E-01
|
|
98 0.2116978065E-09
|
|
99 -0.1309473021E+00
|
|
100 0.8035594448E-02
|
|
101 0.4201599787E+00
|
|
102 0.2177578514E+00
|
|
103 -0.1089250662E-09
|
|
104 -0.2911378494E-01
|
|
105 -0.3198194788E-02
|
|
106 -0.4201599787E+00
|
|
107 -0.2177578514E+00
|
|
108 0.1089254841E-09
|
|
109 -0.2911378494E-01
|
|
110 0.3198194788E-02
|
|
Sym= 1
|
|
Ene= 0.721985937249130
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.1284204260E-15
|
|
2 0.4575137899E-15
|
|
3 0.2630093410E-14
|
|
4 -0.1476491307E+00
|
|
5 -0.2804259656E-15
|
|
6 0.3256618973E-15
|
|
7 0.7257131538E-01
|
|
8 -0.1245172247E-14
|
|
9 0.5479871108E-14
|
|
10 -0.1196170954E-15
|
|
11 0.2150073505E-15
|
|
12 -0.9539365225E-16
|
|
13 -0.1256269147E+00
|
|
14 0.2526632974E+00
|
|
15 0.6796056160E-15
|
|
16 -0.7857012851E-15
|
|
17 -0.1905792063E-14
|
|
18 0.4526810759E-14
|
|
19 -0.1476491307E+00
|
|
20 0.7274683358E-15
|
|
21 -0.1085819144E-15
|
|
22 0.7257131538E-01
|
|
23 0.9195317057E-15
|
|
24 0.5773409140E-14
|
|
25 0.3793057107E-15
|
|
26 -0.1110112642E-14
|
|
27 0.7308079909E-15
|
|
28 0.1256269147E+00
|
|
29 0.2526632974E+00
|
|
30 0.2598331867E-15
|
|
31 0.1304647938E-14
|
|
32 0.2733279926E-14
|
|
33 -0.1001491682E-13
|
|
34 -0.1952777986E+00
|
|
35 -0.9309285442E-15
|
|
36 0.2448871939E-14
|
|
37 0.3868948929E+00
|
|
38 0.6218898461E-14
|
|
39 -0.2029003962E-14
|
|
40 0.2653431734E-15
|
|
41 -0.4399216546E-15
|
|
42 0.1745762917E-15
|
|
43 -0.2510740361E+00
|
|
44 0.4915094522E-01
|
|
45 -0.1202340439E-14
|
|
46 0.4106271167E-15
|
|
47 0.1999230734E-14
|
|
48 -0.7467844658E-14
|
|
49 -0.1952777986E+00
|
|
50 0.1729754408E-14
|
|
51 0.3840649062E-14
|
|
52 0.3868948929E+00
|
|
53 -0.6127532298E-14
|
|
54 -0.2575096089E-14
|
|
55 -0.4296784761E-16
|
|
56 -0.1446892224E-14
|
|
57 0.1489859828E-14
|
|
58 0.2510740361E+00
|
|
59 0.4915094522E-01
|
|
60 0.9423963482E-15
|
|
61 -0.7752444538E-15
|
|
62 -0.1522729089E-14
|
|
63 0.6442340085E-14
|
|
64 0.6816616520E+00
|
|
65 -0.1168276521E-15
|
|
66 -0.7689541250E-15
|
|
67 -0.8816775023E+00
|
|
68 -0.1096029365E-14
|
|
69 0.1463076031E-14
|
|
70 0.8592275316E-15
|
|
71 0.8635943994E-15
|
|
72 -0.1722821944E-14
|
|
73 -0.6399794989E-01
|
|
74 -0.5870386713E-01
|
|
75 0.8479298906E-15
|
|
76 0.1524830174E-15
|
|
77 -0.1768929269E-15
|
|
78 0.5817967086E-15
|
|
79 0.6816616520E+00
|
|
80 0.7385968785E-15
|
|
81 0.4929968675E-15
|
|
82 -0.8816775023E+00
|
|
83 -0.4392184319E-15
|
|
84 0.1552745997E-14
|
|
85 0.1539738375E-14
|
|
86 0.3933112828E-15
|
|
87 -0.1933049665E-14
|
|
88 0.6399794989E-01
|
|
89 -0.5870386713E-01
|
|
90 -0.2068319316E-14
|
|
91 0.2666952955E-15
|
|
92 -0.1315003082E-14
|
|
93 -0.7705891465E-01
|
|
94 -0.8995173077E-15
|
|
95 -0.5008002618E-16
|
|
96 0.2831481912E-15
|
|
97 -0.2043809092E-14
|
|
98 -0.7705891465E-01
|
|
99 0.8472502045E-15
|
|
100 -0.7171241571E-16
|
|
101 0.1559697084E-14
|
|
102 0.2547505633E-14
|
|
103 -0.1365631264E+00
|
|
104 -0.5689979316E-15
|
|
105 0.6762122335E-15
|
|
106 0.3285123631E-15
|
|
107 0.2406063968E-14
|
|
108 -0.1365631264E+00
|
|
109 0.5195729631E-17
|
|
110 0.4735368438E-15
|
|
Sym= 1
|
|
Ene= 1.02556283975942
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.3575508108E+00
|
|
2 0.1565504956E+01
|
|
3 -0.3536405905E+01
|
|
4 0.6180903887E-15
|
|
5 0.1063851936E+00
|
|
6 0.7502736577E-01
|
|
7 0.1569364107E-15
|
|
8 -0.8092427124E+00
|
|
9 -0.8326012998E+00
|
|
10 -0.2956200461E-01
|
|
11 0.1249239077E+00
|
|
12 -0.9536209257E-01
|
|
13 0.1485419151E-14
|
|
14 -0.1457796053E-14
|
|
15 -0.1100586694E+00
|
|
16 0.3575508108E+00
|
|
17 0.1565504956E+01
|
|
18 -0.3536405905E+01
|
|
19 -0.9555441091E-15
|
|
20 -0.1063851936E+00
|
|
21 0.7502736577E-01
|
|
22 0.4007931410E-15
|
|
23 0.8092427124E+00
|
|
24 -0.8326012998E+00
|
|
25 -0.2956200461E-01
|
|
26 0.1249239077E+00
|
|
27 -0.9536209257E-01
|
|
28 0.1435284696E-14
|
|
29 0.1735983835E-14
|
|
30 0.1100586694E+00
|
|
31 -0.3808760608E+00
|
|
32 -0.1661252134E+01
|
|
33 0.4357671239E+01
|
|
34 0.1492312624E-14
|
|
35 -0.1302241741E+00
|
|
36 0.1633945101E+00
|
|
37 0.3426971255E-15
|
|
38 0.1584284236E+00
|
|
39 -0.7498173509E+00
|
|
40 -0.5161829842E-03
|
|
41 -0.1238639280E+00
|
|
42 0.1243801036E+00
|
|
43 0.4620606112E-14
|
|
44 0.1104155757E-14
|
|
45 0.9260519730E-01
|
|
46 -0.3808760608E+00
|
|
47 -0.1661252134E+01
|
|
48 0.4357671239E+01
|
|
49 -0.1127280139E-14
|
|
50 0.1302241741E+00
|
|
51 0.1633945101E+00
|
|
52 -0.8893199287E-15
|
|
53 -0.1584284236E+00
|
|
54 -0.7498173509E+00
|
|
55 -0.5161829843E-03
|
|
56 -0.1238639280E+00
|
|
57 0.1243801036E+00
|
|
58 0.2293078323E-14
|
|
59 -0.7355152744E-15
|
|
60 -0.9260519730E-01
|
|
61 0.6247103308E-02
|
|
62 0.3481650579E-01
|
|
63 -0.5477431564E+00
|
|
64 0.1024600144E-14
|
|
65 0.2771930479E+00
|
|
66 0.1853805575E+00
|
|
67 -0.1742463109E-14
|
|
68 -0.6356223369E+00
|
|
69 -0.6379502526E-01
|
|
70 0.9524333431E-01
|
|
71 -0.3983912712E-01
|
|
72 -0.5540423562E-01
|
|
73 0.5567700655E-15
|
|
74 0.1918756115E-15
|
|
75 -0.3072068641E-01
|
|
76 0.6247103308E-02
|
|
77 0.3481650579E-01
|
|
78 -0.5477431564E+00
|
|
79 -0.1337492788E-14
|
|
80 -0.2771930479E+00
|
|
81 0.1853805575E+00
|
|
82 0.2065460545E-14
|
|
83 0.6356223369E+00
|
|
84 -0.6379502526E-01
|
|
85 0.9524333431E-01
|
|
86 -0.3983912712E-01
|
|
87 -0.5540423562E-01
|
|
88 0.5841847454E-15
|
|
89 -0.5035994769E-15
|
|
90 0.3072068641E-01
|
|
91 -0.3519375206E+00
|
|
92 -0.3211738344E+00
|
|
93 -0.5004942708E-14
|
|
94 0.8832132415E-01
|
|
95 -0.1471962142E-01
|
|
96 -0.3519375206E+00
|
|
97 -0.3211738344E+00
|
|
98 0.5052574848E-14
|
|
99 -0.8832132415E-01
|
|
100 -0.1471962142E-01
|
|
101 0.6013883014E-01
|
|
102 0.2126974116E+00
|
|
103 -0.2572920452E-14
|
|
104 -0.4498083292E-01
|
|
105 0.6966307876E-01
|
|
106 0.6013883014E-01
|
|
107 0.2126974116E+00
|
|
108 0.2547787102E-14
|
|
109 0.4498083292E-01
|
|
110 0.6966307876E-01
|
|
Sym= 1
|
|
Ene= 1.09278259154309
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.1976509120E-11
|
|
2 -0.8806633511E-11
|
|
3 0.8388885070E-10
|
|
4 -0.5953769664E-01
|
|
5 0.2871068026E-11
|
|
6 0.6133403309E-11
|
|
7 0.3296224421E+00
|
|
8 -0.1693731765E-09
|
|
9 -0.1201380579E-09
|
|
10 0.2665286438E-11
|
|
11 0.2413406704E-11
|
|
12 -0.5078692953E-11
|
|
13 -0.1460146707E-01
|
|
14 -0.5363208348E-01
|
|
15 -0.1639692295E-10
|
|
16 0.1976437305E-11
|
|
17 0.8806068624E-11
|
|
18 -0.8389428343E-10
|
|
19 0.5953769664E-01
|
|
20 0.2872198619E-11
|
|
21 -0.6132269952E-11
|
|
22 -0.3296224421E+00
|
|
23 -0.1693715034E-09
|
|
24 0.1201381931E-09
|
|
25 -0.2664456850E-11
|
|
26 -0.2413007964E-11
|
|
27 0.5077464625E-11
|
|
28 -0.1460146707E-01
|
|
29 0.5363208348E-01
|
|
30 -0.1639755302E-10
|
|
31 -0.1464855124E-11
|
|
32 -0.6185371254E-11
|
|
33 0.9802160882E-10
|
|
34 0.1287808152E+00
|
|
35 -0.3798659764E-11
|
|
36 -0.2934335387E-10
|
|
37 -0.6129683509E+00
|
|
38 0.5695597000E-10
|
|
39 -0.8474117260E-10
|
|
40 0.3876808862E-11
|
|
41 0.1563960876E-10
|
|
42 -0.1951641783E-10
|
|
43 0.8169570192E-01
|
|
44 -0.6263592640E-02
|
|
45 0.1477272970E-10
|
|
46 0.1464880622E-11
|
|
47 0.6185405624E-11
|
|
48 -0.9802090182E-10
|
|
49 -0.1287808152E+00
|
|
50 -0.3800397297E-11
|
|
51 0.2934289276E-10
|
|
52 0.6129683509E+00
|
|
53 0.5695630240E-10
|
|
54 0.8473876596E-10
|
|
55 -0.3876587192E-11
|
|
56 -0.1564052051E-10
|
|
57 0.1951710791E-10
|
|
58 0.8169570192E-01
|
|
59 0.6263592640E-02
|
|
60 0.1477103182E-10
|
|
61 -0.4790779365E-11
|
|
62 -0.1469481258E-10
|
|
63 0.1033584789E-09
|
|
64 -0.1042301467E+01
|
|
65 0.1568625820E-10
|
|
66 -0.2059649466E-10
|
|
67 0.1778763158E+01
|
|
68 -0.1204350564E-10
|
|
69 -0.6135458349E-11
|
|
70 -0.2415217659E-11
|
|
71 -0.6770971450E-13
|
|
72 0.2482927373E-11
|
|
73 0.4056650624E-02
|
|
74 0.2651199366E-01
|
|
75 0.4794033883E-11
|
|
76 0.4790718686E-11
|
|
77 0.1469520284E-10
|
|
78 -0.1033563854E-09
|
|
79 0.1042301467E+01
|
|
80 0.1568587221E-10
|
|
81 0.2059700254E-10
|
|
82 -0.1778763158E+01
|
|
83 -0.1204332810E-10
|
|
84 0.6133900841E-11
|
|
85 0.2414441873E-11
|
|
86 0.6647863730E-13
|
|
87 -0.2480920511E-11
|
|
88 0.4056650624E-02
|
|
89 -0.2651199366E-01
|
|
90 0.4792995440E-11
|
|
91 -0.5359490579E-10
|
|
92 0.1957348561E-10
|
|
93 -0.4110731525E-01
|
|
94 -0.1103297562E-10
|
|
95 0.9790910102E-11
|
|
96 0.5359388884E-10
|
|
97 -0.1957316093E-10
|
|
98 0.4110731525E-01
|
|
99 -0.1103352876E-10
|
|
100 -0.9791514459E-11
|
|
101 -0.2672665785E-10
|
|
102 0.1133492763E-10
|
|
103 0.7466952445E-01
|
|
104 0.2016089190E-10
|
|
105 0.2103637162E-10
|
|
106 0.2673080999E-10
|
|
107 -0.1133495177E-10
|
|
108 -0.7466952445E-01
|
|
109 0.2016215385E-10
|
|
110 -0.2103501472E-10
|
|
Sym= 1
|
|
Ene= 0.393885694686058
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.8308566886E-16
|
|
2 -0.1941430940E-14
|
|
3 -0.1486648698E-14
|
|
4 -0.8774752847E-01
|
|
5 0.4409322668E-15
|
|
6 -0.2029910852E-14
|
|
7 0.6945274774E-01
|
|
8 0.2484587246E-14
|
|
9 0.2446027365E-15
|
|
10 -0.5497068216E-15
|
|
11 0.3841622098E-15
|
|
12 0.1655466056E-15
|
|
13 -0.4018248921E+00
|
|
14 -0.1559122133E+00
|
|
15 -0.1470704895E-15
|
|
16 -0.6179234378E-15
|
|
17 -0.3891873408E-14
|
|
18 0.5642812612E-14
|
|
19 -0.8774752847E-01
|
|
20 -0.2289962973E-15
|
|
21 -0.1058117018E-14
|
|
22 0.6945274774E-01
|
|
23 0.1506266411E-14
|
|
24 -0.1496757512E-14
|
|
25 -0.8342657624E-15
|
|
26 0.1206669798E-14
|
|
27 -0.3724026536E-15
|
|
28 0.4018248921E+00
|
|
29 -0.1559122133E+00
|
|
30 0.1321378243E-15
|
|
31 0.6378925996E-15
|
|
32 -0.1379250788E-16
|
|
33 0.3260179225E-14
|
|
34 0.1425031740E+00
|
|
35 -0.7660044881E-15
|
|
36 -0.1135407593E-14
|
|
37 -0.6824035964E-01
|
|
38 0.6235085016E-15
|
|
39 0.2133576410E-14
|
|
40 -0.6040753083E-15
|
|
41 0.1072741139E-14
|
|
42 -0.4686639366E-15
|
|
43 0.1172174550E-01
|
|
44 0.3334447980E+00
|
|
45 -0.5573010952E-16
|
|
46 -0.1149160316E-14
|
|
47 -0.2122903273E-14
|
|
48 0.5062473989E-14
|
|
49 0.1425031740E+00
|
|
50 0.2561271422E-16
|
|
51 -0.1231612777E-14
|
|
52 -0.6824035964E-01
|
|
53 0.1944583653E-14
|
|
54 0.7845822058E-15
|
|
55 -0.3124815667E-15
|
|
56 0.8733441824E-15
|
|
57 -0.5608610859E-15
|
|
58 -0.1172174550E-01
|
|
59 0.3334447980E+00
|
|
60 -0.6747690553E-15
|
|
61 0.5786888960E-15
|
|
62 0.2423055819E-14
|
|
63 -0.4884502128E-14
|
|
64 -0.1109097054E+00
|
|
65 -0.6624511547E-15
|
|
66 0.6045311036E-15
|
|
67 0.2393241777E-01
|
|
68 0.9604744364E-15
|
|
69 -0.4362362159E-16
|
|
70 0.1891077437E-16
|
|
71 0.3514057443E-15
|
|
72 -0.3703165623E-15
|
|
73 0.8825742979E-01
|
|
74 -0.4637068898E-01
|
|
75 -0.1488523900E-15
|
|
76 0.6940658118E-15
|
|
77 0.2616630282E-14
|
|
78 -0.3507557256E-14
|
|
79 -0.1109097054E+00
|
|
80 0.4905037391E-15
|
|
81 0.9270072692E-15
|
|
82 0.2393241777E-01
|
|
83 -0.6488563965E-15
|
|
84 -0.5686548452E-15
|
|
85 -0.5079300814E-15
|
|
86 0.6827849864E-15
|
|
87 -0.1748549530E-15
|
|
88 -0.8825742979E-01
|
|
89 -0.4637068898E-01
|
|
90 0.2226958086E-15
|
|
91 -0.1656541447E-14
|
|
92 -0.7340095397E-15
|
|
93 0.6832130778E-01
|
|
94 0.7347668999E-15
|
|
95 0.1345650032E-15
|
|
96 0.8555818342E-16
|
|
97 -0.1103815685E-15
|
|
98 0.6832130778E-01
|
|
99 -0.4561405891E-15
|
|
100 -0.2215096690E-15
|
|
101 -0.4154294782E-15
|
|
102 -0.8368012439E-15
|
|
103 -0.6559757747E-01
|
|
104 0.3388287137E-15
|
|
105 -0.5439915447E-15
|
|
106 -0.7009042358E-15
|
|
107 -0.8485678107E-15
|
|
108 -0.6559757747E-01
|
|
109 -0.3751585140E-15
|
|
110 -0.2808405582E-15
|
|
Sym= 1
|
|
Ene= 1.10933060278357
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.4464967824E-01
|
|
2 -0.1518814415E+00
|
|
3 0.1998923857E+01
|
|
4 -0.9589836789E-15
|
|
5 -0.2646263430E+00
|
|
6 0.2089249537E+00
|
|
7 -0.1764775091E-15
|
|
8 0.1792048315E+01
|
|
9 -0.7855026889E+00
|
|
10 -0.4240610642E-01
|
|
11 0.5205465495E-01
|
|
12 -0.9648742703E-02
|
|
13 -0.4150952410E-15
|
|
14 0.7367364634E-15
|
|
15 0.7293222570E-01
|
|
16 -0.4464967824E-01
|
|
17 -0.1518814415E+00
|
|
18 0.1998923857E+01
|
|
19 0.2914105575E-15
|
|
20 0.2646263430E+00
|
|
21 0.2089249537E+00
|
|
22 0.7167566173E-15
|
|
23 -0.1792048315E+01
|
|
24 -0.7855026889E+00
|
|
25 -0.4240610642E-01
|
|
26 0.5205465495E-01
|
|
27 -0.9648742703E-02
|
|
28 -0.2309061928E-15
|
|
29 0.6333603137E-15
|
|
30 -0.7293222570E-01
|
|
31 0.1628280516E+00
|
|
32 0.6828349934E+00
|
|
33 -0.1643318735E+01
|
|
34 0.1270398100E-14
|
|
35 0.1029001332E+00
|
|
36 -0.1009710005E-01
|
|
37 -0.1818749294E-14
|
|
38 -0.1095483185E+01
|
|
39 0.1190678082E+01
|
|
40 -0.3194515350E-01
|
|
41 0.3850266004E-01
|
|
42 -0.6557369285E-02
|
|
43 -0.2178341965E-15
|
|
44 -0.5958068413E-15
|
|
45 0.7967658010E-01
|
|
46 0.1628280516E+00
|
|
47 0.6828349934E+00
|
|
48 -0.1643318735E+01
|
|
49 -0.3428064932E-15
|
|
50 -0.1029001332E+00
|
|
51 -0.1009710005E-01
|
|
52 0.2439357379E-15
|
|
53 0.1095483185E+01
|
|
54 0.1190678082E+01
|
|
55 -0.3194515350E-01
|
|
56 0.3850266004E-01
|
|
57 -0.6557369285E-02
|
|
58 -0.3216788621E-14
|
|
59 0.5598901471E-15
|
|
60 -0.7967658010E-01
|
|
61 -0.4115345253E-01
|
|
62 -0.1858859940E+00
|
|
63 -0.5140308078E+00
|
|
64 -0.1520566184E-15
|
|
65 0.3436903958E+00
|
|
66 0.4987473795E+00
|
|
67 0.6903387776E-15
|
|
68 -0.6124013391E+00
|
|
69 -0.5224196374E+00
|
|
70 0.8023692046E-01
|
|
71 -0.6786158381E-01
|
|
72 -0.1237531072E-01
|
|
73 -0.2787037771E-15
|
|
74 0.5200684604E-16
|
|
75 -0.6910395154E-01
|
|
76 -0.4115345253E-01
|
|
77 -0.1858859940E+00
|
|
78 -0.5140308078E+00
|
|
79 0.4147687831E-15
|
|
80 -0.3436903958E+00
|
|
81 0.4987473795E+00
|
|
82 -0.3661893470E-15
|
|
83 0.6124013391E+00
|
|
84 -0.5224196374E+00
|
|
85 0.8023692046E-01
|
|
86 -0.6786158381E-01
|
|
87 -0.1237531072E-01
|
|
88 -0.1805743423E-16
|
|
89 -0.3006180754E-15
|
|
90 0.6910395154E-01
|
|
91 0.6596470364E+00
|
|
92 0.1799570920E+00
|
|
93 0.1748744851E-14
|
|
94 -0.9697265526E-02
|
|
95 0.3563114022E-01
|
|
96 0.6596470364E+00
|
|
97 0.1799570920E+00
|
|
98 -0.1500625862E-14
|
|
99 0.9697265526E-02
|
|
100 0.3563114022E-01
|
|
101 -0.1038113402E+01
|
|
102 -0.1637497623E+00
|
|
103 0.7111185026E-15
|
|
104 0.5542241582E-01
|
|
105 0.2381683612E-01
|
|
106 -0.1038113402E+01
|
|
107 -0.1637497623E+00
|
|
108 -0.7495933731E-15
|
|
109 -0.5542241582E-01
|
|
110 0.2381683612E-01
|
|
Sym= 1
|
|
Ene= 1.13114915792118
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.1312950047E+00
|
|
2 0.5242433688E+00
|
|
3 -0.3287397242E+01
|
|
4 -0.5882829380E-11
|
|
5 -0.4719134746E-01
|
|
6 -0.2525289268E+00
|
|
7 0.3885104223E-11
|
|
8 0.2157013787E+01
|
|
9 0.1282064653E+01
|
|
10 0.8000329902E-01
|
|
11 -0.6477150265E-01
|
|
12 -0.1523179549E-01
|
|
13 -0.9508117105E-11
|
|
14 0.8727986857E-11
|
|
15 -0.5853790590E-01
|
|
16 -0.1312950047E+00
|
|
17 -0.5242433688E+00
|
|
18 0.3287397242E+01
|
|
19 0.5883044795E-11
|
|
20 -0.4719134746E-01
|
|
21 0.2525289268E+00
|
|
22 -0.3885763117E-11
|
|
23 0.2157013787E+01
|
|
24 -0.1282064653E+01
|
|
25 -0.8000329902E-01
|
|
26 0.6477150265E-01
|
|
27 0.1523179549E-01
|
|
28 -0.9507744237E-11
|
|
29 -0.8728082864E-11
|
|
30 -0.5853790590E-01
|
|
31 -0.1185452245E+00
|
|
32 -0.5801694468E+00
|
|
33 0.5818978981E+00
|
|
34 -0.8668495380E-11
|
|
35 0.4292823868E+00
|
|
36 -0.1414675808E+00
|
|
37 -0.5207966199E-11
|
|
38 -0.2448076178E+01
|
|
39 0.1248207947E+01
|
|
40 -0.1999501720E-01
|
|
41 -0.3017235949E-01
|
|
42 0.5016737004E-01
|
|
43 -0.1979185020E-10
|
|
44 -0.5787259256E-11
|
|
45 -0.4413434466E-01
|
|
46 0.1185452245E+00
|
|
47 0.5801694468E+00
|
|
48 -0.5818978981E+00
|
|
49 0.8668445820E-11
|
|
50 0.4292823868E+00
|
|
51 0.1414675808E+00
|
|
52 0.5209215612E-11
|
|
53 -0.2448076178E+01
|
|
54 -0.1248207947E+01
|
|
55 0.1999501720E-01
|
|
56 0.3017235949E-01
|
|
57 -0.5016737004E-01
|
|
58 -0.1979167587E-10
|
|
59 0.5787997492E-11
|
|
60 -0.4413434466E-01
|
|
61 -0.3365022399E-01
|
|
62 -0.1792414322E+00
|
|
63 -0.2230920548E+00
|
|
64 -0.4456132248E-11
|
|
65 0.6704228353E+00
|
|
66 -0.7774613849E-01
|
|
67 0.1203166289E-10
|
|
68 -0.1518611639E+01
|
|
69 0.5716228810E+00
|
|
70 0.2126767468E-01
|
|
71 0.7838893591E-01
|
|
72 -0.9965661058E-01
|
|
73 -0.4215878341E-11
|
|
74 -0.2171623509E-11
|
|
75 0.2145179345E-01
|
|
76 0.3365022399E-01
|
|
77 0.1792414322E+00
|
|
78 0.2230920548E+00
|
|
79 0.4455550490E-11
|
|
80 0.6704228353E+00
|
|
81 0.7774613849E-01
|
|
82 -0.1203195214E-10
|
|
83 -0.1518611639E+01
|
|
84 -0.5716228810E+00
|
|
85 -0.2126767468E-01
|
|
86 -0.7838893591E-01
|
|
87 0.9965661058E-01
|
|
88 -0.4215632941E-11
|
|
89 0.2172034650E-11
|
|
90 0.2145179345E-01
|
|
91 0.1109176350E+01
|
|
92 0.1429650658E+00
|
|
93 0.3007504807E-10
|
|
94 0.3646115251E-01
|
|
95 -0.7174836909E-01
|
|
96 -0.1109176350E+01
|
|
97 -0.1429650658E+00
|
|
98 -0.3007512714E-10
|
|
99 0.3646115251E-01
|
|
100 0.7174836909E-01
|
|
101 0.5159936991E+00
|
|
102 0.1456235558E-01
|
|
103 0.1547448385E-10
|
|
104 0.3141933222E-01
|
|
105 0.5318010263E-01
|
|
106 -0.5159936991E+00
|
|
107 -0.1456235558E-01
|
|
108 -0.1547411407E-10
|
|
109 0.3141933222E-01
|
|
110 -0.5318010263E-01
|
|
Sym= 1
|
|
Ene= 0.657929222881449
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.9564450368E-12
|
|
2 -0.4260775403E-11
|
|
3 0.4058159755E-10
|
|
4 0.2109321122E+00
|
|
5 0.1388102600E-11
|
|
6 0.2965743049E-11
|
|
7 -0.2754270148E+00
|
|
8 -0.8191380801E-10
|
|
9 -0.5809899264E-10
|
|
10 0.1288756064E-11
|
|
11 0.1167343933E-11
|
|
12 -0.2456099906E-11
|
|
13 0.6929123756E-01
|
|
14 -0.2497775280E+00
|
|
15 -0.7929704318E-11
|
|
16 0.9563524398E-12
|
|
17 0.4260392344E-11
|
|
18 -0.4057733369E-10
|
|
19 -0.2109321122E+00
|
|
20 0.1388756030E-11
|
|
21 -0.2965527621E-11
|
|
22 0.2754270148E+00
|
|
23 -0.8191700480E-10
|
|
24 0.5809805925E-10
|
|
25 -0.1288797866E-11
|
|
26 -0.1167526351E-11
|
|
27 0.2456324126E-11
|
|
28 0.6929123756E-01
|
|
29 0.2497775280E+00
|
|
30 -0.7929752402E-11
|
|
31 -0.7082923873E-12
|
|
32 -0.2992515307E-11
|
|
33 0.4739847963E-10
|
|
34 0.2108452942E+00
|
|
35 -0.1837454316E-11
|
|
36 -0.1419145937E-10
|
|
37 -0.2513924372E+00
|
|
38 0.2754705562E-10
|
|
39 -0.4098263591E-10
|
|
40 0.1875121116E-11
|
|
41 0.7564074649E-11
|
|
42 -0.9439195867E-11
|
|
43 0.3655682869E+00
|
|
44 0.1444104280E+00
|
|
45 0.7144869440E-11
|
|
46 0.7081368235E-12
|
|
47 0.2991889867E-11
|
|
48 -0.4739947568E-10
|
|
49 -0.2108452942E+00
|
|
50 -0.1837189367E-11
|
|
51 0.1419167072E-10
|
|
52 0.2513924372E+00
|
|
53 0.2754802276E-10
|
|
54 0.4098441603E-10
|
|
55 -0.1875654675E-11
|
|
56 -0.7563902114E-11
|
|
57 0.9439556891E-11
|
|
58 0.3655682869E+00
|
|
59 -0.1444104280E+00
|
|
60 0.7144695012E-11
|
|
61 -0.2317084142E-11
|
|
62 -0.7107495522E-11
|
|
63 0.4998857730E-10
|
|
64 0.1624038168E+00
|
|
65 0.7585918040E-11
|
|
66 -0.9961402614E-11
|
|
67 -0.1909815512E+00
|
|
68 -0.5821436396E-11
|
|
69 -0.2969825606E-11
|
|
70 -0.1168038016E-11
|
|
71 -0.3294311501E-13
|
|
72 0.1200981131E-11
|
|
73 0.3461260876E-01
|
|
74 0.1595594528E-01
|
|
75 0.2318456861E-11
|
|
76 0.2317027023E-11
|
|
77 0.7107315437E-11
|
|
78 -0.4998920326E-10
|
|
79 -0.1624038168E+00
|
|
80 0.7586226516E-11
|
|
81 0.9962144879E-11
|
|
82 0.1909815512E+00
|
|
83 -0.5821484110E-11
|
|
84 0.2969219641E-11
|
|
85 0.1168006708E-11
|
|
86 0.3260472969E-13
|
|
87 -0.1200611437E-11
|
|
88 0.3461260876E-01
|
|
89 -0.1595594528E-01
|
|
90 0.2318474348E-11
|
|
91 -0.2591887622E-10
|
|
92 0.9466004314E-11
|
|
93 0.2472466311E+00
|
|
94 -0.5336624181E-11
|
|
95 0.4734862257E-11
|
|
96 0.2591976430E-10
|
|
97 -0.9466415605E-11
|
|
98 -0.2472466311E+00
|
|
99 -0.5336417545E-11
|
|
100 -0.4735345027E-11
|
|
101 -0.1292706607E-10
|
|
102 0.5482596013E-11
|
|
103 0.1816842877E+00
|
|
104 0.9750507970E-11
|
|
105 0.1017388237E-10
|
|
106 0.1292615317E-10
|
|
107 -0.5484169766E-11
|
|
108 -0.1816842877E+00
|
|
109 0.9750354643E-11
|
|
110 -0.1017443632E-10
|
|
Sym= 1
|
|
Ene= 1.18854559492977
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.3511477906E+00
|
|
2 -0.1574331800E+01
|
|
3 0.2863527307E+01
|
|
4 0.2708427937E-12
|
|
5 0.3421252205E-01
|
|
6 -0.1651902378E+00
|
|
7 -0.1787963590E-12
|
|
8 0.1479935742E+01
|
|
9 -0.7127024784E+00
|
|
10 0.2376791545E-01
|
|
11 0.4700447173E-01
|
|
12 -0.7077238706E-01
|
|
13 0.4353726072E-12
|
|
14 -0.4000115978E-12
|
|
15 0.1542348483E+00
|
|
16 0.3511477906E+00
|
|
17 0.1574331800E+01
|
|
18 -0.2863527307E+01
|
|
19 -0.2700306065E-12
|
|
20 0.3421252205E-01
|
|
21 0.1651902378E+00
|
|
22 0.1760399425E-12
|
|
23 0.1479935742E+01
|
|
24 0.7127024784E+00
|
|
25 -0.2376791545E-01
|
|
26 -0.4700447173E-01
|
|
27 0.7077238706E-01
|
|
28 0.4356271312E-12
|
|
29 0.3997129135E-12
|
|
30 0.1542348483E+00
|
|
31 0.2457862483E+00
|
|
32 0.1100013492E+01
|
|
33 -0.2345303918E+01
|
|
34 0.3957198720E-12
|
|
35 -0.8429936196E-01
|
|
36 -0.3311328137E+00
|
|
37 0.2410575225E-12
|
|
38 -0.7919751180E+00
|
|
39 0.1427878661E+01
|
|
40 -0.4131351398E-02
|
|
41 0.7228551770E-01
|
|
42 -0.6815415084E-01
|
|
43 0.9067936284E-12
|
|
44 0.2657809951E-12
|
|
45 -0.4353895747E-01
|
|
46 -0.2457862483E+00
|
|
47 -0.1100013492E+01
|
|
48 0.2345303918E+01
|
|
49 -0.3976988747E-12
|
|
50 -0.8429936196E-01
|
|
51 0.3311328137E+00
|
|
52 -0.2367582929E-12
|
|
53 -0.7919751180E+00
|
|
54 -0.1427878661E+01
|
|
55 0.4131351398E-02
|
|
56 -0.7228551770E-01
|
|
57 0.6815415084E-01
|
|
58 0.9071218350E-12
|
|
59 -0.2652984096E-12
|
|
60 -0.4353895747E-01
|
|
61 0.3170380324E-01
|
|
62 0.1220008561E+00
|
|
63 -0.4604879311E+00
|
|
64 0.2035156288E-12
|
|
65 0.2210429282E+00
|
|
66 0.3402021669E+00
|
|
67 -0.5514068380E-12
|
|
68 -0.2970607166E+00
|
|
69 -0.5237845192E+00
|
|
70 -0.1826826219E-01
|
|
71 0.1076805932E-01
|
|
72 0.7500202872E-02
|
|
73 0.1932750804E-12
|
|
74 0.9915754986E-13
|
|
75 0.4483637615E-02
|
|
76 -0.3170380324E-01
|
|
77 -0.1220008561E+00
|
|
78 0.4604879311E+00
|
|
79 -0.2052168777E-12
|
|
80 0.2210429282E+00
|
|
81 -0.3402021669E+00
|
|
82 0.5513107186E-12
|
|
83 -0.2970607166E+00
|
|
84 0.5237845192E+00
|
|
85 0.1826826219E-01
|
|
86 -0.1076805932E-01
|
|
87 -0.7500202872E-02
|
|
88 0.1929959156E-12
|
|
89 -0.9922807960E-13
|
|
90 0.4483637615E-02
|
|
91 0.7287705066E+00
|
|
92 0.1005508798E+00
|
|
93 -0.1378445337E-11
|
|
94 0.1095020595E-01
|
|
95 0.4844766668E-01
|
|
96 -0.7287705066E+00
|
|
97 -0.1005508798E+00
|
|
98 0.1377983694E-11
|
|
99 0.1095020595E-01
|
|
100 -0.4844766668E-01
|
|
101 -0.1131431068E+01
|
|
102 -0.2102470745E+00
|
|
103 -0.7093683985E-12
|
|
104 -0.1370790016E-01
|
|
105 0.2771060128E-01
|
|
106 0.1131431068E+01
|
|
107 0.2102470745E+00
|
|
108 0.7101444973E-12
|
|
109 -0.1370790016E-01
|
|
110 -0.2771060128E-01
|
|
Sym= 1
|
|
Ene= 1.13657893436199
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.1424054246E+00
|
|
2 0.6391604260E+00
|
|
3 -0.2054037736E+01
|
|
4 0.5894598802E-15
|
|
5 0.1612916303E-01
|
|
6 0.1460025196E-01
|
|
7 -0.1328953042E-14
|
|
8 0.8328026682E-01
|
|
9 -0.1246115434E+01
|
|
10 -0.1739649553E+00
|
|
11 0.1357929666E+00
|
|
12 0.3817190258E-01
|
|
13 0.4933625637E-15
|
|
14 0.3007992673E-15
|
|
15 -0.7499464088E-01
|
|
16 0.1424054246E+00
|
|
17 0.6391604260E+00
|
|
18 -0.2054037736E+01
|
|
19 -0.1620239994E-15
|
|
20 -0.1612916303E-01
|
|
21 0.1460025196E-01
|
|
22 0.5940527997E-15
|
|
23 -0.8328026682E-01
|
|
24 -0.1246115434E+01
|
|
25 -0.1739649553E+00
|
|
26 0.1357929666E+00
|
|
27 0.3817190258E-01
|
|
28 0.5659862836E-15
|
|
29 0.5222065949E-15
|
|
30 0.7499464088E-01
|
|
31 -0.1802643651E+00
|
|
32 -0.6770857665E+00
|
|
33 0.1524043633E+01
|
|
34 0.1067924867E-14
|
|
35 0.1272326468E+00
|
|
36 0.2230800441E+00
|
|
37 0.1788996171E-15
|
|
38 -0.1218578776E+01
|
|
39 -0.1655708866E+01
|
|
40 -0.1333899198E+00
|
|
41 0.2898834814E+00
|
|
42 -0.1564937261E+00
|
|
43 0.1854141595E-14
|
|
44 0.6513227735E-15
|
|
45 0.1666398631E+00
|
|
46 -0.1802643651E+00
|
|
47 -0.6770857665E+00
|
|
48 0.1524043633E+01
|
|
49 -0.8785383827E-15
|
|
50 -0.1272326468E+00
|
|
51 0.2230800441E+00
|
|
52 0.3738870523E-15
|
|
53 0.1218578776E+01
|
|
54 -0.1655708866E+01
|
|
55 -0.1333899198E+00
|
|
56 0.2898834814E+00
|
|
57 -0.1564937261E+00
|
|
58 -0.5299125569E-15
|
|
59 -0.1663535941E-15
|
|
60 -0.1666398631E+00
|
|
61 -0.1551049873E+00
|
|
62 -0.7546099052E+00
|
|
63 0.1522420409E+01
|
|
64 -0.3564308293E-15
|
|
65 -0.5799599034E+00
|
|
66 0.8829797023E-01
|
|
67 -0.2624808101E-15
|
|
68 0.1347924635E+01
|
|
69 -0.1044436102E+00
|
|
70 -0.8355455258E-01
|
|
71 0.6276694669E-01
|
|
72 0.2078761706E-01
|
|
73 0.1200900879E-15
|
|
74 -0.5747915888E-16
|
|
75 0.7970799403E-01
|
|
76 -0.1551049873E+00
|
|
77 -0.7546099052E+00
|
|
78 0.1522420409E+01
|
|
79 -0.4908456220E-16
|
|
80 0.5799599034E+00
|
|
81 0.8829797023E-01
|
|
82 0.4726369984E-15
|
|
83 -0.1347924635E+01
|
|
84 -0.1044436102E+00
|
|
85 -0.8355455258E-01
|
|
86 0.6276694669E-01
|
|
87 0.2078761706E-01
|
|
88 0.2978059146E-15
|
|
89 -0.1914163688E-15
|
|
90 -0.7970799403E-01
|
|
91 -0.1170528826E-02
|
|
92 0.3582943336E+00
|
|
93 -0.1324514905E-14
|
|
94 0.3593545992E-01
|
|
95 0.2313346195E-01
|
|
96 -0.1170528826E-02
|
|
97 0.3582943336E+00
|
|
98 0.7650594656E-15
|
|
99 -0.3593545992E-01
|
|
100 0.2313346195E-01
|
|
101 -0.6604279403E+00
|
|
102 0.1912962998E-01
|
|
103 -0.3965646178E-15
|
|
104 -0.4240991479E-01
|
|
105 0.9226458099E-01
|
|
106 -0.6604279403E+00
|
|
107 0.1912962998E-01
|
|
108 0.9592337528E-15
|
|
109 0.4240991479E-01
|
|
110 0.9226458099E-01
|
|
Sym= 1
|
|
Ene= 0.688540365689239
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.6189597223E-15
|
|
2 0.1172778194E-14
|
|
3 -0.9363060084E-14
|
|
4 -0.1682910122E+00
|
|
5 -0.3984159613E-15
|
|
6 -0.1547885525E-14
|
|
7 0.2968939907E+00
|
|
8 0.1959599460E-14
|
|
9 -0.4371649915E-14
|
|
10 0.1054974417E-15
|
|
11 -0.1728983234E-14
|
|
12 0.1623491333E-14
|
|
13 -0.1662743336E+00
|
|
14 0.1782248562E+00
|
|
15 -0.3409525435E-15
|
|
16 0.1155838489E-14
|
|
17 0.2805165437E-14
|
|
18 -0.1147340026E-13
|
|
19 -0.1682910122E+00
|
|
20 0.1039182426E-14
|
|
21 -0.1012506883E-16
|
|
22 0.2968939907E+00
|
|
23 0.3487908298E-14
|
|
24 -0.6582249746E-14
|
|
25 -0.2122473699E-15
|
|
26 0.3104064273E-15
|
|
27 -0.9816110112E-16
|
|
28 0.1662743336E+00
|
|
29 0.1782248562E+00
|
|
30 -0.5180512265E-15
|
|
31 -0.1140808923E-14
|
|
32 -0.4383925529E-14
|
|
33 0.1241140383E-13
|
|
34 0.6368735716E-01
|
|
35 0.2810102678E-14
|
|
36 -0.1885436006E-14
|
|
37 -0.3246035270E+00
|
|
38 -0.8819594314E-14
|
|
39 0.1235438159E-14
|
|
40 -0.2981274307E-15
|
|
41 -0.6501078809E-15
|
|
42 0.9482376550E-15
|
|
43 0.3504744940E+00
|
|
44 -0.2164616550E+00
|
|
45 -0.6832616158E-15
|
|
46 -0.2061681695E-14
|
|
47 -0.5708467911E-14
|
|
48 0.1917551679E-13
|
|
49 0.6368735716E-01
|
|
50 -0.2313362504E-14
|
|
51 -0.1416176876E-14
|
|
52 -0.3246035270E+00
|
|
53 0.6563047740E-14
|
|
54 -0.4312836086E-14
|
|
55 -0.8515869510E-15
|
|
56 0.1863243608E-14
|
|
57 -0.1011656879E-14
|
|
58 -0.3504744940E+00
|
|
59 -0.2164616550E+00
|
|
60 0.7714934249E-15
|
|
61 -0.1707919888E-15
|
|
62 -0.1893081198E-15
|
|
63 -0.2224912287E-14
|
|
64 0.8301849963E-01
|
|
65 -0.1504403779E-14
|
|
66 0.7240446820E-15
|
|
67 0.1000965653E+00
|
|
68 -0.1007362657E-14
|
|
69 -0.1870211978E-14
|
|
70 -0.1018740519E-14
|
|
71 -0.9650062366E-15
|
|
72 0.1983746752E-14
|
|
73 -0.7057089830E-01
|
|
74 0.1503589440E+00
|
|
75 -0.6917421166E-15
|
|
76 0.4017231263E-15
|
|
77 0.5297160126E-15
|
|
78 -0.4485781319E-14
|
|
79 0.8301849963E-01
|
|
80 0.2429149452E-14
|
|
81 0.3480301556E-15
|
|
82 0.1000965653E+00
|
|
83 -0.5297220275E-14
|
|
84 -0.7556909614E-15
|
|
85 -0.1540496495E-14
|
|
86 -0.1967844553E-15
|
|
87 0.1737280921E-14
|
|
88 0.7057089830E-01
|
|
89 0.1503589440E+00
|
|
90 0.2521930411E-14
|
|
91 -0.1065067494E-15
|
|
92 0.3214024540E-14
|
|
93 0.2453486705E+00
|
|
94 0.7497096988E-15
|
|
95 0.5456144617E-15
|
|
96 -0.2922657895E-14
|
|
97 0.2426981721E-14
|
|
98 0.2453486705E+00
|
|
99 -0.1528588055E-14
|
|
100 0.7068494985E-15
|
|
101 -0.6186206920E-15
|
|
102 -0.2586371894E-14
|
|
103 -0.2297588008E+00
|
|
104 0.7349490300E-15
|
|
105 0.6786877899E-16
|
|
106 0.2857792986E-14
|
|
107 -0.2933627979E-14
|
|
108 -0.2297588008E+00
|
|
109 -0.8461110895E-16
|
|
110 0.8319850801E-15
|
|
Sym= 1
|
|
Ene= 1.31544503309723
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.4348885396E+00
|
|
2 0.1772615916E+01
|
|
3 -0.6481721286E+01
|
|
4 0.2357433203E-10
|
|
5 -0.8976354333E-01
|
|
6 0.2087990904E+00
|
|
7 -0.1556747100E-10
|
|
8 0.3222105941E+01
|
|
9 -0.3216960087E+01
|
|
10 0.4677955831E-01
|
|
11 -0.9391828213E-01
|
|
12 0.4713872254E-01
|
|
13 0.3809867170E-10
|
|
14 -0.3497344646E-10
|
|
15 0.1321874058E+00
|
|
16 -0.4348885396E+00
|
|
17 -0.1772615916E+01
|
|
18 0.6481721286E+01
|
|
19 -0.2357372905E-10
|
|
20 -0.8976354333E-01
|
|
21 -0.2087990904E+00
|
|
22 0.1556764762E-10
|
|
23 0.3222105941E+01
|
|
24 0.3216960087E+01
|
|
25 -0.4677955831E-01
|
|
26 0.9391828213E-01
|
|
27 -0.4713872254E-01
|
|
28 0.3809845456E-10
|
|
29 0.3497345263E-10
|
|
30 0.1321874058E+00
|
|
31 0.6737270352E-01
|
|
32 0.3363873384E+00
|
|
33 0.3556241682E+01
|
|
34 0.3473360094E-10
|
|
35 -0.2265493196E+00
|
|
36 0.3819800439E-01
|
|
37 0.2087471531E-10
|
|
38 -0.7256202545E+00
|
|
39 0.1410893330E+01
|
|
40 -0.1905048118E+00
|
|
41 -0.4151876138E-01
|
|
42 0.2320235832E+00
|
|
43 0.7930843516E-10
|
|
44 0.2319239066E-10
|
|
45 0.3143913506E-01
|
|
46 -0.6737270352E-01
|
|
47 -0.3363873384E+00
|
|
48 -0.3556241682E+01
|
|
49 -0.3473380316E-10
|
|
50 -0.2265493196E+00
|
|
51 -0.3819800439E-01
|
|
52 -0.2087475662E-10
|
|
53 -0.7256202545E+00
|
|
54 -0.1410893330E+01
|
|
55 0.1905048118E+00
|
|
56 0.4151876138E-01
|
|
57 -0.2320235832E+00
|
|
58 0.7930829441E-10
|
|
59 -0.2319246037E-10
|
|
60 0.3143913506E-01
|
|
61 -0.1201077221E+00
|
|
62 -0.5449671730E+00
|
|
63 0.1221259915E+01
|
|
64 0.1785824813E-10
|
|
65 0.4093869184E+00
|
|
66 -0.1063393950E+00
|
|
67 -0.4821721067E-10
|
|
68 -0.3371298733E+01
|
|
69 0.1279398735E+01
|
|
70 -0.2469422094E-01
|
|
71 0.9163716802E-01
|
|
72 -0.6694294708E-01
|
|
73 0.1689265439E-10
|
|
74 0.8701491340E-11
|
|
75 -0.1852958954E-01
|
|
76 0.1201077221E+00
|
|
77 0.5449671730E+00
|
|
78 -0.1221259915E+01
|
|
79 -0.1785827604E-10
|
|
80 0.4093869184E+00
|
|
81 0.1063393950E+00
|
|
82 0.4821745901E-10
|
|
83 -0.3371298733E+01
|
|
84 -0.1279398735E+01
|
|
85 0.2469422094E-01
|
|
86 -0.9163716802E-01
|
|
87 0.6694294708E-01
|
|
88 0.1689267919E-10
|
|
89 -0.8701644686E-11
|
|
90 -0.1852958954E-01
|
|
91 -0.3511217134E+00
|
|
92 0.4857403320E-01
|
|
93 -0.1205138799E-09
|
|
94 0.2457052219E-01
|
|
95 -0.5835407291E-01
|
|
96 0.3511217134E+00
|
|
97 -0.4857403320E-01
|
|
98 0.1205137254E-09
|
|
99 0.2457052219E-01
|
|
100 0.5835407291E-01
|
|
101 -0.8951772984E+00
|
|
102 -0.5829728717E+00
|
|
103 -0.6200800605E-10
|
|
104 -0.1080901879E+00
|
|
105 0.9716727120E-01
|
|
106 0.8951772984E+00
|
|
107 0.5829728717E+00
|
|
108 0.6200819111E-10
|
|
109 -0.1080901879E+00
|
|
110 -0.9716727120E-01
|
|
Sym= 1
|
|
Ene= 0.588785490122913
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.3673299992E-11
|
|
2 0.1636642364E-10
|
|
3 -0.1559251604E-09
|
|
4 0.1829678321E+00
|
|
5 -0.5337704504E-11
|
|
6 -0.1139901654E-10
|
|
7 -0.3628466588E+00
|
|
8 0.3148027720E-09
|
|
9 0.2232877126E-09
|
|
10 -0.4953226199E-11
|
|
11 -0.4485362261E-11
|
|
12 0.9438588108E-11
|
|
13 -0.1466071855E+00
|
|
14 -0.2029828491E+00
|
|
15 0.3047472805E-10
|
|
16 -0.3673664069E-11
|
|
17 -0.1636736251E-10
|
|
18 0.1559335595E-09
|
|
19 -0.1829678321E+00
|
|
20 -0.5337296821E-11
|
|
21 0.1139818215E-10
|
|
22 0.3628466588E+00
|
|
23 0.3147976286E-09
|
|
24 -0.2232878719E-09
|
|
25 0.4952733879E-11
|
|
26 0.4485721658E-11
|
|
27 -0.9438455187E-11
|
|
28 -0.1466071855E+00
|
|
29 0.2029828491E+00
|
|
30 0.3047533026E-10
|
|
31 0.2721775562E-11
|
|
32 0.1149685261E-10
|
|
33 -0.1821746044E-09
|
|
34 -0.1086001612E-02
|
|
35 0.7060501695E-11
|
|
36 0.5453884346E-10
|
|
37 0.4450001574E+00
|
|
38 -0.1058649062E-09
|
|
39 0.1575023762E-09
|
|
40 -0.7206175838E-11
|
|
41 -0.2907006197E-10
|
|
42 0.3627623820E-10
|
|
43 -0.3290569149E+00
|
|
44 0.4502025813E+00
|
|
45 -0.2745461888E-10
|
|
46 -0.2721897386E-11
|
|
47 -0.1149769204E-10
|
|
48 0.1821737901E-09
|
|
49 0.1086001612E-02
|
|
50 0.7061510810E-11
|
|
51 -0.5453836823E-10
|
|
52 -0.4450001574E+00
|
|
53 -0.1058647478E-09
|
|
54 -0.1574986227E-09
|
|
55 0.7206759524E-11
|
|
56 0.2906953716E-10
|
|
57 -0.3627629707E-10
|
|
58 -0.3290569149E+00
|
|
59 -0.4502025813E+00
|
|
60 -0.2745528755E-10
|
|
61 0.8904304418E-11
|
|
62 0.2731346852E-10
|
|
63 -0.1921041368E-09
|
|
64 -0.5615947600E-01
|
|
65 -0.2915465777E-10
|
|
66 0.3828343691E-10
|
|
67 -0.5155321678E+00
|
|
68 0.2237619598E-10
|
|
69 0.1140516289E-10
|
|
70 0.4487624644E-11
|
|
71 0.1257719936E-12
|
|
72 -0.4613396638E-11
|
|
73 0.6527234144E-02
|
|
74 -0.1370014462E+00
|
|
75 -0.8909706112E-11
|
|
76 -0.8904039784E-11
|
|
77 -0.2731235983E-10
|
|
78 0.1921012762E-09
|
|
79 0.5615947600E-01
|
|
80 -0.2915380181E-10
|
|
81 -0.3828377947E-10
|
|
82 0.5155321678E+00
|
|
83 0.2237647626E-10
|
|
84 -0.1140473503E-10
|
|
85 -0.4488259189E-11
|
|
86 -0.1260014268E-12
|
|
87 0.4614260616E-11
|
|
88 0.6527234144E-02
|
|
89 0.1370014462E+00
|
|
90 -0.8909678739E-11
|
|
91 0.9961462867E-10
|
|
92 -0.3638071849E-10
|
|
93 -0.1321727156E+00
|
|
94 0.2050691329E-10
|
|
95 -0.1819935653E-10
|
|
96 -0.9961241768E-10
|
|
97 0.3637815614E-10
|
|
98 0.1321727156E+00
|
|
99 0.2050702337E-10
|
|
100 0.1819769839E-10
|
|
101 0.4967782469E-10
|
|
102 -0.2106927994E-10
|
|
103 0.1759484897E+00
|
|
104 -0.3747229886E-10
|
|
105 -0.3909872010E-10
|
|
106 -0.4968040305E-10
|
|
107 0.2106750583E-10
|
|
108 -0.1759484897E+00
|
|
109 -0.3747176998E-10
|
|
110 0.3909660674E-10
|
|
Sym= 1
|
|
Ene= 1.34716140983055
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.3663471719E+00
|
|
2 0.1365531244E+01
|
|
3 -0.8291746261E+01
|
|
4 0.5842181463E-11
|
|
5 0.3067715355E+00
|
|
6 0.8633626904E-01
|
|
7 -0.3858725673E-11
|
|
8 0.1272073178E+01
|
|
9 -0.4445253438E+01
|
|
10 0.8163423162E-01
|
|
11 -0.2802953730E-01
|
|
12 -0.5360469464E-01
|
|
13 0.9440605145E-11
|
|
14 -0.8666500151E-11
|
|
15 0.1100225009E+00
|
|
16 -0.3663471719E+00
|
|
17 -0.1365531244E+01
|
|
18 0.8291746261E+01
|
|
19 -0.5842150436E-11
|
|
20 0.3067715355E+00
|
|
21 -0.8633626904E-01
|
|
22 0.3858099662E-11
|
|
23 0.1272073178E+01
|
|
24 0.4445253438E+01
|
|
25 -0.8163423162E-01
|
|
26 0.2802953730E-01
|
|
27 0.5360469464E-01
|
|
28 0.9440811260E-11
|
|
29 0.8666342088E-11
|
|
30 0.1100225009E+00
|
|
31 -0.3281026333E+00
|
|
32 -0.1305546143E+01
|
|
33 0.4335047101E+01
|
|
34 0.8606760307E-11
|
|
35 0.1406982250E+00
|
|
36 -0.3322265182E+00
|
|
37 0.5173238306E-11
|
|
38 -0.2876083690E+01
|
|
39 -0.2481093499E+01
|
|
40 0.1342230940E-01
|
|
41 0.1087175934E+00
|
|
42 -0.1221398953E+00
|
|
43 0.1965222383E-10
|
|
44 0.5746800141E-11
|
|
45 0.2893655343E+00
|
|
46 0.3281026333E+00
|
|
47 0.1305546143E+01
|
|
48 -0.4335047101E+01
|
|
49 -0.8606777090E-11
|
|
50 0.1406982250E+00
|
|
51 0.3322265182E+00
|
|
52 -0.5173295553E-11
|
|
53 -0.2876083690E+01
|
|
54 0.2481093499E+01
|
|
55 -0.1342230940E-01
|
|
56 -0.1087175934E+00
|
|
57 0.1221398953E+00
|
|
58 0.1965240131E-10
|
|
59 -0.5747196922E-11
|
|
60 0.2893655343E+00
|
|
61 -0.1203318882E+00
|
|
62 -0.5554075974E+00
|
|
63 -0.6142388958E+00
|
|
64 0.4424897935E-11
|
|
65 -0.4397315183E+00
|
|
66 0.1537002034E+00
|
|
67 -0.1194782932E-10
|
|
68 0.2651389998E+01
|
|
69 -0.8454636315E+00
|
|
70 0.1229368996E+00
|
|
71 -0.6432630674E-01
|
|
72 -0.5861059288E-01
|
|
73 0.4185838357E-11
|
|
74 0.2156452477E-11
|
|
75 0.8813763218E-02
|
|
76 0.1203318882E+00
|
|
77 0.5554075974E+00
|
|
78 0.6142388958E+00
|
|
79 -0.4424919300E-11
|
|
80 -0.4397315183E+00
|
|
81 -0.1537002034E+00
|
|
82 0.1194813378E-10
|
|
83 0.2651389998E+01
|
|
84 0.8454636315E+00
|
|
85 -0.1229368996E+00
|
|
86 0.6432630674E-01
|
|
87 0.5861059288E-01
|
|
88 0.4186016335E-11
|
|
89 -0.2156274229E-11
|
|
90 0.8813763218E-02
|
|
91 0.5706454335E+00
|
|
92 0.5092477505E+00
|
|
93 -0.2986278476E-10
|
|
94 0.9370431599E-01
|
|
95 -0.4751513289E-01
|
|
96 -0.5706454335E+00
|
|
97 -0.5092477505E+00
|
|
98 0.2986308275E-10
|
|
99 0.9370431599E-01
|
|
100 0.4751513289E-01
|
|
101 -0.5692182472E+00
|
|
102 -0.7355176369E+00
|
|
103 -0.1536550618E-10
|
|
104 -0.1371040290E+00
|
|
105 0.1435914401E+00
|
|
106 0.5692182472E+00
|
|
107 0.7355176369E+00
|
|
108 0.1536568158E-10
|
|
109 -0.1371040290E+00
|
|
110 -0.1435914401E+00
|
|
Sym= 1
|
|
Ene= 1.42455007980543
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.2482198360E+00
|
|
2 0.9557806250E+00
|
|
3 -0.2356267065E+01
|
|
4 0.6663168072E-16
|
|
5 -0.2553211543E+00
|
|
6 0.1212798876E+00
|
|
7 -0.8777853285E-15
|
|
8 0.4186356702E+00
|
|
9 -0.1097761962E+01
|
|
10 0.2998598658E+00
|
|
11 -0.4869961858E-02
|
|
12 -0.2949899639E+00
|
|
13 0.7942090002E-16
|
|
14 -0.3101547779E-15
|
|
15 0.1737832099E+00
|
|
16 0.2482198360E+00
|
|
17 0.9557806250E+00
|
|
18 -0.2356267065E+01
|
|
19 -0.3485190581E-16
|
|
20 0.2553211543E+00
|
|
21 0.1212798876E+00
|
|
22 0.3641171781E-15
|
|
23 -0.4186356702E+00
|
|
24 -0.1097761962E+01
|
|
25 0.2998598658E+00
|
|
26 -0.4869961858E-02
|
|
27 -0.2949899639E+00
|
|
28 0.1657098096E-15
|
|
29 0.1251310424E-16
|
|
30 -0.1737832099E+00
|
|
31 -0.1073565911E-01
|
|
32 -0.6955221747E-01
|
|
33 0.8291578152E+00
|
|
34 0.2113218330E-15
|
|
35 -0.3446425365E-01
|
|
36 0.4751099760E-02
|
|
37 0.2375391556E-15
|
|
38 -0.1956204816E+01
|
|
39 -0.9787162382E+00
|
|
40 0.3321141602E+00
|
|
41 -0.2903413896E+00
|
|
42 -0.4177282047E-01
|
|
43 -0.3807780492E-15
|
|
44 -0.2372399996E-16
|
|
45 0.1048835570E+00
|
|
46 -0.1073565911E-01
|
|
47 -0.6955221747E-01
|
|
48 0.8291578152E+00
|
|
49 -0.5641367637E-17
|
|
50 0.3446425365E-01
|
|
51 0.4751099760E-02
|
|
52 -0.9419177994E-16
|
|
53 0.1956204816E+01
|
|
54 -0.9787162382E+00
|
|
55 0.3321141602E+00
|
|
56 -0.2903413896E+00
|
|
57 -0.4177282047E-01
|
|
58 0.7327772727E-15
|
|
59 0.7707880282E-16
|
|
60 -0.1048835570E+00
|
|
61 0.1095845895E+00
|
|
62 0.4399315250E+00
|
|
63 -0.3845409468E+00
|
|
64 0.3087721324E-15
|
|
65 -0.3679848284E+00
|
|
66 -0.9254978653E-01
|
|
67 -0.1411844847E-15
|
|
68 0.9184288421E+00
|
|
69 0.2950860622E+00
|
|
70 0.3072454593E-01
|
|
71 0.4534515777E-01
|
|
72 -0.7606967299E-01
|
|
73 -0.1377509265E-15
|
|
74 0.8647639904E-16
|
|
75 -0.1644117869E-01
|
|
76 0.1095845895E+00
|
|
77 0.4399315250E+00
|
|
78 -0.3845409468E+00
|
|
79 0.3358947679E-16
|
|
80 0.3679848284E+00
|
|
81 -0.9254978653E-01
|
|
82 -0.1666054891E-15
|
|
83 -0.9184288421E+00
|
|
84 0.2950860622E+00
|
|
85 0.3072454593E-01
|
|
86 0.4534515777E-01
|
|
87 -0.7606967299E-01
|
|
88 -0.1599544813E-16
|
|
89 0.1840559837E-15
|
|
90 0.1644117869E-01
|
|
91 0.1333921462E+01
|
|
92 -0.1898115229E-01
|
|
93 -0.9637331706E-17
|
|
94 0.1329459224E+00
|
|
95 -0.1716033051E-02
|
|
96 0.1333921462E+01
|
|
97 -0.1898115229E-01
|
|
98 0.1852995726E-15
|
|
99 -0.1329459224E+00
|
|
100 -0.1716033051E-02
|
|
101 0.4079467100E+00
|
|
102 -0.5486596728E+00
|
|
103 -0.9207740876E-16
|
|
104 0.2268556830E-01
|
|
105 -0.2981511306E-01
|
|
106 0.4079467100E+00
|
|
107 -0.5486596728E+00
|
|
108 0.9501393259E-16
|
|
109 -0.2268556830E-01
|
|
110 -0.2981511306E-01
|
|
Sym= 1
|
|
Ene= 1.51999355177847
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.6069626510E-01
|
|
2 -0.3029702087E+00
|
|
3 -0.3015506025E+00
|
|
4 0.2657116553E-16
|
|
5 -0.3372094913E-01
|
|
6 -0.9449956090E-01
|
|
7 0.4396704130E-15
|
|
8 0.3421514690E+00
|
|
9 -0.7389735721E+00
|
|
10 -0.1498952065E+00
|
|
11 0.2742108888E+00
|
|
12 -0.1243146198E+00
|
|
13 -0.7740157036E-15
|
|
14 0.2641588716E-14
|
|
15 0.2984956262E-01
|
|
16 -0.6069626510E-01
|
|
17 -0.3029702087E+00
|
|
18 -0.3015506025E+00
|
|
19 0.9503854868E-15
|
|
20 0.3372094913E-01
|
|
21 -0.9449956090E-01
|
|
22 -0.1583723270E-15
|
|
23 -0.3421514690E+00
|
|
24 -0.7389735721E+00
|
|
25 -0.1498952065E+00
|
|
26 0.2742108888E+00
|
|
27 -0.1243146198E+00
|
|
28 -0.3185917137E-15
|
|
29 0.1065092872E-14
|
|
30 -0.2984956262E-01
|
|
31 -0.1489184059E+00
|
|
32 -0.5557273466E+00
|
|
33 0.2798773099E+01
|
|
34 -0.8369938133E-15
|
|
35 0.1671833764E-02
|
|
36 0.9390743201E-01
|
|
37 0.9937179719E-15
|
|
38 -0.1573288652E+01
|
|
39 0.6503486027E+00
|
|
40 -0.2632450439E+00
|
|
41 0.5727368079E-01
|
|
42 0.2059711790E+00
|
|
43 0.3574543435E-14
|
|
44 0.9434561875E-15
|
|
45 -0.2270735909E+00
|
|
46 -0.1489184059E+00
|
|
47 -0.5557273466E+00
|
|
48 0.2798773099E+01
|
|
49 0.7502692998E-15
|
|
50 -0.1671833764E-02
|
|
51 0.9390743201E-01
|
|
52 0.1773257195E-14
|
|
53 0.1573288652E+01
|
|
54 0.6503486027E+00
|
|
55 -0.2632450439E+00
|
|
56 0.5727368079E-01
|
|
57 0.2059711790E+00
|
|
58 -0.6953785425E-14
|
|
59 0.1783860944E-14
|
|
60 0.2270735909E+00
|
|
61 0.4693157260E+00
|
|
62 0.1938632895E+01
|
|
63 -0.3900506042E+01
|
|
64 -0.1701630457E-14
|
|
65 -0.8834198458E-01
|
|
66 0.1447008568E+00
|
|
67 0.1253012962E-14
|
|
68 -0.2004163927E+00
|
|
69 0.8128923358E+00
|
|
70 -0.2455102131E+00
|
|
71 0.1649139924E+00
|
|
72 0.8059621672E-01
|
|
73 -0.3142756862E-15
|
|
74 -0.1607932266E-14
|
|
75 0.4147006213E-01
|
|
76 0.4693157260E+00
|
|
77 0.1938632895E+01
|
|
78 -0.3900506042E+01
|
|
79 -0.7682771150E-15
|
|
80 0.8834198458E-01
|
|
81 0.1447008568E+00
|
|
82 -0.9351958234E-15
|
|
83 0.2004163927E+00
|
|
84 0.8128923358E+00
|
|
85 -0.2455102131E+00
|
|
86 0.1649139924E+00
|
|
87 0.8059621672E-01
|
|
88 -0.6182312139E-15
|
|
89 -0.1342811725E-14
|
|
90 -0.4147006213E-01
|
|
91 0.1534695235E+00
|
|
92 0.2520520181E+00
|
|
93 0.2143479932E-15
|
|
94 0.6271157898E-01
|
|
95 0.1286768625E+00
|
|
96 0.1534695235E+00
|
|
97 0.2520520181E+00
|
|
98 -0.4928980988E-14
|
|
99 -0.6271157898E-01
|
|
100 0.1286768625E+00
|
|
101 -0.1667779704E+00
|
|
102 -0.2014910837E+00
|
|
103 0.1786049821E-14
|
|
104 0.8444202138E-01
|
|
105 0.6169976167E-01
|
|
106 -0.1667779704E+00
|
|
107 -0.2014910837E+00
|
|
108 -0.8401887069E-15
|
|
109 -0.8444202138E-01
|
|
110 0.6169976167E-01
|
|
Sym= 1
|
|
Ene= 0.583007156957278
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.8667292622E-16
|
|
2 -0.2461187573E-14
|
|
3 -0.5262576452E-14
|
|
4 0.1650221584E+00
|
|
5 0.3721470016E-15
|
|
6 -0.1532273704E-14
|
|
7 0.1171985145E+00
|
|
8 -0.1379356330E-14
|
|
9 -0.3407197489E-14
|
|
10 -0.5639220417E-15
|
|
11 0.7680539780E-15
|
|
12 -0.2041288412E-15
|
|
13 0.2308056301E+00
|
|
14 0.3340157386E+00
|
|
15 -0.5719285924E-15
|
|
16 -0.2642122139E-15
|
|
17 -0.3012627710E-14
|
|
18 0.1735729245E-14
|
|
19 0.1650221584E+00
|
|
20 0.2184416853E-15
|
|
21 -0.2088180407E-14
|
|
22 0.1171985145E+00
|
|
23 0.1871276372E-15
|
|
24 0.2318006929E-14
|
|
25 -0.7884463039E-15
|
|
26 0.1345185463E-14
|
|
27 -0.5567378075E-15
|
|
28 -0.2308056301E+00
|
|
29 0.3340157386E+00
|
|
30 -0.1406681915E-15
|
|
31 -0.6986509476E-16
|
|
32 -0.1839266869E-14
|
|
33 0.9593815834E-14
|
|
34 -0.1676384945E+00
|
|
35 -0.4596969027E-15
|
|
36 -0.9251557133E-15
|
|
37 -0.1309962838E+00
|
|
38 -0.1421811691E-14
|
|
39 -0.2030872437E-14
|
|
40 -0.4137549040E-15
|
|
41 0.3431425733E-15
|
|
42 0.7061459422E-16
|
|
43 0.2078783069E+00
|
|
44 0.2941989042E+00
|
|
45 0.7765972986E-15
|
|
46 -0.5714585764E-15
|
|
47 -0.9584327771E-15
|
|
48 0.7925522581E-15
|
|
49 -0.1676384945E+00
|
|
50 -0.7971137625E-16
|
|
51 -0.1994825843E-14
|
|
52 -0.1309962838E+00
|
|
53 -0.1994927694E-15
|
|
54 0.1226611832E-14
|
|
55 -0.5242514465E-16
|
|
56 0.7495608067E-15
|
|
57 -0.6971336878E-15
|
|
58 -0.2078783069E+00
|
|
59 0.2941989042E+00
|
|
60 -0.6334687578E-15
|
|
61 0.4984584889E-15
|
|
62 0.2922808003E-14
|
|
63 -0.3604126833E-14
|
|
64 0.7111165721E-01
|
|
65 -0.8838729512E-15
|
|
66 0.1243576580E-14
|
|
67 0.5948069860E-01
|
|
68 0.8777556647E-15
|
|
69 -0.4974861567E-15
|
|
70 -0.4596630516E-15
|
|
71 0.3132835810E-16
|
|
72 0.4283346535E-15
|
|
73 0.4579818507E+00
|
|
74 0.1396214020E+00
|
|
75 0.2140402950E-15
|
|
76 0.8606317189E-15
|
|
77 0.3254938211E-14
|
|
78 -0.2990394429E-14
|
|
79 0.7111165721E-01
|
|
80 0.8453804485E-15
|
|
81 0.1518320042E-14
|
|
82 0.5948069860E-01
|
|
83 -0.1849560195E-14
|
|
84 -0.2166113157E-14
|
|
85 -0.7026970656E-15
|
|
86 0.1558930990E-15
|
|
87 0.5468039191E-15
|
|
88 -0.4579818507E+00
|
|
89 0.1396214020E+00
|
|
90 0.5830247515E-16
|
|
91 -0.1588866155E-14
|
|
92 0.1306401664E-15
|
|
93 -0.7556471894E-01
|
|
94 0.7606401312E-15
|
|
95 0.9326399725E-16
|
|
96 -0.1603820116E-14
|
|
97 0.1973943806E-15
|
|
98 -0.7556471894E-01
|
|
99 -0.6168155606E-15
|
|
100 0.7711185945E-17
|
|
101 -0.3519086414E-15
|
|
102 -0.8825343994E-16
|
|
103 -0.9920166796E-01
|
|
104 0.2994343599E-15
|
|
105 -0.2852637915E-15
|
|
106 -0.6189717551E-16
|
|
107 0.1054844798E-14
|
|
108 -0.9920166796E-01
|
|
109 -0.8163376461E-16
|
|
110 -0.8068295920E-16
|
|
Sym= 1
|
|
Ene= 1.14620536537407
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.7210862084E-12
|
|
2 0.3213044038E-11
|
|
3 -0.3061412098E-10
|
|
4 -0.2717330448E+00
|
|
5 -0.1047926419E-11
|
|
6 -0.2236896770E-11
|
|
7 -0.8181079935E+00
|
|
8 0.6180709063E-10
|
|
9 0.4383928009E-10
|
|
10 -0.9724886116E-12
|
|
11 -0.8807768411E-12
|
|
12 0.1853265383E-11
|
|
13 0.3678281766E+00
|
|
14 -0.1922141272E+00
|
|
15 0.5983847355E-11
|
|
16 -0.7208366438E-12
|
|
17 -0.3212482607E-11
|
|
18 0.3061393922E-10
|
|
19 0.2717330448E+00
|
|
20 -0.1048505509E-11
|
|
21 0.2238738577E-11
|
|
22 0.8181079935E+00
|
|
23 0.6180907407E-10
|
|
24 -0.4383864281E-10
|
|
25 0.9723570956E-12
|
|
26 0.8802584058E-12
|
|
27 -0.1852615432E-11
|
|
28 0.3678281766E+00
|
|
29 0.1922141272E+00
|
|
30 0.5983228455E-11
|
|
31 0.5343905623E-12
|
|
32 0.2257414849E-11
|
|
33 -0.3576909428E-10
|
|
34 0.3722239642E-01
|
|
35 0.1387309654E-11
|
|
36 0.1070882884E-10
|
|
37 0.5037639120E+00
|
|
38 -0.2078483509E-10
|
|
39 0.3092282726E-10
|
|
40 -0.1415119412E-11
|
|
41 -0.5706705614E-11
|
|
42 0.7121825102E-11
|
|
43 -0.1091606958E+00
|
|
44 -0.3640792765E+00
|
|
45 -0.5390675925E-11
|
|
46 -0.5346988758E-12
|
|
47 -0.2257981406E-11
|
|
48 0.3577151418E-10
|
|
49 -0.3722239642E-01
|
|
50 0.1386336170E-11
|
|
51 -0.1070653651E-10
|
|
52 -0.5037639120E+00
|
|
53 -0.2078820002E-10
|
|
54 -0.3092456114E-10
|
|
55 0.1414065263E-11
|
|
56 0.5707951579E-11
|
|
57 -0.7122016919E-11
|
|
58 -0.1091606958E+00
|
|
59 0.3640792765E+00
|
|
60 -0.5389050404E-11
|
|
61 0.1748006328E-11
|
|
62 0.5361829131E-11
|
|
63 -0.3771307355E-10
|
|
64 0.1524533683E+00
|
|
65 -0.5724505057E-11
|
|
66 0.7516918793E-11
|
|
67 -0.2329839995E+00
|
|
68 0.4392234538E-11
|
|
69 0.2237902029E-11
|
|
70 0.8807974298E-12
|
|
71 0.2510431352E-13
|
|
72 -0.9059017434E-12
|
|
73 -0.4276279340E-01
|
|
74 0.2207991204E-01
|
|
75 -0.1748901509E-11
|
|
76 -0.1748225675E-11
|
|
77 -0.5363196872E-11
|
|
78 0.3771480101E-10
|
|
79 -0.1524533683E+00
|
|
80 -0.5722778856E-11
|
|
81 -0.7516113337E-11
|
|
82 0.2329839995E+00
|
|
83 0.4390753778E-11
|
|
84 -0.2238293620E-11
|
|
85 -0.8804263316E-12
|
|
86 -0.2538139088E-13
|
|
87 0.9058077224E-12
|
|
88 -0.4276279340E-01
|
|
89 -0.2207991204E-01
|
|
90 -0.1749556477E-11
|
|
91 0.1955699715E-10
|
|
92 -0.7142457953E-11
|
|
93 -0.2485030889E+00
|
|
94 0.4026276833E-11
|
|
95 -0.3572559108E-11
|
|
96 -0.1956012443E-10
|
|
97 0.7141137148E-11
|
|
98 0.2485030889E+00
|
|
99 0.4025204967E-11
|
|
100 0.3573779918E-11
|
|
101 0.9754105577E-11
|
|
102 -0.4136621775E-11
|
|
103 0.4751499380E+00
|
|
104 -0.7356918225E-11
|
|
105 -0.7675606319E-11
|
|
106 -0.9752079122E-11
|
|
107 0.4135777368E-11
|
|
108 -0.4751499380E+00
|
|
109 -0.7357051312E-11
|
|
110 0.7675472598E-11
|
|
Sym= 1
|
|
Ene= 1.35378093451211
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.4946086124E-01
|
|
2 -0.2037543832E+00
|
|
3 0.4154150241E-01
|
|
4 0.2261004866E-15
|
|
5 -0.2925625259E+00
|
|
6 -0.1996058346E+00
|
|
7 -0.7654975766E-16
|
|
8 0.5778392786E+00
|
|
9 0.2566065758E+00
|
|
10 -0.1113695638E+00
|
|
11 -0.1779835201E+00
|
|
12 0.2893527886E+00
|
|
13 0.8737832196E-16
|
|
14 -0.7304454600E-16
|
|
15 0.2125341804E+00
|
|
16 -0.4946086124E-01
|
|
17 -0.2037543832E+00
|
|
18 0.4154150241E-01
|
|
19 0.1825734408E-16
|
|
20 0.2925625259E+00
|
|
21 -0.1996058346E+00
|
|
22 0.1048849320E-16
|
|
23 -0.5778392786E+00
|
|
24 0.2566065758E+00
|
|
25 -0.1113695638E+00
|
|
26 -0.1779835201E+00
|
|
27 0.2893527886E+00
|
|
28 0.5040594289E-16
|
|
29 -0.1125509103E-15
|
|
30 -0.2125341804E+00
|
|
31 -0.1695591657E+00
|
|
32 -0.7814962137E+00
|
|
33 0.6004199183E+00
|
|
34 0.1132697682E-15
|
|
35 0.2244690255E+00
|
|
36 0.1912778703E+00
|
|
37 0.1473216474E-16
|
|
38 -0.3954704784E+00
|
|
39 -0.6690978711E+00
|
|
40 -0.4748732911E-01
|
|
41 -0.5755828133E-01
|
|
42 0.1050454154E+00
|
|
43 -0.4555868925E-15
|
|
44 0.4779869199E-16
|
|
45 0.2996682541E+00
|
|
46 -0.1695591657E+00
|
|
47 -0.7814962137E+00
|
|
48 0.6004199183E+00
|
|
49 -0.7922660450E-16
|
|
50 -0.2244690255E+00
|
|
51 0.1912778703E+00
|
|
52 -0.4226124325E-16
|
|
53 0.3954704784E+00
|
|
54 -0.6690978711E+00
|
|
55 -0.4748732911E-01
|
|
56 -0.5755828133E-01
|
|
57 0.1050454154E+00
|
|
58 0.7294728241E-15
|
|
59 -0.1684269562E-15
|
|
60 -0.2996682541E+00
|
|
61 0.4436175843E-01
|
|
62 0.2314404647E+00
|
|
63 -0.3336824295E-01
|
|
64 -0.1362076738E-16
|
|
65 0.1890959002E+00
|
|
66 -0.3201683441E+00
|
|
67 -0.6165333410E-16
|
|
68 -0.1188102580E+00
|
|
69 0.2927125000E+00
|
|
70 -0.3776358752E-01
|
|
71 0.6509701316E-01
|
|
72 -0.2733343069E-01
|
|
73 -0.9834380276E-16
|
|
74 0.1830602042E-15
|
|
75 0.1461905355E-01
|
|
76 0.4436175843E-01
|
|
77 0.2314404647E+00
|
|
78 -0.3336824295E-01
|
|
79 -0.2223124693E-16
|
|
80 -0.1890959002E+00
|
|
81 -0.3201683441E+00
|
|
82 -0.1509757714E-15
|
|
83 0.1188102580E+00
|
|
84 0.2927125000E+00
|
|
85 -0.3776358752E-01
|
|
86 0.6509701316E-01
|
|
87 -0.2733343069E-01
|
|
88 -0.1158081468E-15
|
|
89 0.4764306549E-16
|
|
90 -0.1461905355E-01
|
|
91 0.1387425641E+00
|
|
92 -0.2485392353E-01
|
|
93 -0.1026552114E-15
|
|
94 -0.2259648464E-01
|
|
95 0.3632694553E+00
|
|
96 0.1387425641E+00
|
|
97 -0.2485392353E-01
|
|
98 0.2592749140E-15
|
|
99 0.2259648464E-01
|
|
100 0.3632694553E+00
|
|
101 -0.1552610485E-02
|
|
102 -0.5498895901E-01
|
|
103 -0.8382505322E-16
|
|
104 -0.2201812255E+00
|
|
105 -0.1607865497E+00
|
|
106 -0.1552610485E-02
|
|
107 -0.5498895901E-01
|
|
108 0.5822161988E-19
|
|
109 0.2201812255E+00
|
|
110 -0.1607865497E+00
|
|
Sym= 1
|
|
Ene= 1.50724829813719
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.5031760633E-01
|
|
2 0.3527391700E+00
|
|
3 0.1980366330E+01
|
|
4 -0.1344373641E-10
|
|
5 0.4738805506E-01
|
|
6 0.3275832989E+00
|
|
7 0.8880400790E-11
|
|
8 -0.5616133493E+00
|
|
9 0.9724280311E-01
|
|
10 -0.3205217156E-01
|
|
11 0.1135775091E+00
|
|
12 -0.8152533689E-01
|
|
13 -0.2172148081E-10
|
|
14 0.1994027778E-10
|
|
15 -0.9583652203E-01
|
|
16 -0.5031760633E-01
|
|
17 -0.3527391700E+00
|
|
18 -0.1980366330E+01
|
|
19 0.1343869226E-10
|
|
20 0.4738805506E-01
|
|
21 -0.3275832989E+00
|
|
22 -0.8873009525E-11
|
|
23 -0.5616133493E+00
|
|
24 -0.9724280311E-01
|
|
25 0.3205217156E-01
|
|
26 -0.1135775091E+00
|
|
27 0.8152533689E-01
|
|
28 -0.2172238501E-10
|
|
29 -0.1994058643E-10
|
|
30 -0.9583652203E-01
|
|
31 0.3247495937E-01
|
|
32 0.1571568863E+00
|
|
33 -0.5322241871E+00
|
|
34 -0.1980038010E-10
|
|
35 -0.6957275638E-01
|
|
36 0.1994614377E+00
|
|
37 -0.1190692519E-10
|
|
38 0.4365741798E+00
|
|
39 0.1152882634E+01
|
|
40 -0.1116531051E+00
|
|
41 0.1979629700E+00
|
|
42 -0.8630986441E-01
|
|
43 -0.4521785800E-10
|
|
44 -0.1322302265E-10
|
|
45 -0.3433492981E+00
|
|
46 -0.3247495937E-01
|
|
47 -0.1571568863E+00
|
|
48 0.5322241871E+00
|
|
49 0.1980691829E-10
|
|
50 -0.6957275638E-01
|
|
51 -0.1994614377E+00
|
|
52 0.1189738276E-10
|
|
53 0.4365741798E+00
|
|
54 -0.1152882634E+01
|
|
55 0.1116531051E+00
|
|
56 -0.1979629700E+00
|
|
57 0.8630986441E-01
|
|
58 -0.4521828431E-10
|
|
59 0.1322339029E-10
|
|
60 -0.3433492981E+00
|
|
61 0.5013258067E-02
|
|
62 -0.7530924089E-01
|
|
63 -0.7243613194E+00
|
|
64 -0.1018125005E-10
|
|
65 -0.3094441598E-01
|
|
66 0.4682275751E+00
|
|
67 0.2749104225E-10
|
|
68 -0.6312038183E-01
|
|
69 -0.4174719892E+00
|
|
70 0.1035810173E-01
|
|
71 -0.2181458821E-01
|
|
72 0.1145648648E-01
|
|
73 -0.9631403343E-11
|
|
74 -0.4961451920E-11
|
|
75 0.2153164493E-01
|
|
76 -0.5013258067E-02
|
|
77 0.7530924089E-01
|
|
78 0.7243613194E+00
|
|
79 0.1018266048E-10
|
|
80 -0.3094441598E-01
|
|
81 -0.4682275751E+00
|
|
82 -0.2749151665E-10
|
|
83 -0.6312038183E-01
|
|
84 0.4174719892E+00
|
|
85 -0.1035810173E-01
|
|
86 0.2181458821E-01
|
|
87 -0.1145648648E-01
|
|
88 -0.9631471623E-11
|
|
89 0.4961276777E-11
|
|
90 0.2153164493E-01
|
|
91 -0.3287392357E+00
|
|
92 0.8361360601E-01
|
|
93 0.6871170461E-10
|
|
94 -0.3753679387E-01
|
|
95 -0.5763438781E+00
|
|
96 0.3287392357E+00
|
|
97 -0.8361360601E-01
|
|
98 -0.6871182301E-10
|
|
99 -0.3753679387E-01
|
|
100 0.5763438781E+00
|
|
101 -0.2411419032E+00
|
|
102 0.2507176339E+00
|
|
103 0.3535437647E-10
|
|
104 0.1426794268E+00
|
|
105 0.4724849977E-01
|
|
106 0.2411419032E+00
|
|
107 -0.2507176339E+00
|
|
108 -0.3535450267E-10
|
|
109 0.1426794268E+00
|
|
110 -0.4724849977E-01
|
|
Sym= 1
|
|
Ene= 1.56813943526919
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.4984655521E-02
|
|
2 0.1064439680E+00
|
|
3 0.1596675538E+01
|
|
4 0.8764770982E-15
|
|
5 -0.9964778857E-01
|
|
6 0.5801903401E-01
|
|
7 -0.1811838242E-14
|
|
8 0.1270186896E+01
|
|
9 0.3698960033E+00
|
|
10 -0.7859435001E-01
|
|
11 -0.1427987627E+00
|
|
12 0.2213929288E+00
|
|
13 0.5545959522E-15
|
|
14 -0.5930153453E-15
|
|
15 0.8147448108E-01
|
|
16 0.4984655521E-02
|
|
17 0.1064439680E+00
|
|
18 0.1596675538E+01
|
|
19 -0.1091758926E-14
|
|
20 0.9964778857E-01
|
|
21 0.5801903401E-01
|
|
22 0.4015347105E-15
|
|
23 -0.1270186896E+01
|
|
24 0.3698960033E+00
|
|
25 -0.7859435001E-01
|
|
26 -0.1427987627E+00
|
|
27 0.2213929288E+00
|
|
28 -0.3904511071E-15
|
|
29 -0.6320269836E-15
|
|
30 -0.8147448108E-01
|
|
31 -0.5476548046E-01
|
|
32 -0.2731277219E+00
|
|
33 -0.4389882455E+00
|
|
34 -0.1085131544E-14
|
|
35 0.6908011991E-01
|
|
36 0.3354220241E+00
|
|
37 0.6771130619E-15
|
|
38 -0.6363578349E+00
|
|
39 0.1395851497E+01
|
|
40 -0.1708476558E+00
|
|
41 -0.7593609957E-02
|
|
42 0.1784410688E+00
|
|
43 0.1034160195E-15
|
|
44 -0.5939949732E-15
|
|
45 -0.2067097262E+00
|
|
46 -0.5476548046E-01
|
|
47 -0.2731277219E+00
|
|
48 -0.4389882455E+00
|
|
49 0.3198699929E-15
|
|
50 -0.6908011991E-01
|
|
51 0.3354220241E+00
|
|
52 -0.8125424191E-15
|
|
53 0.6363578349E+00
|
|
54 0.1395851497E+01
|
|
55 -0.1708476558E+00
|
|
56 -0.7593609957E-02
|
|
57 0.1784410688E+00
|
|
58 0.7910645586E-15
|
|
59 0.4372051799E-15
|
|
60 0.2067097262E+00
|
|
61 0.9714305156E-01
|
|
62 0.3222966071E+00
|
|
63 -0.1511114338E+01
|
|
64 -0.2106406408E-15
|
|
65 -0.1865091182E+00
|
|
66 0.1949425174E+00
|
|
67 0.7787372591E-15
|
|
68 -0.4061054833E-01
|
|
69 0.1528503978E+00
|
|
70 0.2758763223E-01
|
|
71 0.9962136459E-01
|
|
72 -0.1272089915E+00
|
|
73 0.4482480745E-15
|
|
74 0.4434939428E-15
|
|
75 -0.1910353149E+00
|
|
76 0.9714305156E-01
|
|
77 0.3222966071E+00
|
|
78 -0.1511114338E+01
|
|
79 0.1327484561E-14
|
|
80 0.1865091182E+00
|
|
81 0.1949425174E+00
|
|
82 -0.1141187439E-14
|
|
83 0.4061054833E-01
|
|
84 0.1528503978E+00
|
|
85 0.2758763223E-01
|
|
86 0.9962136459E-01
|
|
87 -0.1272089915E+00
|
|
88 -0.1276386604E-15
|
|
89 -0.6706370677E-15
|
|
90 0.1910353149E+00
|
|
91 0.3991576372E+00
|
|
92 -0.1125178609E+00
|
|
93 -0.7207289089E-15
|
|
94 0.3966579761E-01
|
|
95 -0.4719835364E+00
|
|
96 0.3991576372E+00
|
|
97 -0.1125178609E+00
|
|
98 0.1123021815E-14
|
|
99 -0.3966579761E-01
|
|
100 -0.4719835364E+00
|
|
101 -0.4672828248E+00
|
|
102 0.1609523759E+00
|
|
103 -0.6715049459E-15
|
|
104 -0.3141519273E+00
|
|
105 -0.2208033903E+00
|
|
106 -0.4672828248E+00
|
|
107 0.1609523759E+00
|
|
108 0.4121429082E-16
|
|
109 0.3141519273E+00
|
|
110 -0.2208033903E+00
|
|
Sym= 1
|
|
Ene= 1.35961501027833
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.1215613065E-15
|
|
2 -0.8832610405E-15
|
|
3 0.1163364189E-14
|
|
4 -0.8293548436E-02
|
|
5 0.1520000838E-15
|
|
6 -0.1423175401E-14
|
|
7 -0.1078547938E+00
|
|
8 0.1244983217E-14
|
|
9 0.6807615545E-16
|
|
10 -0.1503231074E-15
|
|
11 -0.1251205763E-14
|
|
12 0.1401535783E-14
|
|
13 -0.7679566999E-01
|
|
14 -0.4261585054E+00
|
|
15 -0.1524217780E-14
|
|
16 0.1334036042E-15
|
|
17 0.1080535846E-14
|
|
18 -0.1296805265E-14
|
|
19 -0.8293548436E-02
|
|
20 0.2620368377E-15
|
|
21 0.1852040341E-14
|
|
22 -0.1078547938E+00
|
|
23 0.1064511510E-14
|
|
24 -0.5258917335E-15
|
|
25 0.1065122431E-15
|
|
26 0.1444573541E-14
|
|
27 -0.1551093104E-14
|
|
28 0.7679566999E-01
|
|
29 -0.4261585054E+00
|
|
30 -0.1514581687E-14
|
|
31 0.3724311194E-15
|
|
32 0.9494160168E-15
|
|
33 -0.1295796722E-14
|
|
34 0.2526501417E+00
|
|
35 -0.3363793998E-15
|
|
36 0.7829628675E-15
|
|
37 0.2119478490E+00
|
|
38 -0.5318403920E-16
|
|
39 0.1870325126E-15
|
|
40 0.4852495742E-15
|
|
41 -0.1709731000E-14
|
|
42 0.1224483768E-14
|
|
43 0.1556052990E+00
|
|
44 -0.2709450186E+00
|
|
45 0.4509280499E-15
|
|
46 -0.2184197874E-15
|
|
47 0.3523514163E-16
|
|
48 -0.3413557644E-15
|
|
49 0.2526501417E+00
|
|
50 -0.1415828203E-15
|
|
51 -0.2404628949E-15
|
|
52 0.2119478490E+00
|
|
53 0.1600358947E-15
|
|
54 -0.5895689791E-15
|
|
55 -0.2462287882E-15
|
|
56 0.1722173688E-14
|
|
57 -0.1475947396E-14
|
|
58 -0.1556052990E+00
|
|
59 -0.2709450186E+00
|
|
60 0.5771059339E-15
|
|
61 0.2657280709E-15
|
|
62 0.4163442147E-15
|
|
63 -0.2364274658E-14
|
|
64 0.1767758970E+00
|
|
65 0.5212765121E-15
|
|
66 -0.6624745490E-15
|
|
67 -0.1915563284E+00
|
|
68 -0.1050588757E-14
|
|
69 0.9645416793E-15
|
|
70 0.9913267223E-15
|
|
71 -0.1162139166E-14
|
|
72 0.1708124687E-15
|
|
73 0.9076763825E-01
|
|
74 0.1698882624E+00
|
|
75 0.1625126268E-14
|
|
76 -0.4815754164E-15
|
|
77 -0.1352371235E-14
|
|
78 0.3034616858E-14
|
|
79 0.1767758970E+00
|
|
80 0.3552410887E-15
|
|
81 0.4654394078E-16
|
|
82 -0.1915563284E+00
|
|
83 -0.5669800544E-15
|
|
84 -0.7423911009E-15
|
|
85 -0.6817869529E-15
|
|
86 0.1233360939E-14
|
|
87 -0.5515739872E-15
|
|
88 -0.9076763825E-01
|
|
89 0.1698882624E+00
|
|
90 0.1298801898E-14
|
|
91 0.8292706648E-15
|
|
92 -0.3875931920E-15
|
|
93 -0.5777509678E+00
|
|
94 -0.6192200265E-17
|
|
95 -0.7027727914E-16
|
|
96 -0.5791339171E-15
|
|
97 0.8134245985E-15
|
|
98 -0.5777509678E+00
|
|
99 -0.9806834589E-16
|
|
100 0.1259646818E-15
|
|
101 -0.3670438227E-14
|
|
102 0.8949395143E-15
|
|
103 -0.3391122456E+00
|
|
104 0.7068084631E-15
|
|
105 -0.1237040629E-14
|
|
106 0.3184560363E-14
|
|
107 -0.6840959245E-15
|
|
108 -0.3391122456E+00
|
|
109 0.8130087119E-15
|
|
110 0.1077284724E-14
|
|
Sym= 1
|
|
Ene= 1.52665085171592
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.2326175102E+00
|
|
2 -0.9444741061E+00
|
|
3 0.2890774612E+00
|
|
4 0.1738419438E-14
|
|
5 0.3713495445E+00
|
|
6 -0.1030280679E+00
|
|
7 -0.1827438218E-14
|
|
8 -0.1271919073E+01
|
|
9 0.7238370843E+00
|
|
10 -0.2050274591E+00
|
|
11 0.2633695397E+00
|
|
12 -0.5834194234E-01
|
|
13 0.1156253171E-15
|
|
14 -0.3444861480E-16
|
|
15 0.3526953956E+00
|
|
16 -0.2326175102E+00
|
|
17 -0.9444741061E+00
|
|
18 0.2890774612E+00
|
|
19 -0.6606945150E-15
|
|
20 -0.3713495445E+00
|
|
21 -0.1030280679E+00
|
|
22 0.4723595298E-15
|
|
23 0.1271919073E+01
|
|
24 0.7238370843E+00
|
|
25 -0.2050274591E+00
|
|
26 0.2633695397E+00
|
|
27 -0.5834194234E-01
|
|
28 0.2603133524E-15
|
|
29 -0.2420483760E-15
|
|
30 -0.3526953956E+00
|
|
31 -0.1005221849E+00
|
|
32 -0.3883417212E+00
|
|
33 -0.2789734386E+00
|
|
34 -0.1778660396E-15
|
|
35 -0.4268001611E-02
|
|
36 0.3111517489E+00
|
|
37 0.1213845684E-14
|
|
38 0.8958384073E+00
|
|
39 -0.9619756255E+00
|
|
40 -0.2024233984E+00
|
|
41 -0.8144745321E-01
|
|
42 0.2838709053E+00
|
|
43 0.5562542961E-15
|
|
44 0.1971417083E-15
|
|
45 0.2363576593E-01
|
|
46 -0.1005221849E+00
|
|
47 -0.3883417212E+00
|
|
48 -0.2789734386E+00
|
|
49 -0.2043543937E-15
|
|
50 0.4268001611E-02
|
|
51 0.3111517489E+00
|
|
52 -0.4209154295E-15
|
|
53 -0.8958384073E+00
|
|
54 -0.9619756255E+00
|
|
55 -0.2024233984E+00
|
|
56 -0.8144745321E-01
|
|
57 0.2838709053E+00
|
|
58 0.3733088991E-15
|
|
59 -0.4887756759E-15
|
|
60 -0.2363576593E-01
|
|
61 -0.3170305129E+00
|
|
62 -0.1387433047E+01
|
|
63 0.2251712434E+01
|
|
64 -0.6302251723E-15
|
|
65 -0.1552316594E+00
|
|
66 0.2055820179E+00
|
|
67 -0.6312220583E-16
|
|
68 0.2950898388E+00
|
|
69 -0.5000703214E+00
|
|
70 0.6183294642E-01
|
|
71 0.1257011755E-03
|
|
72 -0.6195867026E-01
|
|
73 0.4093352199E-15
|
|
74 0.9621877670E-16
|
|
75 -0.4415675986E-01
|
|
76 -0.3170305129E+00
|
|
77 -0.1387433047E+01
|
|
78 0.2251712434E+01
|
|
79 0.5803653074E-15
|
|
80 0.1552316594E+00
|
|
81 0.2055820179E+00
|
|
82 0.3919324735E-15
|
|
83 -0.2950898388E+00
|
|
84 -0.5000703214E+00
|
|
85 0.6183294642E-01
|
|
86 0.1257011755E-03
|
|
87 -0.6195867026E-01
|
|
88 0.1770045109E-15
|
|
89 -0.2627740475E-16
|
|
90 0.4415675986E-01
|
|
91 -0.1057214056E+00
|
|
92 -0.2481286135E+00
|
|
93 -0.8448841396E-15
|
|
94 0.5918386414E-01
|
|
95 -0.2111260700E-01
|
|
96 -0.1057214056E+00
|
|
97 -0.2481286135E+00
|
|
98 0.1064801674E-14
|
|
99 -0.5918386414E-01
|
|
100 -0.2111260700E-01
|
|
101 0.8436536069E+00
|
|
102 -0.1730596522E+00
|
|
103 -0.4036055730E-15
|
|
104 0.2595090588E+00
|
|
105 -0.8992583143E-01
|
|
106 0.8436536069E+00
|
|
107 -0.1730596522E+00
|
|
108 0.4442649144E-15
|
|
109 -0.2595090588E+00
|
|
110 -0.8992583143E-01
|
|
Sym= 1
|
|
Ene= 1.82226276175740
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.7772024277E-01
|
|
2 -0.3691571743E+00
|
|
3 -0.1571050476E+01
|
|
4 0.4313146409E-11
|
|
5 0.2443176187E+00
|
|
6 0.2211477942E-01
|
|
7 -0.2848431353E-11
|
|
8 0.1199131281E+01
|
|
9 0.8213598329E-01
|
|
10 -0.1902439622E+00
|
|
11 0.1856679663E-02
|
|
12 0.1883872825E+00
|
|
13 0.6970124771E-11
|
|
14 -0.6398451396E-11
|
|
15 -0.6936962902E-01
|
|
16 0.7772024277E-01
|
|
17 0.3691571743E+00
|
|
18 0.1571050476E+01
|
|
19 -0.4312777734E-11
|
|
20 0.2443176187E+00
|
|
21 -0.2211477942E-01
|
|
22 0.2847905012E-11
|
|
23 0.1199131281E+01
|
|
24 -0.8213598329E-01
|
|
25 0.1902439622E+00
|
|
26 -0.1856679663E-02
|
|
27 -0.1883872825E+00
|
|
28 0.6970149151E-11
|
|
29 0.6398307352E-11
|
|
30 -0.6936962902E-01
|
|
31 -0.3300151632E+00
|
|
32 -0.1355170043E+01
|
|
33 0.2386628960E+01
|
|
34 0.6354211135E-11
|
|
35 0.1160313110E+00
|
|
36 0.2810076065E+00
|
|
37 0.3819524058E-11
|
|
38 -0.1400184227E+01
|
|
39 0.3611124052E+00
|
|
40 -0.4299102524E+00
|
|
41 0.4147617095E+00
|
|
42 0.1514675985E-01
|
|
43 0.1450946781E-10
|
|
44 0.4242986317E-11
|
|
45 -0.6156071383E-01
|
|
46 0.3300151632E+00
|
|
47 0.1355170043E+01
|
|
48 -0.2386628960E+01
|
|
49 -0.6354516253E-11
|
|
50 0.1160313110E+00
|
|
51 -0.2810076065E+00
|
|
52 -0.3818918488E-11
|
|
53 -0.1400184227E+01
|
|
54 -0.3611124052E+00
|
|
55 0.4299102524E+00
|
|
56 -0.4147617095E+00
|
|
57 -0.1514675985E-01
|
|
58 0.1450925916E-10
|
|
59 -0.4243163913E-11
|
|
60 -0.6156071383E-01
|
|
61 0.2111657400E+00
|
|
62 0.8364617293E+00
|
|
63 -0.2497628660E+01
|
|
64 0.3267096195E-11
|
|
65 0.1992220121E+00
|
|
66 0.1687648208E+00
|
|
67 -0.8821523800E-11
|
|
68 -0.1063610018E+00
|
|
69 0.4063665301E+00
|
|
70 -0.7318302934E-01
|
|
71 0.1941695042E-01
|
|
72 0.5376607892E-01
|
|
73 0.3090465131E-11
|
|
74 0.1591951594E-11
|
|
75 0.7495523645E-01
|
|
76 -0.2111657400E+00
|
|
77 -0.8364617293E+00
|
|
78 0.2497628660E+01
|
|
79 -0.3266966694E-11
|
|
80 0.1992220121E+00
|
|
81 -0.1687648208E+00
|
|
82 0.8821376462E-11
|
|
83 -0.1063610018E+00
|
|
84 -0.4063665301E+00
|
|
85 0.7318302934E-01
|
|
86 -0.1941695042E-01
|
|
87 -0.5376607892E-01
|
|
88 0.3090467388E-11
|
|
89 -0.1592014966E-11
|
|
90 0.7495523645E-01
|
|
91 -0.2727891785E+00
|
|
92 0.5343757083E+00
|
|
93 -0.2204788273E-10
|
|
94 -0.2089882235E+00
|
|
95 0.7566611910E-01
|
|
96 0.2727891785E+00
|
|
97 -0.5343757083E+00
|
|
98 0.2204786538E-10
|
|
99 -0.2089882235E+00
|
|
100 -0.7566611910E-01
|
|
101 -0.1541538329E+00
|
|
102 0.3128137179E-01
|
|
103 -0.1134438352E-10
|
|
104 -0.3906496331E+00
|
|
105 -0.9472938757E-01
|
|
106 0.1541538329E+00
|
|
107 -0.3128137179E-01
|
|
108 0.1134429608E-10
|
|
109 -0.3906496331E+00
|
|
110 0.9472938757E-01
|
|
Sym= 1
|
|
Ene= 1.51618056946052
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.2510383309E+00
|
|
2 -0.1090031419E+01
|
|
3 0.7339638571E+00
|
|
4 0.6816814002E-15
|
|
5 -0.8986717631E-01
|
|
6 -0.2920739110E+00
|
|
7 -0.3199037850E-15
|
|
8 -0.1886235915E+00
|
|
9 0.1428664411E+00
|
|
10 -0.2572885413E+00
|
|
11 0.4949067097E-01
|
|
12 0.2077979520E+00
|
|
13 -0.3496899700E-15
|
|
14 -0.1082582701E-15
|
|
15 -0.2171652518E+00
|
|
16 -0.2510383309E+00
|
|
17 -0.1090031419E+01
|
|
18 0.7339638571E+00
|
|
19 -0.1291792342E-14
|
|
20 0.8986717631E-01
|
|
21 -0.2920739110E+00
|
|
22 0.1569078003E-14
|
|
23 0.1886235915E+00
|
|
24 0.1428664411E+00
|
|
25 -0.2572885413E+00
|
|
26 0.4949067097E-01
|
|
27 0.2077979520E+00
|
|
28 -0.9717810950E-15
|
|
29 -0.4875864410E-16
|
|
30 0.2171652518E+00
|
|
31 0.7176224450E-01
|
|
32 0.2983928266E+00
|
|
33 -0.5000083613E+00
|
|
34 0.1413196061E-14
|
|
35 0.5240145872E-01
|
|
36 -0.3243201418E+00
|
|
37 -0.1864932170E-14
|
|
38 -0.2500914920E+00
|
|
39 -0.1402004050E+00
|
|
40 0.1092637873E+00
|
|
41 -0.2242664459E+00
|
|
42 0.1150027557E+00
|
|
43 -0.3739913313E-15
|
|
44 -0.2034386036E-15
|
|
45 0.1295197308E+00
|
|
46 0.7176224450E-01
|
|
47 0.2983928266E+00
|
|
48 -0.5000083613E+00
|
|
49 -0.3337489678E-15
|
|
50 -0.5240145872E-01
|
|
51 -0.3243201418E+00
|
|
52 -0.3554188936E-15
|
|
53 0.2500914920E+00
|
|
54 -0.1402004050E+00
|
|
55 0.1092637873E+00
|
|
56 -0.2242664459E+00
|
|
57 0.1150027557E+00
|
|
58 -0.5021213436E-15
|
|
59 -0.2040924676E-16
|
|
60 -0.1295197308E+00
|
|
61 0.2590288447E-01
|
|
62 0.1262990763E+00
|
|
63 0.1427669778E+00
|
|
64 -0.2193804270E-14
|
|
65 -0.6676076798E-01
|
|
66 -0.3534104990E+00
|
|
67 0.2170067932E-14
|
|
68 0.2670322477E+00
|
|
69 0.2619083490E+00
|
|
70 0.1674853426E+00
|
|
71 0.8853378303E-01
|
|
72 -0.2560191249E+00
|
|
73 0.1237161651E-15
|
|
74 -0.1006309612E-15
|
|
75 -0.2537715781E+00
|
|
76 0.2590288447E-01
|
|
77 0.1262990763E+00
|
|
78 0.1427669778E+00
|
|
79 -0.1504544606E-15
|
|
80 0.6676076798E-01
|
|
81 -0.3534104990E+00
|
|
82 -0.6884022279E-16
|
|
83 -0.2670322477E+00
|
|
84 0.2619083490E+00
|
|
85 0.1674853426E+00
|
|
86 0.8853378303E-01
|
|
87 -0.2560191249E+00
|
|
88 -0.1603896654E-15
|
|
89 -0.4415342573E-15
|
|
90 0.2537715781E+00
|
|
91 0.4504719479E+00
|
|
92 -0.1577445989E+00
|
|
93 0.2619939527E-15
|
|
94 0.9695976307E-01
|
|
95 -0.1530989757E-02
|
|
96 0.4504719479E+00
|
|
97 -0.1577445989E+00
|
|
98 -0.1450644918E-15
|
|
99 -0.9695976307E-01
|
|
100 -0.1530989757E-02
|
|
101 -0.3592126122E+00
|
|
102 0.2971660559E+00
|
|
103 0.5217535905E-15
|
|
104 0.1491518262E+00
|
|
105 0.3231770072E+00
|
|
106 -0.3592126122E+00
|
|
107 0.2971660559E+00
|
|
108 -0.1489224835E-14
|
|
109 -0.1491518262E+00
|
|
110 0.3231770072E+00
|
|
Sym= 1
|
|
Ene= 1.35125048512773
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.7318568724E-16
|
|
2 0.1105914401E-14
|
|
3 0.1998918150E-15
|
|
4 -0.3262231920E+00
|
|
5 -0.2015053164E-15
|
|
6 0.1818618179E-15
|
|
7 -0.5776152422E-01
|
|
8 0.5467087689E-15
|
|
9 0.4506863646E-15
|
|
10 0.2525959542E-15
|
|
11 -0.3274870564E-15
|
|
12 0.7489010746E-16
|
|
13 -0.3600097251E+00
|
|
14 0.1712642881E+00
|
|
15 -0.7879110886E-16
|
|
16 0.4947956964E-16
|
|
17 0.7688680286E-15
|
|
18 -0.5688523648E-15
|
|
19 -0.3262231920E+00
|
|
20 -0.4925295766E-19
|
|
21 -0.5039661155E-15
|
|
22 -0.5776152422E-01
|
|
23 0.2684804133E-15
|
|
24 0.2463066385E-15
|
|
25 0.3618602800E-15
|
|
26 -0.3868773457E-15
|
|
27 0.2501657715E-16
|
|
28 0.3600097251E+00
|
|
29 0.1712642881E+00
|
|
30 0.5048639609E-16
|
|
31 -0.9876710817E-16
|
|
32 0.7452514053E-15
|
|
33 -0.2451565263E-14
|
|
34 0.6646006807E-01
|
|
35 0.1822909882E-15
|
|
36 0.8745464083E-16
|
|
37 0.1792638883E+00
|
|
38 0.2642522881E-15
|
|
39 0.2196452345E-15
|
|
40 0.5442005928E-16
|
|
41 -0.3043959391E-15
|
|
42 0.2499750627E-15
|
|
43 -0.4771901979E-01
|
|
44 -0.1936476941E+00
|
|
45 -0.1170859118E-16
|
|
46 0.3907234890E-15
|
|
47 0.2475788189E-15
|
|
48 -0.2288293552E-14
|
|
49 0.6646006807E-01
|
|
50 -0.2692719226E-15
|
|
51 0.9758944372E-16
|
|
52 0.1792638883E+00
|
|
53 0.2032476597E-14
|
|
54 -0.2974343745E-15
|
|
55 0.1513736015E-15
|
|
56 -0.7276045364E-15
|
|
57 0.5762300661E-15
|
|
58 0.4771901979E-01
|
|
59 -0.1936476941E+00
|
|
60 -0.4533792248E-15
|
|
61 0.1098696502E-15
|
|
62 0.9032680334E-16
|
|
63 -0.8159334265E-16
|
|
64 0.1772438304E+00
|
|
65 -0.1084463016E-15
|
|
66 -0.6734195320E-15
|
|
67 -0.1801924777E+00
|
|
68 0.1540063638E-15
|
|
69 0.7876627661E-15
|
|
70 0.4632220765E-15
|
|
71 -0.3100646083E-15
|
|
72 -0.1531574296E-15
|
|
73 0.1376523523E+00
|
|
74 0.2751830751E+00
|
|
75 -0.4069357097E-15
|
|
76 -0.1465942323E-15
|
|
77 -0.1936541694E-16
|
|
78 0.6185794356E-15
|
|
79 0.1772438304E+00
|
|
80 -0.9412582473E-16
|
|
81 -0.8862173893E-15
|
|
82 -0.1801924777E+00
|
|
83 0.4007742634E-15
|
|
84 0.2913312231E-15
|
|
85 0.1941200951E-15
|
|
86 -0.1646917516E-15
|
|
87 -0.2942830864E-16
|
|
88 -0.1376523523E+00
|
|
89 0.2751830751E+00
|
|
90 0.2707402864E-15
|
|
91 0.5880117412E-15
|
|
92 0.3393630692E-15
|
|
93 -0.8499292161E-01
|
|
94 -0.2691208556E-15
|
|
95 -0.2496926419E-15
|
|
96 0.2091051132E-14
|
|
97 0.8421500250E-15
|
|
98 -0.8499292161E-01
|
|
99 0.6076591282E-15
|
|
100 -0.4470872864E-15
|
|
101 0.2814648554E-16
|
|
102 -0.3578750672E-15
|
|
103 0.6538448227E+00
|
|
104 -0.1033039605E-15
|
|
105 0.1565950650E-16
|
|
106 -0.1307480374E-15
|
|
107 0.2685138484E-15
|
|
108 0.6538448227E+00
|
|
109 0.3983035372E-16
|
|
110 0.4137999296E-15
|
|
Sym= 1
|
|
Ene= 1.59501521958915
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.1132257406E-09
|
|
2 -0.1150495746E-08
|
|
3 0.1035623056E-07
|
|
4 -0.1346453034E+00
|
|
5 0.1845016173E-09
|
|
6 0.3863909035E-09
|
|
7 0.8891896479E-01
|
|
8 -0.2006212538E-07
|
|
9 -0.1373631767E-07
|
|
10 0.1232719159E-09
|
|
11 0.1461101337E-09
|
|
12 -0.2693817290E-09
|
|
13 -0.2175973302E+00
|
|
14 0.1997499541E+00
|
|
15 -0.1883084273E-08
|
|
16 0.1132250520E-09
|
|
17 0.1150513725E-08
|
|
18 -0.1035628380E-07
|
|
19 0.1346453034E+00
|
|
20 0.1845013827E-09
|
|
21 -0.3863906290E-09
|
|
22 -0.8891896479E-01
|
|
23 -0.2006212543E-07
|
|
24 0.1373631816E-07
|
|
25 -0.1232724032E-09
|
|
26 -0.1461098210E-09
|
|
27 0.2693819036E-09
|
|
28 -0.2175973302E+00
|
|
29 -0.1997499541E+00
|
|
30 -0.1883084380E-08
|
|
31 -0.1290572242E-09
|
|
32 -0.3785188581E-09
|
|
33 0.1136264615E-07
|
|
34 -0.1983794284E+00
|
|
35 -0.2196900863E-09
|
|
36 -0.3428830513E-08
|
|
37 -0.1192266329E+00
|
|
38 0.6830416378E-08
|
|
39 -0.1003009090E-07
|
|
40 0.1189692606E-09
|
|
41 0.1592226312E-08
|
|
42 -0.2506670786E-08
|
|
43 -0.4529638429E+00
|
|
44 -0.1324608470E+00
|
|
45 0.1743663649E-08
|
|
46 0.1290573162E-09
|
|
47 0.3785192216E-09
|
|
48 -0.1136259030E-07
|
|
49 0.1983794284E+00
|
|
50 -0.2196901127E-09
|
|
51 0.3428830136E-08
|
|
52 0.1192266329E+00
|
|
53 0.6830416015E-08
|
|
54 0.1003009198E-07
|
|
55 -0.1189694600E-09
|
|
56 -0.1592226308E-08
|
|
57 0.2506670982E-08
|
|
58 -0.4529638429E+00
|
|
59 0.1324608470E+00
|
|
60 0.1743653663E-08
|
|
61 -0.2872049308E-09
|
|
62 -0.1874182580E-08
|
|
63 0.1262486178E-07
|
|
64 -0.1019956590E+00
|
|
65 0.1843436311E-08
|
|
66 -0.2460809482E-08
|
|
67 0.2753888805E+00
|
|
68 -0.1404783146E-08
|
|
69 -0.8800682268E-09
|
|
70 -0.1587755436E-09
|
|
71 -0.1432328108E-11
|
|
72 0.1602078898E-09
|
|
73 -0.9648149153E-01
|
|
74 -0.4969930721E-01
|
|
75 0.2610815584E-09
|
|
76 0.2872052112E-09
|
|
77 0.1874172181E-08
|
|
78 -0.1262486125E-07
|
|
79 0.1019956590E+00
|
|
80 0.1843436155E-08
|
|
81 0.2460808661E-08
|
|
82 -0.2753888805E+00
|
|
83 -0.1404772956E-08
|
|
84 0.8800688942E-09
|
|
85 0.1587755905E-09
|
|
86 0.1432209525E-11
|
|
87 -0.1602078181E-09
|
|
88 -0.9648149153E-01
|
|
89 0.4969930721E-01
|
|
90 0.2610816663E-09
|
|
91 -0.6115843020E-08
|
|
92 0.2118147903E-08
|
|
93 0.6883075722E+00
|
|
94 -0.1350276930E-08
|
|
95 0.1161552544E-08
|
|
96 0.6115843435E-08
|
|
97 -0.2118148566E-08
|
|
98 -0.6883075722E+00
|
|
99 -0.1350276835E-08
|
|
100 -0.1161560680E-08
|
|
101 -0.3075341686E-08
|
|
102 0.1397384965E-08
|
|
103 0.3541566445E+00
|
|
104 0.2342823169E-08
|
|
105 0.2444834449E-08
|
|
106 0.3075357933E-08
|
|
107 -0.1397396378E-08
|
|
108 -0.3541566445E+00
|
|
109 0.2342823118E-08
|
|
110 -0.2444834127E-08
|
|
Sym= 1
|
|
Ene= 1.63909173594351
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.3397901962E-01
|
|
2 -0.1513918194E+00
|
|
3 0.1442355756E+01
|
|
4 0.9049955541E-09
|
|
5 0.4937351762E-01
|
|
6 0.1054321596E+00
|
|
7 -0.2959397917E-09
|
|
8 -0.2911913532E+01
|
|
9 -0.2065379116E+01
|
|
10 0.4581396087E-01
|
|
11 0.4149245266E-01
|
|
12 -0.8730641028E-01
|
|
13 0.1482180276E-08
|
|
14 -0.1345314287E-08
|
|
15 -0.2818935975E+00
|
|
16 0.3397901962E-01
|
|
17 0.1513918194E+00
|
|
18 -0.1442355756E+01
|
|
19 -0.9049959020E-09
|
|
20 0.4937351762E-01
|
|
21 -0.1054321596E+00
|
|
22 0.2959401296E-09
|
|
23 -0.2911913532E+01
|
|
24 0.2065379116E+01
|
|
25 -0.4581396087E-01
|
|
26 -0.4149245266E-01
|
|
27 0.8730641028E-01
|
|
28 0.1482180305E-08
|
|
29 0.1345314428E-08
|
|
30 -0.2818935975E+00
|
|
31 -0.2517111864E-01
|
|
32 -0.1063489170E+00
|
|
33 0.1685094346E+01
|
|
34 0.1334871121E-08
|
|
35 -0.6531524544E-01
|
|
36 -0.5044747514E+00
|
|
37 0.3968101145E-09
|
|
38 0.9792493667E+00
|
|
39 -0.1456884798E+01
|
|
40 0.6665861908E-01
|
|
41 0.2688903882E+00
|
|
42 -0.3355490109E+00
|
|
43 0.3060444818E-08
|
|
44 0.8965293407E-09
|
|
45 0.2539548287E+00
|
|
46 0.2517111864E-01
|
|
47 0.1063489170E+00
|
|
48 -0.1685094346E+01
|
|
49 -0.1334871276E-08
|
|
50 -0.6531524544E-01
|
|
51 0.5044747514E+00
|
|
52 -0.3968101443E-09
|
|
53 0.9792493667E+00
|
|
54 0.1456884798E+01
|
|
55 -0.6665861908E-01
|
|
56 -0.2688903882E+00
|
|
57 0.3355490109E+00
|
|
58 0.3060444762E-08
|
|
59 -0.8965292914E-09
|
|
60 0.2539548287E+00
|
|
61 -0.8236474898E-01
|
|
62 -0.2526436872E+00
|
|
63 0.1776929036E+01
|
|
64 0.3394622941E-09
|
|
65 0.2696730492E+00
|
|
66 -0.3541218662E+00
|
|
67 -0.1859652190E-08
|
|
68 -0.2069622115E+00
|
|
69 -0.1054996716E+00
|
|
70 -0.4151059335E-01
|
|
71 -0.1167266758E-02
|
|
72 0.4267786011E-01
|
|
73 0.3211098170E-09
|
|
74 0.1654093078E-09
|
|
75 0.8241436131E-01
|
|
76 0.8236474898E-01
|
|
77 0.2526436872E+00
|
|
78 -0.1776929036E+01
|
|
79 -0.3394620513E-09
|
|
80 0.2696730492E+00
|
|
81 0.3541218662E+00
|
|
82 0.1859652048E-08
|
|
83 -0.2069622115E+00
|
|
84 0.1054996716E+00
|
|
85 0.4151059335E-01
|
|
86 0.1167266758E-02
|
|
87 -0.4267786011E-01
|
|
88 0.3211098205E-09
|
|
89 -0.1654093134E-09
|
|
90 0.8241436131E-01
|
|
91 -0.9214148868E+00
|
|
92 0.3365024124E+00
|
|
93 -0.4650904032E-08
|
|
94 -0.1896868507E+00
|
|
95 0.1683351453E+00
|
|
96 0.9214148868E+00
|
|
97 -0.3365024124E+00
|
|
98 0.4650904130E-08
|
|
99 -0.1896868507E+00
|
|
100 -0.1683351453E+00
|
|
101 -0.4595224706E+00
|
|
102 0.1948910918E+00
|
|
103 -0.2388847129E-08
|
|
104 0.3466124773E+00
|
|
105 0.3616477366E+00
|
|
106 0.4595224706E+00
|
|
107 -0.1948910918E+00
|
|
108 0.2388847160E-08
|
|
109 0.3466124773E+00
|
|
110 -0.3616477366E+00
|
|
Sym= 1
|
|
Ene= 1.95162163877783
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.3904943896E+00
|
|
2 -0.1616623923E+01
|
|
3 0.6929985775E+01
|
|
4 0.2001091332E-10
|
|
5 0.6896729011E+00
|
|
6 0.1980221714E+00
|
|
7 -0.1321473421E-10
|
|
8 -0.3327883472E+00
|
|
9 0.4498359610E+01
|
|
10 0.1487410816E+00
|
|
11 -0.4171525194E+00
|
|
12 0.2684114372E+00
|
|
13 0.3234039457E-10
|
|
14 -0.2968758804E-10
|
|
15 -0.4144130983E-01
|
|
16 0.3904943896E+00
|
|
17 0.1616623923E+01
|
|
18 -0.6929985775E+01
|
|
19 -0.2001155704E-10
|
|
20 0.6896729011E+00
|
|
21 -0.1980221714E+00
|
|
22 0.1321612799E-10
|
|
23 -0.3327883472E+00
|
|
24 -0.4498359610E+01
|
|
25 -0.1487410816E+00
|
|
26 0.4171525194E+00
|
|
27 -0.2684114372E+00
|
|
28 0.3234000154E-10
|
|
29 0.2968746857E-10
|
|
30 -0.4144130983E-01
|
|
31 0.3101459204E+00
|
|
32 0.1093740941E+01
|
|
33 -0.7351417554E+01
|
|
34 0.2948416927E-10
|
|
35 0.8275222715E-01
|
|
36 0.9982731271E-02
|
|
37 0.1771901747E-10
|
|
38 0.3606737339E+01
|
|
39 0.1818258060E+01
|
|
40 0.2471447014E+00
|
|
41 -0.2964325173E-01
|
|
42 -0.2175014653E+00
|
|
43 0.6732151631E-10
|
|
44 0.1968690620E-10
|
|
45 0.1153144134E+00
|
|
46 -0.3101459204E+00
|
|
47 -0.1093740941E+01
|
|
48 0.7351417554E+01
|
|
49 -0.2948355976E-10
|
|
50 0.8275222715E-01
|
|
51 -0.9982731271E-02
|
|
52 -0.1772075533E-10
|
|
53 0.3606737339E+01
|
|
54 -0.1818258060E+01
|
|
55 -0.2471447014E+00
|
|
56 0.2964325173E-01
|
|
57 0.2175014653E+00
|
|
58 0.6732144125E-10
|
|
59 -0.1968687916E-10
|
|
60 0.1153144134E+00
|
|
61 -0.5071630356E+00
|
|
62 -0.1979598702E+01
|
|
63 0.6222632372E+01
|
|
64 0.1515934584E-10
|
|
65 0.1716243317E+00
|
|
66 -0.1889716343E+00
|
|
67 -0.4092939004E-10
|
|
68 -0.2042115741E+01
|
|
69 -0.9808254002E+00
|
|
70 0.1286003671E+00
|
|
71 -0.7874785888E-02
|
|
72 -0.1207255812E+00
|
|
73 0.1433937830E-10
|
|
74 0.7386573392E-11
|
|
75 -0.5368532704E-01
|
|
76 0.5071630356E+00
|
|
77 0.1979598702E+01
|
|
78 -0.6222632372E+01
|
|
79 -0.1515862599E-10
|
|
80 0.1716243317E+00
|
|
81 0.1889716343E+00
|
|
82 0.4092931838E-10
|
|
83 -0.2042115741E+01
|
|
84 0.9808254002E+00
|
|
85 -0.1286003671E+00
|
|
86 0.7874785888E-02
|
|
87 0.1207255812E+00
|
|
88 0.1433950059E-10
|
|
89 -0.7386634308E-11
|
|
90 -0.5368532704E-01
|
|
91 -0.2722837498E+00
|
|
92 -0.7567267402E+00
|
|
93 -0.1022988879E-09
|
|
94 -0.1480806057E+00
|
|
95 -0.2012839361E+00
|
|
96 0.2722837498E+00
|
|
97 0.7567267402E+00
|
|
98 0.1022992224E-09
|
|
99 -0.1480806057E+00
|
|
100 0.2012839361E+00
|
|
101 0.4072613377E+00
|
|
102 0.7115660706E+00
|
|
103 -0.5263594137E-10
|
|
104 -0.2543817863E+00
|
|
105 -0.1623492421E+00
|
|
106 -0.4072613377E+00
|
|
107 -0.7115660706E+00
|
|
108 0.5263586479E-10
|
|
109 -0.2543817863E+00
|
|
110 0.1623492421E+00
|
|
Sym= 1
|
|
Ene= 1.87666019384649
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.3613192108E-01
|
|
2 0.3183315797E+00
|
|
3 0.1291046764E+01
|
|
4 0.2708646573E-16
|
|
5 0.3273180467E+00
|
|
6 0.5417349734E+00
|
|
7 -0.3023626699E-15
|
|
8 0.6846349351E-01
|
|
9 0.4263950057E+00
|
|
10 -0.3547062613E+00
|
|
11 -0.2224045003E+00
|
|
12 0.5771107128E+00
|
|
13 0.1901078858E-15
|
|
14 -0.3710450919E-15
|
|
15 0.4299098396E+00
|
|
16 0.3613192108E-01
|
|
17 0.3183315797E+00
|
|
18 0.1291046764E+01
|
|
19 -0.1888299867E-15
|
|
20 -0.3273180467E+00
|
|
21 0.5417349734E+00
|
|
22 0.1038019334E-15
|
|
23 -0.6846349351E-01
|
|
24 0.4263950057E+00
|
|
25 -0.3547062613E+00
|
|
26 -0.2224045003E+00
|
|
27 0.5771107128E+00
|
|
28 0.1662047675E-15
|
|
29 0.5355437504E-16
|
|
30 -0.4299098396E+00
|
|
31 -0.8405877871E-01
|
|
32 -0.5539796972E+00
|
|
33 -0.8258528853E+00
|
|
34 -0.6542669427E-16
|
|
35 0.3633878349E+00
|
|
36 0.6147722259E+00
|
|
37 0.1472278274E-15
|
|
38 0.3303745312E+00
|
|
39 0.6470417551E+00
|
|
40 0.4104591434E+00
|
|
41 0.4520312049E-01
|
|
42 -0.4556626964E+00
|
|
43 -0.4061302768E-15
|
|
44 -0.1092844880E-15
|
|
45 -0.6547441645E-01
|
|
46 -0.8405877871E-01
|
|
47 -0.5539796972E+00
|
|
48 -0.8258528853E+00
|
|
49 -0.2965052432E-15
|
|
50 -0.3633878349E+00
|
|
51 0.6147722259E+00
|
|
52 -0.3448844029E-15
|
|
53 -0.3303745312E+00
|
|
54 0.6470417551E+00
|
|
55 0.4104591434E+00
|
|
56 0.4520312049E-01
|
|
57 -0.4556626964E+00
|
|
58 0.7714362884E-15
|
|
59 -0.2078286724E-15
|
|
60 0.6547441645E-01
|
|
61 0.1633209916E+00
|
|
62 0.7358027497E+00
|
|
63 -0.8616427688E+00
|
|
64 0.2857009656E-15
|
|
65 0.1786286428E+00
|
|
66 -0.2179911241E+00
|
|
67 -0.4065649423E-15
|
|
68 -0.3071159742E+00
|
|
69 0.1656128692E+00
|
|
70 -0.4216399911E-01
|
|
71 -0.3505827845E-01
|
|
72 0.7722227429E-01
|
|
73 0.6608888434E-16
|
|
74 0.2549148628E-15
|
|
75 0.3856914024E-01
|
|
76 0.1633209916E+00
|
|
77 0.7358027497E+00
|
|
78 -0.8616427688E+00
|
|
79 0.2041510941E-15
|
|
80 -0.1786286428E+00
|
|
81 -0.2179911241E+00
|
|
82 0.2786568473E-15
|
|
83 0.3071159742E+00
|
|
84 0.1656128692E+00
|
|
85 -0.4216399911E-01
|
|
86 -0.3505827845E-01
|
|
87 0.7722227429E-01
|
|
88 0.2887424950E-15
|
|
89 0.2058478230E-15
|
|
90 -0.3856914024E-01
|
|
91 -0.3014569937E-01
|
|
92 -0.1154635003E+00
|
|
93 0.1559861583E-15
|
|
94 -0.6324119409E-01
|
|
95 -0.2623236805E+00
|
|
96 -0.3014569937E-01
|
|
97 -0.1154635003E+00
|
|
98 0.9307139328E-15
|
|
99 0.6324119409E-01
|
|
100 -0.2623236805E+00
|
|
101 -0.1190129685E+00
|
|
102 0.1808501949E+00
|
|
103 -0.2060456003E-15
|
|
104 0.3783889609E+00
|
|
105 0.1496110254E+00
|
|
106 -0.1190129685E+00
|
|
107 0.1808501949E+00
|
|
108 0.3438409286E-15
|
|
109 -0.3783889609E+00
|
|
110 0.1496110254E+00
|
|
Sym= 1
|
|
Ene= 0.732794640684943
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.8513317654E-12
|
|
2 0.3792304583E-11
|
|
3 -0.3612924277E-10
|
|
4 -0.1619680476E+00
|
|
5 -0.1236628510E-11
|
|
6 -0.2641689687E-11
|
|
7 0.6161742376E-01
|
|
8 0.7294484566E-10
|
|
9 0.5173981795E-10
|
|
10 -0.1147805404E-11
|
|
11 -0.1039120780E-11
|
|
12 0.2186926102E-11
|
|
13 0.9096818041E+00
|
|
14 0.3773056229E+00
|
|
15 0.7061330647E-11
|
|
16 -0.8514280395E-12
|
|
17 -0.3793727745E-11
|
|
18 0.3613269901E-10
|
|
19 0.1619680476E+00
|
|
20 -0.1236618698E-11
|
|
21 0.2640650840E-11
|
|
22 -0.6161742376E-01
|
|
23 0.7294318256E-10
|
|
24 -0.5174062913E-10
|
|
25 0.1147388511E-11
|
|
26 0.1039082213E-11
|
|
27 -0.2186470642E-11
|
|
28 0.9096818041E+00
|
|
29 -0.3773056229E+00
|
|
30 0.7062196123E-11
|
|
31 0.6305899115E-12
|
|
32 0.2664058299E-11
|
|
33 -0.4221284043E-10
|
|
34 -0.3071095227E+00
|
|
35 0.1635568100E-11
|
|
36 0.1263718982E-10
|
|
37 -0.3595038541E-01
|
|
38 -0.2453055945E-10
|
|
39 0.3649691148E-10
|
|
40 -0.1669605388E-11
|
|
41 -0.6736078822E-11
|
|
42 0.8405684301E-11
|
|
43 0.5214801765E-01
|
|
44 0.3679028756E+00
|
|
45 -0.6361761279E-11
|
|
46 -0.6307287373E-12
|
|
47 -0.2664252431E-11
|
|
48 0.4221144057E-10
|
|
49 0.3071095227E+00
|
|
50 0.1636733483E-11
|
|
51 -0.1263778567E-10
|
|
52 0.3595038541E-01
|
|
53 -0.2452973298E-10
|
|
54 -0.3649644943E-10
|
|
55 0.1670211387E-11
|
|
56 0.6735021877E-11
|
|
57 -0.8405233354E-11
|
|
58 0.5214801765E-01
|
|
59 -0.3679028756E+00
|
|
60 -0.6362295435E-11
|
|
61 0.2063709456E-11
|
|
62 0.6330806866E-11
|
|
63 -0.4451741572E-10
|
|
64 -0.1328373175E+00
|
|
65 -0.6755692138E-11
|
|
66 0.8870078094E-11
|
|
67 0.1018134503E+00
|
|
68 0.5185847934E-11
|
|
69 0.2644320019E-11
|
|
70 0.1039972780E-11
|
|
71 0.2944468580E-13
|
|
72 -0.1069417466E-11
|
|
73 0.1143205940E+00
|
|
74 -0.2275150265E+00
|
|
75 -0.2064739481E-11
|
|
76 -0.2063631459E-11
|
|
77 -0.6329909232E-11
|
|
78 0.4451669578E-10
|
|
79 0.1328373175E+00
|
|
80 -0.6755702471E-11
|
|
81 -0.8870321777E-11
|
|
82 -0.1018134503E+00
|
|
83 0.5186224843E-11
|
|
84 -0.2644351270E-11
|
|
85 -0.1040014501E-11
|
|
86 -0.2926639518E-13
|
|
87 0.1069280897E-11
|
|
88 0.1143205940E+00
|
|
89 0.2275150265E+00
|
|
90 -0.2063922314E-11
|
|
91 0.2308248461E-10
|
|
92 -0.8429948905E-11
|
|
93 0.1178104702E+00
|
|
94 0.4751451191E-11
|
|
95 -0.4217020628E-11
|
|
96 -0.2308038669E-10
|
|
97 0.8430008454E-11
|
|
98 -0.1178104702E+00
|
|
99 0.4752295582E-11
|
|
100 0.4216786067E-11
|
|
101 0.1150986938E-10
|
|
102 -0.4881045268E-11
|
|
103 -0.7133251920E-01
|
|
104 -0.8682950815E-11
|
|
105 -0.9059807258E-11
|
|
106 -0.1151257465E-10
|
|
107 0.4880875005E-11
|
|
108 0.7133251920E-01
|
|
109 -0.8683259286E-11
|
|
110 0.9059178571E-11
|
|
Sym= 1
|
|
Ene= 1.83885810446317
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.2097467216E+00
|
|
2 -0.7140082599E+00
|
|
3 0.2414822485E+01
|
|
4 0.9454906992E-16
|
|
5 0.4622212336E+00
|
|
6 0.4930326808E+00
|
|
7 0.1473220381E-14
|
|
8 -0.1134333436E+00
|
|
9 0.9996741276E+00
|
|
10 -0.4560874236E+00
|
|
11 0.2382351706E+00
|
|
12 0.2178523096E+00
|
|
13 -0.1281392067E-14
|
|
14 0.9939588608E-15
|
|
15 0.6991699654E-01
|
|
16 -0.2097467216E+00
|
|
17 -0.7140082599E+00
|
|
18 0.2414822485E+01
|
|
19 0.1763654341E-14
|
|
20 -0.4622212336E+00
|
|
21 0.4930326808E+00
|
|
22 -0.1542115477E-14
|
|
23 0.1134333436E+00
|
|
24 0.9996741276E+00
|
|
25 -0.4560874236E+00
|
|
26 0.2382351706E+00
|
|
27 0.2178523096E+00
|
|
28 -0.7379141969E-15
|
|
29 -0.3696059009E-15
|
|
30 -0.6991699654E-01
|
|
31 0.1567945632E+00
|
|
32 0.5127377859E+00
|
|
33 -0.3018930922E+01
|
|
34 -0.9606475151E-15
|
|
35 0.3003237938E+00
|
|
36 0.3662886033E+00
|
|
37 0.1261094111E-17
|
|
38 0.7700082648E+00
|
|
39 0.3015992744E+00
|
|
40 0.4039836667E+00
|
|
41 -0.1275979880E+00
|
|
42 -0.2763859013E+00
|
|
43 -0.6034005900E-15
|
|
44 0.1718953439E-15
|
|
45 -0.5271923040E+00
|
|
46 0.1567945632E+00
|
|
47 0.5127377859E+00
|
|
48 -0.3018930922E+01
|
|
49 0.1538845255E-14
|
|
50 -0.3003237938E+00
|
|
51 0.3662886033E+00
|
|
52 0.9322016155E-15
|
|
53 -0.7700082648E+00
|
|
54 0.3015992744E+00
|
|
55 0.4039836667E+00
|
|
56 -0.1275979880E+00
|
|
57 -0.2763859013E+00
|
|
58 -0.2734890689E-14
|
|
59 0.9523105202E-15
|
|
60 0.5271923040E+00
|
|
61 -0.4984092851E-01
|
|
62 -0.1559960890E+00
|
|
63 0.8999493275E+00
|
|
64 -0.6953598513E-15
|
|
65 -0.2374159068E+00
|
|
66 0.1013589571E+00
|
|
67 0.9474477626E-15
|
|
68 0.4027837734E+00
|
|
69 -0.3655013432E+00
|
|
70 0.1700618883E+00
|
|
71 -0.2376779756E+00
|
|
72 0.6761609216E-01
|
|
73 -0.2250017814E-15
|
|
74 -0.7531466929E-15
|
|
75 -0.1017077655E-01
|
|
76 -0.4984092851E-01
|
|
77 -0.1559960890E+00
|
|
78 0.8999493275E+00
|
|
79 -0.6649662473E-15
|
|
80 0.2374159068E+00
|
|
81 0.1013589571E+00
|
|
82 -0.6594755730E-15
|
|
83 -0.4027837734E+00
|
|
84 -0.3655013432E+00
|
|
85 0.1700618883E+00
|
|
86 -0.2376779756E+00
|
|
87 0.6761609216E-01
|
|
88 -0.7250479406E-15
|
|
89 0.4189991611E-15
|
|
90 0.1017077655E-01
|
|
91 0.2803676902E+00
|
|
92 -0.3823529120E+00
|
|
93 0.2688436191E-14
|
|
94 0.1165741127E+00
|
|
95 0.3217499163E+00
|
|
96 0.2803676902E+00
|
|
97 -0.3823529120E+00
|
|
98 -0.3355829516E-14
|
|
99 -0.1165741127E+00
|
|
100 0.3217499163E+00
|
|
101 -0.1242098214E+00
|
|
102 0.3953627212E+00
|
|
103 0.1888325497E-14
|
|
104 -0.3175511358E+00
|
|
105 -0.1296641043E+00
|
|
106 -0.1242098214E+00
|
|
107 0.3953627212E+00
|
|
108 -0.7392895690E-15
|
|
109 0.3175511358E+00
|
|
110 -0.1296641043E+00
|
|
Sym= 1
|
|
Ene= 2.11066962425966
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.2660086399E+00
|
|
2 0.8809087360E+00
|
|
3 -0.6191195900E+01
|
|
4 -0.1783021548E-10
|
|
5 0.9123400333E+00
|
|
6 0.3481512597E+00
|
|
7 0.1177573998E-10
|
|
8 0.3331077990E+01
|
|
9 -0.1597146320E+01
|
|
10 0.3968306683E+00
|
|
11 -0.6735236845E+00
|
|
12 0.2766930161E+00
|
|
13 -0.2881373664E-10
|
|
14 0.2645061979E-10
|
|
15 0.1457904547E+00
|
|
16 -0.2660086399E+00
|
|
17 -0.8809087360E+00
|
|
18 0.6191195900E+01
|
|
19 0.1782886178E-10
|
|
20 0.9123400333E+00
|
|
21 -0.3481512597E+00
|
|
22 -0.1177373219E-10
|
|
23 0.3331077990E+01
|
|
24 0.1597146320E+01
|
|
25 -0.3968306683E+00
|
|
26 0.6735236845E+00
|
|
27 -0.2766930161E+00
|
|
28 -0.2881397913E-10
|
|
29 -0.2645032459E-10
|
|
30 0.1457904547E+00
|
|
31 0.1020864557E+00
|
|
32 0.3076482577E+00
|
|
33 0.1054923612E+01
|
|
34 -0.2626806989E-10
|
|
35 -0.3091734754E-01
|
|
36 -0.1051845402E-02
|
|
37 -0.1578936262E-10
|
|
38 -0.1426031470E+01
|
|
39 0.9041636552E+00
|
|
40 0.4269722967E+00
|
|
41 -0.9973101982E-01
|
|
42 -0.3272412848E+00
|
|
43 -0.5998076925E-10
|
|
44 -0.1754023110E-10
|
|
45 0.2606378813E-01
|
|
46 -0.1020864557E+00
|
|
47 -0.3076482577E+00
|
|
48 -0.1054923612E+01
|
|
49 0.2626982389E-10
|
|
50 -0.3091734754E-01
|
|
51 0.1051845402E-02
|
|
52 0.1578666286E-10
|
|
53 -0.1426031470E+01
|
|
54 -0.9041636552E+00
|
|
55 -0.4269722967E+00
|
|
56 0.9973101982E-01
|
|
57 0.3272412848E+00
|
|
58 -0.5998059430E-10
|
|
59 0.1754058717E-10
|
|
60 0.2606378813E-01
|
|
61 0.4947792524E+00
|
|
62 0.2041807608E+01
|
|
63 -0.4368832578E+01
|
|
64 -0.1350601185E-10
|
|
65 0.1781913897E+00
|
|
66 -0.2745580958E+00
|
|
67 0.3646668859E-10
|
|
68 0.4594809046E+00
|
|
69 0.8823782812E+00
|
|
70 -0.1656501452E+00
|
|
71 -0.3408578552E-02
|
|
72 0.1690587238E+00
|
|
73 -0.1277565133E-10
|
|
74 -0.6581183461E-11
|
|
75 0.1973639029E-04
|
|
76 -0.4947792524E+00
|
|
77 -0.2041807608E+01
|
|
78 0.4368832578E+01
|
|
79 0.1350606003E-10
|
|
80 0.1781913897E+00
|
|
81 0.2745580958E+00
|
|
82 -0.3646644893E-10
|
|
83 0.4594809046E+00
|
|
84 -0.8823782812E+00
|
|
85 0.1656501452E+00
|
|
86 0.3408578552E-02
|
|
87 -0.1690587238E+00
|
|
88 -0.1277568298E-10
|
|
89 0.6581117208E-11
|
|
90 0.1973639029E-04
|
|
91 0.4007279428E+00
|
|
92 0.2283481811E-01
|
|
93 0.9114454955E-10
|
|
94 0.1506981154E-01
|
|
95 -0.1677461099E+00
|
|
96 -0.4007279428E+00
|
|
97 -0.2283481811E-01
|
|
98 -0.9114425821E-10
|
|
99 0.1506981154E-01
|
|
100 0.1677461099E+00
|
|
101 -0.1723081829E+00
|
|
102 -0.7233569877E+00
|
|
103 0.4689692283E-10
|
|
104 -0.9594681037E-01
|
|
105 0.3713131517E-01
|
|
106 0.1723081829E+00
|
|
107 0.7233569877E+00
|
|
108 -0.4689668021E-10
|
|
109 -0.9594681037E-01
|
|
110 -0.3713131517E-01
|
|
Sym= 1
|
|
Ene= 1.14355224503521
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.8685224369E-16
|
|
2 -0.4785656325E-14
|
|
3 -0.7070857792E-15
|
|
4 0.1452264564E+00
|
|
5 0.1067699822E-14
|
|
6 -0.3683561340E-14
|
|
7 -0.3027167830E-01
|
|
8 -0.8291291097E-15
|
|
9 0.2066429267E-14
|
|
10 -0.2021532372E-14
|
|
11 0.1426306454E-14
|
|
12 0.5952331140E-15
|
|
13 0.3146126829E-01
|
|
14 0.4218377809E+00
|
|
15 -0.2662163433E-15
|
|
16 -0.3599669986E-15
|
|
17 -0.5993757131E-14
|
|
18 0.1573146956E-15
|
|
19 0.1452264564E+00
|
|
20 -0.8809163347E-15
|
|
21 -0.2655117036E-14
|
|
22 -0.3027167830E-01
|
|
23 0.1018229021E-14
|
|
24 -0.1860327855E-14
|
|
25 -0.2180112649E-14
|
|
26 0.2330966227E-14
|
|
27 -0.1508500114E-15
|
|
28 -0.3146126829E-01
|
|
29 0.4218377809E+00
|
|
30 -0.6688201087E-15
|
|
31 -0.5563997774E-15
|
|
32 -0.3097483362E-14
|
|
33 0.5949863529E-14
|
|
34 0.5231183062E-01
|
|
35 -0.1476228450E-14
|
|
36 -0.1530374598E-14
|
|
37 0.2784746434E-01
|
|
38 0.7291586980E-15
|
|
39 0.1006970538E-14
|
|
40 -0.4075025824E-15
|
|
41 0.1041573901E-14
|
|
42 -0.6340659551E-15
|
|
43 0.5442422313E+00
|
|
44 0.4749493709E+00
|
|
45 -0.1390923965E-14
|
|
46 -0.9595504574E-15
|
|
47 -0.3864037723E-14
|
|
48 0.1210701592E-13
|
|
49 0.5231183062E-01
|
|
50 0.4066508958E-15
|
|
51 -0.1468695094E-14
|
|
52 0.2784746434E-01
|
|
53 0.3584108127E-14
|
|
54 0.2041722337E-14
|
|
55 -0.9047036286E-15
|
|
56 0.2074015322E-14
|
|
57 -0.1169307012E-14
|
|
58 -0.5442422313E+00
|
|
59 0.4749493709E+00
|
|
60 0.1344096135E-14
|
|
61 0.1341151232E-14
|
|
62 0.6591343262E-14
|
|
63 -0.9936139961E-14
|
|
64 -0.1062885528E+00
|
|
65 -0.2675061395E-14
|
|
66 0.4726634568E-14
|
|
67 -0.2093120228E-01
|
|
68 0.4044148230E-14
|
|
69 -0.4293341775E-14
|
|
70 -0.6467002412E-15
|
|
71 0.8900556139E-15
|
|
72 -0.2433554589E-15
|
|
73 -0.3345478012E+00
|
|
74 0.4932144274E-02
|
|
75 0.2166509605E-15
|
|
76 0.1943490914E-14
|
|
77 0.7004301784E-14
|
|
78 -0.1119481420E-13
|
|
79 -0.1062885528E+00
|
|
80 0.2108471064E-14
|
|
81 0.4682402781E-14
|
|
82 -0.2093120228E-01
|
|
83 -0.1669495837E-14
|
|
84 -0.2030777323E-14
|
|
85 -0.8676071074E-15
|
|
86 0.1284126011E-14
|
|
87 -0.4165189931E-15
|
|
88 0.3345478012E+00
|
|
89 0.4932144274E-02
|
|
90 0.5776949892E-15
|
|
91 -0.2451784978E-14
|
|
92 0.2248250806E-15
|
|
93 -0.5170931447E+00
|
|
94 0.7149475819E-15
|
|
95 0.1421086603E-14
|
|
96 -0.2149155308E-14
|
|
97 0.1168298825E-14
|
|
98 -0.5170931447E+00
|
|
99 -0.1168900748E-14
|
|
100 0.1274636402E-14
|
|
101 0.2576960672E-15
|
|
102 0.3290331129E-15
|
|
103 0.2111076237E+00
|
|
104 0.3289748270E-15
|
|
105 -0.7596796947E-15
|
|
106 0.1062019913E-14
|
|
107 -0.1052581892E-14
|
|
108 0.2111076237E+00
|
|
109 -0.2820484386E-15
|
|
110 -0.1179047606E-15
|
|
Sym= 1
|
|
Ene= 2.12495829264239
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.2048993523E+00
|
|
2 0.6023619295E+00
|
|
3 -0.5450359206E+01
|
|
4 -0.1528283585E-11
|
|
5 0.5091500552E+00
|
|
6 -0.8862110496E+00
|
|
7 0.1009139116E-11
|
|
8 0.7911894347E+00
|
|
9 -0.1728542210E+01
|
|
10 0.6669238573E+00
|
|
11 -0.3859339117E+00
|
|
12 -0.2809898086E+00
|
|
13 -0.2469667198E-11
|
|
14 0.2267131517E-11
|
|
15 -0.1769036309E-01
|
|
16 -0.2048993523E+00
|
|
17 -0.6023619295E+00
|
|
18 0.5450359206E+01
|
|
19 0.1528450023E-11
|
|
20 0.5091500552E+00
|
|
21 0.8862110496E+00
|
|
22 -0.1009397657E-11
|
|
23 0.7911894347E+00
|
|
24 0.1728542210E+01
|
|
25 -0.6669238573E+00
|
|
26 0.3859339117E+00
|
|
27 0.2809898086E+00
|
|
28 -0.2469637389E-11
|
|
29 -0.2267106613E-11
|
|
30 -0.1769036309E-01
|
|
31 -0.1827003191E+00
|
|
32 -0.5881637543E+00
|
|
33 0.3919706322E+01
|
|
34 -0.2251383156E-11
|
|
35 -0.4748562090E+00
|
|
36 -0.4038182784E+00
|
|
37 -0.1353108146E-11
|
|
38 -0.1229602920E+01
|
|
39 -0.5910701327E+00
|
|
40 -0.4982681968E+00
|
|
41 0.8904762433E-01
|
|
42 0.4092205441E+00
|
|
43 -0.5141110921E-11
|
|
44 -0.1503481051E-11
|
|
45 0.3141196936E+00
|
|
46 0.1827003191E+00
|
|
47 0.5881637543E+00
|
|
48 -0.3919706322E+01
|
|
49 0.2251514467E-11
|
|
50 -0.4748562090E+00
|
|
51 0.4038182784E+00
|
|
52 0.1353136486E-11
|
|
53 -0.1229602920E+01
|
|
54 0.5910701327E+00
|
|
55 0.4982681968E+00
|
|
56 -0.8904762433E-01
|
|
57 -0.4092205441E+00
|
|
58 -0.5140912699E-11
|
|
59 0.1503415796E-11
|
|
60 0.3141196936E+00
|
|
61 0.1870035515E-01
|
|
62 0.6853680131E-01
|
|
63 -0.6964680982E+00
|
|
64 -0.1157283059E-11
|
|
65 -0.1183511232E+00
|
|
66 0.5479636097E-01
|
|
67 0.3125246079E-11
|
|
68 -0.1750377499E+00
|
|
69 0.3932162923E+00
|
|
70 -0.4258874504E-01
|
|
71 0.7199553302E-01
|
|
72 -0.2940678798E-01
|
|
73 -0.1094894052E-11
|
|
74 -0.5641382084E-12
|
|
75 0.3857134451E-02
|
|
76 -0.1870035515E-01
|
|
77 -0.6853680131E-01
|
|
78 0.6964680982E+00
|
|
79 0.1157320048E-11
|
|
80 -0.1183511232E+00
|
|
81 -0.5479636097E-01
|
|
82 -0.3125272245E-11
|
|
83 -0.1750377499E+00
|
|
84 -0.3932162923E+00
|
|
85 0.4258874504E-01
|
|
86 -0.7199553302E-01
|
|
87 0.2940678798E-01
|
|
88 -0.1094948555E-11
|
|
89 0.5640914042E-12
|
|
90 0.3857134451E-02
|
|
91 -0.9022694417E-01
|
|
92 0.4163661214E+00
|
|
93 0.7812213633E-11
|
|
94 -0.2048895153E+00
|
|
95 -0.8102614969E-01
|
|
96 0.9022694417E-01
|
|
97 -0.4163661214E+00
|
|
98 -0.7812004281E-11
|
|
99 -0.2048895153E+00
|
|
100 0.8102614969E-01
|
|
101 0.9414397782E-01
|
|
102 -0.7385193420E+00
|
|
103 0.4019612041E-11
|
|
104 0.2808458014E+00
|
|
105 -0.3081103039E+00
|
|
106 -0.9414397782E-01
|
|
107 0.7385193420E+00
|
|
108 -0.4019589107E-11
|
|
109 0.2808458014E+00
|
|
110 0.3081103039E+00
|
|
Sym= 1
|
|
Ene= 1.88702414144028
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.4059938153E+00
|
|
2 -0.1775645087E+01
|
|
3 0.1805139487E+01
|
|
4 0.3299716785E-10
|
|
5 -0.1944223243E+00
|
|
6 -0.2493684174E+00
|
|
7 -0.2179172113E-10
|
|
8 -0.3071682716E+00
|
|
9 0.1091750284E+00
|
|
10 -0.1125467918E-01
|
|
11 -0.1759860940E+00
|
|
12 0.1872407721E+00
|
|
13 0.5332552433E-10
|
|
14 -0.4895170794E-10
|
|
15 -0.2521773707E+00
|
|
16 0.4059938153E+00
|
|
17 0.1775645087E+01
|
|
18 -0.1805139487E+01
|
|
19 -0.3299669107E-10
|
|
20 -0.1944223243E+00
|
|
21 0.2493684174E+00
|
|
22 0.2179027407E-10
|
|
23 -0.3071682716E+00
|
|
24 -0.1091750284E+00
|
|
25 0.1125467918E-01
|
|
26 0.1759860940E+00
|
|
27 -0.1872407721E+00
|
|
28 0.5332587562E-10
|
|
29 0.4895170717E-10
|
|
30 -0.2521773707E+00
|
|
31 -0.4000335423E-01
|
|
32 -0.4614060715E-01
|
|
33 0.1533707954E+01
|
|
34 0.4861523684E-10
|
|
35 0.4789883455E-01
|
|
36 -0.8767545467E-01
|
|
37 0.2921941544E-10
|
|
38 -0.5502936046E+00
|
|
39 0.6242339178E+00
|
|
40 -0.3271653477E+00
|
|
41 -0.1666487261E+00
|
|
42 0.4938140829E+00
|
|
43 0.1110048356E-09
|
|
44 0.3246165941E-10
|
|
45 0.4192857504E+00
|
|
46 0.4000335423E-01
|
|
47 0.4614060715E-01
|
|
48 -0.1533707954E+01
|
|
49 -0.4861563096E-10
|
|
50 0.4789883455E-01
|
|
51 0.8767545467E-01
|
|
52 -0.2921824971E-10
|
|
53 -0.5502936046E+00
|
|
54 -0.6242339178E+00
|
|
55 0.3271653477E+00
|
|
56 0.1666487261E+00
|
|
57 -0.4938140829E+00
|
|
58 0.1110051021E-09
|
|
59 -0.3246142567E-10
|
|
60 0.4192857504E+00
|
|
61 0.1677124532E+00
|
|
62 0.7486877953E+00
|
|
63 -0.1238373230E+01
|
|
64 0.2499587406E-10
|
|
65 -0.2347391764E+00
|
|
66 -0.1827421736E+00
|
|
67 -0.6748935885E-10
|
|
68 -0.7209699277E+00
|
|
69 0.8920471595E+00
|
|
70 -0.5567675329E-01
|
|
71 0.2067834315E+00
|
|
72 -0.1511066782E+00
|
|
73 0.2364391123E-10
|
|
74 0.1217945650E-10
|
|
75 -0.1567218055E+00
|
|
76 -0.1677124532E+00
|
|
77 -0.7486877953E+00
|
|
78 0.1238373230E+01
|
|
79 -0.2499618898E-10
|
|
80 -0.2347391764E+00
|
|
81 0.1827421736E+00
|
|
82 0.6748943098E-10
|
|
83 -0.7209699277E+00
|
|
84 -0.8920471595E+00
|
|
85 0.5567675329E-01
|
|
86 -0.2067834315E+00
|
|
87 0.1511066782E+00
|
|
88 0.2364429388E-10
|
|
89 -0.1217916532E-10
|
|
90 -0.1567218055E+00
|
|
91 -0.2100040698E-01
|
|
92 -0.5670553240E-02
|
|
93 -0.1686799806E-09
|
|
94 0.1469776287E+00
|
|
95 -0.3963958583E+00
|
|
96 0.2100040698E-01
|
|
97 0.5670553240E-02
|
|
98 0.1686797573E-09
|
|
99 0.1469776287E+00
|
|
100 0.3963958583E+00
|
|
101 -0.1413287800E+00
|
|
102 0.2923992115E+00
|
|
103 -0.8679185224E-10
|
|
104 0.6822003644E-02
|
|
105 0.3879300816E+00
|
|
106 0.1413287800E+00
|
|
107 -0.2923992115E+00
|
|
108 0.8679176397E-10
|
|
109 0.6822003644E-02
|
|
110 -0.3879300816E+00
|
|
Sym= 1
|
|
Ene= 1.27806504809162
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.5626298117E-11
|
|
2 -0.2506716411E-10
|
|
3 0.2388075934E-09
|
|
4 0.1223073738E+00
|
|
5 0.8173916544E-11
|
|
6 0.1745655912E-10
|
|
7 -0.1090095085E+00
|
|
8 -0.4821116895E-09
|
|
9 -0.3419558934E-09
|
|
10 0.7585162602E-11
|
|
11 0.6870378055E-11
|
|
12 -0.1445554012E-10
|
|
13 -0.2970402076E+00
|
|
14 0.7698083567E+00
|
|
15 -0.4667186205E-10
|
|
16 0.5625954889E-11
|
|
17 0.2506581882E-10
|
|
18 -0.2388042876E-09
|
|
19 -0.1223073738E+00
|
|
20 0.8174114070E-11
|
|
21 -0.1745456945E-10
|
|
22 0.1090095085E+00
|
|
23 -0.4821130059E-09
|
|
24 0.3419552016E-09
|
|
25 -0.7585110366E-11
|
|
26 -0.6869559148E-11
|
|
27 0.1445466897E-10
|
|
28 -0.2970402076E+00
|
|
29 -0.7698083567E+00
|
|
30 -0.4667183774E-10
|
|
31 -0.4168235960E-11
|
|
32 -0.1760867810E-10
|
|
33 0.2789958520E-09
|
|
34 -0.9155022677E-01
|
|
35 -0.1081482818E-10
|
|
36 -0.8352430715E-10
|
|
37 0.1539633320E+00
|
|
38 0.1621291497E-09
|
|
39 -0.2412081257E-09
|
|
40 0.1103654143E-10
|
|
41 0.4451901534E-10
|
|
42 -0.5555555736E-10
|
|
43 0.3128090125E+00
|
|
44 0.3376325209E+00
|
|
45 0.4204671352E-10
|
|
46 0.4168200316E-11
|
|
47 0.1760850282E-10
|
|
48 -0.2789963309E-09
|
|
49 0.9155022677E-01
|
|
50 -0.1081273932E-10
|
|
51 0.8352381819E-10
|
|
52 -0.1539633320E+00
|
|
53 0.1621260566E-09
|
|
54 0.2412100948E-09
|
|
55 -0.1103566566E-10
|
|
56 -0.4451910760E-10
|
|
57 0.5555477386E-10
|
|
58 0.3128090125E+00
|
|
59 -0.3376325209E+00
|
|
60 0.4204590308E-10
|
|
61 -0.1363610699E-10
|
|
62 -0.4182836786E-10
|
|
63 0.2941943006E-09
|
|
64 0.6503323276E-01
|
|
65 0.4464887570E-10
|
|
66 -0.5863036810E-10
|
|
67 -0.3290352576E+00
|
|
68 -0.3426487191E-10
|
|
69 -0.1746641240E-10
|
|
70 -0.6872892915E-11
|
|
71 -0.1935966098E-12
|
|
72 0.7066489525E-11
|
|
73 0.1944771672E+00
|
|
74 0.2249011032E+00
|
|
75 0.1364502063E-10
|
|
76 0.1363601097E-10
|
|
77 0.4182800229E-10
|
|
78 -0.2941936283E-09
|
|
79 -0.6503323276E-01
|
|
80 0.4464791613E-10
|
|
81 0.5863028240E-10
|
|
82 0.3290352576E+00
|
|
83 -0.3426373410E-10
|
|
84 0.1746593039E-10
|
|
85 0.6872376835E-11
|
|
86 0.1933907679E-12
|
|
87 -0.7065767602E-11
|
|
88 0.1944771672E+00
|
|
89 -0.2249011032E+00
|
|
90 0.1364493028E-10
|
|
91 -0.1525537518E-09
|
|
92 0.5571190741E-10
|
|
93 -0.2546789201E+00
|
|
94 -0.3140535570E-10
|
|
95 0.2787028007E-10
|
|
96 0.1525537005E-09
|
|
97 -0.5571403297E-10
|
|
98 0.2546789201E+00
|
|
99 -0.3140516765E-10
|
|
100 -0.2787029535E-10
|
|
101 -0.7608199003E-10
|
|
102 0.3226828041E-10
|
|
103 0.5707419540E+00
|
|
104 0.5738675825E-10
|
|
105 0.5987620738E-10
|
|
106 0.7608094600E-10
|
|
107 -0.3226685769E-10
|
|
108 -0.5707419540E+00
|
|
109 0.5738735728E-10
|
|
110 -0.5987660935E-10
|
|
Sym= 1
|
|
Ene= 2.12155629216964
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.1525725158E+00
|
|
2 -0.6060831495E+00
|
|
3 0.1846870175E+01
|
|
4 -0.4699524302E-15
|
|
5 -0.1426972216E+00
|
|
6 0.1328568462E+00
|
|
7 -0.5833811218E-15
|
|
8 0.3591546064E+00
|
|
9 0.5893854205E+00
|
|
10 -0.6141746115E-01
|
|
11 -0.4673901753E-01
|
|
12 0.1081564979E+00
|
|
13 0.5945082113E-15
|
|
14 -0.6137430985E-15
|
|
15 -0.6179770859E-01
|
|
16 -0.1525725158E+00
|
|
17 -0.6060831495E+00
|
|
18 0.1846870175E+01
|
|
19 -0.2255553944E-15
|
|
20 0.1426972216E+00
|
|
21 0.1328568462E+00
|
|
22 0.1621103561E-14
|
|
23 -0.3591546064E+00
|
|
24 0.5893854205E+00
|
|
25 -0.6141746115E-01
|
|
26 -0.4673901753E-01
|
|
27 0.1081564979E+00
|
|
28 0.5298201465E-15
|
|
29 0.2133298365E-15
|
|
30 0.6179770859E-01
|
|
31 0.2675370961E+00
|
|
32 0.1165936241E+01
|
|
33 -0.1759453382E+01
|
|
34 0.2923756217E-15
|
|
35 0.5730647455E+00
|
|
36 0.8724493331E-01
|
|
37 0.6169790919E-15
|
|
38 0.6882897291E+00
|
|
39 0.9152514715E+00
|
|
40 0.7654762539E-01
|
|
41 -0.1915585474E+00
|
|
42 0.1150111653E+00
|
|
43 0.4645790500E-15
|
|
44 0.1506591843E-15
|
|
45 0.1012451625E+00
|
|
46 0.2675370961E+00
|
|
47 0.1165936241E+01
|
|
48 -0.1759453382E+01
|
|
49 0.7919273563E-15
|
|
50 -0.5730647455E+00
|
|
51 0.8724493331E-01
|
|
52 -0.2197456400E-14
|
|
53 -0.6882897291E+00
|
|
54 0.9152514715E+00
|
|
55 0.7654762539E-01
|
|
56 -0.1915585474E+00
|
|
57 0.1150111653E+00
|
|
58 0.8886680891E-15
|
|
59 0.6705381508E-16
|
|
60 -0.1012451625E+00
|
|
61 -0.1827188362E+00
|
|
62 -0.8077849382E+00
|
|
63 0.6514832164E+00
|
|
64 0.1276671396E-14
|
|
65 0.3429324312E+00
|
|
66 0.1122075026E+00
|
|
67 -0.1700699601E-14
|
|
68 -0.7717241743E+00
|
|
69 -0.2975071365E+00
|
|
70 -0.3323109149E+00
|
|
71 0.1790532100E+00
|
|
72 0.1532577054E+00
|
|
73 -0.1488878398E-15
|
|
74 0.2566815503E-15
|
|
75 0.2784179954E+00
|
|
76 -0.1827188362E+00
|
|
77 -0.8077849382E+00
|
|
78 0.6514832164E+00
|
|
79 0.2759247652E-15
|
|
80 -0.3429324312E+00
|
|
81 0.1122075026E+00
|
|
82 0.1185886526E-14
|
|
83 0.7717241743E+00
|
|
84 -0.2975071365E+00
|
|
85 -0.3323109149E+00
|
|
86 0.1790532100E+00
|
|
87 0.1532577054E+00
|
|
88 0.2464085294E-15
|
|
89 0.6224747888E-15
|
|
90 -0.2784179954E+00
|
|
91 -0.4265937210E+00
|
|
92 -0.3469145148E+00
|
|
93 -0.5492444052E-15
|
|
94 0.6070031479E+00
|
|
95 -0.1807474763E+00
|
|
96 -0.4265937210E+00
|
|
97 -0.3469145148E+00
|
|
98 0.7963332513E-15
|
|
99 -0.6070031479E+00
|
|
100 -0.1807474763E+00
|
|
101 -0.1014716390E+00
|
|
102 0.2311470332E+00
|
|
103 -0.4565775382E-15
|
|
104 -0.1258630460E+00
|
|
105 0.1211977610E+00
|
|
106 -0.1014716390E+00
|
|
107 0.2311470332E+00
|
|
108 0.6413761070E-15
|
|
109 0.1258630460E+00
|
|
110 0.1211977610E+00
|
|
Sym= 1
|
|
Ene= 0.857760266140642
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.1523669076E-15
|
|
2 -0.3636667282E-14
|
|
3 -0.5036806736E-14
|
|
4 -0.1476840306E+00
|
|
5 0.3747098480E-15
|
|
6 -0.1868933261E-14
|
|
7 0.7311470076E-01
|
|
8 0.2867659808E-15
|
|
9 -0.5997501168E-15
|
|
10 -0.1055074509E-14
|
|
11 0.5325304718E-15
|
|
12 0.5225492698E-15
|
|
13 -0.1652325384E+00
|
|
14 0.7762111714E-01
|
|
15 -0.2045057098E-15
|
|
16 -0.8233471804E-16
|
|
17 -0.3550325753E-14
|
|
18 0.3801979988E-15
|
|
19 -0.1476840306E+00
|
|
20 0.1055280678E-15
|
|
21 -0.1977652648E-14
|
|
22 0.7311470076E-01
|
|
23 0.3407554529E-14
|
|
24 0.1075884007E-14
|
|
25 -0.1397859686E-14
|
|
26 0.1683841259E-14
|
|
27 -0.2859793783E-15
|
|
28 0.1652325384E+00
|
|
29 0.7762111714E-01
|
|
30 -0.5848790736E-15
|
|
31 -0.9896958438E-15
|
|
32 -0.2824518522E-14
|
|
33 0.8128790483E-14
|
|
34 -0.1331279355E+00
|
|
35 -0.4075202434E-15
|
|
36 -0.6615379382E-15
|
|
37 -0.8581950854E-01
|
|
38 -0.1119621378E-14
|
|
39 -0.2886019656E-15
|
|
40 -0.3449703036E-15
|
|
41 0.3426296583E-15
|
|
42 0.2344485412E-17
|
|
43 0.4281441359E+00
|
|
44 -0.4758807645E+00
|
|
45 -0.6866180979E-15
|
|
46 -0.1018094648E-15
|
|
47 -0.2284774189E-14
|
|
48 0.5499953083E-14
|
|
49 -0.1331279355E+00
|
|
50 0.2376737986E-15
|
|
51 -0.1390603416E-14
|
|
52 -0.8581950854E-01
|
|
53 -0.5089770218E-15
|
|
54 -0.3073836361E-15
|
|
55 -0.3026135428E-15
|
|
56 0.1066211084E-14
|
|
57 -0.7635946128E-15
|
|
58 -0.4281441359E+00
|
|
59 -0.4758807645E+00
|
|
60 0.1107565204E-14
|
|
61 0.1176502770E-14
|
|
62 0.4378982830E-14
|
|
63 -0.6618974080E-14
|
|
64 0.7822969468E-01
|
|
65 -0.1689988915E-14
|
|
66 0.3442861519E-14
|
|
67 0.2166040665E+00
|
|
68 0.1380462413E-14
|
|
69 -0.2264853297E-14
|
|
70 -0.5872685880E-15
|
|
71 0.4631127573E-15
|
|
72 0.1241557752E-15
|
|
73 0.2494806984E+00
|
|
74 -0.6481529653E+00
|
|
75 0.2726939441E-15
|
|
76 0.7461789441E-15
|
|
77 0.4063933184E-14
|
|
78 -0.4983597830E-14
|
|
79 0.7822969468E-01
|
|
80 0.1642311817E-14
|
|
81 0.2787669760E-14
|
|
82 0.2166040665E+00
|
|
83 -0.2222138446E-14
|
|
84 -0.2607884139E-14
|
|
85 -0.8751857033E-15
|
|
86 0.8521843227E-15
|
|
87 0.2300129886E-16
|
|
88 -0.2494806984E+00
|
|
89 -0.6481529653E+00
|
|
90 0.3437110953E-15
|
|
91 -0.1813400734E-14
|
|
92 0.5053766973E-15
|
|
93 -0.1867878594E+00
|
|
94 0.6982214960E-15
|
|
95 0.9003504132E-15
|
|
96 -0.2312141627E-14
|
|
97 0.5318285546E-15
|
|
98 -0.1867878594E+00
|
|
99 -0.5863132199E-15
|
|
100 0.9504176037E-15
|
|
101 0.1066380766E-14
|
|
102 -0.7552928640E-15
|
|
103 0.1455068429E+00
|
|
104 0.1807206961E-15
|
|
105 0.3939241404E-16
|
|
106 0.1823655710E-14
|
|
107 0.7361720378E-15
|
|
108 0.1455068429E+00
|
|
109 0.1632113918E-15
|
|
110 0.3973590525E-15
|
|
Sym= 1
|
|
Ene= 2.03817943466798
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.2328407379E+00
|
|
2 0.9342720482E+00
|
|
3 -0.1662285087E+01
|
|
4 -0.6632871493E-15
|
|
5 -0.6156975514E-01
|
|
6 -0.2740669934E-01
|
|
7 0.9142377709E-16
|
|
8 -0.2464082903E+00
|
|
9 -0.4582798836E+00
|
|
10 0.1273659676E+00
|
|
11 -0.2576834336E+00
|
|
12 0.1303173679E+00
|
|
13 0.1283197009E-15
|
|
14 -0.1149684053E-14
|
|
15 -0.2262179632E-01
|
|
16 0.2328407379E+00
|
|
17 0.9342720482E+00
|
|
18 -0.1662285087E+01
|
|
19 -0.1111844998E-14
|
|
20 0.6156975514E-01
|
|
21 -0.2740669934E-01
|
|
22 0.8368424637E-15
|
|
23 0.2464082903E+00
|
|
24 -0.4582798836E+00
|
|
25 0.1273659676E+00
|
|
26 -0.2576834336E+00
|
|
27 0.1303173679E+00
|
|
28 -0.5842364741E-16
|
|
29 -0.1381423708E-14
|
|
30 0.2262179632E-01
|
|
31 -0.1915416263E+00
|
|
32 -0.8463905663E+00
|
|
33 0.7316065853E+00
|
|
34 0.5271232311E-15
|
|
35 0.8997626286E+00
|
|
36 -0.6745365242E+00
|
|
37 -0.8790796549E-15
|
|
38 -0.3254840629E+00
|
|
39 -0.8445243326E+00
|
|
40 -0.1409962832E-01
|
|
41 0.2604685096E+00
|
|
42 -0.2463692441E+00
|
|
43 0.1339727632E-14
|
|
44 -0.5975019484E-15
|
|
45 0.5823211237E-01
|
|
46 -0.1915416263E+00
|
|
47 -0.8463905663E+00
|
|
48 0.7316065853E+00
|
|
49 0.3641041108E-15
|
|
50 -0.8997626286E+00
|
|
51 -0.6745365242E+00
|
|
52 -0.1324398577E-14
|
|
53 0.3254840629E+00
|
|
54 -0.8445243326E+00
|
|
55 -0.1409962832E-01
|
|
56 0.2604685096E+00
|
|
57 -0.2463692441E+00
|
|
58 -0.1764268567E-14
|
|
59 -0.8810898892E-15
|
|
60 -0.5823211237E-01
|
|
61 -0.2126105572E+00
|
|
62 -0.7637435854E+00
|
|
63 0.2175332830E+01
|
|
64 0.1399066490E-14
|
|
65 -0.1259813723E+00
|
|
66 -0.1465340821E+00
|
|
67 -0.3021160987E-15
|
|
68 0.7885938726E+00
|
|
69 -0.5911386428E+00
|
|
70 -0.3039037652E+00
|
|
71 -0.1618592669E+00
|
|
72 0.4657630346E+00
|
|
73 -0.3242666017E-15
|
|
74 0.1132627357E-14
|
|
75 -0.5264353937E+00
|
|
76 -0.2126105572E+00
|
|
77 -0.7637435854E+00
|
|
78 0.2175332830E+01
|
|
79 0.1676654635E-14
|
|
80 0.1259813723E+00
|
|
81 -0.1465340821E+00
|
|
82 0.1932457530E-15
|
|
83 -0.7885938726E+00
|
|
84 -0.5911386428E+00
|
|
85 -0.3039037652E+00
|
|
86 -0.1618592669E+00
|
|
87 0.4657630346E+00
|
|
88 -0.2144797720E-16
|
|
89 0.6632623212E-15
|
|
90 0.5264353937E+00
|
|
91 -0.6190535286E+00
|
|
92 0.2081814915E+00
|
|
93 0.1284277148E-14
|
|
94 0.3853894008E+00
|
|
95 0.2135046237E+00
|
|
96 -0.6190535286E+00
|
|
97 0.2081814915E+00
|
|
98 0.8845063816E-15
|
|
99 -0.3853894008E+00
|
|
100 0.2135046237E+00
|
|
101 -0.8609436527E-01
|
|
102 -0.7587928488E-01
|
|
103 -0.4847975951E-15
|
|
104 0.2156892334E+00
|
|
105 -0.3535939959E-01
|
|
106 -0.8609436527E-01
|
|
107 -0.7587928488E-01
|
|
108 -0.5955308098E-15
|
|
109 -0.2156892334E+00
|
|
110 -0.3535939959E-01
|
|
Sym= 1
|
|
Ene= 2.51646781184855
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.3224651237E-01
|
|
2 0.2037009326E-01
|
|
3 -0.1225010420E+01
|
|
4 -0.1777990948E-10
|
|
5 0.2455372008E+00
|
|
6 -0.3214710401E-01
|
|
7 0.1174161601E-10
|
|
8 0.5098082389E+00
|
|
9 -0.8422443932E-01
|
|
10 0.2682528359E+00
|
|
11 -0.2411104150E+00
|
|
12 -0.2714242063E-01
|
|
13 -0.2873406535E-10
|
|
14 0.2637746025E-10
|
|
15 -0.1460233393E+00
|
|
16 -0.3224651237E-01
|
|
17 -0.2037009326E-01
|
|
18 0.1225010420E+01
|
|
19 0.1777992361E-10
|
|
20 0.2455372008E+00
|
|
21 0.3214710401E-01
|
|
22 -0.1174149553E-10
|
|
23 0.5098082389E+00
|
|
24 0.8422443932E-01
|
|
25 -0.2682528359E+00
|
|
26 0.2411104150E+00
|
|
27 0.2714242063E-01
|
|
28 -0.2873408106E-10
|
|
29 -0.2637733993E-10
|
|
30 -0.1460233393E+00
|
|
31 0.8362313328E-01
|
|
32 0.4929468640E+00
|
|
33 0.1510153538E+00
|
|
34 -0.2619632303E-10
|
|
35 0.1111191629E+01
|
|
36 -0.3206807745E+00
|
|
37 -0.1574409706E-10
|
|
38 0.7386794139E-01
|
|
39 0.2578482406E+00
|
|
40 -0.3353479916E+00
|
|
41 0.3790034272E+00
|
|
42 -0.4365543291E-01
|
|
43 -0.5981471982E-10
|
|
44 -0.1749148809E-10
|
|
45 0.1212432244E+00
|
|
46 -0.8362313328E-01
|
|
47 -0.4929468640E+00
|
|
48 -0.1510153538E+00
|
|
49 0.2619652431E-10
|
|
50 0.1111191629E+01
|
|
51 0.3206807745E+00
|
|
52 0.1574386868E-10
|
|
53 0.7386794139E-01
|
|
54 -0.2578482406E+00
|
|
55 0.3353479916E+00
|
|
56 -0.3790034272E+00
|
|
57 0.4365543291E-01
|
|
58 -0.5981475030E-10
|
|
59 0.1749167720E-10
|
|
60 0.1212432244E+00
|
|
61 -0.2587107409E+00
|
|
62 -0.9800267500E+00
|
|
63 0.2452864038E+01
|
|
64 -0.1346868694E-10
|
|
65 -0.8900225413E-01
|
|
66 0.7713925096E-01
|
|
67 0.3636546597E-10
|
|
68 -0.7934170336E+00
|
|
69 -0.6432756737E+00
|
|
70 -0.4163879485E+00
|
|
71 0.1353982667E+00
|
|
72 0.2809898186E+00
|
|
73 -0.1274057216E-10
|
|
74 -0.6562785112E-11
|
|
75 0.2093408816E+00
|
|
76 0.2587107409E+00
|
|
77 0.9800267500E+00
|
|
78 -0.2452864038E+01
|
|
79 0.1346893779E-10
|
|
80 -0.8900225413E-01
|
|
81 -0.7713925096E-01
|
|
82 -0.3636569494E-10
|
|
83 -0.7934170336E+00
|
|
84 0.6432756737E+00
|
|
85 0.4163879485E+00
|
|
86 -0.1353982667E+00
|
|
87 -0.2809898186E+00
|
|
88 -0.1274058484E-10
|
|
89 0.6562795572E-11
|
|
90 0.2093408816E+00
|
|
91 -0.1401991368E+01
|
|
92 0.1999249989E+00
|
|
93 0.9089214750E-10
|
|
94 0.8517416915E+00
|
|
95 0.7899284838E-01
|
|
96 0.1401991368E+01
|
|
97 -0.1999249989E+00
|
|
98 -0.9089221608E-10
|
|
99 0.8517416915E+00
|
|
100 -0.7899284838E-01
|
|
101 0.4022749408E-01
|
|
102 -0.7714931267E-01
|
|
103 0.4676703702E-10
|
|
104 -0.6347513998E-01
|
|
105 -0.2464588460E-01
|
|
106 -0.4022749408E-01
|
|
107 0.7714931267E-01
|
|
108 -0.4676697327E-10
|
|
109 -0.6347513998E-01
|
|
110 0.2464588460E-01
|
|
Sym= 1
|
|
Ene= 0.979440689224505
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.9218825236E-11
|
|
2 -0.4107413802E-10
|
|
3 0.3913274846E-09
|
|
4 -0.7930602076E-01
|
|
5 0.1339560441E-10
|
|
6 0.2860503657E-10
|
|
7 -0.9030898008E-01
|
|
8 -0.7900383685E-09
|
|
9 -0.5603615705E-09
|
|
10 0.1242981975E-10
|
|
11 0.1125738686E-10
|
|
12 -0.2368720572E-10
|
|
13 0.3500342175E+00
|
|
14 -0.2146416647E+00
|
|
15 -0.7648089463E-10
|
|
16 0.9218936402E-11
|
|
17 0.4107424845E-10
|
|
18 -0.3913304110E-09
|
|
19 0.7930602076E-01
|
|
20 0.1339566654E-10
|
|
21 -0.2860472461E-10
|
|
22 0.9030898008E-01
|
|
23 -0.7900359154E-09
|
|
24 0.5603621551E-09
|
|
25 -0.1242978723E-10
|
|
26 -0.1125783120E-10
|
|
27 0.2368761755E-10
|
|
28 0.3500342175E+00
|
|
29 0.2146416647E+00
|
|
30 -0.7648098722E-10
|
|
31 -0.6828939497E-11
|
|
32 -0.2885318916E-10
|
|
33 0.4571839742E-09
|
|
34 0.1240972433E+00
|
|
35 -0.1772027874E-10
|
|
36 -0.1368698368E-09
|
|
37 0.1543669582E+00
|
|
38 0.2656812508E-09
|
|
39 -0.3952715813E-09
|
|
40 0.1808576142E-10
|
|
41 0.7295268993E-10
|
|
42 -0.9103845233E-10
|
|
43 -0.4801526149E+00
|
|
44 0.2724847763E+00
|
|
45 0.6890019133E-10
|
|
46 0.6828895581E-11
|
|
47 0.2885324230E-10
|
|
48 -0.4571836475E-09
|
|
49 -0.1240972433E+00
|
|
50 -0.1772066736E-10
|
|
51 0.1368706005E-09
|
|
52 -0.1543669582E+00
|
|
53 0.2656805761E-09
|
|
54 0.3952690405E-09
|
|
55 -0.1808515471E-10
|
|
56 -0.7295364822E-10
|
|
57 0.9103880391E-10
|
|
58 -0.4801526149E+00
|
|
59 -0.2724847763E+00
|
|
60 0.6890122452E-10
|
|
61 -0.2234696809E-10
|
|
62 -0.6854595760E-10
|
|
63 0.4821041828E-09
|
|
64 -0.5106331194E-02
|
|
65 0.7316575071E-10
|
|
66 -0.9607719539E-10
|
|
67 -0.4939656358E+00
|
|
68 -0.5615149163E-10
|
|
69 -0.2862421948E-10
|
|
70 -0.1126238223E-10
|
|
71 -0.3164148575E-12
|
|
72 0.1157879709E-10
|
|
73 0.2734804211E+00
|
|
74 0.6820872368E+00
|
|
75 0.2236034202E-10
|
|
76 0.2234668162E-10
|
|
77 0.6854496771E-10
|
|
78 -0.4821023510E-09
|
|
79 0.5106331194E-02
|
|
80 0.7316599434E-10
|
|
81 0.9607731296E-10
|
|
82 0.4939656358E+00
|
|
83 -0.5615176497E-10
|
|
84 0.2862416238E-10
|
|
85 0.1126244628E-10
|
|
86 0.3166023289E-12
|
|
87 -0.1157904861E-10
|
|
88 0.2734804211E+00
|
|
89 -0.6820872368E+00
|
|
90 0.2235998275E-10
|
|
91 -0.2499897855E-09
|
|
92 0.9129780588E-10
|
|
93 0.2115162615E+00
|
|
94 -0.5146453328E-10
|
|
95 0.4567177385E-10
|
|
96 0.2499902690E-09
|
|
97 -0.9129781955E-10
|
|
98 -0.2115162615E+00
|
|
99 -0.5146435315E-10
|
|
100 -0.4567117556E-10
|
|
101 -0.1246733000E-09
|
|
102 0.5287652921E-10
|
|
103 -0.1851104476E+00
|
|
104 0.9403991956E-10
|
|
105 0.9811973032E-10
|
|
106 0.1246749089E-09
|
|
107 -0.5287641185E-10
|
|
108 0.1851104476E+00
|
|
109 0.9404014298E-10
|
|
110 -0.9811898588E-10
|
|
Sym= 1
|
|
Ene= 2.60820641116938
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.1650294237E+00
|
|
2 -0.8485962380E+00
|
|
3 -0.5955018861E+00
|
|
4 -0.1110427148E-14
|
|
5 -0.7520597189E+00
|
|
6 0.9594612709E+00
|
|
7 0.2265919754E-14
|
|
8 -0.2042852406E-01
|
|
9 -0.1822767102E+00
|
|
10 0.3095229620E+00
|
|
11 -0.1464362020E+00
|
|
12 -0.1630866314E+00
|
|
13 0.2834137942E-15
|
|
14 -0.1798260737E-15
|
|
15 0.4616839699E+00
|
|
16 -0.1650294237E+00
|
|
17 -0.8485962380E+00
|
|
18 -0.5955018861E+00
|
|
19 -0.8007138973E-15
|
|
20 0.7520597189E+00
|
|
21 0.9594612709E+00
|
|
22 0.9612156505E-16
|
|
23 0.2042852406E-01
|
|
24 -0.1822767102E+00
|
|
25 0.3095229620E+00
|
|
26 -0.1464362020E+00
|
|
27 -0.1630866314E+00
|
|
28 -0.3777793789E-15
|
|
29 -0.9708189685E-15
|
|
30 -0.4616839699E+00
|
|
31 -0.1838427055E+00
|
|
32 -0.7695731874E+00
|
|
33 0.6526485380E+00
|
|
34 -0.2544494331E-15
|
|
35 -0.2373092595E+00
|
|
36 0.4061325699E-01
|
|
37 -0.1425643198E-15
|
|
38 -0.3683521425E-01
|
|
39 -0.2804053429E+00
|
|
40 -0.6886414427E-01
|
|
41 -0.2533004712E+00
|
|
42 0.3221645974E+00
|
|
43 -0.2124378439E-15
|
|
44 0.9170451272E-15
|
|
45 -0.8993202812E-01
|
|
46 -0.1838427055E+00
|
|
47 -0.7695731874E+00
|
|
48 0.6526485380E+00
|
|
49 -0.3678143022E-15
|
|
50 0.2373092595E+00
|
|
51 0.4061325699E-01
|
|
52 0.1058610878E-14
|
|
53 0.3683521425E-01
|
|
54 -0.2804053429E+00
|
|
55 -0.6886414427E-01
|
|
56 -0.2533004712E+00
|
|
57 0.3221645974E+00
|
|
58 0.9193565096E-15
|
|
59 0.6148178306E-15
|
|
60 0.8993202812E-01
|
|
61 -0.4933324912E-01
|
|
62 -0.2036062028E+00
|
|
63 0.2176073471E+00
|
|
64 0.4859436210E-15
|
|
65 -0.2052218524E+00
|
|
66 0.1712773855E+00
|
|
67 -0.9690511067E-15
|
|
68 0.2161717584E+00
|
|
69 -0.1507249960E+00
|
|
70 -0.1422197541E-01
|
|
71 -0.1431411468E+00
|
|
72 0.1573631101E+00
|
|
73 -0.2019091597E-15
|
|
74 -0.2545537102E-16
|
|
75 0.9718610219E-02
|
|
76 -0.4933324912E-01
|
|
77 -0.2036062028E+00
|
|
78 0.2176073471E+00
|
|
79 -0.1613117238E-14
|
|
80 0.2052218524E+00
|
|
81 0.1712773855E+00
|
|
82 0.7282348377E-15
|
|
83 -0.2161717584E+00
|
|
84 -0.1507249960E+00
|
|
85 -0.1422197541E-01
|
|
86 -0.1431411468E+00
|
|
87 0.1573631101E+00
|
|
88 0.6860691526E-16
|
|
89 0.8677981711E-15
|
|
90 -0.9718610219E-02
|
|
91 0.5354330614E+00
|
|
92 -0.1876533475E+00
|
|
93 -0.3039279462E-15
|
|
94 -0.3086319306E+00
|
|
95 -0.1192964586E-01
|
|
96 0.5354330614E+00
|
|
97 -0.1876533475E+00
|
|
98 -0.3249651797E-16
|
|
99 0.3086319306E+00
|
|
100 -0.1192964586E-01
|
|
101 0.1734422077E+01
|
|
102 -0.3796258752E+00
|
|
103 -0.1950147588E-16
|
|
104 -0.4390601869E+00
|
|
105 0.9392855884E+00
|
|
106 0.1734422077E+01
|
|
107 -0.3796258752E+00
|
|
108 0.3831848720E-16
|
|
109 0.4390601869E+00
|
|
110 0.9392855884E+00
|
|
Sym= 1
|
|
Ene= 2.40841366221870
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.2004978479E+00
|
|
2 0.4355096541E+00
|
|
3 -0.6855760009E+01
|
|
4 -0.5979488431E-11
|
|
5 -0.3236621274E+00
|
|
6 0.6634299816E+00
|
|
7 0.3948318213E-11
|
|
8 0.1471608586E+01
|
|
9 -0.2314209989E+01
|
|
10 0.8125827952E+00
|
|
11 -0.2286874985E+00
|
|
12 -0.5838952971E+00
|
|
13 -0.9663872757E-11
|
|
14 0.8871300348E-11
|
|
15 -0.2961611319E+00
|
|
16 -0.2004978479E+00
|
|
17 -0.4355096541E+00
|
|
18 0.6855760009E+01
|
|
19 0.5980593547E-11
|
|
20 -0.3236621274E+00
|
|
21 -0.6634299816E+00
|
|
22 -0.3949871924E-11
|
|
23 0.1471608586E+01
|
|
24 0.2314209989E+01
|
|
25 -0.8125827952E+00
|
|
26 0.2286874985E+00
|
|
27 0.5838952971E+00
|
|
28 -0.9663842571E-11
|
|
29 -0.8871585846E-11
|
|
30 -0.2961611319E+00
|
|
31 -0.4851910500E-01
|
|
32 -0.9029507591E-01
|
|
33 0.2977841564E+01
|
|
34 -0.8811356846E-11
|
|
35 -0.5420012548E+00
|
|
36 -0.6405374137E+00
|
|
37 -0.5294312591E-11
|
|
38 -0.1509405340E+01
|
|
39 -0.7010394699E+00
|
|
40 -0.1806122808E+00
|
|
41 -0.2441008563E+00
|
|
42 0.4247126221E+00
|
|
43 -0.2011744018E-10
|
|
44 -0.5883040126E-11
|
|
45 -0.2584917877E+00
|
|
46 0.4851910500E-01
|
|
47 0.9029507591E-01
|
|
48 -0.2977841564E+01
|
|
49 0.8810230991E-11
|
|
50 -0.5420012548E+00
|
|
51 0.6405374137E+00
|
|
52 0.5296070309E-11
|
|
53 -0.1509405340E+01
|
|
54 0.7010394699E+00
|
|
55 0.1806122808E+00
|
|
56 0.2441008563E+00
|
|
57 -0.4247126221E+00
|
|
58 -0.2011746865E-10
|
|
59 0.5882988742E-11
|
|
60 -0.2584917877E+00
|
|
61 -0.1736413522E-01
|
|
62 -0.1420499160E+00
|
|
63 -0.1165009909E+01
|
|
64 -0.4530047013E-11
|
|
65 -0.1626011973E+00
|
|
66 0.2681960426E+00
|
|
67 0.1223087012E-10
|
|
68 0.7343846176E+00
|
|
69 0.1242900338E+00
|
|
70 -0.1706722194E-01
|
|
71 -0.3778505713E-01
|
|
72 0.5485227907E-01
|
|
73 -0.4285070664E-11
|
|
74 -0.2207133370E-11
|
|
75 -0.8076849695E-01
|
|
76 0.1736413522E-01
|
|
77 0.1420499160E+00
|
|
78 0.1165009909E+01
|
|
79 0.4529976913E-11
|
|
80 -0.1626011973E+00
|
|
81 -0.2681960426E+00
|
|
82 -0.1223104594E-10
|
|
83 0.7343846176E+00
|
|
84 -0.1242900338E+00
|
|
85 0.1706722194E-01
|
|
86 0.3778505713E-01
|
|
87 -0.5485227907E-01
|
|
88 -0.4285070777E-11
|
|
89 0.2207430830E-11
|
|
90 -0.8076849695E-01
|
|
91 0.6288570527E+00
|
|
92 0.1413760644E+00
|
|
93 0.3056965560E-10
|
|
94 -0.2306469117E+00
|
|
95 0.2460310612E+00
|
|
96 -0.6288570527E+00
|
|
97 -0.1413760644E+00
|
|
98 -0.3056982818E-10
|
|
99 -0.2306469117E+00
|
|
100 -0.2460310612E+00
|
|
101 0.1140149113E+01
|
|
102 -0.7245220487E+00
|
|
103 0.1572905935E-10
|
|
104 -0.5691387522E+00
|
|
105 0.5440316162E+00
|
|
106 -0.1140149113E+01
|
|
107 0.7245220487E+00
|
|
108 -0.1572922170E-10
|
|
109 -0.5691387522E+00
|
|
110 -0.5440316162E+00
|
|
Sym= 1
|
|
Ene= 2.59467779827911
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.2364334181E+00
|
|
2 0.8878005032E+00
|
|
3 -0.1957055829E+01
|
|
4 0.1034540335E-14
|
|
5 -0.3970533551E+00
|
|
6 -0.2898196222E+00
|
|
7 -0.5810755870E-15
|
|
8 0.1211370837E+00
|
|
9 -0.6240720562E+00
|
|
10 0.1931469275E+00
|
|
11 -0.4624095629E+00
|
|
12 0.2692626860E+00
|
|
13 -0.1376418864E-15
|
|
14 0.1674934033E-15
|
|
15 -0.1136743967E+00
|
|
16 0.2364334181E+00
|
|
17 0.8878005032E+00
|
|
18 -0.1957055829E+01
|
|
19 -0.6943987103E-15
|
|
20 0.3970533551E+00
|
|
21 -0.2898196222E+00
|
|
22 0.1856039312E-15
|
|
23 -0.1211370837E+00
|
|
24 -0.6240720562E+00
|
|
25 0.1931469275E+00
|
|
26 -0.4624095629E+00
|
|
27 0.2692626860E+00
|
|
28 -0.3255593099E-15
|
|
29 -0.1582215429E-14
|
|
30 0.1136743967E+00
|
|
31 0.1097842560E-01
|
|
32 0.3413221900E+00
|
|
33 0.2695518405E+01
|
|
34 -0.5456536213E-16
|
|
35 0.3621973016E+00
|
|
36 0.4927776634E+00
|
|
37 0.2059865252E-15
|
|
38 -0.9032267495E+00
|
|
39 -0.3642047703E+00
|
|
40 -0.6001102666E+00
|
|
41 0.1599102483E+00
|
|
42 0.4402000730E+00
|
|
43 -0.9757909659E-15
|
|
44 0.5814165090E-15
|
|
45 -0.2770582401E+00
|
|
46 0.1097842560E-01
|
|
47 0.3413221900E+00
|
|
48 0.2695518405E+01
|
|
49 -0.7991622998E-15
|
|
50 -0.3621973016E+00
|
|
51 0.4927776634E+00
|
|
52 0.4613429149E-15
|
|
53 0.9032267495E+00
|
|
54 -0.3642047703E+00
|
|
55 -0.6001102666E+00
|
|
56 0.1599102483E+00
|
|
57 0.4402000730E+00
|
|
58 0.4033416620E-15
|
|
59 -0.9079632169E-15
|
|
60 0.2770582401E+00
|
|
61 0.2488703918E+00
|
|
62 0.9499143893E+00
|
|
63 -0.2254459561E+01
|
|
64 -0.8201815829E-15
|
|
65 -0.5173798185E+00
|
|
66 0.3123547382E+00
|
|
67 -0.6483808656E-16
|
|
68 0.1529339820E+00
|
|
69 0.5600153603E+00
|
|
70 0.4344555233E+00
|
|
71 -0.2623332694E+00
|
|
72 -0.1721222485E+00
|
|
73 0.1714228237E-15
|
|
74 0.2789238422E-15
|
|
75 0.3036020994E+00
|
|
76 0.2488703918E+00
|
|
77 0.9499143893E+00
|
|
78 -0.2254459561E+01
|
|
79 -0.2118696544E-15
|
|
80 0.5173798185E+00
|
|
81 0.3123547382E+00
|
|
82 0.1048619567E-14
|
|
83 -0.1529339820E+00
|
|
84 0.5600153603E+00
|
|
85 0.4344555233E+00
|
|
86 -0.2623332694E+00
|
|
87 -0.1721222485E+00
|
|
88 0.2230873820E-15
|
|
89 0.4899163833E-15
|
|
90 -0.3036020994E+00
|
|
91 -0.8227766602E+00
|
|
92 0.2931393434E+00
|
|
93 0.8090374324E-15
|
|
94 0.5052615700E+00
|
|
95 0.1419535537E+00
|
|
96 -0.8227766602E+00
|
|
97 0.2931393434E+00
|
|
98 0.1780538507E-15
|
|
99 -0.5052615700E+00
|
|
100 0.1419535537E+00
|
|
101 -0.2086079218E+00
|
|
102 -0.2026406482E-01
|
|
103 0.2068440422E-15
|
|
104 0.3223936310E+00
|
|
105 0.6382902855E-01
|
|
106 -0.2086079218E+00
|
|
107 -0.2026406482E-01
|
|
108 -0.5739763756E-15
|
|
109 -0.3223936310E+00
|
|
110 0.6382902855E-01
|
|
Sym= 1
|
|
Ene= 0.961212549878793
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.8332283066E-11
|
|
2 -0.3712429797E-10
|
|
3 0.3536958288E-09
|
|
4 -0.4810012415E-01
|
|
5 0.1210736526E-10
|
|
6 0.2585414908E-10
|
|
7 -0.3370699713E-01
|
|
8 -0.7140619178E-09
|
|
9 -0.5064749123E-09
|
|
10 0.1123437515E-10
|
|
11 0.1017473482E-10
|
|
12 -0.2140910917E-10
|
|
13 -0.2411424280E+00
|
|
14 -0.2093603455E+00
|
|
15 -0.6912614067E-10
|
|
16 0.8332338265E-11
|
|
17 0.3712470781E-10
|
|
18 -0.3536973663E-09
|
|
19 0.4810012415E-01
|
|
20 0.1210793617E-10
|
|
21 -0.2585404472E-10
|
|
22 0.3370699713E-01
|
|
23 -0.7140624560E-09
|
|
24 0.5064738967E-09
|
|
25 -0.1123425997E-10
|
|
26 -0.1017451732E-10
|
|
27 0.2140877649E-10
|
|
28 -0.2411424280E+00
|
|
29 0.2093603455E+00
|
|
30 -0.6912624960E-10
|
|
31 -0.6172646034E-11
|
|
32 -0.2607930087E-10
|
|
33 0.4132211125E-09
|
|
34 -0.8529985140E-01
|
|
35 -0.1601664514E-10
|
|
36 -0.1237075885E-09
|
|
37 0.7055712962E-01
|
|
38 0.2401319171E-09
|
|
39 -0.3572588002E-09
|
|
40 0.1634614046E-10
|
|
41 0.6593755212E-10
|
|
42 -0.8228371934E-10
|
|
43 -0.3176234133E-01
|
|
44 -0.4705470274E+00
|
|
45 0.6227506005E-10
|
|
46 0.6172748897E-11
|
|
47 0.2607944046E-10
|
|
48 -0.4132203071E-09
|
|
49 0.8529985140E-01
|
|
50 -0.1601655746E-10
|
|
51 0.1237077659E-09
|
|
52 -0.7055712962E-01
|
|
53 0.2401328700E-09
|
|
54 0.3572583755E-09
|
|
55 -0.1634623060E-10
|
|
56 -0.6593727716E-10
|
|
57 0.8228353452E-10
|
|
58 -0.3176234133E-01
|
|
59 0.4705470274E+00
|
|
60 0.6227504517E-10
|
|
61 -0.2019759148E-10
|
|
62 -0.6195400950E-10
|
|
63 0.4357405495E-09
|
|
64 -0.6698737711E-02
|
|
65 0.6612953078E-10
|
|
66 -0.8683837480E-10
|
|
67 -0.9383350912E-01
|
|
68 -0.5075178852E-10
|
|
69 -0.2587055887E-10
|
|
70 -0.1017939854E-10
|
|
71 -0.2860465138E-12
|
|
72 0.1046544505E-10
|
|
73 0.8457152611E+00
|
|
74 -0.2943722601E+00
|
|
75 0.2020986660E-10
|
|
76 0.2019759228E-10
|
|
77 0.6195413244E-10
|
|
78 -0.4357409301E-09
|
|
79 0.6698737711E-02
|
|
80 0.6612940842E-10
|
|
81 0.8683808217E-10
|
|
82 0.9383350912E-01
|
|
83 -0.5075170829E-10
|
|
84 0.2587090976E-10
|
|
85 0.1017943764E-10
|
|
86 0.2860507839E-12
|
|
87 -0.1046548843E-10
|
|
88 0.8457152611E+00
|
|
89 0.2943722601E+00
|
|
90 0.2020981750E-10
|
|
91 -0.2259504052E-09
|
|
92 0.8251828556E-10
|
|
93 0.5433536665E-01
|
|
94 -0.4651518638E-10
|
|
95 0.4127931944E-10
|
|
96 0.2259499453E-09
|
|
97 -0.8251698791E-10
|
|
98 -0.5433536665E-01
|
|
99 -0.4651557068E-10
|
|
100 -0.4127926411E-10
|
|
101 -0.1126852392E-09
|
|
102 0.4779129891E-10
|
|
103 -0.4572222509E-02
|
|
104 0.8499673601E-10
|
|
105 0.8868343143E-10
|
|
106 0.1126851236E-09
|
|
107 -0.4779130617E-10
|
|
108 0.4572222509E-02
|
|
109 0.8499693570E-10
|
|
110 -0.8868335324E-10
|
|
Sym= 1
|
|
Ene= 2.59461722874044
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.2323284401E+00
|
|
2 0.8280401535E+00
|
|
3 -0.5066244611E+01
|
|
4 0.2740055900E-10
|
|
5 0.6706188894E+00
|
|
6 -0.4338707852E-01
|
|
7 -0.1809448481E-10
|
|
8 0.2947393993E+00
|
|
9 -0.2614507876E+01
|
|
10 0.1786796832E+00
|
|
11 -0.5158230368E+00
|
|
12 0.3371433535E+00
|
|
13 0.4428402966E-10
|
|
14 -0.4065165457E-10
|
|
15 -0.4561054894E+00
|
|
16 -0.2323284401E+00
|
|
17 -0.8280401535E+00
|
|
18 0.5066244611E+01
|
|
19 -0.2740175829E-10
|
|
20 0.6706188894E+00
|
|
21 0.4338707852E-01
|
|
22 0.1809698818E-10
|
|
23 0.2947393993E+00
|
|
24 0.2614507876E+01
|
|
25 -0.1786796832E+00
|
|
26 0.5158230368E+00
|
|
27 -0.3371433535E+00
|
|
28 0.4428373009E-10
|
|
29 0.4065200040E-10
|
|
30 -0.4561054894E+00
|
|
31 0.7803470259E-01
|
|
32 0.5618066788E+00
|
|
33 0.4140383975E+01
|
|
34 0.4037357714E-10
|
|
35 0.2854216568E+00
|
|
36 0.2942355722E+00
|
|
37 0.2426251495E-10
|
|
38 -0.1912757233E+01
|
|
39 -0.1261121707E+01
|
|
40 -0.4165710192E+00
|
|
41 0.4512087237E+00
|
|
42 -0.3463770683E-01
|
|
43 0.9218419640E-10
|
|
44 0.2695753243E-10
|
|
45 -0.5485024469E+00
|
|
46 -0.7803470259E-01
|
|
47 -0.5618066788E+00
|
|
48 -0.4140383975E+01
|
|
49 -0.4037313807E-10
|
|
50 0.2854216568E+00
|
|
51 -0.2942355722E+00
|
|
52 -0.2426424202E-10
|
|
53 -0.1912757233E+01
|
|
54 0.1261121707E+01
|
|
55 0.4165710192E+00
|
|
56 -0.4512087237E+00
|
|
57 0.3463770683E-01
|
|
58 0.9218391404E-10
|
|
59 -0.2695748585E-10
|
|
60 -0.5485024469E+00
|
|
61 0.3640116158E+00
|
|
62 0.1276765303E+01
|
|
63 -0.4784659981E+01
|
|
64 0.2075763538E-10
|
|
65 0.8123185692E-02
|
|
66 0.2484251366E+00
|
|
67 -0.5604489564E-10
|
|
68 0.1544687781E+01
|
|
69 0.1130762997E+01
|
|
70 0.5648917750E+00
|
|
71 -0.9934030325E-01
|
|
72 -0.4655514718E+00
|
|
73 0.1963522887E-10
|
|
74 0.1011444112E-10
|
|
75 -0.1801830939E+00
|
|
76 -0.3640116158E+00
|
|
77 -0.1276765303E+01
|
|
78 0.4784659981E+01
|
|
79 -0.2075741529E-10
|
|
80 0.8123185692E-02
|
|
81 -0.2484251366E+00
|
|
82 0.5604497384E-10
|
|
83 0.1544687781E+01
|
|
84 -0.1130762997E+01
|
|
85 -0.5648917750E+00
|
|
86 0.9934030325E-01
|
|
87 0.4655514718E+00
|
|
88 0.1963513371E-10
|
|
89 -0.1011478595E-10
|
|
90 -0.1801830939E+00
|
|
91 -0.9033839675E+00
|
|
92 0.6333349701E+00
|
|
93 -0.1400793772E-09
|
|
94 0.5429335977E+00
|
|
95 0.4117074478E+00
|
|
96 0.9033839675E+00
|
|
97 -0.6333349701E+00
|
|
98 0.1400794190E-09
|
|
99 0.5429335977E+00
|
|
100 -0.4117074478E+00
|
|
101 -0.7831462293E+00
|
|
102 -0.1999825910E+00
|
|
103 -0.7207523219E-10
|
|
104 0.2208904768E+00
|
|
105 -0.1356531917E+00
|
|
106 0.7831462293E+00
|
|
107 0.1999825910E+00
|
|
108 0.7207498045E-10
|
|
109 0.2208904768E+00
|
|
110 0.1356531917E+00
|
|
Sym= 1
|
|
Ene= 2.38602085206887
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.3342605302E+00
|
|
2 -0.1350566687E+01
|
|
3 0.1680754662E+01
|
|
4 -0.1772343897E-14
|
|
5 0.4402367631E-01
|
|
6 -0.5083239268E+00
|
|
7 0.1002549655E-14
|
|
8 0.2733345621E+00
|
|
9 0.3950231858E+00
|
|
10 -0.8177242010E-01
|
|
11 0.4211491206E+00
|
|
12 -0.3393765140E+00
|
|
13 0.8975385216E-15
|
|
14 0.2735374404E-15
|
|
15 -0.9610699190E-01
|
|
16 -0.3342605302E+00
|
|
17 -0.1350566687E+01
|
|
18 0.1680754662E+01
|
|
19 -0.2374930608E-16
|
|
20 -0.4402367631E-01
|
|
21 -0.5083239268E+00
|
|
22 0.3761604667E-15
|
|
23 -0.2733345621E+00
|
|
24 0.3950231858E+00
|
|
25 -0.8177242010E-01
|
|
26 0.4211491206E+00
|
|
27 -0.3393765140E+00
|
|
28 0.6353096474E-15
|
|
29 0.1078238162E-14
|
|
30 0.9610699190E-01
|
|
31 0.4796045493E-01
|
|
32 0.1905347620E+00
|
|
33 -0.4003735659E+00
|
|
34 -0.9416839021E-15
|
|
35 0.6970915289E-01
|
|
36 -0.3496607989E+00
|
|
37 0.7126732686E-15
|
|
38 -0.7611994043E-02
|
|
39 0.6992750843E+00
|
|
40 -0.4278086838E-01
|
|
41 -0.1064372873E+00
|
|
42 0.1492181211E+00
|
|
43 0.8731255813E-15
|
|
44 -0.2498996962E-16
|
|
45 0.9272895522E+00
|
|
46 0.4796045493E-01
|
|
47 0.1905347620E+00
|
|
48 -0.4003735659E+00
|
|
49 -0.6333756647E-15
|
|
50 -0.6970915289E-01
|
|
51 -0.3496607989E+00
|
|
52 0.9574568357E-16
|
|
53 0.7611994043E-02
|
|
54 0.6992750843E+00
|
|
55 -0.4278086838E-01
|
|
56 -0.1064372873E+00
|
|
57 0.1492181211E+00
|
|
58 -0.9006086779E-16
|
|
59 0.4792508671E-15
|
|
60 -0.9272895522E+00
|
|
61 0.2545001252E+00
|
|
62 0.1131654498E+01
|
|
63 -0.1094738537E+01
|
|
64 0.1555395570E-14
|
|
65 -0.1925951842E+00
|
|
66 -0.3364756255E+00
|
|
67 -0.1629061976E-14
|
|
68 0.3501663011E-01
|
|
69 0.1114492922E+00
|
|
70 0.5052799378E-01
|
|
71 -0.5109495039E+00
|
|
72 0.4604215039E+00
|
|
73 -0.2355068226E-15
|
|
74 -0.2980085029E-15
|
|
75 0.2028336600E-04
|
|
76 0.2545001252E+00
|
|
77 0.1131654498E+01
|
|
78 -0.1094738537E+01
|
|
79 -0.2761223427E-15
|
|
80 0.1925951842E+00
|
|
81 -0.3364756255E+00
|
|
82 0.3015891787E-15
|
|
83 -0.3501663011E-01
|
|
84 0.1114492922E+00
|
|
85 0.5052799378E-01
|
|
86 -0.5109495039E+00
|
|
87 0.4604215039E+00
|
|
88 0.3529061918E-15
|
|
89 -0.4701129730E-15
|
|
90 -0.2028336600E-04
|
|
91 -0.6512092249E-01
|
|
92 -0.1131881888E-01
|
|
93 -0.1628582719E-14
|
|
94 0.1002927617E+00
|
|
95 -0.5173935272E+00
|
|
96 -0.6512092249E-01
|
|
97 -0.1131881888E-01
|
|
98 0.3692264715E-15
|
|
99 -0.1002927617E+00
|
|
100 -0.5173935272E+00
|
|
101 -0.1311517644E+00
|
|
102 -0.2519323201E-01
|
|
103 -0.1174631569E-14
|
|
104 -0.1974640383E+00
|
|
105 -0.1257125142E+00
|
|
106 -0.1311517644E+00
|
|
107 -0.2519323201E-01
|
|
108 0.5749751919E-15
|
|
109 0.1974640383E+00
|
|
110 -0.1257125142E+00
|
|
Sym= 1
|
|
Ene= 2.44980440896796
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.2404192640E+00
|
|
2 -0.1011094107E+01
|
|
3 0.1087462564E+01
|
|
4 0.4561126096E-11
|
|
5 0.5835485074E+00
|
|
6 0.3893314572E+00
|
|
7 -0.3012522073E-11
|
|
8 -0.1901507117E+01
|
|
9 -0.7667911377E+00
|
|
10 0.7357952047E-01
|
|
11 -0.8791351977E+00
|
|
12 0.8055556775E+00
|
|
13 0.7370238550E-11
|
|
14 -0.6765816794E-11
|
|
15 0.8403904139E+00
|
|
16 0.2404192640E+00
|
|
17 0.1011094107E+01
|
|
18 -0.1087462564E+01
|
|
19 -0.4560194339E-11
|
|
20 0.5835485074E+00
|
|
21 -0.3893314572E+00
|
|
22 0.3011160666E-11
|
|
23 -0.1901507117E+01
|
|
24 0.7667911377E+00
|
|
25 -0.7357952047E-01
|
|
26 0.8791351977E+00
|
|
27 -0.8055556775E+00
|
|
28 0.7370435137E-11
|
|
29 0.6765665429E-11
|
|
30 0.8403904139E+00
|
|
31 -0.4015266101E+00
|
|
32 -0.1636726397E+01
|
|
33 0.1674596050E+01
|
|
34 0.6718930003E-11
|
|
35 0.1951633277E+00
|
|
36 0.5141750346E+00
|
|
37 0.4038885582E-11
|
|
38 -0.7130828047E-01
|
|
39 -0.1425094408E+01
|
|
40 -0.3633036802E-01
|
|
41 -0.1456518490E+00
|
|
42 0.1819822191E+00
|
|
43 0.1534239857E-10
|
|
44 0.4486498866E-11
|
|
45 -0.5459043564E+00
|
|
46 0.4015266101E+00
|
|
47 0.1636726397E+01
|
|
48 -0.1674596050E+01
|
|
49 -0.6719619200E-11
|
|
50 0.1951633277E+00
|
|
51 -0.5141750346E+00
|
|
52 -0.4037544406E-11
|
|
53 -0.7130828047E-01
|
|
54 0.1425094408E+01
|
|
55 0.3633036802E-01
|
|
56 0.1456518490E+00
|
|
57 -0.1819822191E+00
|
|
58 0.1534226668E-10
|
|
59 -0.4486683064E-11
|
|
60 -0.5459043564E+00
|
|
61 -0.1855480220E+00
|
|
62 -0.8088408520E+00
|
|
63 0.7085851061E+00
|
|
64 0.3454530031E-11
|
|
65 -0.1098654467E+00
|
|
66 0.3087179860E+00
|
|
67 -0.9327717179E-11
|
|
68 0.8211894441E+00
|
|
69 -0.5427309191E+00
|
|
70 0.1360917396E-01
|
|
71 -0.1528035770E+00
|
|
72 0.1391944030E+00
|
|
73 0.3267917668E-11
|
|
74 0.1683291184E-11
|
|
75 0.3874574538E-01
|
|
76 0.1855480220E+00
|
|
77 0.8088408520E+00
|
|
78 -0.7085851061E+00
|
|
79 -0.3454721935E-11
|
|
80 -0.1098654467E+00
|
|
81 -0.3087179860E+00
|
|
82 0.9327626076E-11
|
|
83 0.8211894441E+00
|
|
84 0.5427309191E+00
|
|
85 -0.1360917396E-01
|
|
86 0.1528035770E+00
|
|
87 -0.1391944030E+00
|
|
88 0.3267899181E-11
|
|
89 -0.1683353976E-11
|
|
90 0.3874574538E-01
|
|
91 0.2506072403E+00
|
|
92 -0.7713695995E-01
|
|
93 -0.2331359827E-10
|
|
94 -0.2029696040E+00
|
|
95 0.2441009516E+00
|
|
96 -0.2506072403E+00
|
|
97 0.7713695995E-01
|
|
98 0.2331365784E-10
|
|
99 -0.2029696040E+00
|
|
100 -0.2441009516E+00
|
|
101 0.5837237086E+00
|
|
102 -0.1472172794E+00
|
|
103 -0.1199572310E-10
|
|
104 0.4510614919E+00
|
|
105 0.5968230250E+00
|
|
106 -0.5837237086E+00
|
|
107 0.1472172794E+00
|
|
108 0.1199566884E-10
|
|
109 0.4510614919E+00
|
|
110 -0.5968230250E+00
|
|
Sym= 1
|
|
Ene= 2.98973539518710
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 0.6132444061E-01
|
|
2 0.3411221916E+00
|
|
3 0.5129384653E+00
|
|
4 -0.8338764966E-15
|
|
5 -0.3941065644E-01
|
|
6 -0.5914069773E+00
|
|
7 0.5359409938E-15
|
|
8 0.1378051243E+00
|
|
9 0.2907208785E+00
|
|
10 -0.2226326570E+00
|
|
11 -0.3603847427E+00
|
|
12 0.5830169217E+00
|
|
13 -0.1547780616E-15
|
|
14 -0.4367248871E-15
|
|
15 -0.4854919807E+00
|
|
16 0.6132444061E-01
|
|
17 0.3411221916E+00
|
|
18 0.5129384653E+00
|
|
19 -0.7503546042E-15
|
|
20 0.3941065644E-01
|
|
21 -0.5914069773E+00
|
|
22 0.1107869040E-14
|
|
23 -0.1378051243E+00
|
|
24 0.2907208785E+00
|
|
25 -0.2226326570E+00
|
|
26 -0.3603847427E+00
|
|
27 0.5830169217E+00
|
|
28 0.1042661399E-16
|
|
29 -0.2346684860E-15
|
|
30 0.4854919807E+00
|
|
31 -0.1250242726E+00
|
|
32 -0.6470141161E+00
|
|
33 -0.7912626008E+00
|
|
34 0.8618143223E-15
|
|
35 -0.7094009202E+00
|
|
36 -0.1358358492E+00
|
|
37 -0.9702796144E-15
|
|
38 0.2580121677E+00
|
|
39 0.1130754267E+00
|
|
40 0.3165358125E+00
|
|
41 -0.1143405942E+01
|
|
42 0.8268703377E+00
|
|
43 -0.5570323859E-15
|
|
44 -0.3639492334E-15
|
|
45 -0.2641108107E+00
|
|
46 -0.1250242726E+00
|
|
47 -0.6470141161E+00
|
|
48 -0.7912626008E+00
|
|
49 0.8992163245E-15
|
|
50 0.7094009202E+00
|
|
51 -0.1358358492E+00
|
|
52 -0.1078185618E-14
|
|
53 -0.2580121677E+00
|
|
54 0.1130754267E+00
|
|
55 0.3165358125E+00
|
|
56 -0.1143405942E+01
|
|
57 0.8268703377E+00
|
|
58 0.5825265157E-15
|
|
59 0.6377968584E-16
|
|
60 0.2641108107E+00
|
|
61 -0.1906720407E+00
|
|
62 -0.7673462221E+00
|
|
63 0.8858448652E+00
|
|
64 0.2396473129E-15
|
|
65 -0.2166908593E+00
|
|
66 0.2441463823E+00
|
|
67 0.1221110725E-16
|
|
68 0.2694152934E-01
|
|
69 -0.3894875483E+00
|
|
70 -0.1374719366E+00
|
|
71 -0.1527146372E+00
|
|
72 0.2901865721E+00
|
|
73 -0.2951815227E-16
|
|
74 0.3090500224E-15
|
|
75 0.1961665168E+00
|
|
76 -0.1906720407E+00
|
|
77 -0.7673462221E+00
|
|
78 0.8858448652E+00
|
|
79 0.3484465181E-16
|
|
80 0.2166908593E+00
|
|
81 0.2441463823E+00
|
|
82 0.7285648983E-16
|
|
83 -0.2694152934E-01
|
|
84 -0.3894875483E+00
|
|
85 -0.1374719366E+00
|
|
86 -0.1527146372E+00
|
|
87 0.2901865721E+00
|
|
88 -0.6074479051E-16
|
|
89 0.3565190488E-15
|
|
90 -0.1961665168E+00
|
|
91 0.1922628423E+01
|
|
92 -0.7302458151E+00
|
|
93 0.5652261287E-15
|
|
94 -0.8045256800E+00
|
|
95 -0.1864627014E-01
|
|
96 0.1922628423E+01
|
|
97 -0.7302458151E+00
|
|
98 -0.2698415625E-15
|
|
99 0.8045256800E+00
|
|
100 -0.1864627014E-01
|
|
101 -0.1182040474E+01
|
|
102 0.4536820294E+00
|
|
103 0.8532007264E-16
|
|
104 0.4315166321E+00
|
|
105 -0.3217061500E+00
|
|
106 -0.1182040474E+01
|
|
107 0.4536820294E+00
|
|
108 -0.2497487287E-15
|
|
109 -0.4315166321E+00
|
|
110 -0.3217061500E+00
|
|
Sym= 1
|
|
Ene= 2.04650638676189
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.2891924239E-01
|
|
2 0.3419569560E-01
|
|
3 0.2074495361E+01
|
|
4 0.1688179381E-10
|
|
5 0.2318081994E+00
|
|
6 -0.3091526617E+00
|
|
7 -0.1114890160E-10
|
|
8 -0.1101031029E+01
|
|
9 0.3837978398E+00
|
|
10 -0.3206635701E+00
|
|
11 0.3652534220E-01
|
|
12 0.2841382278E+00
|
|
13 0.2728143977E-10
|
|
14 -0.2504424206E-10
|
|
15 -0.5461635101E+00
|
|
16 0.2891924239E-01
|
|
17 -0.3419569560E-01
|
|
18 -0.2074495361E+01
|
|
19 -0.1688114633E-10
|
|
20 0.2318081994E+00
|
|
21 0.3091526617E+00
|
|
22 0.1114776940E-10
|
|
23 -0.1101031029E+01
|
|
24 -0.3837978398E+00
|
|
25 0.3206635701E+00
|
|
26 -0.3652534220E-01
|
|
27 -0.2841382278E+00
|
|
28 0.2728163060E-10
|
|
29 0.2504411021E-10
|
|
30 -0.5461635101E+00
|
|
31 -0.1789868708E+00
|
|
32 -0.9051542036E+00
|
|
33 -0.1177889421E+01
|
|
34 0.2487147904E-10
|
|
35 0.3701126173E+00
|
|
36 -0.7977315867E+00
|
|
37 0.1494938978E-10
|
|
38 0.3648805778E+00
|
|
39 -0.5310632345E+00
|
|
40 0.2378561116E+00
|
|
41 -0.8796220399E-01
|
|
42 -0.1498949111E+00
|
|
43 0.5679146189E-10
|
|
44 0.1660739361E-10
|
|
45 0.1188814870E+00
|
|
46 0.1789868708E+00
|
|
47 0.9051542036E+00
|
|
48 0.1177889421E+01
|
|
49 -0.2487287864E-10
|
|
50 0.3701126173E+00
|
|
51 0.7977315867E+00
|
|
52 -0.1494724487E-10
|
|
53 0.3648805778E+00
|
|
54 0.5310632345E+00
|
|
55 -0.2378561116E+00
|
|
56 0.8796220399E-01
|
|
57 0.1498949111E+00
|
|
58 0.5679123481E-10
|
|
59 -0.1660749983E-10
|
|
60 0.1188814870E+00
|
|
61 -0.1654577238E+00
|
|
62 -0.6483439672E+00
|
|
63 0.1323977221E+01
|
|
64 0.1278778411E-10
|
|
65 0.1736653557E+00
|
|
66 -0.6893063841E-01
|
|
67 -0.3452760930E-10
|
|
68 0.1291545877E+01
|
|
69 -0.9425408643E+00
|
|
70 -0.1711627507E+00
|
|
71 -0.4001457932E+00
|
|
72 0.5713085439E+00
|
|
73 0.1209679407E-10
|
|
74 0.6231152893E-11
|
|
75 -0.7731269974E+00
|
|
76 0.1654577238E+00
|
|
77 0.6483439672E+00
|
|
78 -0.1323977221E+01
|
|
79 -0.1278816732E-10
|
|
80 0.1736653557E+00
|
|
81 0.6893063841E-01
|
|
82 0.3452766245E-10
|
|
83 0.1291545877E+01
|
|
84 0.9425408643E+00
|
|
85 0.1711627507E+00
|
|
86 0.4001457932E+00
|
|
87 -0.5713085439E+00
|
|
88 0.1209679061E-10
|
|
89 -0.6231044106E-11
|
|
90 -0.7731269974E+00
|
|
91 0.2412388344E+00
|
|
92 -0.1069666949E+00
|
|
93 -0.8629819238E-10
|
|
94 -0.9555924629E-01
|
|
95 0.5102085604E-01
|
|
96 -0.2412388344E+00
|
|
97 0.1069666949E+00
|
|
98 0.8629819211E-10
|
|
99 -0.9555924629E-01
|
|
100 -0.5102085604E-01
|
|
101 -0.1048183001E+01
|
|
102 0.5310002669E+00
|
|
103 -0.4440330805E-10
|
|
104 0.2280098350E+00
|
|
105 -0.4082487533E+00
|
|
106 0.1048183001E+01
|
|
107 -0.5310002669E+00
|
|
108 0.4440306265E-10
|
|
109 0.2280098350E+00
|
|
110 0.4082487533E+00
|
|
Sym= 1
|
|
Ene= 3.10664490515567
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.2975191417E-01
|
|
2 0.6524389591E-01
|
|
3 0.3834375175E+01
|
|
4 -0.8735645390E-12
|
|
5 0.4298929951E+00
|
|
6 0.5168811796E-01
|
|
7 0.5773225276E-12
|
|
8 -0.6081519037E+00
|
|
9 0.1550200315E+01
|
|
10 -0.3226965555E+00
|
|
11 -0.2284241197E+00
|
|
12 0.5511206746E+00
|
|
13 -0.1411216636E-11
|
|
14 0.1295643418E-11
|
|
15 -0.5189161114E+00
|
|
16 0.2975191417E-01
|
|
17 -0.6524389591E-01
|
|
18 -0.3834375175E+01
|
|
19 0.8731549868E-12
|
|
20 0.4298929951E+00
|
|
21 -0.5168811796E-01
|
|
22 -0.5764171099E-12
|
|
23 -0.6081519037E+00
|
|
24 -0.1550200315E+01
|
|
25 0.3226965555E+00
|
|
26 0.2284241197E+00
|
|
27 -0.5511206746E+00
|
|
28 -0.1411248393E-11
|
|
29 -0.1295777601E-11
|
|
30 -0.5189161114E+00
|
|
31 0.5996790109E-01
|
|
32 0.7239501241E-01
|
|
33 -0.3112705989E+01
|
|
34 -0.1287205333E-11
|
|
35 -0.2198480812E+00
|
|
36 -0.4987191560E-01
|
|
37 -0.7731187655E-12
|
|
38 0.1652013393E+01
|
|
39 0.9372848477E+00
|
|
40 0.3389828407E+00
|
|
41 -0.3527387552E+00
|
|
42 0.1375469575E-01
|
|
43 -0.2937594080E-11
|
|
44 -0.8592281283E-12
|
|
45 -0.5645920103E+00
|
|
46 -0.5996790109E-01
|
|
47 -0.7239501241E-01
|
|
48 0.3112705989E+01
|
|
49 0.1287077560E-11
|
|
50 -0.2198480812E+00
|
|
51 0.4987191560E-01
|
|
52 0.7726648965E-12
|
|
53 0.1652013393E+01
|
|
54 -0.9372848477E+00
|
|
55 -0.3389828407E+00
|
|
56 0.3527387552E+00
|
|
57 -0.1375469575E-01
|
|
58 -0.2937966295E-11
|
|
59 0.8591046472E-12
|
|
60 -0.5645920103E+00
|
|
61 -0.3927405818E+00
|
|
62 -0.1275624084E+01
|
|
63 0.4888266734E+01
|
|
64 -0.6612466575E-12
|
|
65 -0.6006477292E+00
|
|
66 0.1161974249E+00
|
|
67 0.1785789492E-11
|
|
68 -0.1873438507E+01
|
|
69 -0.5120915850E+00
|
|
70 -0.5672958318E+00
|
|
71 0.1044178070E+01
|
|
72 -0.4768822382E+00
|
|
73 -0.6254221745E-12
|
|
74 -0.3225994109E-12
|
|
75 -0.1672513418E-01
|
|
76 0.3927405818E+00
|
|
77 0.1275624084E+01
|
|
78 -0.4888266734E+01
|
|
79 0.6615104257E-12
|
|
80 -0.6006477292E+00
|
|
81 -0.1161974249E+00
|
|
82 -0.1785680368E-11
|
|
83 -0.1873438507E+01
|
|
84 0.5120915850E+00
|
|
85 0.5672958318E+00
|
|
86 -0.1044178070E+01
|
|
87 0.4768822382E+00
|
|
88 -0.6255257742E-12
|
|
89 0.3224945492E-12
|
|
90 -0.1672513418E-01
|
|
91 0.6652715745E+00
|
|
92 -0.5793438806E+00
|
|
93 0.4464253210E-11
|
|
94 -0.4103834405E+00
|
|
95 0.2249140647E+00
|
|
96 -0.6652715745E+00
|
|
97 0.5793438806E+00
|
|
98 -0.4464391607E-11
|
|
99 -0.4103834405E+00
|
|
100 -0.2249140647E+00
|
|
101 -0.1074074618E+01
|
|
102 0.7662459884E+00
|
|
103 0.2296948329E-11
|
|
104 0.2597226176E+00
|
|
105 -0.3839427773E+00
|
|
106 0.1074074618E+01
|
|
107 -0.7662459884E+00
|
|
108 -0.2297038042E-11
|
|
109 0.2597226176E+00
|
|
110 0.3839427773E+00
|
|
Sym= 1
|
|
Ene= 2.77210092153536
|
|
Spin= Alpha
|
|
Occup= 0.000000000000000E+000
|
|
1 -0.8348372159E-01
|
|
2 -0.2504896110E+00
|
|
3 0.5068844923E+00
|
|
4 -0.9967615770E-11
|
|
5 0.2672243420E+00
|
|
6 -0.5055695888E+00
|
|
7 0.6583321183E-11
|
|
8 0.2840436601E+00
|
|
9 0.2699198489E-01
|
|
10 -0.2059707627E+00
|
|
11 -0.4299111074E+00
|
|
12 0.6358861634E+00
|
|
13 -0.1610697383E-10
|
|
14 0.1478617275E-10
|
|
15 -0.1402382997E+01
|
|
16 0.8348372159E-01
|
|
17 0.2504896110E+00
|
|
18 -0.5068844923E+00
|
|
19 0.9965949181E-11
|
|
20 0.2672243420E+00
|
|
21 0.5055695888E+00
|
|
22 -0.6580758548E-11
|
|
23 0.2840436601E+00
|
|
24 -0.2699198489E-01
|
|
25 0.2059707627E+00
|
|
26 0.4299111074E+00
|
|
27 -0.6358861634E+00
|
|
28 -0.1610732952E-10
|
|
29 -0.1478578940E-10
|
|
30 -0.1402382997E+01
|
|
31 0.5937087175E-01
|
|
32 0.2829719569E+00
|
|
33 0.4940487884E-02
|
|
34 -0.1468362110E-10
|
|
35 -0.4875996886E+00
|
|
36 -0.2038910950E-01
|
|
37 -0.8827082591E-11
|
|
38 -0.3177761922E+00
|
|
39 0.3741228697E+00
|
|
40 -0.1551530123E-01
|
|
41 -0.1092958306E+01
|
|
42 0.1108473608E+01
|
|
43 -0.3353002104E-10
|
|
44 -0.9804846298E-11
|
|
45 -0.2051092833E+00
|
|
46 -0.5937087175E-01
|
|
47 -0.2829719569E+00
|
|
48 -0.4940487884E-02
|
|
49 0.1468550685E-10
|
|
50 -0.4875996886E+00
|
|
51 0.2038910950E-01
|
|
52 0.8823782859E-11
|
|
53 -0.3177761922E+00
|
|
54 -0.3741228697E+00
|
|
55 0.1551530123E-01
|
|
56 0.1092958306E+01
|
|
57 -0.1108473608E+01
|
|
58 -0.3352901208E-10
|
|
59 0.9805239458E-11
|
|
60 -0.2051092833E+00
|
|
61 0.1646610619E-01
|
|
62 -0.9522101369E-01
|
|
63 -0.1244582064E+01
|
|
64 -0.7549995659E-11
|
|
65 -0.3389490221E-01
|
|
66 0.1478929709E+00
|
|
67 0.2038501002E-10
|
|
68 0.2167285404E-01
|
|
69 0.1389716717E+00
|
|
70 0.2534691059E+00
|
|
71 -0.5226607486E+00
|
|
72 0.2691916426E+00
|
|
73 -0.7141710561E-11
|
|
74 -0.3679025768E-11
|
|
75 0.6989974515E+00
|
|
76 -0.1646610619E-01
|
|
77 0.9522101369E-01
|
|
78 0.1244582064E+01
|
|
79 0.7550097340E-11
|
|
80 -0.3389490221E-01
|
|
81 -0.1478929709E+00
|
|
82 -0.2038467088E-10
|
|
83 0.2167285404E-01
|
|
84 -0.1389716717E+00
|
|
85 -0.2534691059E+00
|
|
86 0.5226607486E+00
|
|
87 -0.2691916426E+00
|
|
88 -0.7141718497E-11
|
|
89 0.3678712062E-11
|
|
90 0.6989974515E+00
|
|
91 0.1386080779E+01
|
|
92 -0.5265108664E+00
|
|
93 0.5095045353E-10
|
|
94 -0.4337502967E+00
|
|
95 -0.6363238143E-01
|
|
96 -0.1386080779E+01
|
|
97 0.5265108664E+00
|
|
98 -0.5094994241E-10
|
|
99 -0.4337502967E+00
|
|
100 0.6363238143E-01
|
|
101 -0.1878875078E+01
|
|
102 0.7571736225E+00
|
|
103 0.2621568406E-10
|
|
104 0.3034383072E+00
|
|
105 -0.5396490726E+00
|
|
106 0.1878875078E+01
|
|
107 -0.7571736225E+00
|
|
108 -0.2621533130E-10
|
|
109 0.3034383072E+00
|
|
110 0.5396490726E+00
|