12151 lines
342 KiB
Plaintext
12151 lines
342 KiB
Plaintext
[Molden Format]
|
|
[Atoms] Angs
|
|
N 1 7 -1.4108929722 0.0000000000 0.0000000000
|
|
N 2 7 1.4108929722 0.0000000000 0.0000000000
|
|
C 3 6 -0.6959255704 1.1281460217 0.0000000000
|
|
C 4 6 -0.6959255704 -1.1281460217 0.0000000000
|
|
C 5 6 0.6959255704 1.1281460217 0.0000000000
|
|
C 6 6 0.6959255704 -1.1281460217 0.0000000000
|
|
H 7 1 -1.2448060102 2.0571840290 0.0000000000
|
|
H 8 1 -1.2448060102 -2.0571840290 0.0000000000
|
|
H 9 1 1.2448060102 2.0571840290 0.0000000000
|
|
H 10 1 1.2448060102 -2.0571840290 0.0000000000
|
|
[GTO]
|
|
1 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
|
|
|
|
2 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
|
|
|
|
3 0
|
|
s 9 1.00
|
|
0.6665000000E+04 0.6920000000E-03
|
|
0.1000000000E+04 0.5329000000E-02
|
|
0.2280000000E+03 0.2707700000E-01
|
|
0.6471000000E+02 0.1017180000E+00
|
|
0.2106000000E+02 0.2747400000E+00
|
|
0.7495000000E+01 0.4485640000E+00
|
|
0.2797000000E+01 0.2850740000E+00
|
|
0.5215000000E+00 0.1520400000E-01
|
|
0.1596000000E+00 -0.3191000000E-02
|
|
|
|
s 9 1.00
|
|
0.6665000000E+04 -0.1460000000E-03
|
|
0.1000000000E+04 -0.1154000000E-02
|
|
0.2280000000E+03 -0.5725000000E-02
|
|
0.6471000000E+02 -0.2331200000E-01
|
|
0.2106000000E+02 -0.6395500000E-01
|
|
0.7495000000E+01 -0.1499810000E+00
|
|
0.2797000000E+01 -0.1272620000E+00
|
|
0.5215000000E+00 0.5445290000E+00
|
|
0.1596000000E+00 0.5804960000E+00
|
|
|
|
s 1 1.00
|
|
0.1596000000E+00 0.1000000000E+01
|
|
|
|
p 4 1.00
|
|
0.9439000000E+01 0.3810900000E-01
|
|
0.2002000000E+01 0.2094800000E+00
|
|
0.5456000000E+00 0.5085570000E+00
|
|
0.1517000000E+00 0.4688420000E+00
|
|
|
|
p 1 1.00
|
|
0.1517000000E+00 0.1000000000E+01
|
|
|
|
d 1 1.00
|
|
0.5500000000E+00 0.1000000000E+01
|
|
|
|
4 0
|
|
s 9 1.00
|
|
0.6665000000E+04 0.6920000000E-03
|
|
0.1000000000E+04 0.5329000000E-02
|
|
0.2280000000E+03 0.2707700000E-01
|
|
0.6471000000E+02 0.1017180000E+00
|
|
0.2106000000E+02 0.2747400000E+00
|
|
0.7495000000E+01 0.4485640000E+00
|
|
0.2797000000E+01 0.2850740000E+00
|
|
0.5215000000E+00 0.1520400000E-01
|
|
0.1596000000E+00 -0.3191000000E-02
|
|
|
|
s 9 1.00
|
|
0.6665000000E+04 -0.1460000000E-03
|
|
0.1000000000E+04 -0.1154000000E-02
|
|
0.2280000000E+03 -0.5725000000E-02
|
|
0.6471000000E+02 -0.2331200000E-01
|
|
0.2106000000E+02 -0.6395500000E-01
|
|
0.7495000000E+01 -0.1499810000E+00
|
|
0.2797000000E+01 -0.1272620000E+00
|
|
0.5215000000E+00 0.5445290000E+00
|
|
0.1596000000E+00 0.5804960000E+00
|
|
|
|
s 1 1.00
|
|
0.1596000000E+00 0.1000000000E+01
|
|
|
|
p 4 1.00
|
|
0.9439000000E+01 0.3810900000E-01
|
|
0.2002000000E+01 0.2094800000E+00
|
|
0.5456000000E+00 0.5085570000E+00
|
|
0.1517000000E+00 0.4688420000E+00
|
|
|
|
p 1 1.00
|
|
0.1517000000E+00 0.1000000000E+01
|
|
|
|
d 1 1.00
|
|
0.5500000000E+00 0.1000000000E+01
|
|
|
|
5 0
|
|
s 9 1.00
|
|
0.6665000000E+04 0.6920000000E-03
|
|
0.1000000000E+04 0.5329000000E-02
|
|
0.2280000000E+03 0.2707700000E-01
|
|
0.6471000000E+02 0.1017180000E+00
|
|
0.2106000000E+02 0.2747400000E+00
|
|
0.7495000000E+01 0.4485640000E+00
|
|
0.2797000000E+01 0.2850740000E+00
|
|
0.5215000000E+00 0.1520400000E-01
|
|
0.1596000000E+00 -0.3191000000E-02
|
|
|
|
s 9 1.00
|
|
0.6665000000E+04 -0.1460000000E-03
|
|
0.1000000000E+04 -0.1154000000E-02
|
|
0.2280000000E+03 -0.5725000000E-02
|
|
0.6471000000E+02 -0.2331200000E-01
|
|
0.2106000000E+02 -0.6395500000E-01
|
|
0.7495000000E+01 -0.1499810000E+00
|
|
0.2797000000E+01 -0.1272620000E+00
|
|
0.5215000000E+00 0.5445290000E+00
|
|
0.1596000000E+00 0.5804960000E+00
|
|
|
|
s 1 1.00
|
|
0.1596000000E+00 0.1000000000E+01
|
|
|
|
p 4 1.00
|
|
0.9439000000E+01 0.3810900000E-01
|
|
0.2002000000E+01 0.2094800000E+00
|
|
0.5456000000E+00 0.5085570000E+00
|
|
0.1517000000E+00 0.4688420000E+00
|
|
|
|
p 1 1.00
|
|
0.1517000000E+00 0.1000000000E+01
|
|
|
|
d 1 1.00
|
|
0.5500000000E+00 0.1000000000E+01
|
|
|
|
6 0
|
|
s 9 1.00
|
|
0.6665000000E+04 0.6920000000E-03
|
|
0.1000000000E+04 0.5329000000E-02
|
|
0.2280000000E+03 0.2707700000E-01
|
|
0.6471000000E+02 0.1017180000E+00
|
|
0.2106000000E+02 0.2747400000E+00
|
|
0.7495000000E+01 0.4485640000E+00
|
|
0.2797000000E+01 0.2850740000E+00
|
|
0.5215000000E+00 0.1520400000E-01
|
|
0.1596000000E+00 -0.3191000000E-02
|
|
|
|
s 9 1.00
|
|
0.6665000000E+04 -0.1460000000E-03
|
|
0.1000000000E+04 -0.1154000000E-02
|
|
0.2280000000E+03 -0.5725000000E-02
|
|
0.6471000000E+02 -0.2331200000E-01
|
|
0.2106000000E+02 -0.6395500000E-01
|
|
0.7495000000E+01 -0.1499810000E+00
|
|
0.2797000000E+01 -0.1272620000E+00
|
|
0.5215000000E+00 0.5445290000E+00
|
|
0.1596000000E+00 0.5804960000E+00
|
|
|
|
s 1 1.00
|
|
0.1596000000E+00 0.1000000000E+01
|
|
|
|
p 4 1.00
|
|
0.9439000000E+01 0.3810900000E-01
|
|
0.2002000000E+01 0.2094800000E+00
|
|
0.5456000000E+00 0.5085570000E+00
|
|
0.1517000000E+00 0.4688420000E+00
|
|
|
|
p 1 1.00
|
|
0.1517000000E+00 0.1000000000E+01
|
|
|
|
d 1 1.00
|
|
0.5500000000E+00 0.1000000000E+01
|
|
|
|
7 0
|
|
s 4 1.00
|
|
0.1301000000E+02 0.1968500000E-01
|
|
0.1962000000E+01 0.1379770000E+00
|
|
0.4446000000E+00 0.4781480000E+00
|
|
0.1220000000E+00 0.5012400000E+00
|
|
|
|
s 1 1.00
|
|
0.1220000000E+00 0.1000000000E+01
|
|
|
|
p 1 1.00
|
|
0.7270000000E+00 0.1000000000E+01
|
|
|
|
8 0
|
|
s 4 1.00
|
|
0.1301000000E+02 0.1968500000E-01
|
|
0.1962000000E+01 0.1379770000E+00
|
|
0.4446000000E+00 0.4781480000E+00
|
|
0.1220000000E+00 0.5012400000E+00
|
|
|
|
s 1 1.00
|
|
0.1220000000E+00 0.1000000000E+01
|
|
|
|
p 1 1.00
|
|
0.7270000000E+00 0.1000000000E+01
|
|
|
|
9 0
|
|
s 4 1.00
|
|
0.1301000000E+02 0.1968500000E-01
|
|
0.1962000000E+01 0.1379770000E+00
|
|
0.4446000000E+00 0.4781480000E+00
|
|
0.1220000000E+00 0.5012400000E+00
|
|
|
|
s 1 1.00
|
|
0.1220000000E+00 0.1000000000E+01
|
|
|
|
p 1 1.00
|
|
0.7270000000E+00 0.1000000000E+01
|
|
|
|
10 0
|
|
s 4 1.00
|
|
0.1301000000E+02 0.1968500000E-01
|
|
0.1962000000E+01 0.1379770000E+00
|
|
0.4446000000E+00 0.4781480000E+00
|
|
0.1220000000E+00 0.5012400000E+00
|
|
|
|
s 1 1.00
|
|
0.1220000000E+00 0.1000000000E+01
|
|
|
|
p 1 1.00
|
|
0.7270000000E+00 0.1000000000E+01
|
|
|
|
[MO]
|
|
Sym= 1
|
|
Ene= -15.7019528817560
|
|
Spin= Alpha
|
|
Occup= 1.99999999999998
|
|
1 0.7082129664E+00
|
|
2 0.5039918497E-02
|
|
3 -0.9176851211E-02
|
|
4 0.2353424911E-02
|
|
5 0.5981398701E-12
|
|
6 0.4437506527E-15
|
|
7 -0.3663567098E-02
|
|
8 -0.6653736564E-11
|
|
9 0.1116577742E-14
|
|
10 0.3141199827E-04
|
|
11 0.2217267851E-03
|
|
12 -0.2531387834E-03
|
|
13 -0.2880631446E-12
|
|
14 -0.1058098219E-16
|
|
15 0.1068984033E-15
|
|
16 -0.7082129664E+00
|
|
17 -0.5039918497E-02
|
|
18 0.9176851211E-02
|
|
19 0.2353424911E-02
|
|
20 0.9968012969E-12
|
|
21 -0.8307993532E-15
|
|
22 -0.3663567098E-02
|
|
23 -0.8025592996E-11
|
|
24 -0.6252237611E-15
|
|
25 -0.3141199827E-04
|
|
26 -0.2217267851E-03
|
|
27 0.2531387834E-03
|
|
28 0.6099610650E-12
|
|
29 -0.2078603049E-15
|
|
30 -0.1277263533E-15
|
|
31 0.1245857187E-03
|
|
32 0.2802062536E-03
|
|
33 0.3738501412E-02
|
|
34 0.1124510150E-03
|
|
35 -0.5811408755E-04
|
|
36 0.5925124633E-15
|
|
37 0.7192618886E-03
|
|
38 -0.2705300025E-02
|
|
39 -0.5816782138E-15
|
|
40 0.1058763257E-03
|
|
41 -0.2288781673E-03
|
|
42 0.1230018416E-03
|
|
43 -0.5340524995E-03
|
|
44 0.2494703686E-15
|
|
45 0.3862788064E-15
|
|
46 0.1245857194E-03
|
|
47 0.2802062561E-03
|
|
48 0.3738501392E-02
|
|
49 0.1124510148E-03
|
|
50 0.5811408544E-04
|
|
51 0.5520372301E-16
|
|
52 0.7192618974E-03
|
|
53 0.2705300027E-02
|
|
54 -0.4789773412E-15
|
|
55 0.1058763251E-03
|
|
56 -0.2288781676E-03
|
|
57 0.1230018425E-03
|
|
58 0.5340524998E-03
|
|
59 0.6790215208E-15
|
|
60 0.1829233092E-15
|
|
61 -0.1245857191E-03
|
|
62 -0.2802062548E-03
|
|
63 -0.3738501395E-02
|
|
64 0.1124510151E-03
|
|
65 0.5811408520E-04
|
|
66 -0.7170503905E-16
|
|
67 0.7192618983E-03
|
|
68 0.2705300026E-02
|
|
69 0.3440561657E-15
|
|
70 -0.1058763251E-03
|
|
71 0.2288781674E-03
|
|
72 -0.1230018423E-03
|
|
73 -0.5340524998E-03
|
|
74 -0.2407846589E-16
|
|
75 0.1019046641E-15
|
|
76 -0.1245857190E-03
|
|
77 -0.2802062549E-03
|
|
78 -0.3738501409E-02
|
|
79 0.1124510147E-03
|
|
80 -0.5811408778E-04
|
|
81 -0.4937738774E-15
|
|
82 0.7192618877E-03
|
|
83 -0.2705300026E-02
|
|
84 0.1171538576E-16
|
|
85 -0.1058763257E-03
|
|
86 0.2288781675E-03
|
|
87 -0.1230018418E-03
|
|
88 0.5340524995E-03
|
|
89 -0.4799380781E-16
|
|
90 0.1838637257E-15
|
|
91 -0.2718994233E-04
|
|
92 0.6814669203E-03
|
|
93 0.6794358383E-04
|
|
94 0.1925479128E-03
|
|
95 -0.1948175045E-15
|
|
96 -0.2718993932E-04
|
|
97 0.6814669246E-03
|
|
98 0.6794358242E-04
|
|
99 -0.1925479120E-03
|
|
100 0.4817139905E-15
|
|
101 0.2718993970E-04
|
|
102 -0.6814669244E-03
|
|
103 0.6794358232E-04
|
|
104 -0.1925479120E-03
|
|
105 -0.6798233095E-15
|
|
106 0.2718994196E-04
|
|
107 -0.6814669205E-03
|
|
108 0.6794358393E-04
|
|
109 0.1925479128E-03
|
|
110 0.2234120841E-15
|
|
Sym= 1
|
|
Ene= -15.7012418896167
|
|
Spin= Alpha
|
|
Occup= 1.99999999999998
|
|
1 0.7079122221E+00
|
|
2 0.3905488144E-02
|
|
3 -0.5794983385E-02
|
|
4 0.2221467210E-02
|
|
5 0.5226929778E-13
|
|
6 -0.3286881485E-15
|
|
7 -0.2791714640E-02
|
|
8 0.3686203032E-11
|
|
9 -0.1396626963E-14
|
|
10 0.3157296935E-04
|
|
11 0.1901785177E-03
|
|
12 -0.2217514871E-03
|
|
13 0.7035727616E-12
|
|
14 -0.1060283602E-14
|
|
15 -0.2156139047E-15
|
|
16 0.7079122221E+00
|
|
17 0.3905488144E-02
|
|
18 -0.5794983385E-02
|
|
19 -0.2221467210E-02
|
|
20 -0.8228327736E-14
|
|
21 -0.7637498052E-15
|
|
22 0.2791714640E-02
|
|
23 -0.3575524569E-11
|
|
24 0.9472439080E-15
|
|
25 0.3157296935E-04
|
|
26 0.1901785177E-03
|
|
27 -0.2217514871E-03
|
|
28 0.6354951722E-12
|
|
29 -0.3782745921E-15
|
|
30 0.4342866481E-15
|
|
31 0.4842624624E-04
|
|
32 -0.6116037603E-04
|
|
33 0.1430921728E-02
|
|
34 -0.1244020687E-03
|
|
35 0.9933046288E-04
|
|
36 0.2101394955E-14
|
|
37 -0.8474690574E-04
|
|
38 -0.8514271339E-03
|
|
39 -0.1059189496E-14
|
|
40 0.2552567880E-04
|
|
41 -0.1002565526E-03
|
|
42 0.7473087377E-04
|
|
43 -0.2906797199E-03
|
|
44 -0.4051855490E-15
|
|
45 -0.9126704364E-15
|
|
46 0.4842624703E-04
|
|
47 -0.6116037336E-04
|
|
48 0.1430921714E-02
|
|
49 -0.1244020700E-03
|
|
50 -0.9933046047E-04
|
|
51 -0.1241330143E-14
|
|
52 -0.8474692123E-04
|
|
53 0.8514271243E-03
|
|
54 0.1820357980E-14
|
|
55 0.2552567714E-04
|
|
56 -0.1002565517E-03
|
|
57 0.7473087452E-04
|
|
58 0.2906797168E-03
|
|
59 -0.1058658533E-14
|
|
60 0.5107108105E-16
|
|
61 0.4842624705E-04
|
|
62 -0.6116037334E-04
|
|
63 0.1430921714E-02
|
|
64 0.1244020699E-03
|
|
65 0.9933046044E-04
|
|
66 0.3870741821E-15
|
|
67 0.8474692147E-04
|
|
68 -0.8514271238E-03
|
|
69 -0.1455312234E-14
|
|
70 0.2552567712E-04
|
|
71 -0.1002565517E-03
|
|
72 0.7473087455E-04
|
|
73 0.2906797169E-03
|
|
74 -0.5575777756E-15
|
|
75 -0.7800093333E-15
|
|
76 0.4842624623E-04
|
|
77 -0.6116037605E-04
|
|
78 0.1430921728E-02
|
|
79 0.1244020688E-03
|
|
80 -0.9933046292E-04
|
|
81 0.1670549546E-14
|
|
82 0.8474690550E-04
|
|
83 0.8514271344E-03
|
|
84 -0.1578860907E-14
|
|
85 0.2552567883E-04
|
|
86 -0.1002565526E-03
|
|
87 0.7473087374E-04
|
|
88 -0.2906797199E-03
|
|
89 -0.1232378401E-14
|
|
90 -0.2234356266E-15
|
|
91 -0.2245956208E-03
|
|
92 0.2697666006E-03
|
|
93 0.5742238346E-04
|
|
94 0.9692070817E-04
|
|
95 0.4808905851E-15
|
|
96 -0.2245956202E-03
|
|
97 0.2697665921E-03
|
|
98 0.5742238292E-04
|
|
99 -0.9692070693E-04
|
|
100 -0.6218906876E-16
|
|
101 -0.2245956204E-03
|
|
102 0.2697665918E-03
|
|
103 -0.5742238290E-04
|
|
104 0.9692070694E-04
|
|
105 0.7880576605E-15
|
|
106 -0.2245956206E-03
|
|
107 0.2697666009E-03
|
|
108 -0.5742238348E-04
|
|
109 -0.9692070815E-04
|
|
110 0.8461028285E-15
|
|
Sym= 1
|
|
Ene= -11.3706817351834
|
|
Spin= Alpha
|
|
Occup= 1.99999999999998
|
|
1 0.1065541821E-11
|
|
2 0.3984573423E-11
|
|
3 -0.1210535326E-10
|
|
4 0.4856137838E-13
|
|
5 -0.2074715635E-03
|
|
6 -0.1946840180E-15
|
|
7 -0.2349440027E-11
|
|
8 0.1122726450E-02
|
|
9 0.1761819634E-14
|
|
10 0.1252380025E-12
|
|
11 -0.1426571553E-12
|
|
12 0.1741914955E-13
|
|
13 0.7362981345E-04
|
|
14 0.6914225722E-15
|
|
15 0.6477036979E-15
|
|
16 -0.1084738148E-11
|
|
17 -0.4060157461E-11
|
|
18 0.1237495686E-10
|
|
19 0.4709058592E-13
|
|
20 -0.2074715635E-03
|
|
21 -0.4035527480E-15
|
|
22 -0.2317583414E-11
|
|
23 0.1122726450E-02
|
|
24 0.1459216614E-14
|
|
25 -0.1795901204E-12
|
|
26 0.1912482266E-12
|
|
27 -0.1165810955E-13
|
|
28 -0.7362981345E-04
|
|
29 0.1643974105E-15
|
|
30 -0.5166130454E-16
|
|
31 -0.5005927901E+00
|
|
32 -0.4041711601E-02
|
|
33 0.2618539304E-02
|
|
34 0.1664561186E-03
|
|
35 0.3478367008E-03
|
|
36 -0.1088509556E-14
|
|
37 0.5839472143E-03
|
|
38 -0.4850152055E-03
|
|
39 0.8569765528E-16
|
|
40 -0.8887517578E-04
|
|
41 -0.5738400872E-04
|
|
42 0.1462591845E-03
|
|
43 -0.4827007102E-04
|
|
44 0.2850646221E-15
|
|
45 0.3552002638E-15
|
|
46 0.5005927901E+00
|
|
47 0.4041711603E-02
|
|
48 -0.2618539300E-02
|
|
49 -0.1664561184E-03
|
|
50 0.3478367009E-03
|
|
51 -0.3530336176E-15
|
|
52 -0.5839472121E-03
|
|
53 -0.4850151927E-03
|
|
54 -0.1465122831E-14
|
|
55 0.8887517708E-04
|
|
56 0.5738400811E-04
|
|
57 -0.1462591852E-03
|
|
58 -0.4827007050E-04
|
|
59 -0.4434744477E-15
|
|
60 -0.1074166301E-14
|
|
61 -0.5005927901E+00
|
|
62 -0.4041711603E-02
|
|
63 0.2618539300E-02
|
|
64 -0.1664561185E-03
|
|
65 0.3478367009E-03
|
|
66 -0.2273904696E-14
|
|
67 -0.5839472122E-03
|
|
68 -0.4850151927E-03
|
|
69 0.9179266043E-15
|
|
70 -0.8887517713E-04
|
|
71 -0.5738400809E-04
|
|
72 0.1462591852E-03
|
|
73 0.4827007050E-04
|
|
74 -0.4445203685E-15
|
|
75 0.7893516618E-15
|
|
76 0.5005927901E+00
|
|
77 0.4041711601E-02
|
|
78 -0.2618539304E-02
|
|
79 0.1664561185E-03
|
|
80 0.3478367008E-03
|
|
81 -0.2127645095E-14
|
|
82 0.5839472142E-03
|
|
83 -0.4850152055E-03
|
|
84 0.1951204393E-14
|
|
85 0.8887517574E-04
|
|
86 0.5738400874E-04
|
|
87 -0.1462591845E-03
|
|
88 0.4827007102E-04
|
|
89 -0.6443420389E-15
|
|
90 0.3744351627E-15
|
|
91 0.4963693521E-03
|
|
92 -0.6110425898E-03
|
|
93 -0.5418745839E-05
|
|
94 -0.1641652265E-03
|
|
95 0.4679867007E-15
|
|
96 -0.4963693505E-03
|
|
97 0.6110425954E-03
|
|
98 0.5418747008E-05
|
|
99 -0.1641652271E-03
|
|
100 -0.2714143995E-15
|
|
101 0.4963693505E-03
|
|
102 -0.6110425952E-03
|
|
103 0.5418747031E-05
|
|
104 -0.1641652272E-03
|
|
105 0.6220541792E-15
|
|
106 -0.4963693521E-03
|
|
107 0.6110425901E-03
|
|
108 -0.5418745817E-05
|
|
109 -0.1641652264E-03
|
|
110 0.1228208418E-14
|
|
Sym= 1
|
|
Ene= -11.3705846102802
|
|
Spin= Alpha
|
|
Occup= 1.99999999999998
|
|
1 -0.3526082969E-04
|
|
2 0.9341822801E-03
|
|
3 -0.2322153242E-02
|
|
4 0.9254118906E-04
|
|
5 0.3924411441E-13
|
|
6 -0.2359497462E-15
|
|
7 -0.1104682335E-02
|
|
8 0.3829786365E-11
|
|
9 -0.5372398400E-15
|
|
10 -0.7108178578E-04
|
|
11 -0.2475415404E-03
|
|
12 0.3186233262E-03
|
|
13 0.7221742215E-12
|
|
14 -0.5000629651E-15
|
|
15 -0.1162301081E-14
|
|
16 -0.3526082969E-04
|
|
17 0.9341822801E-03
|
|
18 -0.2322153242E-02
|
|
19 -0.9254118906E-04
|
|
20 -0.4721989488E-14
|
|
21 0.6778353677E-15
|
|
22 0.1104682335E-02
|
|
23 -0.3767779595E-11
|
|
24 -0.7442583832E-15
|
|
25 -0.7108178579E-04
|
|
26 -0.2475415404E-03
|
|
27 0.3186233262E-03
|
|
28 0.6707743647E-12
|
|
29 -0.9861421358E-15
|
|
30 0.1144302714E-16
|
|
31 0.5005047479E+00
|
|
32 0.3759696991E-02
|
|
33 -0.2394557287E-02
|
|
34 -0.3964829404E-03
|
|
35 -0.4302576084E-03
|
|
36 -0.5832254334E-15
|
|
37 0.3114395057E-03
|
|
38 -0.5424705332E-03
|
|
39 -0.1910957609E-16
|
|
40 0.9059191299E-05
|
|
41 0.2691754772E-03
|
|
42 -0.2782346685E-03
|
|
43 0.8611403454E-04
|
|
44 -0.5245819935E-15
|
|
45 -0.4329615245E-15
|
|
46 0.5005047479E+00
|
|
47 0.3759696994E-02
|
|
48 -0.2394557303E-02
|
|
49 -0.3964829417E-03
|
|
50 0.4302576107E-03
|
|
51 -0.6381170918E-15
|
|
52 0.3114394895E-03
|
|
53 0.5424705235E-03
|
|
54 0.1086091936E-14
|
|
55 0.9059189476E-05
|
|
56 0.2691754782E-03
|
|
57 -0.2782346677E-03
|
|
58 -0.8611403776E-04
|
|
59 0.7970204475E-15
|
|
60 0.2020643373E-14
|
|
61 0.5005047479E+00
|
|
62 0.3759696994E-02
|
|
63 -0.2394557303E-02
|
|
64 0.3964829416E-03
|
|
65 -0.4302576109E-03
|
|
66 0.1314312415E-14
|
|
67 -0.3114394893E-03
|
|
68 -0.5424705230E-03
|
|
69 -0.1406443734E-14
|
|
70 0.9059189478E-05
|
|
71 0.2691754782E-03
|
|
72 -0.2782346677E-03
|
|
73 -0.8611403773E-04
|
|
74 -0.7164220638E-15
|
|
75 0.7333596490E-15
|
|
76 0.5005047479E+00
|
|
77 0.3759696991E-02
|
|
78 -0.2394557288E-02
|
|
79 0.3964829405E-03
|
|
80 0.4302576082E-03
|
|
81 -0.1243706674E-14
|
|
82 -0.3114395060E-03
|
|
83 0.5424705338E-03
|
|
84 0.4689181952E-15
|
|
85 0.9059191295E-05
|
|
86 0.2691754773E-03
|
|
87 -0.2782346686E-03
|
|
88 0.8611403456E-04
|
|
89 0.8076815173E-15
|
|
90 0.5138146746E-16
|
|
91 -0.1966516464E-03
|
|
92 0.1037013007E-02
|
|
93 -0.2334236648E-04
|
|
94 0.1908824950E-03
|
|
95 0.1055622453E-15
|
|
96 -0.1966516459E-03
|
|
97 0.1037012998E-02
|
|
98 -0.2334236714E-04
|
|
99 -0.1908824938E-03
|
|
100 0.6123843522E-15
|
|
101 -0.1966516459E-03
|
|
102 0.1037012998E-02
|
|
103 0.2334236709E-04
|
|
104 0.1908824937E-03
|
|
105 0.9736093538E-15
|
|
106 -0.1966516464E-03
|
|
107 0.1037013007E-02
|
|
108 0.2334236653E-04
|
|
109 -0.1908824951E-03
|
|
110 -0.6203933592E-16
|
|
Sym= 1
|
|
Ene= -11.3695456756322
|
|
Spin= Alpha
|
|
Occup= 1.99999999999998
|
|
1 -0.3212779286E-11
|
|
2 -0.1263983870E-10
|
|
3 0.2076739158E-10
|
|
4 -0.2930440929E-11
|
|
5 -0.2548914866E-03
|
|
6 0.4722594143E-15
|
|
7 0.9638203760E-11
|
|
8 0.2036211425E-02
|
|
9 -0.3330284855E-15
|
|
10 -0.9443498666E-13
|
|
11 0.2942013916E-11
|
|
12 -0.2847578991E-11
|
|
13 0.1770014949E-03
|
|
14 -0.4428448858E-15
|
|
15 0.9941352707E-15
|
|
16 0.1896947598E-11
|
|
17 0.7775271064E-11
|
|
18 -0.7435521092E-11
|
|
19 -0.3060654966E-11
|
|
20 0.2548914866E-03
|
|
21 0.1099060440E-14
|
|
22 0.7157371504E-11
|
|
23 -0.2036211425E-02
|
|
24 -0.9443049373E-15
|
|
25 -0.7453712728E-13
|
|
26 -0.2186292618E-11
|
|
27 0.2260829683E-11
|
|
28 0.1770014949E-03
|
|
29 0.2511924213E-15
|
|
30 0.1338895440E-14
|
|
31 -0.5009637205E+00
|
|
32 -0.4890915455E-02
|
|
33 0.6818490949E-02
|
|
34 0.1618860708E-03
|
|
35 0.2692545474E-03
|
|
36 -0.2206515255E-14
|
|
37 0.3031142720E-02
|
|
38 0.7297830367E-04
|
|
39 0.2099270629E-14
|
|
40 -0.3179976306E-03
|
|
41 -0.1956473242E-03
|
|
42 0.5136449548E-03
|
|
43 -0.1788540476E-04
|
|
44 -0.1105609716E-14
|
|
45 -0.5893278856E-15
|
|
46 0.5009637205E+00
|
|
47 0.4890915443E-02
|
|
48 -0.6818490953E-02
|
|
49 -0.1618860664E-03
|
|
50 0.2692545397E-03
|
|
51 -0.6200834894E-15
|
|
52 -0.3031142729E-02
|
|
53 0.7297830189E-04
|
|
54 -0.1955942286E-14
|
|
55 0.3179976311E-03
|
|
56 0.1956473267E-03
|
|
57 -0.5136449578E-03
|
|
58 -0.1788540400E-04
|
|
59 0.4652745602E-15
|
|
60 0.1134025732E-14
|
|
61 0.5009637205E+00
|
|
62 0.4890915455E-02
|
|
63 -0.6818490952E-02
|
|
64 0.1618860702E-03
|
|
65 -0.2692545464E-03
|
|
66 -0.8237471660E-15
|
|
67 0.3031142718E-02
|
|
68 -0.7297830145E-04
|
|
69 -0.6458019383E-15
|
|
70 0.3179976303E-03
|
|
71 0.1956473241E-03
|
|
72 -0.5136449544E-03
|
|
73 -0.1788540418E-04
|
|
74 -0.5358528097E-15
|
|
75 0.7877542809E-15
|
|
76 -0.5009637205E+00
|
|
77 -0.4890915443E-02
|
|
78 0.6818490950E-02
|
|
79 -0.1618860669E-03
|
|
80 -0.2692545407E-03
|
|
81 0.1107113748E-14
|
|
82 -0.3031142730E-02
|
|
83 -0.7297830410E-04
|
|
84 0.7603055715E-15
|
|
85 -0.3179976314E-03
|
|
86 -0.1956473268E-03
|
|
87 0.5136449582E-03
|
|
88 -0.1788540458E-04
|
|
89 0.3804283939E-15
|
|
90 -0.4878217458E-15
|
|
91 0.4842165203E-03
|
|
92 -0.2831174163E-03
|
|
93 0.4244257290E-04
|
|
94 -0.3231206872E-03
|
|
95 0.4196040475E-15
|
|
96 -0.4842165256E-03
|
|
97 0.2831174161E-03
|
|
98 -0.4244257399E-04
|
|
99 -0.3231206874E-03
|
|
100 0.2368492911E-15
|
|
101 -0.4842165205E-03
|
|
102 0.2831174154E-03
|
|
103 0.4244257388E-04
|
|
104 0.3231206872E-03
|
|
105 0.4002281718E-15
|
|
106 0.4842165253E-03
|
|
107 -0.2831174170E-03
|
|
108 -0.4244257300E-04
|
|
109 0.3231206875E-03
|
|
110 -0.3583905731E-15
|
|
Sym= 1
|
|
Ene= -11.3694095118944
|
|
Spin= Alpha
|
|
Occup= 1.99999999999998
|
|
1 -0.1464131666E-03
|
|
2 -0.1574528348E-02
|
|
3 0.5032706133E-02
|
|
4 -0.1923315202E-04
|
|
5 0.2679042552E-11
|
|
6 0.4863166614E-16
|
|
7 0.1655375858E-02
|
|
8 -0.3221212257E-11
|
|
9 0.4882226317E-15
|
|
10 0.1147804056E-03
|
|
11 0.3152758991E-03
|
|
12 -0.4300563046E-03
|
|
13 -0.2770333660E-11
|
|
14 0.9370846613E-15
|
|
15 -0.8557228163E-15
|
|
16 0.1464131666E-03
|
|
17 0.1574528348E-02
|
|
18 -0.5032706133E-02
|
|
19 -0.1923315202E-04
|
|
20 -0.3873270334E-11
|
|
21 -0.1492385837E-14
|
|
22 0.1655375858E-02
|
|
23 0.1496531232E-10
|
|
24 0.3750219411E-14
|
|
25 -0.1147804056E-03
|
|
26 -0.3152758991E-03
|
|
27 0.4300563046E-03
|
|
28 -0.3564268374E-11
|
|
29 0.9285477172E-17
|
|
30 0.1108277423E-15
|
|
31 -0.5007884791E+00
|
|
32 -0.4357921424E-02
|
|
33 0.2080254823E-02
|
|
34 0.1803122073E-03
|
|
35 0.3937266811E-03
|
|
36 -0.1136251874E-15
|
|
37 -0.2137194238E-03
|
|
38 0.1940613244E-02
|
|
39 0.2412313267E-15
|
|
40 -0.3224642688E-03
|
|
41 -0.3524958045E-03
|
|
42 0.6749600733E-03
|
|
43 -0.1048552337E-03
|
|
44 0.8641038960E-15
|
|
45 -0.7299400533E-15
|
|
46 -0.5007884791E+00
|
|
47 -0.4357921439E-02
|
|
48 0.2080254847E-02
|
|
49 0.1803122111E-03
|
|
50 -0.3937266844E-03
|
|
51 -0.1111117727E-14
|
|
52 -0.2137194319E-03
|
|
53 -0.1940613240E-02
|
|
54 0.1188616413E-14
|
|
55 -0.3224642692E-03
|
|
56 -0.3524958015E-03
|
|
57 0.6749600707E-03
|
|
58 0.1048552328E-03
|
|
59 -0.6624397179E-17
|
|
60 0.1903484540E-15
|
|
61 0.5007884791E+00
|
|
62 0.4357921425E-02
|
|
63 -0.2080254837E-02
|
|
64 0.1803122069E-03
|
|
65 -0.3937266795E-03
|
|
66 -0.1382039286E-14
|
|
67 -0.2137194312E-03
|
|
68 -0.1940613244E-02
|
|
69 -0.1776711470E-15
|
|
70 0.3224642683E-03
|
|
71 0.3524958043E-03
|
|
72 -0.6749600726E-03
|
|
73 -0.1048552335E-03
|
|
74 0.6552253204E-15
|
|
75 -0.2494784798E-15
|
|
76 0.5007884791E+00
|
|
77 0.4357921438E-02
|
|
78 -0.2080254833E-02
|
|
79 0.1803122114E-03
|
|
80 0.3937266860E-03
|
|
81 -0.1294659412E-14
|
|
82 -0.2137194244E-03
|
|
83 0.1940613240E-02
|
|
84 -0.7452644818E-15
|
|
85 0.3224642697E-03
|
|
86 0.3524958017E-03
|
|
87 -0.6749600714E-03
|
|
88 0.1048552330E-03
|
|
89 -0.1033357828E-14
|
|
90 -0.7732103805E-15
|
|
91 0.1498850798E-03
|
|
92 -0.1161521682E-02
|
|
93 0.1627036121E-03
|
|
94 -0.3292629887E-03
|
|
95 -0.2314006198E-15
|
|
96 0.1498850776E-03
|
|
97 -0.1161521687E-02
|
|
98 0.1627036131E-03
|
|
99 0.3292629887E-03
|
|
100 0.1344346158E-15
|
|
101 -0.1498850775E-03
|
|
102 0.1161521685E-02
|
|
103 0.1627036131E-03
|
|
104 0.3292629879E-03
|
|
105 -0.2055931141E-15
|
|
106 -0.1498850799E-03
|
|
107 0.1161521684E-02
|
|
108 0.1627036121E-03
|
|
109 -0.3292629895E-03
|
|
110 -0.2684244798E-15
|
|
Sym= 1
|
|
Ene= -1.37031120380588
|
|
Spin= Alpha
|
|
Occup= 1.98831013589009
|
|
1 0.8462527995E-02
|
|
2 -0.4254000751E+00
|
|
3 0.5760951256E-01
|
|
4 -0.5970030495E-01
|
|
5 -0.2999581083E-12
|
|
6 0.1199551823E-15
|
|
7 0.2806295990E-01
|
|
8 -0.2529745602E-10
|
|
9 0.2512516439E-15
|
|
10 -0.1170314078E-02
|
|
11 -0.6343345852E-02
|
|
12 0.7513659382E-02
|
|
13 -0.4799074955E-11
|
|
14 -0.2603819195E-15
|
|
15 -0.1389649846E-15
|
|
16 0.8462527995E-02
|
|
17 -0.4254000751E+00
|
|
18 0.5760951256E-01
|
|
19 0.5970030495E-01
|
|
20 0.2732252003E-13
|
|
21 -0.3382963311E-15
|
|
22 -0.2806295990E-01
|
|
23 0.2474786762E-10
|
|
24 -0.5290906098E-15
|
|
25 -0.1170314078E-02
|
|
26 -0.6343345852E-02
|
|
27 0.7513659382E-02
|
|
28 -0.4409380632E-11
|
|
29 -0.1251224035E-15
|
|
30 -0.8327054971E-17
|
|
31 0.1077030840E-01
|
|
32 -0.3405064211E+00
|
|
33 0.1175332221E+00
|
|
34 -0.2225426914E-01
|
|
35 0.5233515391E-01
|
|
36 0.1444133933E-15
|
|
37 0.1838587908E-02
|
|
38 -0.2756604445E-01
|
|
39 -0.8937378439E-15
|
|
40 -0.5319672872E-02
|
|
41 -0.3502127567E-02
|
|
42 0.8821800439E-02
|
|
43 -0.8704357275E-02
|
|
44 0.1034219795E-15
|
|
45 0.2784796132E-15
|
|
46 0.1077030840E-01
|
|
47 -0.3405064211E+00
|
|
48 0.1175332222E+00
|
|
49 -0.2225426913E-01
|
|
50 -0.5233515393E-01
|
|
51 -0.7340378430E-17
|
|
52 0.1838588015E-02
|
|
53 0.2756604452E-01
|
|
54 0.1217198923E-15
|
|
55 -0.5319672860E-02
|
|
56 -0.3502127574E-02
|
|
57 0.8821800434E-02
|
|
58 0.8704357297E-02
|
|
59 0.4006329449E-15
|
|
60 0.8655177797E-16
|
|
61 0.1077030840E-01
|
|
62 -0.3405064211E+00
|
|
63 0.1175332222E+00
|
|
64 0.2225426913E-01
|
|
65 0.5233515393E-01
|
|
66 0.1162021671E-15
|
|
67 -0.1838588016E-02
|
|
68 -0.2756604452E-01
|
|
69 0.2631957097E-15
|
|
70 -0.5319672860E-02
|
|
71 -0.3502127573E-02
|
|
72 0.8821800434E-02
|
|
73 0.8704357297E-02
|
|
74 -0.1468052779E-15
|
|
75 -0.1980762413E-15
|
|
76 0.1077030840E-01
|
|
77 -0.3405064211E+00
|
|
78 0.1175332221E+00
|
|
79 0.2225426914E-01
|
|
80 -0.5233515391E-01
|
|
81 -0.5228663437E-15
|
|
82 -0.1838587906E-02
|
|
83 0.2756604445E-01
|
|
84 0.6082191806E-15
|
|
85 -0.5319672872E-02
|
|
86 -0.3502127567E-02
|
|
87 0.8821800439E-02
|
|
88 -0.8704357276E-02
|
|
89 0.2891261062E-15
|
|
90 0.1084155258E-15
|
|
91 -0.1000574800E+00
|
|
92 0.4671732892E-01
|
|
93 -0.4254808770E-02
|
|
94 0.8053045202E-02
|
|
95 0.3214303536E-15
|
|
96 -0.1000574800E+00
|
|
97 0.4671732898E-01
|
|
98 -0.4254808766E-02
|
|
99 -0.8053045210E-02
|
|
100 -0.1749522238E-15
|
|
101 -0.1000574800E+00
|
|
102 0.4671732898E-01
|
|
103 0.4254808766E-02
|
|
104 0.8053045210E-02
|
|
105 -0.2182512893E-15
|
|
106 -0.1000574800E+00
|
|
107 0.4671732892E-01
|
|
108 0.4254808770E-02
|
|
109 -0.8053045202E-02
|
|
110 0.2380240308E-16
|
|
Sym= 1
|
|
Ene= -1.24241144733033
|
|
Spin= Alpha
|
|
Occup= 1.98615812506366
|
|
1 -0.9042573978E-02
|
|
2 0.5497575507E+00
|
|
3 -0.6699087374E-01
|
|
4 -0.3342946298E-01
|
|
5 -0.3311382377E-11
|
|
6 -0.1166900751E-15
|
|
7 -0.2454226519E-01
|
|
8 -0.1991562414E-10
|
|
9 0.1908464879E-15
|
|
10 -0.4549030353E-02
|
|
11 0.1026117561E-01
|
|
12 -0.5712145257E-02
|
|
13 0.4718585293E-11
|
|
14 0.1466282160E-15
|
|
15 -0.2858202459E-15
|
|
16 0.9042573978E-02
|
|
17 -0.5497575507E+00
|
|
18 0.6699087374E-01
|
|
19 -0.3342946298E-01
|
|
20 0.1224289252E-10
|
|
21 -0.4949670776E-15
|
|
22 -0.2454226519E-01
|
|
23 -0.6468685706E-10
|
|
24 0.8282971244E-15
|
|
25 0.4549030353E-02
|
|
26 -0.1026117561E-01
|
|
27 0.5712145257E-02
|
|
28 0.1011999801E-10
|
|
29 -0.2252578612E-15
|
|
30 0.1075591719E-15
|
|
31 -0.8649608826E-02
|
|
32 0.2140976966E+00
|
|
33 -0.8194079565E-01
|
|
34 -0.1192938761E+00
|
|
35 -0.4353512633E-01
|
|
36 0.3885431190E-16
|
|
37 0.3291887393E-01
|
|
38 0.1669989781E-01
|
|
39 -0.9972842902E-16
|
|
40 -0.5104855537E-02
|
|
41 0.1032500887E-01
|
|
42 -0.5220153402E-02
|
|
43 0.1459870847E-01
|
|
44 0.8272254250E-16
|
|
45 -0.3638953479E-16
|
|
46 -0.8649608815E-02
|
|
47 0.2140976966E+00
|
|
48 -0.8194079577E-01
|
|
49 -0.1192938761E+00
|
|
50 0.4353512633E-01
|
|
51 -0.3568452821E-15
|
|
52 0.3291887398E-01
|
|
53 -0.1669989780E-01
|
|
54 0.8002233185E-15
|
|
55 -0.5104855539E-02
|
|
56 0.1032500886E-01
|
|
57 -0.5220153393E-02
|
|
58 -0.1459870847E-01
|
|
59 -0.3202858681E-16
|
|
60 0.1504613481E-15
|
|
61 0.8649608824E-02
|
|
62 -0.2140976966E+00
|
|
63 0.8194079574E-01
|
|
64 -0.1192938761E+00
|
|
65 0.4353512631E-01
|
|
66 -0.7244682831E-15
|
|
67 0.3291887399E-01
|
|
68 -0.1669989780E-01
|
|
69 0.7069433800E-16
|
|
70 0.5104855540E-02
|
|
71 -0.1032500887E-01
|
|
72 0.5220153398E-02
|
|
73 0.1459870847E-01
|
|
74 0.1790047243E-15
|
|
75 0.1563959485E-15
|
|
76 0.8649608817E-02
|
|
77 -0.2140976966E+00
|
|
78 0.8194079568E-01
|
|
79 -0.1192938761E+00
|
|
80 -0.4353512634E-01
|
|
81 0.4655261311E-15
|
|
82 0.3291887393E-01
|
|
83 0.1669989781E-01
|
|
84 -0.1059538000E-14
|
|
85 0.5104855535E-02
|
|
86 -0.1032500886E-01
|
|
87 0.5220153397E-02
|
|
88 -0.1459870847E-01
|
|
89 -0.1022740163E-15
|
|
90 -0.1120584986E-15
|
|
91 0.1115221177E+00
|
|
92 -0.4245493721E-01
|
|
93 0.2327248038E-02
|
|
94 -0.8665598368E-02
|
|
95 0.1427930752E-15
|
|
96 0.1115221177E+00
|
|
97 -0.4245493719E-01
|
|
98 0.2327248030E-02
|
|
99 0.8665598371E-02
|
|
100 -0.2386025798E-15
|
|
101 -0.1115221177E+00
|
|
102 0.4245493719E-01
|
|
103 0.2327248029E-02
|
|
104 0.8665598373E-02
|
|
105 0.1612247139E-15
|
|
106 -0.1115221177E+00
|
|
107 0.4245493721E-01
|
|
108 0.2327248038E-02
|
|
109 -0.8665598366E-02
|
|
110 0.1292522392E-15
|
|
Sym= 1
|
|
Ene= -1.10402090420091
|
|
Spin= Alpha
|
|
Occup= 1.98475293657347
|
|
1 0.4095862336E-11
|
|
2 0.1533125773E-10
|
|
3 -0.4657886171E-10
|
|
4 0.2047490669E-12
|
|
5 -0.1436749328E+00
|
|
6 -0.8511554517E-15
|
|
7 -0.9050419878E-11
|
|
8 0.2055781314E-01
|
|
9 0.1035153565E-14
|
|
10 0.4919086216E-12
|
|
11 -0.5570259921E-12
|
|
12 0.6511735258E-13
|
|
13 -0.1286070190E-01
|
|
14 -0.6836735554E-17
|
|
15 0.1183339271E-15
|
|
16 -0.4178867392E-11
|
|
17 -0.1566696714E-10
|
|
18 0.4761183466E-10
|
|
19 0.1548095372E-12
|
|
20 -0.1436749328E+00
|
|
21 0.7897551608E-15
|
|
22 -0.8918891422E-11
|
|
23 0.2055781314E-01
|
|
24 0.1100561270E-15
|
|
25 -0.6927624820E-12
|
|
26 0.7373473782E-12
|
|
27 -0.4458491413E-13
|
|
28 0.1286070190E-01
|
|
29 -0.1590030281E-15
|
|
30 -0.1831182196E-15
|
|
31 0.1292178558E-01
|
|
32 -0.4176710058E+00
|
|
33 0.1264330826E+00
|
|
34 -0.4576834880E-01
|
|
35 -0.7014248648E-01
|
|
36 0.5041265737E-15
|
|
37 -0.2536424877E-02
|
|
38 0.2427634302E-01
|
|
39 -0.4026788726E-15
|
|
40 -0.1140649013E-01
|
|
41 0.3786664003E-02
|
|
42 0.7619826128E-02
|
|
43 -0.3275345169E-02
|
|
44 0.4848748632E-15
|
|
45 0.7295520124E-16
|
|
46 -0.1292178557E-01
|
|
47 0.4176710059E+00
|
|
48 -0.1264330826E+00
|
|
49 0.4576834880E-01
|
|
50 -0.7014248648E-01
|
|
51 -0.8207841671E-15
|
|
52 0.2536424885E-02
|
|
53 0.2427634307E-01
|
|
54 0.3366400353E-15
|
|
55 0.1140649014E-01
|
|
56 -0.3786664005E-02
|
|
57 -0.7619826130E-02
|
|
58 -0.3275345167E-02
|
|
59 0.4401646703E-15
|
|
60 -0.1212646854E-15
|
|
61 0.1292178557E-01
|
|
62 -0.4176710058E+00
|
|
63 0.1264330826E+00
|
|
64 0.4576834880E-01
|
|
65 -0.7014248648E-01
|
|
66 -0.2692072048E-15
|
|
67 0.2536424884E-02
|
|
68 0.2427634307E-01
|
|
69 0.7676201581E-15
|
|
70 -0.1140649014E-01
|
|
71 0.3786664005E-02
|
|
72 0.7619826130E-02
|
|
73 0.3275345167E-02
|
|
74 0.1203832491E-15
|
|
75 0.2041908209E-15
|
|
76 -0.1292178558E-01
|
|
77 0.4176710058E+00
|
|
78 -0.1264330826E+00
|
|
79 -0.4576834880E-01
|
|
80 -0.7014248648E-01
|
|
81 -0.8428940961E-15
|
|
82 -0.2536424877E-02
|
|
83 0.2427634302E-01
|
|
84 0.1414404188E-15
|
|
85 0.1140649013E-01
|
|
86 -0.3786664003E-02
|
|
87 -0.7619826127E-02
|
|
88 0.3275345169E-02
|
|
89 -0.2826944905E-15
|
|
90 0.1832672215E-15
|
|
91 -0.2179293623E+00
|
|
92 0.8182612194E-01
|
|
93 -0.8705665973E-02
|
|
94 0.1200306120E-01
|
|
95 -0.3157552251E-15
|
|
96 0.2179293623E+00
|
|
97 -0.8182612191E-01
|
|
98 0.8705665977E-02
|
|
99 0.1200306120E-01
|
|
100 0.8088230969E-17
|
|
101 -0.2179293623E+00
|
|
102 0.8182612191E-01
|
|
103 0.8705665977E-02
|
|
104 0.1200306120E-01
|
|
105 -0.8852495708E-15
|
|
106 0.2179293623E+00
|
|
107 -0.8182612193E-01
|
|
108 -0.8705665973E-02
|
|
109 0.1200306120E-01
|
|
110 0.3178386174E-15
|
|
Sym= 1
|
|
Ene= -0.920856540387030
|
|
Spin= Alpha
|
|
Occup= 1.98058099119926
|
|
1 -0.2648167297E-03
|
|
2 0.4688211928E+00
|
|
3 -0.2329412867E-01
|
|
4 -0.2000521505E+00
|
|
5 0.2502661594E-13
|
|
6 -0.1248094295E-14
|
|
7 -0.2610782712E-01
|
|
8 0.5866676939E-11
|
|
9 0.1147066854E-14
|
|
10 -0.8609398873E-02
|
|
11 0.4679719674E-02
|
|
12 0.3929679460E-02
|
|
13 0.1084300408E-11
|
|
14 -0.2475441302E-15
|
|
15 -0.2331773000E-16
|
|
16 -0.2648167297E-03
|
|
17 0.4688211928E+00
|
|
18 -0.2329412867E-01
|
|
19 0.2000521505E+00
|
|
20 0.3726484493E-13
|
|
21 0.9530902608E-15
|
|
22 0.2610782712E-01
|
|
23 -0.5448898253E-11
|
|
24 -0.1152895936E-14
|
|
25 -0.8609398873E-02
|
|
26 0.4679719674E-02
|
|
27 0.3929679460E-02
|
|
28 0.9443883236E-12
|
|
29 -0.6335540710E-16
|
|
30 -0.2003025333E-17
|
|
31 0.3445926046E-02
|
|
32 -0.2420989227E+00
|
|
33 0.7177384376E-01
|
|
34 -0.1542635832E+00
|
|
35 -0.1173062896E+00
|
|
36 0.1437098333E-15
|
|
37 0.4712348923E-01
|
|
38 0.2815755645E-01
|
|
39 -0.1129325634E-14
|
|
40 -0.5652307089E-02
|
|
41 0.3667248695E-02
|
|
42 0.1985058394E-02
|
|
43 0.1314132824E-01
|
|
44 0.4081037145E-15
|
|
45 0.5778289528E-15
|
|
46 0.3445926047E-02
|
|
47 -0.2420989227E+00
|
|
48 0.7177384373E-01
|
|
49 -0.1542635832E+00
|
|
50 0.1173062896E+00
|
|
51 0.9736325271E-16
|
|
52 0.4712348921E-01
|
|
53 -0.2815755646E-01
|
|
54 -0.3176794464E-15
|
|
55 -0.5652307091E-02
|
|
56 0.3667248696E-02
|
|
57 0.1985058395E-02
|
|
58 -0.1314132824E-01
|
|
59 0.1125084160E-14
|
|
60 -0.2592660533E-15
|
|
61 0.3445926048E-02
|
|
62 -0.2420989227E+00
|
|
63 0.7177384373E-01
|
|
64 0.1542635832E+00
|
|
65 -0.1173062896E+00
|
|
66 0.2570745036E-15
|
|
67 -0.4712348921E-01
|
|
68 0.2815755646E-01
|
|
69 0.8029320802E-15
|
|
70 -0.5652307091E-02
|
|
71 0.3667248697E-02
|
|
72 0.1985058395E-02
|
|
73 -0.1314132824E-01
|
|
74 0.2583565661E-16
|
|
75 0.4788938168E-16
|
|
76 0.3445926046E-02
|
|
77 -0.2420989227E+00
|
|
78 0.7177384376E-01
|
|
79 0.1542635832E+00
|
|
80 0.1173062896E+00
|
|
81 -0.8701360924E-15
|
|
82 -0.4712348923E-01
|
|
83 -0.2815755644E-01
|
|
84 0.9257857532E-15
|
|
85 -0.5652307089E-02
|
|
86 0.3667248695E-02
|
|
87 0.1985058394E-02
|
|
88 0.1314132824E-01
|
|
89 0.8868292603E-15
|
|
90 0.3052384406E-15
|
|
91 -0.1541154861E+00
|
|
92 0.5581776660E-01
|
|
93 -0.5444395631E-02
|
|
94 0.5981004190E-02
|
|
95 0.3532876560E-15
|
|
96 -0.1541154861E+00
|
|
97 0.5581776658E-01
|
|
98 -0.5444395631E-02
|
|
99 -0.5981004188E-02
|
|
100 -0.1349558563E-15
|
|
101 -0.1541154861E+00
|
|
102 0.5581776658E-01
|
|
103 0.5444395631E-02
|
|
104 0.5981004188E-02
|
|
105 -0.8239235948E-15
|
|
106 -0.1541154861E+00
|
|
107 0.5581776660E-01
|
|
108 0.5444395630E-02
|
|
109 -0.5981004190E-02
|
|
110 -0.1173277028E-15
|
|
Sym= 1
|
|
Ene= -0.903082404371673
|
|
Spin= Alpha
|
|
Occup= 1.98031327039896
|
|
1 0.1187953948E-10
|
|
2 0.4664837159E-10
|
|
3 -0.7855744400E-10
|
|
4 0.1035452864E-10
|
|
5 0.1821218523E+00
|
|
6 -0.2167068543E-15
|
|
7 -0.3499860950E-10
|
|
8 -0.3597239393E-01
|
|
9 0.9316602519E-16
|
|
10 0.4078173217E-12
|
|
11 -0.1071620052E-10
|
|
12 0.1030838346E-10
|
|
13 0.1006723132E-01
|
|
14 -0.2133786076E-15
|
|
15 -0.2080575859E-15
|
|
16 -0.6325726308E-11
|
|
17 -0.2611282015E-10
|
|
18 0.2215898068E-10
|
|
19 0.1091104650E-10
|
|
20 -0.1821218523E+00
|
|
21 -0.3832751811E-15
|
|
22 -0.2447070721E-10
|
|
23 0.3597239393E-01
|
|
24 0.8613087775E-15
|
|
25 0.3050868289E-12
|
|
26 0.7512500172E-11
|
|
27 -0.7817586747E-11
|
|
28 0.1006723132E-01
|
|
29 0.5759419885E-15
|
|
30 0.8994738676E-15
|
|
31 -0.8254850493E-02
|
|
32 0.3302319199E+00
|
|
33 -0.3178191114E-01
|
|
34 -0.1609432749E+00
|
|
35 0.9953130424E-01
|
|
36 -0.6468007336E-15
|
|
37 0.8804165249E-01
|
|
38 -0.3620717208E-01
|
|
39 0.6424763983E-15
|
|
40 -0.4327503716E-02
|
|
41 0.7621253334E-02
|
|
42 -0.3293750031E-02
|
|
43 -0.3102304048E-02
|
|
44 -0.4829616938E-15
|
|
45 0.2628217988E-15
|
|
46 0.8254850503E-02
|
|
47 -0.3302319198E+00
|
|
48 0.3178191115E-01
|
|
49 0.1609432749E+00
|
|
50 0.9953130427E-01
|
|
51 -0.9714841429E-15
|
|
52 -0.8804165246E-01
|
|
53 -0.3620717208E-01
|
|
54 0.4055482658E-15
|
|
55 0.4327503714E-02
|
|
56 -0.7621253343E-02
|
|
57 0.3293750041E-02
|
|
58 -0.3102304051E-02
|
|
59 -0.8050162608E-16
|
|
60 0.3730509121E-15
|
|
61 0.8254850493E-02
|
|
62 -0.3302319199E+00
|
|
63 0.3178191115E-01
|
|
64 -0.1609432749E+00
|
|
65 -0.9953130424E-01
|
|
66 -0.2979404070E-15
|
|
67 0.8804165250E-01
|
|
68 0.3620717207E-01
|
|
69 0.2852509725E-15
|
|
70 0.4327503717E-02
|
|
71 -0.7621253334E-02
|
|
72 0.3293750029E-02
|
|
73 -0.3102304051E-02
|
|
74 -0.2303213745E-15
|
|
75 0.6587461118E-15
|
|
76 -0.8254850503E-02
|
|
77 0.3302319198E+00
|
|
78 -0.3178191114E-01
|
|
79 0.1609432749E+00
|
|
80 -0.9953130426E-01
|
|
81 0.9017017255E-15
|
|
82 -0.8804165246E-01
|
|
83 0.3620717208E-01
|
|
84 -0.8690861907E-15
|
|
85 -0.4327503713E-02
|
|
86 0.7621253344E-02
|
|
87 -0.3293750043E-02
|
|
88 -0.3102304049E-02
|
|
89 0.1567986693E-15
|
|
90 -0.2318033720E-15
|
|
91 0.3167248608E+00
|
|
92 -0.9779743480E-01
|
|
93 0.7928343994E-02
|
|
94 -0.1384904619E-01
|
|
95 -0.2814505703E-15
|
|
96 -0.3167248608E+00
|
|
97 0.9779743480E-01
|
|
98 -0.7928343989E-02
|
|
99 -0.1384904618E-01
|
|
100 -0.2675418853E-15
|
|
101 -0.3167248608E+00
|
|
102 0.9779743480E-01
|
|
103 0.7928343989E-02
|
|
104 0.1384904619E-01
|
|
105 0.1334046553E-15
|
|
106 0.3167248608E+00
|
|
107 -0.9779743480E-01
|
|
108 -0.7928343993E-02
|
|
109 0.1384904618E-01
|
|
110 0.3318040028E-15
|
|
Sym= 1
|
|
Ene= -0.824679796255144
|
|
Spin= Alpha
|
|
Occup= 1.97916502522200
|
|
1 0.1706659452E-02
|
|
2 0.1455736080E-01
|
|
3 0.4167694094E-01
|
|
4 -0.2743556122E+00
|
|
5 -0.1431350445E-12
|
|
6 0.4362435536E-15
|
|
7 0.2214027377E-01
|
|
8 -0.4456843809E-11
|
|
9 -0.8232091710E-15
|
|
10 -0.1697387942E-01
|
|
11 0.1061283583E-01
|
|
12 0.6361043685E-02
|
|
13 -0.9030608106E-12
|
|
14 0.1801450085E-15
|
|
15 -0.4800183340E-15
|
|
16 0.1706659452E-02
|
|
17 0.1455736080E-01
|
|
18 0.4167694094E-01
|
|
19 0.2743556122E+00
|
|
20 0.6991405541E-13
|
|
21 0.6167981276E-15
|
|
22 -0.2214027377E-01
|
|
23 0.4692134741E-11
|
|
24 0.2245183130E-15
|
|
25 -0.1697387942E-01
|
|
26 0.1061283583E-01
|
|
27 0.6361043685E-02
|
|
28 -0.8583762067E-12
|
|
29 0.1549597385E-15
|
|
30 0.1298770076E-15
|
|
31 -0.2377979930E-02
|
|
32 0.2564241602E-02
|
|
33 0.3116510822E-01
|
|
34 -0.1813074237E+00
|
|
35 0.2708665383E+00
|
|
36 -0.4563602202E-15
|
|
37 0.4467082525E-01
|
|
38 -0.7394654767E-01
|
|
39 0.1870953247E-14
|
|
40 0.3421941305E-02
|
|
41 -0.8610171058E-02
|
|
42 0.5188229753E-02
|
|
43 0.5571053316E-02
|
|
44 0.2234510640E-15
|
|
45 -0.4897620623E-15
|
|
46 -0.2377979932E-02
|
|
47 0.2564241599E-02
|
|
48 0.3116510824E-01
|
|
49 -0.1813074237E+00
|
|
50 -0.2708665383E+00
|
|
51 -0.1691859390E-15
|
|
52 0.4467082527E-01
|
|
53 0.7394654768E-01
|
|
54 0.2352196069E-15
|
|
55 0.3421941308E-02
|
|
56 -0.8610171060E-02
|
|
57 0.5188229752E-02
|
|
58 -0.5571053312E-02
|
|
59 0.1333277330E-15
|
|
60 0.1213419620E-15
|
|
61 -0.2377979931E-02
|
|
62 0.2564241599E-02
|
|
63 0.3116510824E-01
|
|
64 0.1813074237E+00
|
|
65 0.2708665383E+00
|
|
66 0.2881734249E-15
|
|
67 -0.4467082527E-01
|
|
68 -0.7394654768E-01
|
|
69 -0.1632686776E-14
|
|
70 0.3421941308E-02
|
|
71 -0.8610171060E-02
|
|
72 0.5188229752E-02
|
|
73 -0.5571053312E-02
|
|
74 0.1668636322E-15
|
|
75 0.4852330227E-15
|
|
76 -0.2377979931E-02
|
|
77 0.2564241602E-02
|
|
78 0.3116510822E-01
|
|
79 0.1813074237E+00
|
|
80 -0.2708665383E+00
|
|
81 0.1104185253E-15
|
|
82 -0.4467082525E-01
|
|
83 0.7394654767E-01
|
|
84 -0.1639400870E-15
|
|
85 0.3421941305E-02
|
|
86 -0.8610171058E-02
|
|
87 0.5188229753E-02
|
|
88 0.5571053316E-02
|
|
89 0.2607500566E-16
|
|
90 -0.4913724055E-16
|
|
91 0.2644476541E+00
|
|
92 -0.9704996275E-01
|
|
93 0.7818472792E-02
|
|
94 -0.1125136457E-01
|
|
95 -0.7223182234E-15
|
|
96 0.2644476541E+00
|
|
97 -0.9704996274E-01
|
|
98 0.7818472793E-02
|
|
99 0.1125136457E-01
|
|
100 0.1366592534E-15
|
|
101 0.2644476541E+00
|
|
102 -0.9704996274E-01
|
|
103 -0.7818472793E-02
|
|
104 -0.1125136457E-01
|
|
105 0.4622318632E-15
|
|
106 0.2644476541E+00
|
|
107 -0.9704996275E-01
|
|
108 -0.7818472793E-02
|
|
109 0.1125136457E-01
|
|
110 -0.2420480969E-15
|
|
Sym= 1
|
|
Ene= -0.736034400232422
|
|
Spin= Alpha
|
|
Occup= 1.97657345863065
|
|
1 -0.1024646808E-02
|
|
2 0.2939358565E+00
|
|
3 -0.1815500918E-01
|
|
4 0.3856882334E-01
|
|
5 0.2164048625E-11
|
|
6 0.1539158131E-14
|
|
7 -0.2754556081E-01
|
|
8 -0.1107078682E-10
|
|
9 -0.9579742452E-17
|
|
10 0.8064011798E-02
|
|
11 -0.9737163600E-02
|
|
12 0.1673151801E-02
|
|
13 -0.1722842602E-11
|
|
14 0.2205883887E-15
|
|
15 0.9119888688E-15
|
|
16 0.1024646808E-02
|
|
17 -0.2939358565E+00
|
|
18 0.1815500918E-01
|
|
19 0.3856882334E-01
|
|
20 -0.3657622322E-12
|
|
21 0.1007886976E-14
|
|
22 -0.2754556081E-01
|
|
23 -0.4282435989E-11
|
|
24 -0.2815587692E-14
|
|
25 -0.8064011798E-02
|
|
26 0.9737163600E-02
|
|
27 -0.1673151801E-02
|
|
28 -0.8449190343E-12
|
|
29 0.1502351933E-14
|
|
30 -0.3912976033E-15
|
|
31 0.7634902015E-03
|
|
32 -0.2008041102E+00
|
|
33 0.1917778314E-01
|
|
34 0.8837573869E-01
|
|
35 -0.2582934222E+00
|
|
36 -0.1435827931E-14
|
|
37 -0.2295428410E-01
|
|
38 0.5673754559E-01
|
|
39 0.9353897944E-15
|
|
40 0.1614523097E-02
|
|
41 0.3239995521E-02
|
|
42 -0.4854519016E-02
|
|
43 0.2358014683E-01
|
|
44 -0.3244525880E-15
|
|
45 -0.6360247995E-16
|
|
46 0.7634902007E-03
|
|
47 -0.2008041102E+00
|
|
48 0.1917778312E-01
|
|
49 0.8837573869E-01
|
|
50 0.2582934222E+00
|
|
51 0.6484603585E-15
|
|
52 -0.2295428410E-01
|
|
53 -0.5673754559E-01
|
|
54 -0.2161259775E-14
|
|
55 0.1614523096E-02
|
|
56 0.3239995522E-02
|
|
57 -0.4854519016E-02
|
|
58 -0.2358014683E-01
|
|
59 -0.9235066951E-16
|
|
60 -0.5831501977E-15
|
|
61 -0.7634902019E-03
|
|
62 0.2008041102E+00
|
|
63 -0.1917778312E-01
|
|
64 0.8837573869E-01
|
|
65 0.2582934222E+00
|
|
66 0.1263740908E-14
|
|
67 -0.2295428409E-01
|
|
68 -0.5673754559E-01
|
|
69 0.1174237150E-15
|
|
70 -0.1614523097E-02
|
|
71 -0.3239995521E-02
|
|
72 0.4854519016E-02
|
|
73 0.2358014683E-01
|
|
74 -0.6651277317E-15
|
|
75 -0.5746225128E-15
|
|
76 -0.7634902003E-03
|
|
77 0.2008041102E+00
|
|
78 -0.1917778314E-01
|
|
79 0.8837573869E-01
|
|
80 -0.2582934222E+00
|
|
81 -0.1422526761E-14
|
|
82 -0.2295428411E-01
|
|
83 0.5673754559E-01
|
|
84 0.3595466982E-14
|
|
85 -0.1614523097E-02
|
|
86 -0.3239995522E-02
|
|
87 0.4854519017E-02
|
|
88 -0.2358014683E-01
|
|
89 0.1884089311E-15
|
|
90 -0.4412428321E-16
|
|
91 -0.3565272518E+00
|
|
92 0.1201193318E+00
|
|
93 -0.1031503876E-01
|
|
94 0.1175337087E-01
|
|
95 -0.1747800594E-15
|
|
96 -0.3565272518E+00
|
|
97 0.1201193318E+00
|
|
98 -0.1031503876E-01
|
|
99 -0.1175337086E-01
|
|
100 0.4041958561E-15
|
|
101 0.3565272518E+00
|
|
102 -0.1201193318E+00
|
|
103 -0.1031503876E-01
|
|
104 -0.1175337086E-01
|
|
105 0.1725683618E-15
|
|
106 0.3565272518E+00
|
|
107 -0.1201193318E+00
|
|
108 -0.1031503876E-01
|
|
109 0.1175337086E-01
|
|
110 -0.5251163844E-15
|
|
Sym= 1
|
|
Ene= -0.698555748003629
|
|
Spin= Alpha
|
|
Occup= 1.97441244605130
|
|
1 -0.5247173298E-12
|
|
2 -0.2061775553E-11
|
|
3 0.5791810376E-11
|
|
4 -0.1977938426E-12
|
|
5 0.1124144821E+00
|
|
6 -0.5626018193E-15
|
|
7 0.1174247582E-11
|
|
8 -0.3438980832E-01
|
|
9 -0.1063437530E-14
|
|
10 -0.8161387354E-13
|
|
11 0.7879583533E-13
|
|
12 0.2818054722E-14
|
|
13 0.1688737091E-01
|
|
14 -0.2217501415E-15
|
|
15 0.7728833471E-16
|
|
16 0.5410022999E-12
|
|
17 0.2121116006E-11
|
|
18 -0.6020931165E-11
|
|
19 -0.1834278205E-12
|
|
20 0.1124144821E+00
|
|
21 0.6117802608E-15
|
|
22 0.1167786185E-11
|
|
23 -0.3438980832E-01
|
|
24 0.1638417578E-14
|
|
25 0.1102749721E-12
|
|
26 -0.1033596587E-12
|
|
27 -0.6915296892E-14
|
|
28 -0.1688737091E-01
|
|
29 -0.3779729164E-15
|
|
30 0.6730084004E-16
|
|
31 0.1016745995E-02
|
|
32 0.1773276629E+00
|
|
33 -0.2980778052E-01
|
|
34 0.3052315545E+00
|
|
35 -0.2731023813E+00
|
|
36 -0.2708200957E-15
|
|
37 -0.7898780253E-01
|
|
38 0.4614449909E-01
|
|
39 0.1278352829E-17
|
|
40 0.1416687589E-01
|
|
41 -0.1221412443E-01
|
|
42 -0.1952751457E-02
|
|
43 0.2613546504E-02
|
|
44 0.1096242426E-15
|
|
45 0.1670219378E-16
|
|
46 -0.1016745995E-02
|
|
47 -0.1773276629E+00
|
|
48 0.2980778052E-01
|
|
49 -0.3052315545E+00
|
|
50 -0.2731023813E+00
|
|
51 -0.2884365983E-15
|
|
52 0.7898780253E-01
|
|
53 0.4614449908E-01
|
|
54 0.1830113008E-15
|
|
55 -0.1416687589E-01
|
|
56 0.1221412443E-01
|
|
57 0.1952751457E-02
|
|
58 0.2613546504E-02
|
|
59 -0.5259256118E-16
|
|
60 -0.1558779524E-15
|
|
61 0.1016745995E-02
|
|
62 0.1773276629E+00
|
|
63 -0.2980778051E-01
|
|
64 -0.3052315545E+00
|
|
65 -0.2731023813E+00
|
|
66 -0.3833657114E-15
|
|
67 0.7898780253E-01
|
|
68 0.4614449908E-01
|
|
69 0.2064046424E-15
|
|
70 0.1416687589E-01
|
|
71 -0.1221412443E-01
|
|
72 -0.1952751457E-02
|
|
73 -0.2613546504E-02
|
|
74 -0.1155073983E-15
|
|
75 0.6062911416E-16
|
|
76 -0.1016745995E-02
|
|
77 -0.1773276629E+00
|
|
78 0.2980778052E-01
|
|
79 0.3052315545E+00
|
|
80 -0.2731023813E+00
|
|
81 0.2047281143E-15
|
|
82 -0.7898780253E-01
|
|
83 0.4614449909E-01
|
|
84 -0.2795413953E-15
|
|
85 -0.1416687589E-01
|
|
86 0.1221412443E-01
|
|
87 0.1952751457E-02
|
|
88 -0.2613546504E-02
|
|
89 0.6531775769E-16
|
|
90 -0.2134273584E-15
|
|
91 -0.2892827747E+00
|
|
92 0.8326317334E-01
|
|
93 -0.2141808331E-02
|
|
94 0.8822384735E-02
|
|
95 0.2205233037E-15
|
|
96 0.2892827747E+00
|
|
97 -0.8326317334E-01
|
|
98 0.2141808330E-02
|
|
99 0.8822384735E-02
|
|
100 -0.2664304667E-15
|
|
101 -0.2892827747E+00
|
|
102 0.8326317334E-01
|
|
103 0.2141808330E-02
|
|
104 0.8822384736E-02
|
|
105 0.1785512428E-15
|
|
106 0.2892827747E+00
|
|
107 -0.8326317334E-01
|
|
108 -0.2141808331E-02
|
|
109 0.8822384735E-02
|
|
110 -0.2272972240E-15
|
|
Sym= 1
|
|
Ene= -0.628509037240322
|
|
Spin= Alpha
|
|
Occup= 1.97334215973616
|
|
1 -0.7205887537E-02
|
|
2 -0.1144088293E+00
|
|
3 0.1204954008E-02
|
|
4 0.5896289365E+00
|
|
5 -0.8018585558E-11
|
|
6 -0.7430682669E-15
|
|
7 0.1959415711E-01
|
|
8 0.1706454241E-10
|
|
9 -0.6496659997E-16
|
|
10 0.1636468165E-01
|
|
11 -0.1708023121E-02
|
|
12 -0.1465665853E-01
|
|
13 0.8044517826E-11
|
|
14 -0.1749499472E-15
|
|
15 0.8012508580E-16
|
|
16 0.7205887537E-02
|
|
17 0.1144088293E+00
|
|
18 -0.1204954008E-02
|
|
19 0.5896289365E+00
|
|
20 0.9435521677E-11
|
|
21 0.3951387297E-15
|
|
22 0.1959415711E-01
|
|
23 -0.3008196011E-10
|
|
24 0.1134571733E-14
|
|
25 -0.1636468165E-01
|
|
26 0.1708023121E-02
|
|
27 0.1465665853E-01
|
|
28 0.8862684515E-11
|
|
29 -0.2258999209E-15
|
|
30 0.1274651742E-16
|
|
31 -0.9424840240E-03
|
|
32 0.2062148120E+00
|
|
33 -0.2841033912E-01
|
|
34 -0.2817806925E-01
|
|
35 -0.1556925178E+00
|
|
36 0.2609187926E-15
|
|
37 0.6470849075E-01
|
|
38 0.1117703676E+00
|
|
39 -0.2928884419E-16
|
|
40 -0.2293740990E-01
|
|
41 0.2525955826E-01
|
|
42 -0.2322148509E-02
|
|
43 -0.3132214435E-02
|
|
44 0.1503248910E-15
|
|
45 0.2150156230E-15
|
|
46 -0.9424840146E-03
|
|
47 0.2062148121E+00
|
|
48 -0.2841033916E-01
|
|
49 -0.2817806926E-01
|
|
50 0.1556925178E+00
|
|
51 0.5745669800E-16
|
|
52 0.6470849076E-01
|
|
53 -0.1117703676E+00
|
|
54 -0.1345182548E-15
|
|
55 -0.2293740990E-01
|
|
56 0.2525955825E-01
|
|
57 -0.2322148504E-02
|
|
58 0.3132214437E-02
|
|
59 0.6157055340E-16
|
|
60 0.1786742262E-15
|
|
61 0.9424840238E-03
|
|
62 -0.2062148120E+00
|
|
63 0.2841033913E-01
|
|
64 -0.2817806925E-01
|
|
65 0.1556925178E+00
|
|
66 0.1588862482E-15
|
|
67 0.6470849076E-01
|
|
68 -0.1117703676E+00
|
|
69 -0.4414870301E-15
|
|
70 0.2293740990E-01
|
|
71 -0.2525955826E-01
|
|
72 0.2322148509E-02
|
|
73 -0.3132214435E-02
|
|
74 0.3383203352E-16
|
|
75 0.1032585943E-15
|
|
76 0.9424840148E-03
|
|
77 -0.2062148121E+00
|
|
78 0.2841033914E-01
|
|
79 -0.2817806926E-01
|
|
80 -0.1556925178E+00
|
|
81 -0.3087535264E-15
|
|
82 0.6470849075E-01
|
|
83 0.1117703676E+00
|
|
84 -0.1506995474E-15
|
|
85 0.2293740990E-01
|
|
86 -0.2525955825E-01
|
|
87 0.2322148505E-02
|
|
88 0.3132214437E-02
|
|
89 -0.1461630608E-15
|
|
90 -0.1984404891E-15
|
|
91 0.1581934154E-01
|
|
92 -0.2156568182E-01
|
|
93 -0.3759413001E-02
|
|
94 -0.2598582918E-02
|
|
95 -0.1624611061E-16
|
|
96 0.1581934155E-01
|
|
97 -0.2156568181E-01
|
|
98 -0.3759413002E-02
|
|
99 0.2598582917E-02
|
|
100 0.2140383860E-15
|
|
101 -0.1581934155E-01
|
|
102 0.2156568182E-01
|
|
103 -0.3759413002E-02
|
|
104 0.2598582919E-02
|
|
105 -0.1003242463E-15
|
|
106 -0.1581934154E-01
|
|
107 0.2156568182E-01
|
|
108 -0.3759413001E-02
|
|
109 -0.2598582916E-02
|
|
110 0.1011252542E-16
|
|
Sym= 1
|
|
Ene= -0.781756030802650
|
|
Spin= Alpha
|
|
Occup= 1.97051190289103
|
|
1 -0.3007317989E-11
|
|
2 -0.1126264987E-10
|
|
3 0.3390844972E-10
|
|
4 -0.2242239705E-12
|
|
5 0.4410237939E+00
|
|
6 -0.6558155625E-15
|
|
7 0.6675042681E-11
|
|
8 -0.7719998347E-01
|
|
9 0.1440876768E-14
|
|
10 -0.3927793835E-12
|
|
11 0.4271072929E-12
|
|
12 -0.3432786986E-13
|
|
13 0.1855423067E-01
|
|
14 0.1388643073E-15
|
|
15 0.1891234570E-15
|
|
16 0.3080144493E-11
|
|
17 0.1151631652E-10
|
|
18 -0.3484940933E-10
|
|
19 -0.2038847774E-12
|
|
20 0.4410237939E+00
|
|
21 0.4635696917E-15
|
|
22 0.6592585642E-11
|
|
23 -0.7719998347E-01
|
|
24 -0.7057765074E-15
|
|
25 0.5343866355E-12
|
|
26 -0.5535872739E-12
|
|
27 0.1920067798E-13
|
|
28 -0.1855423067E-01
|
|
29 -0.1744887399E-15
|
|
30 -0.2626107332E-16
|
|
31 0.8462033642E-03
|
|
32 0.2130905475E-01
|
|
33 -0.1374202249E-01
|
|
34 -0.3241216303E+00
|
|
35 -0.2327103326E+00
|
|
36 0.3389798705E-15
|
|
37 0.9316992353E-01
|
|
38 0.5850858267E-01
|
|
39 -0.7375139293E-15
|
|
40 -0.3254757202E-02
|
|
41 0.5817007497E-02
|
|
42 -0.2562250295E-02
|
|
43 0.9868842352E-02
|
|
44 0.4405361609E-15
|
|
45 0.2531784331E-15
|
|
46 -0.8462033657E-03
|
|
47 -0.2130905476E-01
|
|
48 0.1374202248E-01
|
|
49 0.3241216303E+00
|
|
50 -0.2327103326E+00
|
|
51 -0.2401488486E-15
|
|
52 -0.9316992354E-01
|
|
53 0.5850858263E-01
|
|
54 -0.2447343911E-15
|
|
55 0.3254757198E-02
|
|
56 -0.5817007495E-02
|
|
57 0.2562250297E-02
|
|
58 0.9868842350E-02
|
|
59 0.2292271244E-15
|
|
60 -0.3699896509E-15
|
|
61 0.8462033656E-03
|
|
62 0.2130905476E-01
|
|
63 -0.1374202248E-01
|
|
64 0.3241216303E+00
|
|
65 -0.2327103326E+00
|
|
66 -0.1029124066E-14
|
|
67 -0.9316992354E-01
|
|
68 0.5850858263E-01
|
|
69 0.1468136229E-14
|
|
70 -0.3254757198E-02
|
|
71 0.5817007495E-02
|
|
72 -0.2562250297E-02
|
|
73 -0.9868842350E-02
|
|
74 0.1868198818E-15
|
|
75 -0.6300170388E-16
|
|
76 -0.8462033642E-03
|
|
77 -0.2130905475E-01
|
|
78 0.1374202249E-01
|
|
79 -0.3241216303E+00
|
|
80 -0.2327103326E+00
|
|
81 -0.9633921365E-15
|
|
82 0.9316992353E-01
|
|
83 0.5850858267E-01
|
|
84 0.9641405448E-15
|
|
85 0.3254757202E-02
|
|
86 -0.5817007497E-02
|
|
87 0.2562250295E-02
|
|
88 -0.9868842352E-02
|
|
89 -0.1602713460E-15
|
|
90 0.5782763970E-15
|
|
91 -0.3039991380E-01
|
|
92 0.1180969276E-01
|
|
93 -0.4074604027E-02
|
|
94 -0.6481307190E-03
|
|
95 0.1188698114E-15
|
|
96 0.3039991379E-01
|
|
97 -0.1180969278E-01
|
|
98 0.4074604023E-02
|
|
99 -0.6481307175E-03
|
|
100 0.1523681564E-15
|
|
101 -0.3039991379E-01
|
|
102 0.1180969278E-01
|
|
103 0.4074604023E-02
|
|
104 -0.6481307171E-03
|
|
105 -0.4812797119E-15
|
|
106 0.3039991380E-01
|
|
107 -0.1180969276E-01
|
|
108 -0.4074604027E-02
|
|
109 -0.6481307194E-03
|
|
110 0.5176006935E-15
|
|
Sym= 1
|
|
Ene= -0.649682382992674
|
|
Spin= Alpha
|
|
Occup= 1.96997741740819
|
|
1 0.7026203493E-11
|
|
2 0.2747518514E-10
|
|
3 -0.4812846803E-10
|
|
4 0.5677630012E-11
|
|
5 0.4624537806E+00
|
|
6 0.1761010239E-15
|
|
7 -0.2016351668E-10
|
|
8 -0.7934749557E-01
|
|
9 0.7362781364E-16
|
|
10 0.2369152581E-12
|
|
11 -0.6060752539E-11
|
|
12 0.5823837470E-11
|
|
13 0.2416251388E-01
|
|
14 0.1347114621E-15
|
|
15 0.2665181930E-15
|
|
16 -0.3052030620E-11
|
|
17 -0.1276696043E-10
|
|
18 0.7713027406E-11
|
|
19 0.6016702938E-11
|
|
20 -0.4624537806E+00
|
|
21 0.5942639416E-15
|
|
22 -0.1249830040E-10
|
|
23 0.7934749557E-01
|
|
24 -0.1206836310E-14
|
|
25 0.1769772870E-12
|
|
26 0.4001144883E-11
|
|
27 -0.4178121980E-11
|
|
28 0.2416251388E-01
|
|
29 -0.3771114876E-15
|
|
30 -0.6207791924E-15
|
|
31 0.1113475527E-02
|
|
32 0.1174960609E+00
|
|
33 -0.3307412474E-01
|
|
34 -0.7930517625E-01
|
|
35 -0.3310433877E+00
|
|
36 -0.3945223640E-16
|
|
37 0.2941510947E-01
|
|
38 0.6292447283E-01
|
|
39 -0.1437250758E-15
|
|
40 0.6239520550E-02
|
|
41 -0.2171148991E-02
|
|
42 -0.4068371733E-02
|
|
43 0.3485681490E-01
|
|
44 0.1270655811E-15
|
|
45 -0.4076950467E-15
|
|
46 -0.1113475522E-02
|
|
47 -0.1174960609E+00
|
|
48 0.3307412475E-01
|
|
49 0.7930517624E-01
|
|
50 -0.3310433877E+00
|
|
51 0.7947566707E-15
|
|
52 -0.2941510946E-01
|
|
53 0.6292447283E-01
|
|
54 -0.9366478205E-15
|
|
55 -0.6239520551E-02
|
|
56 0.2171148986E-02
|
|
57 0.4068371738E-02
|
|
58 0.3485681489E-01
|
|
59 0.6786645115E-16
|
|
60 -0.1940003187E-15
|
|
61 -0.1113475527E-02
|
|
62 -0.1174960609E+00
|
|
63 0.3307412475E-01
|
|
64 -0.7930517624E-01
|
|
65 0.3310433877E+00
|
|
66 0.3019114369E-15
|
|
67 0.2941510948E-01
|
|
68 -0.6292447283E-01
|
|
69 -0.6314637959E-15
|
|
70 -0.6239520549E-02
|
|
71 0.2171148992E-02
|
|
72 0.4068371731E-02
|
|
73 0.3485681490E-01
|
|
74 0.5105206237E-16
|
|
75 -0.3580270365E-15
|
|
76 0.1113475521E-02
|
|
77 0.1174960609E+00
|
|
78 -0.3307412474E-01
|
|
79 0.7930517624E-01
|
|
80 0.3310433877E+00
|
|
81 -0.7811985621E-15
|
|
82 -0.2941510946E-01
|
|
83 -0.6292447283E-01
|
|
84 0.1094523972E-14
|
|
85 0.6239520552E-02
|
|
86 -0.2171148986E-02
|
|
87 -0.4068371739E-02
|
|
88 0.3485681490E-01
|
|
89 -0.8475910363E-16
|
|
90 0.1811205564E-15
|
|
91 -0.2330229137E+00
|
|
92 0.4855284684E-01
|
|
93 -0.5283991668E-02
|
|
94 0.1455610134E-02
|
|
95 0.3105526010E-15
|
|
96 0.2330229137E+00
|
|
97 -0.4855284684E-01
|
|
98 0.5283991671E-02
|
|
99 0.1455610134E-02
|
|
100 0.2124538699E-15
|
|
101 0.2330229137E+00
|
|
102 -0.4855284684E-01
|
|
103 -0.5283991671E-02
|
|
104 -0.1455610134E-02
|
|
105 0.5302354350E-16
|
|
106 -0.2330229137E+00
|
|
107 0.4855284685E-01
|
|
108 0.5283991668E-02
|
|
109 -0.1455610134E-02
|
|
110 -0.3645907425E-15
|
|
Sym= 1
|
|
Ene= -0.541717238816988
|
|
Spin= Alpha
|
|
Occup= 1.96801140385546
|
|
1 -0.1567472017E-02
|
|
2 -0.2306604599E-01
|
|
3 -0.5412274302E-01
|
|
4 0.4558787842E+00
|
|
5 -0.6435351874E-14
|
|
6 0.1078508815E-14
|
|
7 0.5545041131E-01
|
|
8 0.1941864906E-11
|
|
9 -0.1201388153E-14
|
|
10 0.4031980342E-02
|
|
11 0.8557515012E-02
|
|
12 -0.1258949491E-01
|
|
13 0.3119232614E-12
|
|
14 -0.2551158669E-15
|
|
15 0.3398492962E-16
|
|
16 -0.1567472017E-02
|
|
17 -0.2306604599E-01
|
|
18 -0.5412274302E-01
|
|
19 -0.4558787842E+00
|
|
20 0.1909530309E-13
|
|
21 -0.4100764610E-15
|
|
22 -0.5545041131E-01
|
|
23 -0.2015481819E-11
|
|
24 0.4898052451E-15
|
|
25 0.4031980342E-02
|
|
26 0.8557515012E-02
|
|
27 -0.1258949491E-01
|
|
28 0.2889562398E-12
|
|
29 -0.6258187557E-15
|
|
30 -0.3780252080E-15
|
|
31 0.3793462250E-02
|
|
32 -0.4227336027E-01
|
|
33 -0.4728298324E-01
|
|
34 -0.3894163862E+00
|
|
35 -0.8701598118E-01
|
|
36 -0.1070762844E-14
|
|
37 0.1063423875E+00
|
|
38 0.5485719479E-01
|
|
39 0.1263000534E-14
|
|
40 -0.2520545952E-01
|
|
41 0.2650544001E-01
|
|
42 -0.1299980482E-02
|
|
43 -0.7726611945E-02
|
|
44 0.7323634569E-15
|
|
45 0.1691941780E-15
|
|
46 0.3793462251E-02
|
|
47 -0.4227336027E-01
|
|
48 -0.4728298325E-01
|
|
49 -0.3894163862E+00
|
|
50 0.8701598118E-01
|
|
51 0.1243348847E-14
|
|
52 0.1063423875E+00
|
|
53 -0.5485719479E-01
|
|
54 -0.1121900209E-14
|
|
55 -0.2520545953E-01
|
|
56 0.2650544001E-01
|
|
57 -0.1299980482E-02
|
|
58 0.7726611943E-02
|
|
59 0.1002530121E-14
|
|
60 -0.4707211587E-15
|
|
61 0.3793462251E-02
|
|
62 -0.4227336027E-01
|
|
63 -0.4728298325E-01
|
|
64 0.3894163862E+00
|
|
65 -0.8701598118E-01
|
|
66 0.5148131972E-15
|
|
67 -0.1063423875E+00
|
|
68 0.5485719479E-01
|
|
69 -0.1721136250E-14
|
|
70 -0.2520545953E-01
|
|
71 0.2650544001E-01
|
|
72 -0.1299980482E-02
|
|
73 0.7726611943E-02
|
|
74 -0.3656134087E-16
|
|
75 0.4602691912E-15
|
|
76 0.3793462250E-02
|
|
77 -0.4227336027E-01
|
|
78 -0.4728298324E-01
|
|
79 0.3894163862E+00
|
|
80 0.8701598118E-01
|
|
81 -0.8163392907E-15
|
|
82 -0.1063423875E+00
|
|
83 -0.5485719479E-01
|
|
84 0.6925925689E-15
|
|
85 -0.2520545952E-01
|
|
86 0.2650544001E-01
|
|
87 -0.1299980482E-02
|
|
88 -0.7726611945E-02
|
|
89 0.7093993239E-15
|
|
90 -0.3816980835E-15
|
|
91 0.1723015725E+00
|
|
92 -0.2926302631E-01
|
|
93 -0.5809575578E-02
|
|
94 -0.5193268980E-02
|
|
95 -0.2659087852E-15
|
|
96 0.1723015725E+00
|
|
97 -0.2926302632E-01
|
|
98 -0.5809575579E-02
|
|
99 0.5193268980E-02
|
|
100 -0.3675535261E-15
|
|
101 0.1723015725E+00
|
|
102 -0.2926302632E-01
|
|
103 0.5809575579E-02
|
|
104 -0.5193268980E-02
|
|
105 0.1073952593E-16
|
|
106 0.1723015725E+00
|
|
107 -0.2926302631E-01
|
|
108 0.5809575578E-02
|
|
109 0.5193268979E-02
|
|
110 -0.9954970508E-15
|
|
Sym= 1
|
|
Ene= -0.642232372586154
|
|
Spin= Alpha
|
|
Occup= 1.95510921960541
|
|
1 -0.4198797376E-15
|
|
2 -0.1532120246E-14
|
|
3 0.3035727985E-14
|
|
4 -0.6626242326E-15
|
|
5 0.8020995074E-16
|
|
6 -0.3629284873E+00
|
|
7 0.1120196028E-14
|
|
8 0.1579012608E-14
|
|
9 0.1775386497E-01
|
|
10 0.2378970325E-15
|
|
11 -0.3325327357E-15
|
|
12 0.9463569564E-16
|
|
13 0.2747437841E-15
|
|
14 -0.2014371195E-01
|
|
15 -0.3958305841E-14
|
|
16 0.1951069946E-15
|
|
17 0.1298323419E-14
|
|
18 -0.2303581221E-14
|
|
19 0.6785430818E-15
|
|
20 -0.1392421541E-15
|
|
21 -0.3629284873E+00
|
|
22 -0.7830254508E-16
|
|
23 -0.1829092992E-14
|
|
24 0.1775386497E-01
|
|
25 -0.2062965919E-15
|
|
26 0.2737550139E-16
|
|
27 0.1789210830E-15
|
|
28 0.4999438594E-16
|
|
29 0.2014371195E-01
|
|
30 0.5726957172E-14
|
|
31 0.6216009400E-15
|
|
32 -0.8823802888E-15
|
|
33 -0.2396975233E-14
|
|
34 -0.2459119222E-15
|
|
35 -0.7848478635E-15
|
|
36 -0.3171988379E+00
|
|
37 0.1208898525E-14
|
|
38 0.3090543099E-14
|
|
39 0.3162516898E-01
|
|
40 0.3010103437E-16
|
|
41 -0.3783866260E-15
|
|
42 0.3482856268E-15
|
|
43 0.2522780880E-15
|
|
44 -0.5451911357E-02
|
|
45 0.1795726075E-01
|
|
46 -0.6616630339E-15
|
|
47 0.1188050962E-14
|
|
48 -0.1347873724E-14
|
|
49 -0.3610527831E-15
|
|
50 0.8800468047E-15
|
|
51 -0.3171988379E+00
|
|
52 -0.8963748246E-15
|
|
53 0.1050731719E-14
|
|
54 0.3162516898E-01
|
|
55 0.4713807010E-15
|
|
56 -0.1843975876E-15
|
|
57 -0.2869830959E-15
|
|
58 -0.4214477030E-15
|
|
59 -0.5451911357E-02
|
|
60 -0.1795726075E-01
|
|
61 -0.1097634339E-14
|
|
62 -0.1626836526E-14
|
|
63 0.5596014501E-14
|
|
64 0.1083940712E-14
|
|
65 0.2232326561E-15
|
|
66 -0.3171988379E+00
|
|
67 -0.4789276319E-15
|
|
68 -0.2521076236E-14
|
|
69 0.3162516898E-01
|
|
70 0.5057050026E-15
|
|
71 -0.4090199840E-16
|
|
72 -0.4648030394E-15
|
|
73 -0.4588460793E-15
|
|
74 0.5451911357E-02
|
|
75 0.1795726075E-01
|
|
76 -0.3950412339E-15
|
|
77 -0.2629902763E-15
|
|
78 0.5352088014E-15
|
|
79 -0.1926645195E-15
|
|
80 0.3027098222E-15
|
|
81 -0.3171988379E+00
|
|
82 -0.7527304100E-15
|
|
83 -0.2954138566E-14
|
|
84 0.3162516898E-01
|
|
85 -0.4559908004E-15
|
|
86 0.3853624614E-15
|
|
87 0.7062832140E-16
|
|
88 -0.1911231564E-15
|
|
89 0.5451911357E-02
|
|
90 -0.1795726075E-01
|
|
91 -0.8914000179E-16
|
|
92 -0.4600448520E-15
|
|
93 -0.8460680412E-16
|
|
94 -0.2087411147E-15
|
|
95 -0.6763705989E-02
|
|
96 -0.3432767724E-16
|
|
97 0.2659376476E-15
|
|
98 0.2389931367E-15
|
|
99 -0.1128800774E-15
|
|
100 -0.6763705989E-02
|
|
101 0.5570959424E-16
|
|
102 -0.5548382430E-15
|
|
103 0.4081958218E-16
|
|
104 0.1028230434E-15
|
|
105 -0.6763705989E-02
|
|
106 -0.1522133783E-15
|
|
107 -0.6778939399E-15
|
|
108 0.1289144080E-15
|
|
109 0.1923639764E-15
|
|
110 -0.6763705989E-02
|
|
Sym= 1
|
|
Ene= -0.498359553696859
|
|
Spin= Alpha
|
|
Occup= 1.91424125893485
|
|
1 -0.6306049112E-15
|
|
2 -0.1757349673E-15
|
|
3 -0.1737057647E-15
|
|
4 0.9942108540E-15
|
|
5 0.3834405507E-17
|
|
6 0.5145795376E+00
|
|
7 -0.2010919795E-14
|
|
8 -0.1598934379E-14
|
|
9 0.2759641514E-02
|
|
10 -0.2752483522E-15
|
|
11 0.1394107195E-15
|
|
12 0.1358375287E-15
|
|
13 0.5996568953E-16
|
|
14 0.2128576925E-01
|
|
15 0.2608388133E-15
|
|
16 0.9345348307E-15
|
|
17 0.2868379071E-14
|
|
18 -0.3164879399E-14
|
|
19 0.1799458843E-14
|
|
20 0.5443982795E-15
|
|
21 -0.5145795376E+00
|
|
22 -0.1581637140E-14
|
|
23 0.3624330159E-14
|
|
24 -0.2759641514E-02
|
|
25 0.1018540183E-14
|
|
26 -0.5439484947E-15
|
|
27 -0.4745917922E-15
|
|
28 -0.2444688988E-15
|
|
29 0.2128576925E-01
|
|
30 0.1960777825E-14
|
|
31 -0.6465713239E-15
|
|
32 -0.2638919833E-14
|
|
33 0.6704673813E-14
|
|
34 -0.5764890300E-15
|
|
35 0.2028274784E-15
|
|
36 0.2357459627E+00
|
|
37 0.2991034747E-14
|
|
38 -0.4404848234E-14
|
|
39 0.1187027816E-01
|
|
40 0.1074702173E-14
|
|
41 -0.6185632658E-15
|
|
42 -0.4561389545E-15
|
|
43 0.1781721118E-14
|
|
44 -0.1871581558E-01
|
|
45 -0.2266683967E-01
|
|
46 0.6081095753E-15
|
|
47 0.2445094476E-14
|
|
48 -0.2634731901E-14
|
|
49 -0.1155959062E-14
|
|
50 0.1849861814E-15
|
|
51 0.2357459627E+00
|
|
52 0.2315273959E-14
|
|
53 -0.2913116826E-14
|
|
54 0.1187027816E-01
|
|
55 -0.5380847651E-15
|
|
56 0.4973716801E-15
|
|
57 0.4071304970E-16
|
|
58 0.4560220222E-15
|
|
59 -0.1871581558E-01
|
|
60 0.2266683967E-01
|
|
61 0.1995269906E-15
|
|
62 -0.6271897508E-15
|
|
63 -0.6335246342E-14
|
|
64 -0.1509652115E-15
|
|
65 -0.4191511159E-15
|
|
66 -0.2357459627E+00
|
|
67 0.7824850568E-15
|
|
68 0.2259061360E-14
|
|
69 -0.1187027816E-01
|
|
70 -0.3163358389E-15
|
|
71 0.1700526236E-16
|
|
72 0.2993306242E-15
|
|
73 0.6450254474E-15
|
|
74 -0.1871581558E-01
|
|
75 0.2266683967E-01
|
|
76 -0.2469790550E-15
|
|
77 0.6726314314E-15
|
|
78 0.1759938899E-14
|
|
79 0.3200369729E-15
|
|
80 0.1628057999E-15
|
|
81 -0.2357459627E+00
|
|
82 0.1831912945E-14
|
|
83 0.2281512927E-14
|
|
84 -0.1187027816E-01
|
|
85 0.2943428183E-16
|
|
86 -0.3945415894E-15
|
|
87 0.3651073429E-15
|
|
88 0.1089850435E-14
|
|
89 -0.1871581558E-01
|
|
90 -0.2266683967E-01
|
|
91 0.3039685308E-14
|
|
92 -0.2260350541E-15
|
|
93 0.5821484419E-15
|
|
94 0.1664330234E-15
|
|
95 0.5162502056E-02
|
|
96 -0.4787182232E-15
|
|
97 -0.4768325212E-15
|
|
98 -0.5163649204E-15
|
|
99 -0.2319825146E-15
|
|
100 0.5162502056E-02
|
|
101 0.8370782221E-15
|
|
102 -0.1384723380E-14
|
|
103 0.4894218365E-16
|
|
104 0.7885556163E-16
|
|
105 -0.5162502056E-02
|
|
106 0.1106658428E-14
|
|
107 -0.3432060931E-15
|
|
108 0.4452862510E-15
|
|
109 -0.7086661624E-16
|
|
110 -0.5162502056E-02
|
|
Sym= 1
|
|
Ene= -0.424935223284301
|
|
Spin= Alpha
|
|
Occup= 1.91299812089195
|
|
1 0.1391399246E-15
|
|
2 -0.7068384130E-15
|
|
3 0.9411014862E-15
|
|
4 0.8747514049E-15
|
|
5 -0.1110489036E-15
|
|
6 -0.5185613201E-13
|
|
7 -0.5539127347E-15
|
|
8 0.6720246045E-15
|
|
9 -0.1256395689E-14
|
|
10 0.2033517467E-16
|
|
11 -0.3749516619E-15
|
|
12 0.3546165897E-15
|
|
13 0.8343218643E-15
|
|
14 -0.1786519919E-14
|
|
15 -0.2181831662E-01
|
|
16 -0.1360584088E-15
|
|
17 0.2376591147E-14
|
|
18 -0.2456757855E-14
|
|
19 0.3884230727E-15
|
|
20 -0.5472409388E-15
|
|
21 0.5174387487E-13
|
|
22 0.2182505369E-15
|
|
23 0.1069793727E-14
|
|
24 0.2808344342E-14
|
|
25 0.1879568940E-15
|
|
26 0.2901537294E-15
|
|
27 -0.4781105209E-15
|
|
28 -0.4723762728E-15
|
|
29 -0.2726979193E-14
|
|
30 -0.2181831662E-01
|
|
31 0.2382715013E-15
|
|
32 0.2093081176E-14
|
|
33 -0.3741992927E-14
|
|
34 0.1846192911E-15
|
|
35 0.1059037523E-14
|
|
36 -0.4437184069E+00
|
|
37 -0.1152176523E-14
|
|
38 0.1812112062E-15
|
|
39 -0.8339518557E-02
|
|
40 0.9610511676E-15
|
|
41 -0.3982678583E-15
|
|
42 -0.5627833197E-15
|
|
43 -0.2033931717E-15
|
|
44 -0.1728224548E-01
|
|
45 0.2747068146E-02
|
|
46 0.3284058157E-15
|
|
47 0.2172520386E-14
|
|
48 -0.7392937421E-16
|
|
49 -0.3290825695E-15
|
|
50 0.1516248067E-14
|
|
51 0.4437184069E+00
|
|
52 0.1812129562E-14
|
|
53 -0.7743657118E-15
|
|
54 0.8339518557E-02
|
|
55 0.6528063517E-15
|
|
56 -0.3360855461E-15
|
|
57 -0.3167208480E-15
|
|
58 -0.4620647085E-15
|
|
59 0.1728224548E-01
|
|
60 0.2747068146E-02
|
|
61 -0.3879704746E-15
|
|
62 -0.3148470944E-14
|
|
63 0.4279791391E-14
|
|
64 0.6256028808E-15
|
|
65 0.5883083703E-15
|
|
66 -0.4437184069E+00
|
|
67 -0.1846253195E-14
|
|
68 -0.2269278240E-14
|
|
69 -0.8339518557E-02
|
|
70 -0.8554423034E-15
|
|
71 0.2619185294E-15
|
|
72 0.5935237844E-15
|
|
73 0.5327513227E-15
|
|
74 0.1728224548E-01
|
|
75 0.2747068146E-02
|
|
76 0.6174769879E-15
|
|
77 0.2410121819E-14
|
|
78 -0.3673272677E-14
|
|
79 -0.2789045727E-15
|
|
80 -0.7707991709E-17
|
|
81 0.4437184069E+00
|
|
82 0.1876509899E-14
|
|
83 -0.1003489196E-14
|
|
84 0.8339518557E-02
|
|
85 -0.6533605217E-15
|
|
86 -0.5904305453E-16
|
|
87 0.7124036187E-15
|
|
88 -0.1775174424E-15
|
|
89 -0.1728224548E-01
|
|
90 0.2747068146E-02
|
|
91 -0.8034821382E-15
|
|
92 0.5550840098E-15
|
|
93 -0.9393721373E-16
|
|
94 0.6087924517E-15
|
|
95 -0.1016617076E-01
|
|
96 -0.1877995195E-15
|
|
97 0.1191991583E-14
|
|
98 0.5552024406E-16
|
|
99 0.1063387575E-15
|
|
100 0.1016617076E-01
|
|
101 -0.7682694237E-16
|
|
102 0.6017407727E-15
|
|
103 -0.1671081694E-15
|
|
104 -0.1575463645E-15
|
|
105 -0.1016617076E-01
|
|
106 0.9078314141E-16
|
|
107 -0.7169949198E-15
|
|
108 -0.1050053322E-15
|
|
109 -0.9837655560E-15
|
|
110 0.1016617076E-01
|
|
Sym= 1
|
|
Ene= 5.105931170169003E-002
|
|
Spin= Alpha
|
|
Occup= 8.597440803508320E-002
|
|
1 -0.7545407636E-15
|
|
2 -0.3336158201E-15
|
|
3 0.1034153559E-14
|
|
4 0.6160072939E-15
|
|
5 0.2129920877E-15
|
|
6 -0.6745085824E+00
|
|
7 -0.6495037595E-16
|
|
8 0.1490917686E-14
|
|
9 0.5405432178E-01
|
|
10 0.3468176790E-15
|
|
11 -0.3182530737E-16
|
|
12 -0.3149925445E-15
|
|
13 0.4255258498E-15
|
|
14 -0.2440863653E-02
|
|
15 -0.2394608779E-14
|
|
16 -0.3990954426E-15
|
|
17 0.3743825884E-15
|
|
18 -0.7230436916E-15
|
|
19 -0.5952292402E-15
|
|
20 -0.9786508121E-16
|
|
21 -0.6745085824E+00
|
|
22 0.7933626060E-15
|
|
23 -0.2300917840E-14
|
|
24 0.5405432178E-01
|
|
25 0.1769648663E-15
|
|
26 -0.1745656243E-15
|
|
27 -0.2399414886E-17
|
|
28 0.3689890780E-15
|
|
29 0.2440863653E-02
|
|
30 0.6794688487E-15
|
|
31 -0.1765165603E-14
|
|
32 -0.1094358345E-14
|
|
33 -0.2120134473E-14
|
|
34 -0.1435264650E-16
|
|
35 -0.3592029838E-15
|
|
36 0.3401639843E+00
|
|
37 0.8742780906E-15
|
|
38 0.2370916087E-14
|
|
39 -0.2401925577E-01
|
|
40 -0.2145127975E-15
|
|
41 -0.8131893058E-15
|
|
42 0.1027702130E-14
|
|
43 0.8178899773E-15
|
|
44 0.3883588252E-01
|
|
45 0.2448766136E-01
|
|
46 0.3224772951E-15
|
|
47 -0.5549366609E-15
|
|
48 0.4615291365E-15
|
|
49 -0.3769143467E-15
|
|
50 -0.3809668339E-15
|
|
51 0.3401639843E+00
|
|
52 -0.1412686138E-14
|
|
53 0.2130924861E-14
|
|
54 -0.2401925577E-01
|
|
55 0.1052037793E-15
|
|
56 -0.4333317468E-15
|
|
57 0.3281278939E-15
|
|
58 -0.4921166243E-15
|
|
59 0.3883588252E-01
|
|
60 -0.2448766136E-01
|
|
61 -0.1400601105E-15
|
|
62 -0.2065597794E-14
|
|
63 0.5812649997E-14
|
|
64 0.5585008400E-15
|
|
65 0.1254320676E-15
|
|
66 0.3401639843E+00
|
|
67 -0.3002217507E-15
|
|
68 -0.3282647909E-14
|
|
69 -0.2401925577E-01
|
|
70 -0.1453632578E-15
|
|
71 0.2414357321E-15
|
|
72 -0.9607250110E-16
|
|
73 -0.1018960841E-15
|
|
74 -0.3883588252E-01
|
|
75 0.2448766136E-01
|
|
76 0.5035912378E-15
|
|
77 0.1872808553E-14
|
|
78 -0.3303301291E-14
|
|
79 -0.1333074222E-15
|
|
80 -0.9250564744E-15
|
|
81 0.3401639843E+00
|
|
82 -0.1909005081E-14
|
|
83 -0.2005042723E-14
|
|
84 -0.2401925577E-01
|
|
85 0.5698802576E-15
|
|
86 -0.5606154530E-15
|
|
87 -0.9264731061E-17
|
|
88 0.2832011633E-15
|
|
89 -0.3883588252E-01
|
|
90 -0.2448766136E-01
|
|
91 0.9997399903E-15
|
|
92 -0.6704828013E-15
|
|
93 0.3028639944E-15
|
|
94 -0.7498870469E-15
|
|
95 0.8528081718E-02
|
|
96 -0.2176008634E-15
|
|
97 0.7611163604E-16
|
|
98 0.6472935579E-15
|
|
99 -0.2207155136E-15
|
|
100 0.8528081718E-02
|
|
101 -0.8880275759E-16
|
|
102 0.3766111507E-15
|
|
103 0.3294014115E-15
|
|
104 0.2422952217E-15
|
|
105 0.8528081718E-02
|
|
106 0.2284758564E-16
|
|
107 0.6633006109E-15
|
|
108 0.2164626030E-15
|
|
109 -0.1151580173E-15
|
|
110 0.8528081718E-02
|
|
Sym= 1
|
|
Ene= 8.174293940324570E-002
|
|
Spin= Alpha
|
|
Occup= 6.880353839581550E-002
|
|
1 -0.7497034798E-15
|
|
2 -0.1604109935E-15
|
|
3 0.2313533875E-14
|
|
4 0.8092386387E-15
|
|
5 -0.4226496800E-15
|
|
6 -0.8622378668E-15
|
|
7 -0.2666877728E-15
|
|
8 0.6863013386E-15
|
|
9 0.2303223540E-14
|
|
10 0.1306910042E-15
|
|
11 0.1469223508E-15
|
|
12 -0.2776134179E-15
|
|
13 -0.1806578445E-15
|
|
14 -0.3796363472E-15
|
|
15 0.4541297323E-01
|
|
16 -0.2045416569E-15
|
|
17 0.1146233461E-14
|
|
18 -0.1979152808E-14
|
|
19 -0.5084812521E-15
|
|
20 0.5007687809E-15
|
|
21 -0.6079730623E-15
|
|
22 0.4142740564E-15
|
|
23 -0.4062195623E-15
|
|
24 0.3654720447E-14
|
|
25 0.4883583526E-16
|
|
26 -0.3847800312E-15
|
|
27 0.3359441331E-15
|
|
28 0.2653644940E-15
|
|
29 0.1165978023E-14
|
|
30 -0.4541297323E-01
|
|
31 0.5331404051E-15
|
|
32 -0.1685948420E-14
|
|
33 0.1175179009E-14
|
|
34 0.1366213838E-15
|
|
35 0.7015549436E-15
|
|
36 0.6074252874E+00
|
|
37 0.3613438040E-14
|
|
38 -0.1796692918E-14
|
|
39 -0.1984559654E-01
|
|
40 0.3782569852E-16
|
|
41 -0.9287634477E-15
|
|
42 0.8909378867E-15
|
|
43 0.5688540760E-15
|
|
44 -0.2952363966E-01
|
|
45 -0.1241007158E-01
|
|
46 -0.1766581394E-15
|
|
47 0.1803635584E-14
|
|
48 -0.2497887165E-14
|
|
49 -0.2702324741E-15
|
|
50 -0.1893044363E-14
|
|
51 -0.6074252874E+00
|
|
52 0.6794645996E-15
|
|
53 0.1006523869E-14
|
|
54 0.1984559654E-01
|
|
55 0.3221193311E-16
|
|
56 -0.6566418218E-15
|
|
57 0.6244299001E-15
|
|
58 0.6492128333E-15
|
|
59 0.2952363966E-01
|
|
60 -0.1241007158E-01
|
|
61 -0.3926820771E-15
|
|
62 -0.9059054776E-15
|
|
63 -0.1780479007E-15
|
|
64 0.4202224069E-15
|
|
65 0.1284099622E-16
|
|
66 -0.6074252874E+00
|
|
67 0.1767073740E-14
|
|
68 -0.1274715264E-15
|
|
69 0.1984559654E-01
|
|
70 -0.6193095074E-15
|
|
71 0.6626142573E-15
|
|
72 -0.4330488736E-16
|
|
73 0.9041235790E-15
|
|
74 -0.2952363966E-01
|
|
75 0.1241007158E-01
|
|
76 0.2546397648E-14
|
|
77 0.4278901609E-17
|
|
78 -0.1139880971E-14
|
|
79 0.7836450159E-15
|
|
80 0.1523626087E-15
|
|
81 0.6074252874E+00
|
|
82 -0.1324143285E-15
|
|
83 -0.3781377076E-15
|
|
84 -0.1984559654E-01
|
|
85 0.1097495950E-14
|
|
86 -0.1281412640E-14
|
|
87 0.1839166785E-15
|
|
88 0.1022487169E-14
|
|
89 0.2952363966E-01
|
|
90 0.1241007158E-01
|
|
91 0.1152593783E-14
|
|
92 0.1234430781E-14
|
|
93 -0.1312245067E-15
|
|
94 -0.9787543999E-15
|
|
95 0.1288899576E-01
|
|
96 -0.2781993112E-14
|
|
97 0.2559435866E-14
|
|
98 -0.1941979738E-15
|
|
99 -0.2916346583E-15
|
|
100 -0.1288899576E-01
|
|
101 0.1929355846E-15
|
|
102 -0.1127573313E-14
|
|
103 -0.2144011001E-15
|
|
104 0.8942954749E-16
|
|
105 -0.1288899576E-01
|
|
106 0.4671722297E-15
|
|
107 -0.3315049720E-15
|
|
108 -0.9294021107E-15
|
|
109 0.4486132581E-15
|
|
110 0.1288899576E-01
|
|
Sym= 1
|
|
Ene= 0.326862327774362
|
|
Spin= Alpha
|
|
Occup= 3.385284171587500E-002
|
|
1 -0.6773563193E-16
|
|
2 0.6654706409E-15
|
|
3 0.5592393518E-15
|
|
4 -0.7573824340E-16
|
|
5 -0.1158602550E-14
|
|
6 0.6250892443E+00
|
|
7 -0.4776479553E-15
|
|
8 -0.2005876424E-14
|
|
9 -0.1253784178E+00
|
|
10 -0.6779903206E-15
|
|
11 0.1083631469E-14
|
|
12 -0.4056414261E-15
|
|
13 -0.1023830849E-14
|
|
14 -0.1949301983E-01
|
|
15 0.5286236287E-15
|
|
16 0.4529044287E-15
|
|
17 0.5966087303E-15
|
|
18 -0.1383097535E-14
|
|
19 0.6199085409E-15
|
|
20 0.1014461049E-15
|
|
21 -0.6250892443E+00
|
|
22 -0.9502779196E-15
|
|
23 0.2627972626E-14
|
|
24 0.1253784178E+00
|
|
25 0.9651151805E-15
|
|
26 -0.8398225667E-15
|
|
27 -0.1252928911E-15
|
|
28 0.1013406537E-15
|
|
29 -0.1949301983E-01
|
|
30 0.5717877632E-16
|
|
31 0.4956819639E-16
|
|
32 -0.8543972707E-15
|
|
33 0.7033851730E-14
|
|
34 -0.1569532352E-14
|
|
35 -0.1056478347E-14
|
|
36 -0.5570514062E+00
|
|
37 0.4823863263E-14
|
|
38 -0.4148082078E-14
|
|
39 0.3038981305E-01
|
|
40 -0.5188544290E-15
|
|
41 0.4072338233E-15
|
|
42 0.1116205189E-15
|
|
43 0.5754392458E-15
|
|
44 0.9197823783E-02
|
|
45 -0.1262091198E-01
|
|
46 -0.6039593349E-15
|
|
47 -0.2414066812E-14
|
|
48 -0.7234332312E-14
|
|
49 0.1505620207E-14
|
|
50 -0.1178370598E-16
|
|
51 -0.5570514062E+00
|
|
52 -0.8703350130E-15
|
|
53 -0.2135814524E-14
|
|
54 0.3038981305E-01
|
|
55 -0.8354891426E-15
|
|
56 -0.1419129587E-15
|
|
57 0.9774020143E-15
|
|
58 0.6629761773E-15
|
|
59 0.9197823783E-02
|
|
60 0.1262091198E-01
|
|
61 0.8575680605E-15
|
|
62 0.4990297786E-14
|
|
63 -0.1498621981E-13
|
|
64 -0.1376992665E-14
|
|
65 -0.1618166584E-14
|
|
66 0.5570514062E+00
|
|
67 0.3885145168E-14
|
|
68 0.5068611439E-14
|
|
69 -0.3038981305E-01
|
|
70 0.5811269817E-15
|
|
71 -0.1477669776E-14
|
|
72 0.8965428806E-15
|
|
73 -0.4378826611E-15
|
|
74 0.9197823783E-02
|
|
75 0.1262091198E-01
|
|
76 -0.2273312536E-15
|
|
77 -0.2539225067E-14
|
|
78 0.1075834979E-13
|
|
79 0.7333518584E-16
|
|
80 -0.1616687129E-14
|
|
81 0.5570514062E+00
|
|
82 -0.1266040284E-14
|
|
83 0.4979646896E-14
|
|
84 -0.3038981305E-01
|
|
85 0.1147041998E-14
|
|
86 0.3872583128E-15
|
|
87 -0.1534300224E-14
|
|
88 0.6629857893E-15
|
|
89 0.9197823783E-02
|
|
90 -0.1262091198E-01
|
|
91 0.1102381665E-14
|
|
92 0.1576221016E-14
|
|
93 -0.4141219841E-15
|
|
94 -0.7982462505E-16
|
|
95 -0.1680762284E-01
|
|
96 0.2907362881E-14
|
|
97 -0.3152973243E-15
|
|
98 0.1062874574E-15
|
|
99 0.1595981439E-14
|
|
100 -0.1680762284E-01
|
|
101 0.7982867907E-15
|
|
102 -0.2637562297E-15
|
|
103 -0.6895908318E-15
|
|
104 -0.8887006039E-15
|
|
105 0.1680762284E-01
|
|
106 -0.1829507429E-14
|
|
107 0.6314147960E-15
|
|
108 0.8311714592E-15
|
|
109 0.1943843145E-15
|
|
110 0.1680762284E-01
|
|
Sym= 1
|
|
Ene= 0.522501281257862
|
|
Spin= Alpha
|
|
Occup= 2.028582129768110E-002
|
|
1 0.5439694940E-12
|
|
2 0.2035287540E-11
|
|
3 -0.6217236077E-11
|
|
4 0.1449229275E-13
|
|
5 0.7908116252E+00
|
|
6 0.1141479371E-15
|
|
7 -0.1191125732E-11
|
|
8 -0.2076140209E+00
|
|
9 -0.6983912283E-15
|
|
10 0.3706699151E-13
|
|
11 -0.5242439475E-13
|
|
12 0.1535741510E-13
|
|
13 -0.5297424065E-01
|
|
14 -0.1614854755E-15
|
|
15 0.9461195391E-16
|
|
16 -0.5463921605E-12
|
|
17 -0.2047849692E-11
|
|
18 0.6307688857E-11
|
|
19 0.7658820216E-14
|
|
20 0.7908116252E+00
|
|
21 -0.7045827971E-15
|
|
22 -0.1179408490E-11
|
|
23 -0.2076140209E+00
|
|
24 0.1847138847E-14
|
|
25 -0.8562571212E-13
|
|
26 0.9219268736E-13
|
|
27 -0.6566963379E-14
|
|
28 0.5297424065E-01
|
|
29 -0.3759606486E-15
|
|
30 -0.3743509402E-15
|
|
31 -0.3134235354E-01
|
|
32 -0.2957335029E+00
|
|
33 0.6488189248E-02
|
|
34 0.2689321438E+00
|
|
35 0.4017365413E+00
|
|
36 -0.5167645469E-15
|
|
37 -0.9429529739E-01
|
|
38 -0.7664367689E-01
|
|
39 0.5252309721E-15
|
|
40 0.3139321287E-01
|
|
41 -0.8934294020E-02
|
|
42 -0.2245891885E-01
|
|
43 0.8063875575E-01
|
|
44 -0.9388296597E-16
|
|
45 -0.3996956192E-15
|
|
46 0.3134235354E-01
|
|
47 0.2957335029E+00
|
|
48 -0.6488189246E-02
|
|
49 -0.2689321438E+00
|
|
50 0.4017365413E+00
|
|
51 0.2943258804E-15
|
|
52 0.9429529739E-01
|
|
53 -0.7664367688E-01
|
|
54 0.4621055323E-15
|
|
55 -0.3139321287E-01
|
|
56 0.8934294019E-02
|
|
57 0.2245891885E-01
|
|
58 0.8063875575E-01
|
|
59 0.2308047166E-15
|
|
60 -0.1554693682E-16
|
|
61 -0.3134235354E-01
|
|
62 -0.2957335029E+00
|
|
63 0.6488189246E-02
|
|
64 -0.2689321438E+00
|
|
65 0.4017365413E+00
|
|
66 0.3983056758E-15
|
|
67 0.9429529739E-01
|
|
68 -0.7664367688E-01
|
|
69 -0.1105458961E-14
|
|
70 0.3139321287E-01
|
|
71 -0.8934294019E-02
|
|
72 -0.2245891885E-01
|
|
73 -0.8063875575E-01
|
|
74 -0.2370734665E-15
|
|
75 0.6683335605E-15
|
|
76 0.3134235354E-01
|
|
77 0.2957335029E+00
|
|
78 -0.6488189248E-02
|
|
79 0.2689321438E+00
|
|
80 0.4017365413E+00
|
|
81 0.1303985609E-14
|
|
82 -0.9429529739E-01
|
|
83 -0.7664367689E-01
|
|
84 -0.1494750696E-14
|
|
85 -0.3139321287E-01
|
|
86 0.8934294020E-02
|
|
87 0.2245891885E-01
|
|
88 -0.8063875575E-01
|
|
89 0.1759034127E-17
|
|
90 -0.9460038899E-15
|
|
91 -0.1405895509E+00
|
|
92 0.6315856093E-01
|
|
93 0.1368595396E-01
|
|
94 0.1148774502E-01
|
|
95 -0.2742064526E-15
|
|
96 0.1405895509E+00
|
|
97 -0.6315856092E-01
|
|
98 -0.1368595396E-01
|
|
99 0.1148774502E-01
|
|
100 -0.3793492344E-15
|
|
101 -0.1405895509E+00
|
|
102 0.6315856092E-01
|
|
103 -0.1368595396E-01
|
|
104 0.1148774502E-01
|
|
105 -0.1706204413E-15
|
|
106 0.1405895509E+00
|
|
107 -0.6315856093E-01
|
|
108 0.1368595396E-01
|
|
109 0.1148774502E-01
|
|
110 -0.1250419971E-15
|
|
Sym= 1
|
|
Ene= 0.513450722674903
|
|
Spin= Alpha
|
|
Occup= 1.993101057262310E-002
|
|
1 0.6125631524E-01
|
|
2 0.5924289091E+00
|
|
3 -0.1546339970E+00
|
|
4 0.7228000467E+00
|
|
5 0.1359386946E-13
|
|
6 0.3796406327E-15
|
|
7 -0.3867882339E+00
|
|
8 -0.3703403474E-11
|
|
9 -0.6216429632E-15
|
|
10 0.9317995947E-02
|
|
11 -0.3681532500E-01
|
|
12 0.2749733066E-01
|
|
13 -0.6701534190E-12
|
|
14 0.1519822420E-15
|
|
15 -0.2179438078E-15
|
|
16 0.6125631524E-01
|
|
17 0.5924289091E+00
|
|
18 -0.1546339970E+00
|
|
19 -0.7228000467E+00
|
|
20 -0.1926267513E-13
|
|
21 -0.3578133933E-15
|
|
22 0.3867882339E+00
|
|
23 0.3639737435E-11
|
|
24 0.1033833548E-14
|
|
25 0.9317995947E-02
|
|
26 -0.3681532500E-01
|
|
27 0.2749733066E-01
|
|
28 -0.6501321618E-12
|
|
29 0.2941385751E-15
|
|
30 0.5057037299E-15
|
|
31 -0.3337170218E-01
|
|
32 -0.3070859168E+00
|
|
33 0.1278214351E+00
|
|
34 0.2376160126E+00
|
|
35 0.4260902942E+00
|
|
36 -0.9472203857E-15
|
|
37 -0.9424786514E-01
|
|
38 -0.1545421375E+00
|
|
39 -0.4377387261E-15
|
|
40 -0.7858554843E-02
|
|
41 0.2226432577E-01
|
|
42 -0.1440577093E-01
|
|
43 0.8391570784E-01
|
|
44 0.7660837528E-16
|
|
45 0.6400894680E-16
|
|
46 -0.3337170219E-01
|
|
47 -0.3070859168E+00
|
|
48 0.1278214351E+00
|
|
49 0.2376160126E+00
|
|
50 -0.4260902942E+00
|
|
51 -0.8670021264E-15
|
|
52 -0.9424786512E-01
|
|
53 0.1545421375E+00
|
|
54 0.7697321571E-15
|
|
55 -0.7858554841E-02
|
|
56 0.2226432577E-01
|
|
57 -0.1440577093E-01
|
|
58 -0.8391570784E-01
|
|
59 -0.2792856761E-15
|
|
60 0.1425973680E-16
|
|
61 -0.3337170219E-01
|
|
62 -0.3070859168E+00
|
|
63 0.1278214351E+00
|
|
64 -0.2376160126E+00
|
|
65 0.4260902942E+00
|
|
66 -0.2068194113E-14
|
|
67 0.9424786512E-01
|
|
68 -0.1545421375E+00
|
|
69 0.2386871083E-14
|
|
70 -0.7858554841E-02
|
|
71 0.2226432577E-01
|
|
72 -0.1440577093E-01
|
|
73 -0.8391570784E-01
|
|
74 -0.1546232280E-15
|
|
75 -0.1417454461E-15
|
|
76 -0.3337170218E-01
|
|
77 -0.3070859168E+00
|
|
78 0.1278214351E+00
|
|
79 -0.2376160126E+00
|
|
80 -0.4260902942E+00
|
|
81 -0.5778384836E-15
|
|
82 0.9424786514E-01
|
|
83 0.1545421375E+00
|
|
84 0.5687086658E-15
|
|
85 -0.7858554843E-02
|
|
86 0.2226432577E-01
|
|
87 -0.1440577093E-01
|
|
88 0.8391570784E-01
|
|
89 -0.1371960519E-16
|
|
90 0.1047154266E-15
|
|
91 -0.7942629339E-01
|
|
92 0.2533301363E-01
|
|
93 0.1677390118E-01
|
|
94 0.7644356017E-03
|
|
95 0.4445278350E-15
|
|
96 -0.7942629339E-01
|
|
97 0.2533301364E-01
|
|
98 0.1677390118E-01
|
|
99 -0.7644356030E-03
|
|
100 -0.3468266739E-15
|
|
101 -0.7942629339E-01
|
|
102 0.2533301364E-01
|
|
103 -0.1677390118E-01
|
|
104 0.7644356030E-03
|
|
105 0.2603705694E-15
|
|
106 -0.7942629339E-01
|
|
107 0.2533301363E-01
|
|
108 -0.1677390118E-01
|
|
109 -0.7644356016E-03
|
|
110 -0.1866713207E-15
|
|
Sym= 1
|
|
Ene= 0.558959571084579
|
|
Spin= Alpha
|
|
Occup= 1.832537645490940E-002
|
|
1 0.5349730002E-11
|
|
2 0.2126954420E-10
|
|
3 -0.3108125539E-10
|
|
4 0.5872785119E-11
|
|
5 -0.6637639206E+00
|
|
6 0.2496246132E-15
|
|
7 -0.1737825003E-10
|
|
8 0.1304899874E+00
|
|
9 0.8093379127E-15
|
|
10 0.3454087548E-13
|
|
11 -0.5206760028E-11
|
|
12 0.5172219208E-11
|
|
13 0.6916674013E-01
|
|
14 0.1705796361E-15
|
|
15 0.3652176186E-15
|
|
16 -0.4530299671E-11
|
|
17 -0.1820863235E-10
|
|
18 0.2296411572E-10
|
|
19 0.5917847966E-11
|
|
20 0.6637639206E+00
|
|
21 -0.1150674005E-15
|
|
22 -0.1590850616E-10
|
|
23 -0.1304899874E+00
|
|
24 -0.3418427634E-15
|
|
25 0.4475270911E-13
|
|
26 0.4819965066E-11
|
|
27 -0.4864717720E-11
|
|
28 0.6916674013E-01
|
|
29 -0.3606645977E-15
|
|
30 0.7588638011E-16
|
|
31 0.9022559669E-01
|
|
32 0.8038492793E+00
|
|
33 -0.3362125041E-01
|
|
34 0.2058840068E+00
|
|
35 -0.3184740386E+00
|
|
36 -0.2317386089E-15
|
|
37 -0.6051055849E-02
|
|
38 -0.1091527984E-01
|
|
39 -0.1233437748E-15
|
|
40 -0.4375990659E-01
|
|
41 0.1969851577E-01
|
|
42 0.2406126720E-01
|
|
43 -0.1190560673E-01
|
|
44 0.4620718614E-15
|
|
45 -0.1368208608E-15
|
|
46 -0.9022559669E-01
|
|
47 -0.8038492793E+00
|
|
48 0.3362125042E-01
|
|
49 -0.2058840068E+00
|
|
50 -0.3184740385E+00
|
|
51 0.7339572527E-17
|
|
52 0.6051055870E-02
|
|
53 -0.1091527984E-01
|
|
54 -0.2395042041E-15
|
|
55 0.4375990658E-01
|
|
56 -0.1969851577E-01
|
|
57 -0.2406126719E-01
|
|
58 -0.1190560673E-01
|
|
59 0.5118925062E-15
|
|
60 -0.4813311118E-15
|
|
61 -0.9022559669E-01
|
|
62 -0.8038492793E+00
|
|
63 0.3362125042E-01
|
|
64 0.2058840068E+00
|
|
65 0.3184740386E+00
|
|
66 -0.7905385406E-15
|
|
67 -0.6051055848E-02
|
|
68 0.1091527983E-01
|
|
69 0.5419066862E-15
|
|
70 0.4375990659E-01
|
|
71 -0.1969851577E-01
|
|
72 -0.2406126720E-01
|
|
73 -0.1190560673E-01
|
|
74 0.3000619870E-16
|
|
75 0.1255183970E-15
|
|
76 0.9022559669E-01
|
|
77 0.8038492793E+00
|
|
78 -0.3362125042E-01
|
|
79 -0.2058840068E+00
|
|
80 0.3184740385E+00
|
|
81 -0.3401120031E-15
|
|
82 0.6051055870E-02
|
|
83 0.1091527984E-01
|
|
84 0.5264063082E-15
|
|
85 -0.4375990658E-01
|
|
86 0.1969851577E-01
|
|
87 0.2406126719E-01
|
|
88 -0.1190560673E-01
|
|
89 0.1545085041E-15
|
|
90 0.4288862374E-15
|
|
91 -0.1549260216E+00
|
|
92 0.1001068189E+00
|
|
93 -0.7341746285E-02
|
|
94 0.6995570095E-02
|
|
95 0.4023090199E-15
|
|
96 0.1549260216E+00
|
|
97 -0.1001068189E+00
|
|
98 0.7341746285E-02
|
|
99 0.6995570096E-02
|
|
100 0.9755962489E-16
|
|
101 0.1549260216E+00
|
|
102 -0.1001068189E+00
|
|
103 -0.7341746285E-02
|
|
104 -0.6995570095E-02
|
|
105 -0.3422862853E-15
|
|
106 -0.1549260216E+00
|
|
107 0.1001068189E+00
|
|
108 0.7341746285E-02
|
|
109 -0.6995570096E-02
|
|
110 -0.1973112329E-16
|
|
Sym= 1
|
|
Ene= 0.657085032120185
|
|
Spin= Alpha
|
|
Occup= 1.672408174197130E-002
|
|
1 -0.3448759233E-01
|
|
2 -0.1849123298E+00
|
|
3 0.1563075575E+00
|
|
4 0.4438855641E+00
|
|
5 0.2381866748E-11
|
|
6 -0.1442680123E-14
|
|
7 -0.2659989937E+00
|
|
8 -0.3975809817E-11
|
|
9 0.6692840118E-15
|
|
10 -0.5525727105E-01
|
|
11 0.7716189452E-01
|
|
12 -0.2190462346E-01
|
|
13 -0.2357414894E-11
|
|
14 -0.1407905964E-15
|
|
15 -0.2488442522E-16
|
|
16 0.3448759233E-01
|
|
17 0.1849123298E+00
|
|
18 -0.1563075575E+00
|
|
19 0.4438855641E+00
|
|
20 -0.3025351370E-11
|
|
21 0.3309051575E-15
|
|
22 -0.2659989937E+00
|
|
23 0.1061261743E-10
|
|
24 0.3877815158E-15
|
|
25 0.5525727105E-01
|
|
26 -0.7716189452E-01
|
|
27 0.2190462346E-01
|
|
28 -0.2859074578E-11
|
|
29 -0.3937705208E-15
|
|
30 -0.1937676149E-15
|
|
31 -0.5850900987E-01
|
|
32 -0.5482868971E+00
|
|
33 -0.1637670823E+00
|
|
34 -0.6665071192E+00
|
|
35 -0.3590480998E-01
|
|
36 0.2891219253E-15
|
|
37 0.1972133470E-01
|
|
38 0.4643128515E-01
|
|
39 -0.1242491574E-14
|
|
40 0.6078480453E-01
|
|
41 -0.4043663589E-01
|
|
42 -0.2034816841E-01
|
|
43 0.2517262310E-01
|
|
44 0.9201463196E-16
|
|
45 -0.1757434348E-15
|
|
46 -0.5850900988E-01
|
|
47 -0.5482868971E+00
|
|
48 -0.1637670823E+00
|
|
49 -0.6665071192E+00
|
|
50 0.3590480997E-01
|
|
51 -0.1162324189E-15
|
|
52 0.1972133470E-01
|
|
53 -0.4643128515E-01
|
|
54 0.2314347471E-15
|
|
55 0.6078480453E-01
|
|
56 -0.4043663589E-01
|
|
57 -0.2034816841E-01
|
|
58 -0.2517262310E-01
|
|
59 0.7822058463E-15
|
|
60 -0.7952237702E-17
|
|
61 0.5850900987E-01
|
|
62 0.5482868971E+00
|
|
63 0.1637670823E+00
|
|
64 -0.6665071192E+00
|
|
65 0.3590480998E-01
|
|
66 -0.4061150901E-15
|
|
67 0.1972133470E-01
|
|
68 -0.4643128515E-01
|
|
69 0.1337001505E-14
|
|
70 -0.6078480453E-01
|
|
71 0.4043663589E-01
|
|
72 0.2034816841E-01
|
|
73 0.2517262310E-01
|
|
74 -0.3519263702E-15
|
|
75 0.1648267700E-15
|
|
76 0.5850900988E-01
|
|
77 0.5482868971E+00
|
|
78 0.1637670823E+00
|
|
79 -0.6665071192E+00
|
|
80 -0.3590480997E-01
|
|
81 -0.2682276714E-15
|
|
82 0.1972133470E-01
|
|
83 0.4643128515E-01
|
|
84 -0.6987037145E-15
|
|
85 -0.6078480453E-01
|
|
86 0.4043663589E-01
|
|
87 0.2034816841E-01
|
|
88 -0.2517262310E-01
|
|
89 0.2688956839E-15
|
|
90 0.4231003436E-15
|
|
91 0.6744179873E-01
|
|
92 -0.6010251009E-01
|
|
93 -0.1220719090E-01
|
|
94 -0.2056907855E-01
|
|
95 0.6983509453E-15
|
|
96 0.6744179873E-01
|
|
97 -0.6010251009E-01
|
|
98 -0.1220719090E-01
|
|
99 0.2056907855E-01
|
|
100 -0.2711294146E-15
|
|
101 -0.6744179873E-01
|
|
102 0.6010251009E-01
|
|
103 -0.1220719090E-01
|
|
104 0.2056907855E-01
|
|
105 -0.9433810089E-15
|
|
106 -0.6744179873E-01
|
|
107 0.6010251009E-01
|
|
108 -0.1220719090E-01
|
|
109 -0.2056907855E-01
|
|
110 0.4402510163E-15
|
|
Sym= 1
|
|
Ene= 0.657181118325305
|
|
Spin= Alpha
|
|
Occup= 1.550104340737600E-002
|
|
1 -0.1088851938E+00
|
|
2 -0.8447205994E+00
|
|
3 0.2729885725E+00
|
|
4 -0.5156898408E+00
|
|
5 -0.8372538625E-11
|
|
6 0.2405990314E-15
|
|
7 0.1974656739E+00
|
|
8 0.1990401365E-10
|
|
9 0.4905818738E-15
|
|
10 -0.3795853468E-01
|
|
11 0.6457665872E-01
|
|
12 -0.2661812404E-01
|
|
13 0.8117003165E-11
|
|
14 -0.3109928290E-16
|
|
15 0.2918082857E-15
|
|
16 0.1088851938E+00
|
|
17 0.8447205994E+00
|
|
18 -0.2729885725E+00
|
|
19 -0.5156898408E+00
|
|
20 0.9037151044E-11
|
|
21 -0.1645207049E-15
|
|
22 0.1974656739E+00
|
|
23 -0.2835780961E-10
|
|
24 0.1110840718E-15
|
|
25 0.3795853468E-01
|
|
26 -0.6457665872E-01
|
|
27 0.2661812404E-01
|
|
28 0.8862610869E-11
|
|
29 0.4053917577E-15
|
|
30 -0.3005657195E-15
|
|
31 0.8751738199E-01
|
|
32 0.6954311802E+00
|
|
33 -0.2394634900E+00
|
|
34 -0.2592183162E+00
|
|
35 -0.3840210502E+00
|
|
36 -0.5978268978E-15
|
|
37 0.9232582509E-01
|
|
38 0.1624060303E+00
|
|
39 0.2057927152E-15
|
|
40 0.3046260689E-01
|
|
41 -0.4200166543E-01
|
|
42 0.1153906336E-01
|
|
43 0.2480856694E-01
|
|
44 0.2939965901E-16
|
|
45 0.6235305938E-16
|
|
46 0.8751738200E-01
|
|
47 0.6954311802E+00
|
|
48 -0.2394634900E+00
|
|
49 -0.2592183163E+00
|
|
50 0.3840210502E+00
|
|
51 0.1816256459E-15
|
|
52 0.9232582510E-01
|
|
53 -0.1624060303E+00
|
|
54 -0.9325040797E-15
|
|
55 0.3046260689E-01
|
|
56 -0.4200166544E-01
|
|
57 0.1153906337E-01
|
|
58 -0.2480856694E-01
|
|
59 0.4619229883E-15
|
|
60 0.9118448055E-16
|
|
61 -0.8751738199E-01
|
|
62 -0.6954311802E+00
|
|
63 0.2394634900E+00
|
|
64 -0.2592183162E+00
|
|
65 0.3840210502E+00
|
|
66 0.6930844901E-15
|
|
67 0.9232582510E-01
|
|
68 -0.1624060303E+00
|
|
69 -0.4803458795E-15
|
|
70 -0.3046260689E-01
|
|
71 0.4200166543E-01
|
|
72 -0.1153906336E-01
|
|
73 0.2480856694E-01
|
|
74 -0.3733921357E-15
|
|
75 0.6724854015E-16
|
|
76 -0.8751738200E-01
|
|
77 -0.6954311802E+00
|
|
78 0.2394634900E+00
|
|
79 -0.2592183163E+00
|
|
80 -0.3840210502E+00
|
|
81 -0.1257142537E-14
|
|
82 0.9232582509E-01
|
|
83 0.1624060303E+00
|
|
84 0.1032863671E-14
|
|
85 -0.3046260689E-01
|
|
86 0.4200166544E-01
|
|
87 -0.1153906337E-01
|
|
88 -0.2480856694E-01
|
|
89 -0.5758695903E-16
|
|
90 -0.3818145352E-15
|
|
91 -0.3171363886E+00
|
|
92 0.1245502065E+00
|
|
93 -0.2057627890E-01
|
|
94 -0.1982431650E-02
|
|
95 -0.1999008779E-15
|
|
96 -0.3171363886E+00
|
|
97 0.1245502065E+00
|
|
98 -0.2057627890E-01
|
|
99 0.1982431649E-02
|
|
100 0.7422419803E-16
|
|
101 0.3171363886E+00
|
|
102 -0.1245502065E+00
|
|
103 -0.2057627890E-01
|
|
104 0.1982431651E-02
|
|
105 -0.2784566742E-15
|
|
106 0.3171363886E+00
|
|
107 -0.1245502065E+00
|
|
108 -0.2057627890E-01
|
|
109 -0.1982431648E-02
|
|
110 -0.1445370510E-16
|
|
Sym= 1
|
|
Ene= 0.500311432653383
|
|
Spin= Alpha
|
|
Occup= 1.411599547016450E-002
|
|
1 0.8865420129E-01
|
|
2 0.5868965714E+00
|
|
3 -0.2487770370E+00
|
|
4 -0.2542100622E+00
|
|
5 0.1196811109E-12
|
|
6 -0.1134295339E-14
|
|
7 0.3362865773E+00
|
|
8 -0.1736588770E-11
|
|
9 0.3270854140E-15
|
|
10 0.7831640450E-01
|
|
11 -0.7271401649E-01
|
|
12 -0.5602413806E-02
|
|
13 -0.2109700764E-12
|
|
14 -0.6457737200E-15
|
|
15 -0.7030718003E-15
|
|
16 0.8865420129E-01
|
|
17 0.5868965714E+00
|
|
18 -0.2487770370E+00
|
|
19 0.2542100622E+00
|
|
20 -0.9842584254E-13
|
|
21 0.8003878236E-15
|
|
22 -0.3362865773E+00
|
|
23 0.1530479082E-11
|
|
24 -0.1939600626E-14
|
|
25 0.7831640450E-01
|
|
26 -0.7271401649E-01
|
|
27 -0.5602413806E-02
|
|
28 -0.1875016574E-12
|
|
29 -0.5930390328E-15
|
|
30 0.4013875199E-15
|
|
31 -0.7545742441E-01
|
|
32 -0.5603711356E+00
|
|
33 0.1537887530E+00
|
|
34 0.3043141661E+00
|
|
35 -0.1522853643E+00
|
|
36 0.6951231119E-15
|
|
37 -0.8831826030E-01
|
|
38 0.9338472961E-01
|
|
39 0.1754785827E-15
|
|
40 -0.2766098486E-01
|
|
41 0.6628450269E-01
|
|
42 -0.3862351784E-01
|
|
43 -0.8100159339E-01
|
|
44 0.2340355613E-15
|
|
45 -0.2134175007E-16
|
|
46 -0.7545742441E-01
|
|
47 -0.5603711356E+00
|
|
48 0.1537887530E+00
|
|
49 0.3043141661E+00
|
|
50 0.1522853643E+00
|
|
51 0.6218089256E-15
|
|
52 -0.8831826030E-01
|
|
53 -0.9338472960E-01
|
|
54 -0.5356662634E-15
|
|
55 -0.2766098486E-01
|
|
56 0.6628450269E-01
|
|
57 -0.3862351784E-01
|
|
58 0.8100159339E-01
|
|
59 0.9401081383E-15
|
|
60 -0.1511690254E-15
|
|
61 -0.7545742441E-01
|
|
62 -0.5603711356E+00
|
|
63 0.1537887530E+00
|
|
64 -0.3043141661E+00
|
|
65 -0.1522853643E+00
|
|
66 0.7895083205E-15
|
|
67 0.8831826030E-01
|
|
68 0.9338472960E-01
|
|
69 -0.5911232896E-15
|
|
70 -0.2766098486E-01
|
|
71 0.6628450269E-01
|
|
72 -0.3862351784E-01
|
|
73 0.8100159339E-01
|
|
74 0.4743957815E-15
|
|
75 -0.1922446001E-15
|
|
76 -0.7545742441E-01
|
|
77 -0.5603711356E+00
|
|
78 0.1537887530E+00
|
|
79 -0.3043141661E+00
|
|
80 0.1522853643E+00
|
|
81 0.8184628117E-15
|
|
82 0.8831826030E-01
|
|
83 -0.9338472961E-01
|
|
84 -0.7091723457E-15
|
|
85 -0.2766098486E-01
|
|
86 0.6628450269E-01
|
|
87 -0.3862351784E-01
|
|
88 -0.8100159339E-01
|
|
89 0.8497660935E-15
|
|
90 0.6718128298E-15
|
|
91 0.6017829362E+00
|
|
92 -0.2167947268E+00
|
|
93 0.4848798638E-02
|
|
94 0.8759713581E-02
|
|
95 0.2221866003E-15
|
|
96 0.6017829362E+00
|
|
97 -0.2167947268E+00
|
|
98 0.4848798638E-02
|
|
99 -0.8759713582E-02
|
|
100 -0.1925060554E-15
|
|
101 0.6017829362E+00
|
|
102 -0.2167947268E+00
|
|
103 -0.4848798638E-02
|
|
104 0.8759713582E-02
|
|
105 -0.5339770253E-15
|
|
106 0.6017829362E+00
|
|
107 -0.2167947268E+00
|
|
108 -0.4848798637E-02
|
|
109 -0.8759713581E-02
|
|
110 0.7099656377E-16
|
|
Sym= 1
|
|
Ene= 0.852808526119419
|
|
Spin= Alpha
|
|
Occup= 1.225484913622290E-002
|
|
1 -0.3214018886E-11
|
|
2 -0.1275065498E-10
|
|
3 0.1897303201E-10
|
|
4 -0.3421421775E-11
|
|
5 0.6146830246E+00
|
|
6 0.3014763847E-15
|
|
7 0.1029439696E-10
|
|
8 -0.1935179878E+00
|
|
9 0.8981771969E-15
|
|
10 -0.5503704411E-13
|
|
11 0.3157367927E-11
|
|
12 -0.3102330914E-11
|
|
13 -0.1834545576E-01
|
|
14 0.1977197346E-15
|
|
15 -0.1678452310E-15
|
|
16 0.2614979109E-11
|
|
17 0.1052961620E-10
|
|
18 -0.1298865805E-10
|
|
19 -0.3486280094E-11
|
|
20 -0.6146830246E+00
|
|
21 -0.3949404523E-15
|
|
22 0.9236490826E-11
|
|
23 0.1935179878E+00
|
|
24 0.1092665428E-15
|
|
25 -0.5042311634E-13
|
|
26 -0.2750597869E-11
|
|
27 0.2801020955E-11
|
|
28 -0.1834545576E-01
|
|
29 -0.1809227355E-15
|
|
30 0.4191942984E-15
|
|
31 0.3277654884E-01
|
|
32 0.2418836119E+00
|
|
33 -0.4718191980E-01
|
|
34 0.8149865670E+00
|
|
35 0.2546851109E+00
|
|
36 0.3245086165E-15
|
|
37 -0.2454683243E+00
|
|
38 0.9758413718E-02
|
|
39 -0.1000451841E-14
|
|
40 -0.4352243697E-01
|
|
41 0.3332129826E-01
|
|
42 0.1020114927E-01
|
|
43 0.1853169536E-01
|
|
44 0.5451722595E-15
|
|
45 0.1352794223E-15
|
|
46 -0.3277654884E-01
|
|
47 -0.2418836119E+00
|
|
48 0.4718191980E-01
|
|
49 -0.8149865669E+00
|
|
50 0.2546851109E+00
|
|
51 -0.9431142618E-15
|
|
52 0.2454683243E+00
|
|
53 0.9758413717E-02
|
|
54 0.1023182878E-14
|
|
55 0.4352243697E-01
|
|
56 -0.3332129826E-01
|
|
57 -0.1020114927E-01
|
|
58 0.1853169536E-01
|
|
59 0.6816229533E-15
|
|
60 -0.7357790622E-15
|
|
61 -0.3277654884E-01
|
|
62 -0.2418836119E+00
|
|
63 0.4718191980E-01
|
|
64 0.8149865670E+00
|
|
65 -0.2546851109E+00
|
|
66 -0.1602902231E-14
|
|
67 -0.2454683243E+00
|
|
68 -0.9758413717E-02
|
|
69 0.2385781536E-14
|
|
70 0.4352243697E-01
|
|
71 -0.3332129826E-01
|
|
72 -0.1020114926E-01
|
|
73 0.1853169536E-01
|
|
74 0.1555198799E-15
|
|
75 0.1301077391E-15
|
|
76 0.3277654884E-01
|
|
77 0.2418836119E+00
|
|
78 -0.4718191980E-01
|
|
79 -0.8149865669E+00
|
|
80 -0.2546851109E+00
|
|
81 -0.2593465820E-15
|
|
82 0.2454683243E+00
|
|
83 -0.9758413718E-02
|
|
84 -0.1460741945E-15
|
|
85 -0.4352243697E-01
|
|
86 0.3332129826E-01
|
|
87 0.1020114927E-01
|
|
88 0.1853169536E-01
|
|
89 0.3969814249E-15
|
|
90 0.9430118606E-15
|
|
91 -0.1756231034E-02
|
|
92 -0.7007268026E-02
|
|
93 0.2972866091E-01
|
|
94 0.2680429132E-01
|
|
95 0.2157427008E-15
|
|
96 0.1756231028E-02
|
|
97 0.7007268026E-02
|
|
98 -0.2972866091E-01
|
|
99 0.2680429132E-01
|
|
100 -0.2472216042E-15
|
|
101 0.1756231034E-02
|
|
102 0.7007268026E-02
|
|
103 0.2972866091E-01
|
|
104 -0.2680429132E-01
|
|
105 -0.7076004131E-15
|
|
106 -0.1756231028E-02
|
|
107 -0.7007268027E-02
|
|
108 -0.2972866091E-01
|
|
109 -0.2680429132E-01
|
|
110 0.4282281413E-15
|
|
Sym= 1
|
|
Ene= 0.565847186811768
|
|
Spin= Alpha
|
|
Occup= 1.202832445007760E-002
|
|
1 0.6618662699E-12
|
|
2 0.2479928824E-11
|
|
3 -0.7672373865E-11
|
|
4 -0.1231023596E-13
|
|
5 0.2790559674E+00
|
|
6 -0.4039470334E-15
|
|
7 -0.1443564596E-11
|
|
8 -0.8744881184E-01
|
|
9 -0.4831394987E-15
|
|
10 0.6563449735E-13
|
|
11 -0.8102472879E-13
|
|
12 0.1539024270E-13
|
|
13 0.3384935195E-01
|
|
14 0.2137669420E-15
|
|
15 0.1610832983E-16
|
|
16 -0.6679939625E-12
|
|
17 -0.2496954154E-11
|
|
18 0.7740930049E-11
|
|
19 -0.1030756833E-13
|
|
20 0.2790559674E+00
|
|
21 0.4456630452E-15
|
|
22 -0.1413499420E-11
|
|
23 -0.8744881184E-01
|
|
24 -0.1454088791E-15
|
|
25 -0.1045840435E-12
|
|
26 0.1153250524E-12
|
|
27 -0.1074099760E-13
|
|
28 -0.3384935195E-01
|
|
29 -0.3015275581E-15
|
|
30 0.1848506409E-15
|
|
31 -0.5363406456E-01
|
|
32 -0.4404375567E+00
|
|
33 0.4254588377E-01
|
|
34 0.3828554446E+00
|
|
35 -0.4296544205E+00
|
|
36 -0.7408768494E-15
|
|
37 -0.1667250660E+00
|
|
38 0.2942068287E+00
|
|
39 0.1643753919E-14
|
|
40 0.1731916202E-01
|
|
41 0.2877242088E-01
|
|
42 -0.4609158290E-01
|
|
43 -0.3388295366E-01
|
|
44 -0.7082322577E-16
|
|
45 0.2997299677E-15
|
|
46 0.5363406457E-01
|
|
47 0.4404375567E+00
|
|
48 -0.4254588377E-01
|
|
49 -0.3828554446E+00
|
|
50 -0.4296544205E+00
|
|
51 0.1218823119E-14
|
|
52 0.1667250660E+00
|
|
53 0.2942068287E+00
|
|
54 -0.1964920796E-14
|
|
55 -0.1731916202E-01
|
|
56 -0.2877242088E-01
|
|
57 0.4609158290E-01
|
|
58 -0.3388295366E-01
|
|
59 -0.1057642397E-15
|
|
60 0.1041379438E-14
|
|
61 -0.5363406457E-01
|
|
62 -0.4404375567E+00
|
|
63 0.4254588377E-01
|
|
64 -0.3828554446E+00
|
|
65 -0.4296544205E+00
|
|
66 0.6598060922E-15
|
|
67 0.1667250660E+00
|
|
68 0.2942068287E+00
|
|
69 -0.2162426281E-14
|
|
70 0.1731916202E-01
|
|
71 0.2877242088E-01
|
|
72 -0.4609158290E-01
|
|
73 0.3388295366E-01
|
|
74 -0.1543164965E-15
|
|
75 0.3099987391E-15
|
|
76 0.5363406456E-01
|
|
77 0.4404375567E+00
|
|
78 -0.4254588377E-01
|
|
79 0.3828554446E+00
|
|
80 -0.4296544205E+00
|
|
81 0.7704351411E-15
|
|
82 -0.1667250660E+00
|
|
83 0.2942068287E+00
|
|
84 -0.3155482694E-15
|
|
85 -0.1731916202E-01
|
|
86 -0.2877242088E-01
|
|
87 0.4609158290E-01
|
|
88 0.3388295366E-01
|
|
89 -0.9639324978E-15
|
|
90 -0.1953834036E-15
|
|
91 0.6907901718E+00
|
|
92 -0.2672969494E+00
|
|
93 0.6864837216E-02
|
|
94 0.9720492477E-02
|
|
95 -0.6586455347E-15
|
|
96 -0.6907901718E+00
|
|
97 0.2672969494E+00
|
|
98 -0.6864837215E-02
|
|
99 0.9720492477E-02
|
|
100 0.1098976311E-14
|
|
101 0.6907901718E+00
|
|
102 -0.2672969494E+00
|
|
103 -0.6864837215E-02
|
|
104 0.9720492477E-02
|
|
105 0.1098625945E-14
|
|
106 -0.6907901718E+00
|
|
107 0.2672969494E+00
|
|
108 0.6864837216E-02
|
|
109 0.9720492477E-02
|
|
110 -0.7562879775E-15
|
|
Sym= 1
|
|
Ene= 0.644787165377744
|
|
Spin= Alpha
|
|
Occup= 1.128148871555380E-002
|
|
1 0.3415478608E-12
|
|
2 0.1292689723E-11
|
|
3 -0.3023960331E-11
|
|
4 0.7036431398E-13
|
|
5 -0.4401862051E-01
|
|
6 -0.6102884987E-15
|
|
7 -0.6891354413E-12
|
|
8 0.9753465860E-01
|
|
9 0.5855817252E-15
|
|
10 0.6808278705E-13
|
|
11 -0.3070030328E-12
|
|
12 0.2389202556E-12
|
|
13 -0.7942948440E-01
|
|
14 -0.4317779890E-15
|
|
15 0.8704125602E-16
|
|
16 0.8306287192E-13
|
|
17 0.2587731089E-12
|
|
18 -0.1329067080E-11
|
|
19 0.1571114082E-12
|
|
20 0.4401862051E-01
|
|
21 0.6236118902E-15
|
|
22 0.8297658049E-13
|
|
23 -0.9753465860E-01
|
|
24 -0.7265783999E-15
|
|
25 0.4726571245E-13
|
|
26 -0.9508295621E-13
|
|
27 0.4781725354E-13
|
|
28 -0.7942948440E-01
|
|
29 -0.1143637356E-16
|
|
30 -0.6969667764E-15
|
|
31 0.6988503829E-01
|
|
32 0.4911615236E+00
|
|
33 -0.1650913171E+00
|
|
34 -0.2048439289E+00
|
|
35 0.6430563509E+00
|
|
36 -0.3233181644E-15
|
|
37 0.1327976471E+00
|
|
38 -0.4485343322E+00
|
|
39 0.1544785379E-16
|
|
40 0.2155217641E-01
|
|
41 -0.2741115692E-01
|
|
42 0.5858932504E-02
|
|
43 -0.1595655755E-01
|
|
44 0.6737368890E-15
|
|
45 -0.3199449982E-15
|
|
46 -0.6988503829E-01
|
|
47 -0.4911615236E+00
|
|
48 0.1650913171E+00
|
|
49 0.2048439289E+00
|
|
50 0.6430563509E+00
|
|
51 0.7561378525E-15
|
|
52 -0.1327976471E+00
|
|
53 -0.4485343322E+00
|
|
54 -0.2898331346E-15
|
|
55 -0.2155217640E-01
|
|
56 0.2741115692E-01
|
|
57 -0.5858932504E-02
|
|
58 -0.1595655755E-01
|
|
59 0.9140289226E-15
|
|
60 -0.4849433907E-15
|
|
61 -0.6988503829E-01
|
|
62 -0.4911615236E+00
|
|
63 0.1650913171E+00
|
|
64 -0.2048439289E+00
|
|
65 -0.6430563509E+00
|
|
66 0.2209475603E-15
|
|
67 0.1327976471E+00
|
|
68 0.4485343322E+00
|
|
69 -0.5295055907E-15
|
|
70 -0.2155217640E-01
|
|
71 0.2741115692E-01
|
|
72 -0.5858932504E-02
|
|
73 -0.1595655755E-01
|
|
74 -0.1517898452E-15
|
|
75 -0.6747701323E-16
|
|
76 0.6988503829E-01
|
|
77 0.4911615236E+00
|
|
78 -0.1650913171E+00
|
|
79 0.2048439289E+00
|
|
80 -0.6430563509E+00
|
|
81 -0.1944184545E-14
|
|
82 -0.1327976471E+00
|
|
83 0.4485343322E+00
|
|
84 0.1474832285E-14
|
|
85 0.2155217641E-01
|
|
86 -0.2741115692E-01
|
|
87 0.5858932504E-02
|
|
88 -0.1595655755E-01
|
|
89 0.9741473075E-16
|
|
90 0.2838339343E-15
|
|
91 -0.6765728887E+00
|
|
92 0.2819339147E+00
|
|
93 0.8585400117E-02
|
|
94 -0.7871389912E-02
|
|
95 0.2448279638E-15
|
|
96 0.6765728887E+00
|
|
97 -0.2819339147E+00
|
|
98 -0.8585400116E-02
|
|
99 -0.7871389912E-02
|
|
100 -0.4990441132E-15
|
|
101 0.6765728887E+00
|
|
102 -0.2819339147E+00
|
|
103 0.8585400116E-02
|
|
104 0.7871389912E-02
|
|
105 -0.6101274583E-15
|
|
106 -0.6765728887E+00
|
|
107 0.2819339147E+00
|
|
108 -0.8585400117E-02
|
|
109 0.7871389912E-02
|
|
110 -0.4559133582E-15
|
|
Sym= 1
|
|
Ene= 0.758938367400294
|
|
Spin= Alpha
|
|
Occup= 1.042102312072730E-002
|
|
1 0.7693958535E-02
|
|
2 0.4982676938E-03
|
|
3 -0.2119783271E-01
|
|
4 -0.3868741472E+00
|
|
5 -0.1374107406E-11
|
|
6 -0.1048952383E-14
|
|
7 0.3152971381E+00
|
|
8 0.5442458246E-11
|
|
9 0.9885820221E-15
|
|
10 0.5700573830E-01
|
|
11 -0.3647630672E-02
|
|
12 -0.5335810763E-01
|
|
13 0.1243976263E-11
|
|
14 -0.5572705364E-15
|
|
15 0.1085512113E-14
|
|
16 -0.7693958535E-02
|
|
17 -0.4982676938E-03
|
|
18 0.2119783271E-01
|
|
19 -0.3868741472E+00
|
|
20 0.8429280131E-12
|
|
21 -0.7350127940E-15
|
|
22 0.3152971381E+00
|
|
23 -0.4819743903E-12
|
|
24 0.4890004733E-15
|
|
25 -0.5700573830E-01
|
|
26 0.3647630672E-02
|
|
27 0.5335810763E-01
|
|
28 0.9397545408E-12
|
|
29 -0.3974948887E-15
|
|
30 0.3467801758E-15
|
|
31 -0.6335709189E-01
|
|
32 -0.4227239931E+00
|
|
33 0.1164444312E+00
|
|
34 0.1142390110E+00
|
|
35 -0.7123587708E+00
|
|
36 0.1368516825E-14
|
|
37 -0.1087469000E+00
|
|
38 0.4744115490E+00
|
|
39 -0.9218064767E-15
|
|
40 -0.9488956949E-02
|
|
41 0.1973259602E-01
|
|
42 -0.1024365663E-01
|
|
43 -0.2092070623E-02
|
|
44 -0.3315762314E-15
|
|
45 0.1336085324E-15
|
|
46 -0.6335709189E-01
|
|
47 -0.4227239930E+00
|
|
48 0.1164444312E+00
|
|
49 0.1142390110E+00
|
|
50 0.7123587708E+00
|
|
51 0.6682791216E-16
|
|
52 -0.1087469000E+00
|
|
53 -0.4744115490E+00
|
|
54 0.1294766072E-14
|
|
55 -0.9488956949E-02
|
|
56 0.1973259602E-01
|
|
57 -0.1024365663E-01
|
|
58 0.2092070623E-02
|
|
59 -0.5509588891E-15
|
|
60 0.3886230643E-15
|
|
61 0.6335709189E-01
|
|
62 0.4227239931E+00
|
|
63 -0.1164444312E+00
|
|
64 0.1142390110E+00
|
|
65 0.7123587708E+00
|
|
66 -0.5415391048E-15
|
|
67 -0.1087469000E+00
|
|
68 -0.4744115490E+00
|
|
69 -0.2665403965E-15
|
|
70 0.9488956949E-02
|
|
71 -0.1973259602E-01
|
|
72 0.1024365663E-01
|
|
73 -0.2092070623E-02
|
|
74 -0.2177880562E-15
|
|
75 0.1603783395E-15
|
|
76 0.6335709189E-01
|
|
77 0.4227239930E+00
|
|
78 -0.1164444312E+00
|
|
79 0.1142390110E+00
|
|
80 -0.7123587708E+00
|
|
81 0.1213868814E-14
|
|
82 -0.1087468999E+00
|
|
83 0.4744115490E+00
|
|
84 -0.1407184992E-14
|
|
85 0.9488956949E-02
|
|
86 -0.1973259602E-01
|
|
87 0.1024365663E-01
|
|
88 0.2092070623E-02
|
|
89 0.3695697668E-16
|
|
90 -0.2010413502E-16
|
|
91 0.6450919987E+00
|
|
92 -0.2889986089E+00
|
|
93 -0.1490752782E-01
|
|
94 0.1624337789E-02
|
|
95 0.1443882055E-14
|
|
96 0.6450919987E+00
|
|
97 -0.2889986089E+00
|
|
98 -0.1490752782E-01
|
|
99 -0.1624337790E-02
|
|
100 0.4327841736E-15
|
|
101 -0.6450919987E+00
|
|
102 0.2889986089E+00
|
|
103 -0.1490752782E-01
|
|
104 -0.1624337789E-02
|
|
105 -0.7030283150E-16
|
|
106 -0.6450919987E+00
|
|
107 0.2889986089E+00
|
|
108 -0.1490752782E-01
|
|
109 0.1624337789E-02
|
|
110 0.7801161885E-16
|
|
Sym= 1
|
|
Ene= 0.869326971424175
|
|
Spin= Alpha
|
|
Occup= 7.999818190362010E-003
|
|
1 0.1321216034E+00
|
|
2 0.6896672412E+00
|
|
3 -0.6117531459E+00
|
|
4 -0.5577252186E+00
|
|
5 0.1175796820E-12
|
|
6 -0.9359523621E-15
|
|
7 0.6225154863E+00
|
|
8 -0.4680217014E-12
|
|
9 0.1602974661E-14
|
|
10 0.5328583607E-01
|
|
11 -0.8089869771E-01
|
|
12 0.2761292928E-01
|
|
13 0.8044469022E-14
|
|
14 -0.1010606521E-15
|
|
15 -0.5185215024E-15
|
|
16 0.1321216034E+00
|
|
17 0.6896672412E+00
|
|
18 -0.6117531459E+00
|
|
19 0.5577252186E+00
|
|
20 -0.1018524289E-12
|
|
21 0.2858552614E-15
|
|
22 -0.6225154863E+00
|
|
23 0.2256293256E-12
|
|
24 0.2177676958E-15
|
|
25 0.5328583607E-01
|
|
26 -0.8089869771E-01
|
|
27 0.2761292928E-01
|
|
28 0.2594662012E-13
|
|
29 0.1320163205E-14
|
|
30 0.3993615237E-15
|
|
31 0.1570750667E-01
|
|
32 0.1114630867E+00
|
|
33 -0.7274587865E-01
|
|
34 -0.3131228447E+00
|
|
35 0.4067087254E+00
|
|
36 0.1220505549E-16
|
|
37 0.2907743452E+00
|
|
38 -0.2102031842E+00
|
|
39 -0.3797340032E-15
|
|
40 -0.1443690205E+00
|
|
41 0.1067861619E+00
|
|
42 0.3758285856E-01
|
|
43 -0.4901651553E-01
|
|
44 0.3738176146E-15
|
|
45 0.1706407181E-15
|
|
46 0.1570750667E-01
|
|
47 0.1114630867E+00
|
|
48 -0.7274587865E-01
|
|
49 -0.3131228447E+00
|
|
50 -0.4067087254E+00
|
|
51 -0.7867348602E-15
|
|
52 0.2907743452E+00
|
|
53 0.2102031842E+00
|
|
54 0.1024504410E-14
|
|
55 -0.1443690205E+00
|
|
56 0.1067861619E+00
|
|
57 0.3758285856E-01
|
|
58 0.4901651553E-01
|
|
59 0.5897827894E-15
|
|
60 -0.5984235764E-16
|
|
61 0.1570750667E-01
|
|
62 0.1114630867E+00
|
|
63 -0.7274587865E-01
|
|
64 0.3131228447E+00
|
|
65 0.4067087254E+00
|
|
66 -0.1393884606E-15
|
|
67 -0.2907743452E+00
|
|
68 -0.2102031842E+00
|
|
69 0.4463811505E-15
|
|
70 -0.1443690205E+00
|
|
71 0.1067861619E+00
|
|
72 0.3758285856E-01
|
|
73 0.4901651553E-01
|
|
74 0.1543745940E-15
|
|
75 0.1342313587E-15
|
|
76 0.1570750667E-01
|
|
77 0.1114630867E+00
|
|
78 -0.7274587865E-01
|
|
79 0.3131228447E+00
|
|
80 -0.4067087254E+00
|
|
81 -0.1227911474E-14
|
|
82 -0.2907743452E+00
|
|
83 0.2102031842E+00
|
|
84 0.5447387833E-15
|
|
85 -0.1443690205E+00
|
|
86 0.1067861619E+00
|
|
87 0.3758285856E-01
|
|
88 -0.4901651553E-01
|
|
89 0.4437703693E-15
|
|
90 0.6629565048E-16
|
|
91 -0.3570750249E+00
|
|
92 0.1464901672E+00
|
|
93 0.1219190209E-01
|
|
94 0.5788739083E-02
|
|
95 -0.1681206342E-15
|
|
96 -0.3570750249E+00
|
|
97 0.1464901672E+00
|
|
98 0.1219190209E-01
|
|
99 -0.5788739083E-02
|
|
100 -0.4744638218E-15
|
|
101 -0.3570750249E+00
|
|
102 0.1464901672E+00
|
|
103 -0.1219190209E-01
|
|
104 0.5788739083E-02
|
|
105 -0.5653409724E-15
|
|
106 -0.3570750249E+00
|
|
107 0.1464901672E+00
|
|
108 -0.1219190209E-01
|
|
109 -0.5788739083E-02
|
|
110 0.1947799126E-15
|
|
Sym= 1
|
|
Ene= 0.851157593976343
|
|
Spin= Alpha
|
|
Occup= 7.948448369952210E-003
|
|
1 0.2264013715E+00
|
|
2 0.1187520425E+01
|
|
3 -0.9270513575E+00
|
|
4 -0.6316468320E+00
|
|
5 -0.2237351896E-11
|
|
6 0.9263410552E-15
|
|
7 0.8655068069E+00
|
|
8 0.1246599568E-10
|
|
9 0.9055419498E-15
|
|
10 -0.2555977968E-01
|
|
11 0.6041022936E-01
|
|
12 -0.3485044968E-01
|
|
13 0.1791245950E-11
|
|
14 0.6942654963E-15
|
|
15 -0.4453578832E-15
|
|
16 -0.2264013715E+00
|
|
17 -0.1187520425E+01
|
|
18 0.9270513575E+00
|
|
19 -0.6316468320E+00
|
|
20 0.1439428961E-12
|
|
21 -0.6707611938E-15
|
|
22 0.8655068069E+00
|
|
23 0.7048057662E-11
|
|
24 -0.1161002110E-14
|
|
25 0.2555977968E-01
|
|
26 -0.6041022936E-01
|
|
27 0.3485044968E-01
|
|
28 0.5565916108E-12
|
|
29 0.6066555020E-16
|
|
30 -0.1875836999E-17
|
|
31 0.8317060058E-02
|
|
32 0.2168330523E-01
|
|
33 -0.1740696982E+00
|
|
34 -0.4072335043E+00
|
|
35 0.1272461211E+00
|
|
36 -0.3871464611E-15
|
|
37 0.2936937975E+00
|
|
38 0.9344317228E-01
|
|
39 -0.4612402751E-16
|
|
40 -0.1725713744E-01
|
|
41 0.4652290957E-01
|
|
42 -0.2926577708E-01
|
|
43 -0.1148328921E-01
|
|
44 0.1704637716E-15
|
|
45 -0.2626732097E-15
|
|
46 0.8317060058E-02
|
|
47 0.2168330523E-01
|
|
48 -0.1740696982E+00
|
|
49 -0.4072335043E+00
|
|
50 -0.1272461211E+00
|
|
51 -0.3203626033E-15
|
|
52 0.2936937975E+00
|
|
53 -0.9344317228E-01
|
|
54 0.3717063097E-15
|
|
55 -0.1725713744E-01
|
|
56 0.4652290957E-01
|
|
57 -0.2926577708E-01
|
|
58 0.1148328921E-01
|
|
59 0.3732963255E-15
|
|
60 -0.1900840826E-15
|
|
61 -0.8317060057E-02
|
|
62 -0.2168330523E-01
|
|
63 0.1740696982E+00
|
|
64 -0.4072335043E+00
|
|
65 -0.1272461211E+00
|
|
66 -0.9477101366E-15
|
|
67 0.2936937975E+00
|
|
68 -0.9344317228E-01
|
|
69 0.8997459487E-15
|
|
70 0.1725713744E-01
|
|
71 -0.4652290957E-01
|
|
72 0.2926577708E-01
|
|
73 -0.1148328921E-01
|
|
74 0.2312708889E-15
|
|
75 0.1632616331E-15
|
|
76 -0.8317060059E-02
|
|
77 -0.2168330523E-01
|
|
78 0.1740696982E+00
|
|
79 -0.4072335043E+00
|
|
80 0.1272461211E+00
|
|
81 0.1736095542E-15
|
|
82 0.2936937975E+00
|
|
83 0.9344317228E-01
|
|
84 -0.5020534549E-15
|
|
85 0.1725713744E-01
|
|
86 -0.4652290957E-01
|
|
87 0.2926577708E-01
|
|
88 0.1148328921E-01
|
|
89 0.3084977687E-15
|
|
90 0.1754826018E-15
|
|
91 -0.4587615512E-01
|
|
92 -0.3242270564E-01
|
|
93 0.6886726783E-02
|
|
94 -0.1530676418E-01
|
|
95 0.1187307824E-16
|
|
96 -0.4587615512E-01
|
|
97 -0.3242270564E-01
|
|
98 0.6886726785E-02
|
|
99 0.1530676418E-01
|
|
100 -0.3642113465E-15
|
|
101 0.4587615512E-01
|
|
102 0.3242270564E-01
|
|
103 0.6886726785E-02
|
|
104 0.1530676418E-01
|
|
105 -0.1782041811E-15
|
|
106 0.4587615512E-01
|
|
107 0.3242270564E-01
|
|
108 0.6886726783E-02
|
|
109 -0.1530676418E-01
|
|
110 0.1799764241E-15
|
|
Sym= 1
|
|
Ene= 0.640585277026583
|
|
Spin= Alpha
|
|
Occup= 6.899246756390340E-003
|
|
1 -0.1495208838E-11
|
|
2 -0.5567482153E-11
|
|
3 0.1755945320E-10
|
|
4 0.7217666055E-13
|
|
5 -0.1742078113E+00
|
|
6 -0.4926963499E-15
|
|
7 0.3288493678E-11
|
|
8 0.3553567351E+00
|
|
9 -0.4967363433E-15
|
|
10 -0.1466783374E-12
|
|
11 0.1948086052E-12
|
|
12 -0.4813030041E-13
|
|
13 -0.2255583558E+00
|
|
14 -0.6693050683E-16
|
|
15 0.3122222094E-15
|
|
16 0.1513541829E-11
|
|
17 0.5646003424E-11
|
|
18 -0.1768329540E-10
|
|
19 0.6030522596E-13
|
|
20 -0.1742078113E+00
|
|
21 0.3895237200E-15
|
|
22 0.3217551815E-11
|
|
23 0.3553567351E+00
|
|
24 0.1263736098E-14
|
|
25 0.2121290571E-12
|
|
26 -0.2568920177E-12
|
|
27 0.4476292796E-13
|
|
28 0.2255583558E+00
|
|
29 -0.4885431783E-15
|
|
30 0.4584892811E-15
|
|
31 -0.8424917396E-02
|
|
32 -0.2451593862E-01
|
|
33 -0.4491037205E-01
|
|
34 0.2133137743E+00
|
|
35 0.1044995608E+00
|
|
36 0.6959356701E-15
|
|
37 -0.3238604684E+00
|
|
38 -0.1386247193E+00
|
|
39 0.8171230255E-15
|
|
40 0.2000064385E+00
|
|
41 -0.1730261189E+00
|
|
42 -0.2698031965E-01
|
|
43 -0.9155206718E-01
|
|
44 -0.1144011370E-15
|
|
45 -0.1132057466E-15
|
|
46 0.8424917395E-02
|
|
47 0.2451593862E-01
|
|
48 0.4491037205E-01
|
|
49 -0.2133137743E+00
|
|
50 0.1044995608E+00
|
|
51 -0.2633976848E-15
|
|
52 0.3238604684E+00
|
|
53 -0.1386247193E+00
|
|
54 -0.2036443697E-15
|
|
55 -0.2000064385E+00
|
|
56 0.1730261189E+00
|
|
57 0.2698031965E-01
|
|
58 -0.9155206718E-01
|
|
59 -0.5233228456E-15
|
|
60 0.2702173872E-15
|
|
61 -0.8424917396E-02
|
|
62 -0.2451593862E-01
|
|
63 -0.4491037205E-01
|
|
64 -0.2133137743E+00
|
|
65 0.1044995608E+00
|
|
66 -0.3569301226E-15
|
|
67 0.3238604684E+00
|
|
68 -0.1386247193E+00
|
|
69 -0.6465228025E-15
|
|
70 0.2000064385E+00
|
|
71 -0.1730261189E+00
|
|
72 -0.2698031965E-01
|
|
73 0.9155206718E-01
|
|
74 0.3873758154E-15
|
|
75 0.5582528915E-15
|
|
76 0.8424917396E-02
|
|
77 0.2451593862E-01
|
|
78 0.4491037205E-01
|
|
79 0.2133137743E+00
|
|
80 0.1044995608E+00
|
|
81 0.1319164353E-14
|
|
82 -0.3238604684E+00
|
|
83 -0.1386247193E+00
|
|
84 -0.1403231035E-14
|
|
85 -0.2000064385E+00
|
|
86 0.1730261189E+00
|
|
87 0.2698031965E-01
|
|
88 0.9155206718E-01
|
|
89 -0.5354644452E-15
|
|
90 -0.3923701372E-15
|
|
91 0.6269344549E-01
|
|
92 -0.2099502621E-01
|
|
93 -0.3826230184E-01
|
|
94 -0.3496057310E-01
|
|
95 -0.6494938135E-15
|
|
96 -0.6269344549E-01
|
|
97 0.2099502620E-01
|
|
98 0.3826230184E-01
|
|
99 -0.3496057310E-01
|
|
100 0.1282906731E-14
|
|
101 0.6269344549E-01
|
|
102 -0.2099502620E-01
|
|
103 0.3826230184E-01
|
|
104 -0.3496057310E-01
|
|
105 0.2507693766E-15
|
|
106 -0.6269344549E-01
|
|
107 0.2099502621E-01
|
|
108 -0.3826230184E-01
|
|
109 -0.3496057310E-01
|
|
110 -0.1416614700E-15
|
|
Sym= 1
|
|
Ene= 0.788755421343723
|
|
Spin= Alpha
|
|
Occup= 6.795697326604700E-003
|
|
1 0.2144710250E+00
|
|
2 0.1073263234E+01
|
|
3 -0.1037869345E+01
|
|
4 -0.3312039651E+00
|
|
5 -0.2032148325E-12
|
|
6 -0.1454462031E-14
|
|
7 0.5654583545E+00
|
|
8 -0.6645386069E-11
|
|
9 0.1226443410E-14
|
|
10 -0.1076424168E+00
|
|
11 0.1953591237E+00
|
|
12 -0.8771668991E-01
|
|
13 -0.1424656907E-11
|
|
14 0.2113043698E-15
|
|
15 -0.3095497616E-15
|
|
16 0.2144710250E+00
|
|
17 0.1073263234E+01
|
|
18 -0.1037869345E+01
|
|
19 0.3312039651E+00
|
|
20 0.9992976223E-13
|
|
21 0.1385166714E-14
|
|
22 -0.5654583545E+00
|
|
23 0.6557484093E-11
|
|
24 -0.1040212541E-14
|
|
25 -0.1076424168E+00
|
|
26 0.1953591237E+00
|
|
27 -0.8771668991E-01
|
|
28 -0.1334899250E-11
|
|
29 -0.4707916884E-15
|
|
30 0.6522991948E-15
|
|
31 0.8644550800E-01
|
|
32 0.4414977916E+00
|
|
33 -0.4622964258E+00
|
|
34 0.4459429190E-01
|
|
35 -0.2221752317E+00
|
|
36 0.1238010286E-14
|
|
37 -0.1152383818E+00
|
|
38 0.2588343636E+00
|
|
39 -0.3957048377E-15
|
|
40 0.1210366895E+00
|
|
41 -0.5364697656E-01
|
|
42 -0.6738971289E-01
|
|
43 0.1064483179E+00
|
|
44 -0.9137925422E-16
|
|
45 -0.2290606153E-15
|
|
46 0.8644550800E-01
|
|
47 0.4414977916E+00
|
|
48 -0.4622964258E+00
|
|
49 0.4459429191E-01
|
|
50 0.2221752317E+00
|
|
51 -0.8904537646E-15
|
|
52 -0.1152383818E+00
|
|
53 -0.2588343636E+00
|
|
54 -0.5957662117E-16
|
|
55 0.1210366895E+00
|
|
56 -0.5364697657E-01
|
|
57 -0.6738971289E-01
|
|
58 -0.1064483179E+00
|
|
59 0.2381380868E-15
|
|
60 -0.4219672413E-15
|
|
61 0.8644550800E-01
|
|
62 0.4414977916E+00
|
|
63 -0.4622964258E+00
|
|
64 -0.4459429191E-01
|
|
65 -0.2221752317E+00
|
|
66 -0.1542183680E-15
|
|
67 0.1152383818E+00
|
|
68 0.2588343636E+00
|
|
69 0.2509069510E-15
|
|
70 0.1210366895E+00
|
|
71 -0.5364697657E-01
|
|
72 -0.6738971289E-01
|
|
73 -0.1064483179E+00
|
|
74 0.2656784398E-15
|
|
75 0.3389059593E-15
|
|
76 0.8644550800E-01
|
|
77 0.4414977916E+00
|
|
78 -0.4622964258E+00
|
|
79 -0.4459429190E-01
|
|
80 0.2221752317E+00
|
|
81 0.9380750993E-15
|
|
82 0.1152383818E+00
|
|
83 -0.2588343636E+00
|
|
84 -0.4409379286E-15
|
|
85 0.1210366895E+00
|
|
86 -0.5364697656E-01
|
|
87 -0.6738971289E-01
|
|
88 0.1064483179E+00
|
|
89 0.1882705612E-16
|
|
90 0.5995390254E-15
|
|
91 0.2554103845E-01
|
|
92 0.1209525863E-01
|
|
93 0.9903919563E-03
|
|
94 0.6464906940E-02
|
|
95 -0.6694903671E-16
|
|
96 0.2554103845E-01
|
|
97 0.1209525865E-01
|
|
98 0.9903919573E-03
|
|
99 -0.6464906943E-02
|
|
100 0.5474699677E-15
|
|
101 0.2554103845E-01
|
|
102 0.1209525865E-01
|
|
103 -0.9903919573E-03
|
|
104 0.6464906943E-02
|
|
105 -0.1075280457E-15
|
|
106 0.2554103845E-01
|
|
107 0.1209525863E-01
|
|
108 -0.9903919563E-03
|
|
109 -0.6464906940E-02
|
|
110 0.5456936395E-15
|
|
Sym= 1
|
|
Ene= 0.667579740637985
|
|
Spin= Alpha
|
|
Occup= 5.771165728577500E-003
|
|
1 -0.2656250634E-16
|
|
2 0.6092160339E-15
|
|
3 -0.1961978232E-14
|
|
4 0.2797756715E-15
|
|
5 -0.4737510529E-16
|
|
6 -0.6657729451E+00
|
|
7 -0.8110147018E-15
|
|
8 0.3384628252E-15
|
|
9 0.6075716979E+00
|
|
10 0.2028504221E-15
|
|
11 -0.3327233798E-15
|
|
12 0.1298731050E-15
|
|
13 0.9073289994E-16
|
|
14 0.5508554037E-01
|
|
15 0.4065356063E-14
|
|
16 -0.2994544285E-15
|
|
17 0.5904083215E-15
|
|
18 -0.6758727413E-15
|
|
19 0.3064341585E-15
|
|
20 0.6716768193E-15
|
|
21 -0.6657729451E+00
|
|
22 -0.1130397509E-14
|
|
23 -0.5163194269E-15
|
|
24 0.6075716979E+00
|
|
25 0.9370826246E-16
|
|
26 -0.1088445290E-15
|
|
27 0.1513641386E-16
|
|
28 -0.2664847236E-15
|
|
29 -0.5508554037E-01
|
|
30 -0.3592241891E-14
|
|
31 -0.1166447381E-15
|
|
32 -0.1058959452E-14
|
|
33 0.6072009682E-14
|
|
34 0.1874516966E-15
|
|
35 -0.1412230194E-15
|
|
36 -0.5345909350E+00
|
|
37 0.1918145510E-14
|
|
38 -0.9245246292E-16
|
|
39 0.4928279606E+00
|
|
40 0.5044696292E-15
|
|
41 0.5178563951E-16
|
|
42 -0.5562553524E-15
|
|
43 -0.2936605719E-15
|
|
44 -0.1020111067E+00
|
|
45 -0.8900515645E-01
|
|
46 0.3626312982E-15
|
|
47 0.8115232342E-15
|
|
48 0.1571112968E-14
|
|
49 0.2460625942E-15
|
|
50 0.4961756368E-15
|
|
51 -0.5345909350E+00
|
|
52 0.2550641461E-15
|
|
53 0.1542373197E-15
|
|
54 0.4928279606E+00
|
|
55 0.2056836280E-15
|
|
56 -0.3382327667E-15
|
|
57 0.1325491373E-15
|
|
58 -0.5505090123E-16
|
|
59 -0.1020111067E+00
|
|
60 0.8900515645E-01
|
|
61 -0.2469621025E-16
|
|
62 0.1681230587E-15
|
|
63 -0.3707784428E-14
|
|
64 0.1666989487E-15
|
|
65 0.5572867490E-15
|
|
66 -0.5345909350E+00
|
|
67 0.3149963133E-14
|
|
68 -0.2367305206E-15
|
|
69 0.4928279606E+00
|
|
70 -0.2688771883E-15
|
|
71 0.4406445461E-16
|
|
72 0.2248128173E-15
|
|
73 0.5762948256E-15
|
|
74 0.1020111067E+00
|
|
75 -0.8900515645E-01
|
|
76 -0.4449345418E-15
|
|
77 0.1806106731E-14
|
|
78 -0.2648449123E-14
|
|
79 0.8760599843E-15
|
|
80 0.2765882128E-15
|
|
81 -0.5345909350E+00
|
|
82 0.1308711237E-14
|
|
83 -0.6659049070E-15
|
|
84 0.4928279606E+00
|
|
85 -0.1545156264E-15
|
|
86 -0.2945498175E-16
|
|
87 0.1839706096E-15
|
|
88 0.1063048551E-15
|
|
89 0.1020111067E+00
|
|
90 0.8900515645E-01
|
|
91 -0.1270657621E-14
|
|
92 0.7480620491E-15
|
|
93 -0.6217816564E-15
|
|
94 0.2874420404E-16
|
|
95 0.4831385754E-02
|
|
96 0.8305650182E-15
|
|
97 -0.1618080897E-15
|
|
98 0.2014651111E-15
|
|
99 -0.1678028108E-15
|
|
100 0.4831385754E-02
|
|
101 0.6386470518E-15
|
|
102 -0.8168676285E-15
|
|
103 0.2122557773E-15
|
|
104 0.4640735389E-15
|
|
105 0.4831385754E-02
|
|
106 -0.8458257422E-15
|
|
107 -0.2378715407E-15
|
|
108 0.3131253662E-15
|
|
109 -0.6297975557E-15
|
|
110 0.4831385754E-02
|
|
Sym= 1
|
|
Ene= 0.389550622817898
|
|
Spin= Alpha
|
|
Occup= 5.513198904898190E-003
|
|
1 -0.8580068496E-15
|
|
2 -0.1001271236E-14
|
|
3 0.2928931661E-14
|
|
4 0.5287420129E-15
|
|
5 -0.1077523651E-15
|
|
6 -0.2182719447E-14
|
|
7 0.8051310466E-15
|
|
8 0.2493865023E-14
|
|
9 0.1437046557E-14
|
|
10 0.2589755369E-15
|
|
11 -0.2032846121E-15
|
|
12 -0.5569095425E-16
|
|
13 -0.2862303774E-16
|
|
14 -0.5571552662E-16
|
|
15 0.2967018003E+00
|
|
16 -0.3170671240E-15
|
|
17 0.1232932145E-14
|
|
18 -0.1820993989E-14
|
|
19 -0.6278697261E-15
|
|
20 0.7098345703E-16
|
|
21 0.4001622883E-15
|
|
22 0.1341821480E-14
|
|
23 -0.1774938714E-14
|
|
24 0.2925239738E-15
|
|
25 -0.2494585815E-15
|
|
26 0.4031770840E-15
|
|
27 -0.1537185320E-15
|
|
28 0.3753702501E-15
|
|
29 0.2970008779E-16
|
|
30 0.2967018003E+00
|
|
31 0.8215500429E-15
|
|
32 -0.1071054667E-14
|
|
33 -0.4140371711E-14
|
|
34 -0.2450561917E-15
|
|
35 0.2814868693E-15
|
|
36 0.1055937153E-01
|
|
37 0.9986852188E-15
|
|
38 0.2337278547E-14
|
|
39 0.2572432166E-01
|
|
40 -0.5217526494E-15
|
|
41 -0.2271092405E-15
|
|
42 0.7488619443E-15
|
|
43 0.4953168206E-15
|
|
44 -0.3065600517E+00
|
|
45 -0.1262992969E+00
|
|
46 0.5325173055E-15
|
|
47 0.1244913332E-14
|
|
48 -0.5423888159E-14
|
|
49 -0.6135486987E-15
|
|
50 -0.3247590817E-15
|
|
51 -0.1055937153E-01
|
|
52 -0.3582441802E-14
|
|
53 0.1564632160E-14
|
|
54 -0.2572432166E-01
|
|
55 0.1282508944E-15
|
|
56 -0.2839445898E-15
|
|
57 0.1556936190E-15
|
|
58 -0.1361016968E-15
|
|
59 0.3065600517E+00
|
|
60 -0.1262992969E+00
|
|
61 -0.1038598064E-14
|
|
62 -0.8948825423E-15
|
|
63 0.4690270476E-14
|
|
64 0.3588035934E-15
|
|
65 0.2753204349E-15
|
|
66 0.1055937153E-01
|
|
67 -0.4801449810E-15
|
|
68 -0.3267995366E-14
|
|
69 0.2572432166E-01
|
|
70 -0.4699586498E-15
|
|
71 0.4988370007E-15
|
|
72 -0.2887840540E-16
|
|
73 0.1049380701E-14
|
|
74 0.3065600517E+00
|
|
75 -0.1262992969E+00
|
|
76 0.6708185359E-15
|
|
77 -0.2732637816E-15
|
|
78 0.2547216882E-14
|
|
79 -0.4448539793E-15
|
|
80 -0.1835865113E-15
|
|
81 -0.1055937153E-01
|
|
82 -0.3436802549E-14
|
|
83 -0.1184136948E-14
|
|
84 -0.2572432166E-01
|
|
85 0.6050787938E-15
|
|
86 -0.7497656767E-15
|
|
87 0.1446869592E-15
|
|
88 -0.3689803917E-15
|
|
89 -0.3065600517E+00
|
|
90 -0.1262992969E+00
|
|
91 0.7735716979E-15
|
|
92 -0.9471908738E-16
|
|
93 0.1777817764E-15
|
|
94 -0.7077219459E-15
|
|
95 0.1762278380E-01
|
|
96 0.1447146349E-15
|
|
97 0.6440240328E-15
|
|
98 0.3808604784E-15
|
|
99 0.1053767549E-16
|
|
100 -0.1762278380E-01
|
|
101 -0.9165885722E-15
|
|
102 0.9758672695E-15
|
|
103 0.3231633322E-15
|
|
104 0.5616200990E-15
|
|
105 0.1762278380E-01
|
|
106 -0.1477847058E-15
|
|
107 0.8509776883E-15
|
|
108 0.4755633292E-16
|
|
109 0.1798934211E-15
|
|
110 -0.1762278380E-01
|
|
Sym= 1
|
|
Ene= 0.484482936758037
|
|
Spin= Alpha
|
|
Occup= 5.424482943429380E-003
|
|
1 -0.7876780172E-15
|
|
2 -0.8917865394E-15
|
|
3 0.3132425216E-14
|
|
4 0.2573090023E-15
|
|
5 0.4477888185E-15
|
|
6 -0.2433661986E-14
|
|
7 0.8360792207E-15
|
|
8 0.2589429231E-14
|
|
9 0.3040514843E-14
|
|
10 -0.3404099415E-15
|
|
11 0.4583261440E-15
|
|
12 -0.1179161820E-15
|
|
13 0.3239095053E-15
|
|
14 0.1335941193E-14
|
|
15 0.9514060613E-01
|
|
16 -0.5288503758E-15
|
|
17 0.3050777399E-15
|
|
18 0.7808369045E-15
|
|
19 -0.1055157925E-14
|
|
20 -0.8988201141E-15
|
|
21 0.3257259609E-16
|
|
22 0.8518839260E-15
|
|
23 -0.6956964204E-15
|
|
24 -0.1476913248E-14
|
|
25 -0.1118086028E-15
|
|
26 0.5164776152E-15
|
|
27 -0.4046689919E-15
|
|
28 0.2933169898E-15
|
|
29 0.1852057992E-14
|
|
30 0.9514060613E-01
|
|
31 0.5962196165E-15
|
|
32 0.2330344475E-14
|
|
33 -0.1312900206E-13
|
|
34 -0.1946107501E-15
|
|
35 0.1248812068E-14
|
|
36 0.4719404044E+00
|
|
37 -0.3007894547E-14
|
|
38 0.3820464227E-14
|
|
39 -0.5573945195E+00
|
|
40 -0.1298363281E-14
|
|
41 0.3733060988E-15
|
|
42 0.9250571845E-15
|
|
43 -0.5058890889E-15
|
|
44 0.1267371407E+00
|
|
45 -0.2357031245E+00
|
|
46 0.9205862235E-15
|
|
47 0.2223949744E-15
|
|
48 0.1702926847E-15
|
|
49 -0.6885540792E-15
|
|
50 -0.1614355738E-14
|
|
51 -0.4719404044E+00
|
|
52 -0.7802270949E-15
|
|
53 0.4149699745E-14
|
|
54 0.5573945195E+00
|
|
55 -0.5623354853E-15
|
|
56 0.1089814303E-14
|
|
57 -0.5274788757E-15
|
|
58 -0.4190641742E-15
|
|
59 -0.1267371407E+00
|
|
60 -0.2357031245E+00
|
|
61 0.1718827805E-15
|
|
62 -0.2773681546E-15
|
|
63 0.6669433557E-14
|
|
64 -0.1549482002E-14
|
|
65 0.7433367575E-15
|
|
66 0.4719404044E+00
|
|
67 -0.3145590560E-14
|
|
68 -0.5010361857E-14
|
|
69 -0.5573945195E+00
|
|
70 0.9064257400E-15
|
|
71 -0.5412869646E-15
|
|
72 -0.3651387779E-15
|
|
73 0.2291865380E-15
|
|
74 -0.1267371407E+00
|
|
75 -0.2357031245E+00
|
|
76 0.1710337901E-15
|
|
77 0.1464349629E-14
|
|
78 -0.3820558281E-14
|
|
79 -0.2341526483E-14
|
|
80 -0.8331644511E-15
|
|
81 -0.4719404044E+00
|
|
82 0.1624736586E-15
|
|
83 -0.1398628546E-14
|
|
84 0.5573945195E+00
|
|
85 0.1951737399E-15
|
|
86 -0.8192523147E-15
|
|
87 0.6240786327E-15
|
|
88 -0.1159417474E-14
|
|
89 0.1267371407E+00
|
|
90 -0.2357031245E+00
|
|
91 0.5303931159E-15
|
|
92 -0.6541569071E-15
|
|
93 0.8625905442E-15
|
|
94 0.4022579129E-15
|
|
95 -0.8384840392E-01
|
|
96 -0.3060213907E-16
|
|
97 0.1518152743E-14
|
|
98 -0.3344690623E-16
|
|
99 0.1890629656E-15
|
|
100 0.8384840392E-01
|
|
101 -0.1531704020E-15
|
|
102 0.2711434830E-14
|
|
103 0.4486395297E-15
|
|
104 0.6095551972E-15
|
|
105 -0.8384840392E-01
|
|
106 0.3658718647E-15
|
|
107 0.6317977161E-15
|
|
108 0.1830658894E-15
|
|
109 0.2512050287E-15
|
|
110 0.8384840392E-01
|
|
Sym= 1
|
|
Ene= 0.719980505603209
|
|
Spin= Alpha
|
|
Occup= 5.333760763752870E-003
|
|
1 -0.1782941936E-01
|
|
2 -0.9575003391E-01
|
|
3 -0.5575566260E-01
|
|
4 -0.1686179972E+00
|
|
5 0.1448481898E-13
|
|
6 0.1683814667E-14
|
|
7 0.2379420808E+00
|
|
8 0.1432418576E-11
|
|
9 -0.8710255208E-15
|
|
10 -0.1565675266E+00
|
|
11 0.1078485508E-01
|
|
12 0.1457826863E+00
|
|
13 0.2842162309E-12
|
|
14 0.6228064958E-15
|
|
15 0.5394016571E-15
|
|
16 -0.1782941936E-01
|
|
17 -0.9575003391E-01
|
|
18 -0.5575566260E-01
|
|
19 0.1686179972E+00
|
|
20 -0.2151307105E-13
|
|
21 0.1236582620E-14
|
|
22 -0.2379420808E+00
|
|
23 -0.1341772829E-11
|
|
24 -0.2480019670E-14
|
|
25 -0.1565675266E+00
|
|
26 0.1078485508E-01
|
|
27 0.1457826863E+00
|
|
28 0.2544147565E-12
|
|
29 0.4639425271E-15
|
|
30 0.2731905727E-15
|
|
31 -0.1464107724E+00
|
|
32 -0.7075107281E+00
|
|
33 0.7439753138E+00
|
|
34 0.1165031182E-01
|
|
35 -0.3046155312E+00
|
|
36 0.1355516677E-15
|
|
37 -0.2103476083E-01
|
|
38 0.2582061810E+00
|
|
39 0.7109021805E-16
|
|
40 -0.1046716894E+00
|
|
41 -0.1050626075E+00
|
|
42 0.2097342969E+00
|
|
43 0.1777851869E+00
|
|
44 -0.1044888597E-15
|
|
45 0.8472051644E-15
|
|
46 -0.1464107724E+00
|
|
47 -0.7075107281E+00
|
|
48 0.7439753138E+00
|
|
49 0.1165031182E-01
|
|
50 0.3046155312E+00
|
|
51 -0.7997116550E-15
|
|
52 -0.2103476083E-01
|
|
53 -0.2582061810E+00
|
|
54 -0.3195060492E-16
|
|
55 -0.1046716894E+00
|
|
56 -0.1050626075E+00
|
|
57 0.2097342969E+00
|
|
58 -0.1777851869E+00
|
|
59 -0.4457349476E-15
|
|
60 -0.1049024846E-15
|
|
61 -0.1464107724E+00
|
|
62 -0.7075107281E+00
|
|
63 0.7439753138E+00
|
|
64 -0.1165031182E-01
|
|
65 -0.3046155312E+00
|
|
66 -0.1026452448E-15
|
|
67 0.2103476083E-01
|
|
68 0.2582061810E+00
|
|
69 0.2304891289E-15
|
|
70 -0.1046716894E+00
|
|
71 -0.1050626075E+00
|
|
72 0.2097342969E+00
|
|
73 -0.1777851869E+00
|
|
74 0.6255717596E-15
|
|
75 -0.1372251357E-15
|
|
76 -0.1464107724E+00
|
|
77 -0.7075107281E+00
|
|
78 0.7439753138E+00
|
|
79 -0.1165031182E-01
|
|
80 0.3046155312E+00
|
|
81 -0.2832917033E-15
|
|
82 0.2103476083E-01
|
|
83 -0.2582061810E+00
|
|
84 0.1671859692E-14
|
|
85 -0.1046716894E+00
|
|
86 -0.1050626075E+00
|
|
87 0.2097342969E+00
|
|
88 0.1777851869E+00
|
|
89 0.4130855958E-15
|
|
90 0.3920667872E-15
|
|
91 -0.3428419854E-01
|
|
92 0.8674778985E-01
|
|
93 0.8055323286E-02
|
|
94 0.4896297960E-01
|
|
95 -0.6150679020E-15
|
|
96 -0.3428419854E-01
|
|
97 0.8674778985E-01
|
|
98 0.8055323286E-02
|
|
99 -0.4896297960E-01
|
|
100 0.6202424102E-15
|
|
101 -0.3428419854E-01
|
|
102 0.8674778985E-01
|
|
103 -0.8055323286E-02
|
|
104 0.4896297960E-01
|
|
105 0.5067762022E-15
|
|
106 -0.3428419854E-01
|
|
107 0.8674778985E-01
|
|
108 -0.8055323286E-02
|
|
109 -0.4896297960E-01
|
|
110 0.7085286947E-16
|
|
Sym= 1
|
|
Ene= 0.405549917160593
|
|
Spin= Alpha
|
|
Occup= 5.150222567835190E-003
|
|
1 -0.1749734268E-15
|
|
2 0.2415128753E-15
|
|
3 -0.2419905502E-14
|
|
4 -0.5696502338E-15
|
|
5 0.4435802529E-15
|
|
6 -0.9016498558E-01
|
|
7 -0.1214920285E-14
|
|
8 -0.7235859651E-15
|
|
9 -0.1010526366E-01
|
|
10 -0.2344330540E-16
|
|
11 -0.3425073830E-15
|
|
12 0.3659506916E-15
|
|
13 0.1009710731E-15
|
|
14 0.2812451611E+00
|
|
15 0.1564732096E-14
|
|
16 0.1013607871E-15
|
|
17 -0.2744734834E-15
|
|
18 0.1267796487E-14
|
|
19 0.2437887885E-15
|
|
20 -0.1367258006E-15
|
|
21 -0.9016498558E-01
|
|
22 -0.8165896246E-15
|
|
23 0.7111274753E-15
|
|
24 -0.1010526366E-01
|
|
25 -0.8391384828E-16
|
|
26 0.2004181028E-15
|
|
27 -0.1165042514E-15
|
|
28 -0.2205734646E-15
|
|
29 -0.2812451611E+00
|
|
30 -0.8170083417E-15
|
|
31 -0.4043650860E-15
|
|
32 -0.5027178885E-15
|
|
33 0.3250325730E-14
|
|
34 0.4524637749E-15
|
|
35 -0.5861553172E-15
|
|
36 0.6996031353E-01
|
|
37 0.7338085727E-15
|
|
38 -0.6919147869E-15
|
|
39 -0.1086404216E+00
|
|
40 -0.9679673407E-16
|
|
41 0.5778003973E-15
|
|
42 -0.4810035928E-15
|
|
43 0.7525586003E-15
|
|
44 0.1438108544E+00
|
|
45 -0.3011393858E+00
|
|
46 0.1631610823E-15
|
|
47 0.1070748794E-14
|
|
48 0.4536995591E-14
|
|
49 0.8590392509E-15
|
|
50 0.1320870296E-14
|
|
51 0.6996031353E-01
|
|
52 0.1674085579E-14
|
|
53 -0.1051288386E-14
|
|
54 -0.1086404216E+00
|
|
55 0.5625003320E-15
|
|
56 0.6312680907E-16
|
|
57 -0.6256272389E-15
|
|
58 -0.6241057068E-15
|
|
59 0.1438108544E+00
|
|
60 0.3011393858E+00
|
|
61 -0.9585201978E-15
|
|
62 -0.8264767229E-15
|
|
63 -0.7649019605E-15
|
|
64 -0.5016886226E-15
|
|
65 0.8906379627E-16
|
|
66 0.6996031353E-01
|
|
67 0.9016647723E-15
|
|
68 0.5981882744E-15
|
|
69 -0.1086404216E+00
|
|
70 -0.1349237644E-16
|
|
71 -0.6896714021E-15
|
|
72 0.7031637081E-15
|
|
73 -0.4513153609E-15
|
|
74 -0.1438108544E+00
|
|
75 -0.3011393858E+00
|
|
76 -0.6041963692E-15
|
|
77 -0.1698585349E-14
|
|
78 -0.1768493992E-14
|
|
79 0.2369035416E-14
|
|
80 0.2412164380E-15
|
|
81 0.6996031353E-01
|
|
82 0.6828574385E-15
|
|
83 -0.1122288137E-14
|
|
84 -0.1086404216E+00
|
|
85 -0.1020974910E-14
|
|
86 0.6973429642E-15
|
|
87 0.3236320435E-15
|
|
88 -0.3370600861E-15
|
|
89 -0.1438108544E+00
|
|
90 0.3011393858E+00
|
|
91 0.1028445029E-14
|
|
92 -0.2976988563E-15
|
|
93 0.5627104973E-16
|
|
94 -0.9343989534E-16
|
|
95 -0.8634636691E-01
|
|
96 -0.1667425364E-14
|
|
97 -0.3948864746E-15
|
|
98 -0.2004665155E-16
|
|
99 -0.5475189700E-15
|
|
100 -0.8634636691E-01
|
|
101 0.4690575527E-15
|
|
102 -0.1369524697E-14
|
|
103 -0.1825714694E-15
|
|
104 0.5762173558E-17
|
|
105 -0.8634636691E-01
|
|
106 -0.8293525082E-15
|
|
107 0.2267866642E-15
|
|
108 -0.1292352826E-15
|
|
109 -0.8986021625E-17
|
|
110 -0.8634636691E-01
|
|
Sym= 1
|
|
Ene= 0.693366145774589
|
|
Spin= Alpha
|
|
Occup= 5.119351479367800E-003
|
|
1 0.1189914162E-11
|
|
2 0.4451937223E-11
|
|
3 -0.1373940662E-10
|
|
4 -0.1894345862E-13
|
|
5 0.2188508464E+00
|
|
6 0.4724867735E-15
|
|
7 -0.2581829553E-11
|
|
8 -0.1474039587E+00
|
|
9 -0.1166446273E-14
|
|
10 0.1217465439E-12
|
|
11 -0.1544328070E-12
|
|
12 0.3268627773E-13
|
|
13 0.1271918138E+00
|
|
14 -0.1218922328E-15
|
|
15 0.3136404556E-16
|
|
16 -0.1203641654E-11
|
|
17 -0.4506376695E-11
|
|
18 0.1389315042E-10
|
|
19 -0.1526063611E-13
|
|
20 0.2188508464E+00
|
|
21 0.3035406713E-15
|
|
22 -0.2522280843E-11
|
|
23 -0.1474039587E+00
|
|
24 -0.1307637655E-14
|
|
25 -0.1822311339E-12
|
|
26 0.2065344874E-12
|
|
27 -0.2430333876E-13
|
|
28 -0.1271918138E+00
|
|
29 -0.2951740567E-15
|
|
30 0.4670594224E-15
|
|
31 0.1806486875E+00
|
|
32 0.8420287486E+00
|
|
33 -0.9486035319E+00
|
|
34 -0.5821040996E-02
|
|
35 0.2321441140E+00
|
|
36 0.1658294030E-14
|
|
37 0.3674348650E-01
|
|
38 -0.1554522850E+00
|
|
39 -0.1262378521E-14
|
|
40 0.7304663435E-01
|
|
41 0.1336188225E+00
|
|
42 -0.2066654569E+00
|
|
43 -0.1219647867E+00
|
|
44 -0.4909260811E-15
|
|
45 -0.3686493017E-15
|
|
46 -0.1806486875E+00
|
|
47 -0.8420287486E+00
|
|
48 0.9486035319E+00
|
|
49 0.5821040996E-02
|
|
50 0.2321441140E+00
|
|
51 0.3665881554E-15
|
|
52 -0.3674348649E-01
|
|
53 -0.1554522850E+00
|
|
54 -0.7739629709E-16
|
|
55 -0.7304663435E-01
|
|
56 -0.1336188225E+00
|
|
57 0.2066654569E+00
|
|
58 -0.1219647867E+00
|
|
59 -0.3521938015E-15
|
|
60 -0.3855568414E-15
|
|
61 0.1806486875E+00
|
|
62 0.8420287486E+00
|
|
63 -0.9486035319E+00
|
|
64 0.5821040996E-02
|
|
65 0.2321441140E+00
|
|
66 -0.4102314198E-15
|
|
67 -0.3674348649E-01
|
|
68 -0.1554522850E+00
|
|
69 0.1247971395E-14
|
|
70 0.7304663435E-01
|
|
71 0.1336188225E+00
|
|
72 -0.2066654569E+00
|
|
73 0.1219647867E+00
|
|
74 0.6701419552E-15
|
|
75 -0.5747591937E-15
|
|
76 -0.1806486875E+00
|
|
77 -0.8420287486E+00
|
|
78 0.9486035319E+00
|
|
79 -0.5821040996E-02
|
|
80 0.2321441140E+00
|
|
81 0.7943000711E-15
|
|
82 0.3674348650E-01
|
|
83 -0.1554522850E+00
|
|
84 -0.3743843028E-15
|
|
85 -0.7304663435E-01
|
|
86 -0.1336188225E+00
|
|
87 0.2066654569E+00
|
|
88 0.1219647867E+00
|
|
89 0.6388216786E-15
|
|
90 0.7349493196E-15
|
|
91 0.1887005711E+00
|
|
92 -0.1998210123E+00
|
|
93 0.2350471798E-01
|
|
94 -0.5319522781E-01
|
|
95 0.6954764475E-15
|
|
96 -0.1887005711E+00
|
|
97 0.1998210123E+00
|
|
98 -0.2350471798E-01
|
|
99 -0.5319522781E-01
|
|
100 0.8400417835E-15
|
|
101 0.1887005711E+00
|
|
102 -0.1998210123E+00
|
|
103 -0.2350471798E-01
|
|
104 -0.5319522781E-01
|
|
105 0.6283467377E-16
|
|
106 -0.1887005711E+00
|
|
107 0.1998210123E+00
|
|
108 0.2350471798E-01
|
|
109 -0.5319522781E-01
|
|
110 0.5147907833E-15
|
|
Sym= 1
|
|
Ene= 0.688921748566805
|
|
Spin= Alpha
|
|
Occup= 4.899747726372970E-003
|
|
1 0.5265271170E-15
|
|
2 -0.2197518905E-15
|
|
3 0.3414243078E-15
|
|
4 -0.1366339929E-14
|
|
5 0.3082464460E-16
|
|
6 0.5819836154E+00
|
|
7 0.1611581145E-14
|
|
8 -0.1889769715E-14
|
|
9 -0.7362820713E+00
|
|
10 -0.3694093277E-15
|
|
11 0.3127705153E-15
|
|
12 0.5663888374E-16
|
|
13 -0.3902105530E-15
|
|
14 0.2617604407E+00
|
|
15 -0.1009309529E-14
|
|
16 0.5768283022E-15
|
|
17 -0.5869760450E-15
|
|
18 -0.2325728584E-14
|
|
19 0.5158313231E-15
|
|
20 0.1285321812E-15
|
|
21 -0.5819836154E+00
|
|
22 0.3322249338E-15
|
|
23 0.3532773516E-15
|
|
24 0.7362820713E+00
|
|
25 -0.2895783808E-15
|
|
26 0.8919538276E-16
|
|
27 0.2003830694E-15
|
|
28 0.9491058763E-16
|
|
29 0.2617604407E+00
|
|
30 -0.3403367847E-15
|
|
31 0.1547020564E-14
|
|
32 0.1038334970E-14
|
|
33 -0.2548895190E-14
|
|
34 -0.1745634789E-15
|
|
35 -0.1672232075E-14
|
|
36 0.4655086336E+00
|
|
37 -0.3273619048E-14
|
|
38 0.5437201079E-15
|
|
39 -0.4836782598E+00
|
|
40 -0.1000197323E-14
|
|
41 0.8604099526E-15
|
|
42 0.1397873104E-15
|
|
43 -0.1766805389E-16
|
|
44 0.5399659718E-01
|
|
45 -0.1265177430E+00
|
|
46 -0.2064871620E-15
|
|
47 -0.2072849751E-14
|
|
48 -0.1441697867E-14
|
|
49 0.1892776654E-14
|
|
50 0.1011449167E-14
|
|
51 0.4655086336E+00
|
|
52 -0.2320897428E-14
|
|
53 -0.2976680867E-14
|
|
54 -0.4836782598E+00
|
|
55 -0.6272500953E-15
|
|
56 0.6755892757E-15
|
|
57 -0.4833923638E-16
|
|
58 -0.2722060613E-16
|
|
59 0.5399659718E-01
|
|
60 0.1265177430E+00
|
|
61 0.7150540466E-15
|
|
62 0.2469183059E-14
|
|
63 0.4778408617E-15
|
|
64 -0.7976058136E-15
|
|
65 -0.5410253567E-15
|
|
66 -0.4655086336E+00
|
|
67 -0.7177259466E-15
|
|
68 0.6420907449E-15
|
|
69 0.4836782598E+00
|
|
70 0.6159907665E-16
|
|
71 -0.8510674742E-16
|
|
72 0.2350773071E-16
|
|
73 -0.3391271772E-15
|
|
74 0.5399659718E-01
|
|
75 0.1265177430E+00
|
|
76 -0.8653693433E-15
|
|
77 -0.1159733128E-14
|
|
78 0.5397967222E-14
|
|
79 0.7721197424E-17
|
|
80 -0.2318160538E-15
|
|
81 -0.4655086336E+00
|
|
82 -0.2267041640E-15
|
|
83 0.3455317579E-14
|
|
84 0.4836782598E+00
|
|
85 0.1301183373E-15
|
|
86 0.8589935133E-15
|
|
87 -0.9891117946E-15
|
|
88 -0.2518469771E-15
|
|
89 0.5399659718E-01
|
|
90 -0.1265177430E+00
|
|
91 0.4416477906E-16
|
|
92 -0.1328067361E-15
|
|
93 0.9577924530E-16
|
|
94 0.2173356153E-15
|
|
95 -0.2377236482E-01
|
|
96 0.1323932251E-14
|
|
97 -0.1391438353E-14
|
|
98 -0.5124994891E-16
|
|
99 0.4621341277E-15
|
|
100 -0.2377236482E-01
|
|
101 -0.4022280099E-15
|
|
102 0.6036369221E-15
|
|
103 0.4821542062E-15
|
|
104 -0.8036135555E-17
|
|
105 0.2377236482E-01
|
|
106 -0.5374630553E-15
|
|
107 0.1396917288E-15
|
|
108 0.9486133734E-15
|
|
109 -0.1385320438E-15
|
|
110 0.2377236482E-01
|
|
Sym= 1
|
|
Ene= 0.808863983124479
|
|
Spin= Alpha
|
|
Occup= 4.761679116876550E-003
|
|
1 -0.3432241327E-11
|
|
2 -0.1336704107E-10
|
|
3 0.2409500977E-10
|
|
4 -0.2562914421E-11
|
|
5 0.3721785315E+00
|
|
6 0.1683053305E-17
|
|
7 0.9502316597E-11
|
|
8 -0.5714764904E+00
|
|
9 0.2517821226E-15
|
|
10 -0.2537448273E-12
|
|
11 0.3158571610E-11
|
|
12 -0.2904826853E-11
|
|
13 0.3236877045E+00
|
|
14 -0.1644869989E-15
|
|
15 -0.2399996920E-15
|
|
16 0.1329496374E-11
|
|
17 0.5640285927E-11
|
|
18 -0.2650608784E-11
|
|
19 -0.2890340887E-11
|
|
20 -0.3721785315E+00
|
|
21 -0.2810383809E-15
|
|
22 0.5614268013E-11
|
|
23 0.5714764904E+00
|
|
24 0.1763202063E-15
|
|
25 -0.1731224711E-12
|
|
26 -0.1516123646E-11
|
|
27 0.1689246046E-11
|
|
28 0.3236877045E+00
|
|
29 0.4919694075E-15
|
|
30 0.1901085021E-15
|
|
31 0.4395656054E-01
|
|
32 0.1617055182E+00
|
|
33 -0.1209308131E+00
|
|
34 -0.4444553170E+00
|
|
35 0.1633239148E+00
|
|
36 -0.4208696316E-15
|
|
37 0.4118072623E+00
|
|
38 -0.2199998800E+00
|
|
39 0.4596622590E-15
|
|
40 -0.1205972188E+00
|
|
41 0.2001877892E+00
|
|
42 -0.7959050645E-01
|
|
43 -0.2082328665E-01
|
|
44 -0.1462423880E-15
|
|
45 0.2462457864E-15
|
|
46 -0.4395656054E-01
|
|
47 -0.1617055182E+00
|
|
48 0.1209308131E+00
|
|
49 0.4444553170E+00
|
|
50 0.1633239148E+00
|
|
51 -0.7664601291E-16
|
|
52 -0.4118072623E+00
|
|
53 -0.2199998800E+00
|
|
54 0.1311901620E-15
|
|
55 0.1205972188E+00
|
|
56 -0.2001877892E+00
|
|
57 0.7959050644E-01
|
|
58 -0.2082328665E-01
|
|
59 0.2462604351E-16
|
|
60 0.1014938570E-15
|
|
61 -0.4395656054E-01
|
|
62 -0.1617055182E+00
|
|
63 0.1209308131E+00
|
|
64 -0.4444553170E+00
|
|
65 -0.1633239148E+00
|
|
66 0.2321072276E-15
|
|
67 0.4118072623E+00
|
|
68 0.2199998800E+00
|
|
69 -0.3676296697E-15
|
|
70 0.1205972188E+00
|
|
71 -0.2001877892E+00
|
|
72 0.7959050645E-01
|
|
73 -0.2082328665E-01
|
|
74 -0.1161512705E-15
|
|
75 0.2681587766E-15
|
|
76 0.4395656054E-01
|
|
77 0.1617055182E+00
|
|
78 -0.1209308131E+00
|
|
79 0.4444553170E+00
|
|
80 -0.1633239148E+00
|
|
81 0.9630277066E-16
|
|
82 -0.4118072623E+00
|
|
83 0.2199998800E+00
|
|
84 -0.1894193620E-15
|
|
85 -0.1205972188E+00
|
|
86 0.2001877892E+00
|
|
87 -0.7959050644E-01
|
|
88 -0.2082328665E-01
|
|
89 -0.4206496931E-16
|
|
90 -0.1905152388E-15
|
|
91 0.7564798321E-01
|
|
92 -0.2368406510E-02
|
|
93 0.4860997931E-01
|
|
94 -0.9170162920E-02
|
|
95 -0.2261174070E-15
|
|
96 -0.7564798321E-01
|
|
97 0.2368406509E-02
|
|
98 -0.4860997931E-01
|
|
99 -0.9170162920E-02
|
|
100 -0.1795904115E-15
|
|
101 -0.7564798321E-01
|
|
102 0.2368406508E-02
|
|
103 0.4860997931E-01
|
|
104 0.9170162920E-02
|
|
105 -0.6292185544E-16
|
|
106 0.7564798321E-01
|
|
107 -0.2368406511E-02
|
|
108 -0.4860997931E-01
|
|
109 0.9170162920E-02
|
|
110 0.5418314826E-16
|
|
Sym= 1
|
|
Ene= 1.20328074861466
|
|
Spin= Alpha
|
|
Occup= 4.319479849230870E-003
|
|
1 -0.2910926251E-01
|
|
2 -0.1003088622E+00
|
|
3 -0.2050688807E-01
|
|
4 -0.2071379309E+00
|
|
5 -0.1193349507E-11
|
|
6 -0.3825464169E-16
|
|
7 0.5424238472E+00
|
|
8 -0.1673861072E-11
|
|
9 -0.8272078674E-15
|
|
10 -0.3460301371E+00
|
|
11 -0.2950761024E-01
|
|
12 0.3755377474E+00
|
|
13 0.1180933150E-11
|
|
14 -0.4614824582E-15
|
|
15 0.1190876968E-16
|
|
16 0.2910926251E-01
|
|
17 0.1003088622E+00
|
|
18 0.2050688807E-01
|
|
19 -0.2071379309E+00
|
|
20 0.2393446869E-11
|
|
21 -0.5473827350E-15
|
|
22 0.5424238472E+00
|
|
23 -0.1154045338E-10
|
|
24 0.9773237868E-15
|
|
25 0.3460301371E+00
|
|
26 0.2950761024E-01
|
|
27 -0.3755377474E+00
|
|
28 0.2191040305E-11
|
|
29 0.2309018933E-15
|
|
30 -0.4034423902E-16
|
|
31 -0.1495348195E+00
|
|
32 -0.6852699236E+00
|
|
33 0.7136049753E+00
|
|
34 0.1024729764E+00
|
|
35 0.4649678804E-01
|
|
36 0.1560769063E-15
|
|
37 -0.9593145225E-01
|
|
38 -0.1598900422E+00
|
|
39 0.2203922611E-15
|
|
40 0.2372496915E-01
|
|
41 -0.1896703260E+00
|
|
42 0.1659453150E+00
|
|
43 0.7575611841E-01
|
|
44 -0.3460902895E-16
|
|
45 -0.4372802702E-15
|
|
46 -0.1495348195E+00
|
|
47 -0.6852699235E+00
|
|
48 0.7136049753E+00
|
|
49 0.1024729764E+00
|
|
50 -0.4649678804E-01
|
|
51 0.1749273546E-15
|
|
52 -0.9593145224E-01
|
|
53 0.1598900422E+00
|
|
54 0.2119009481E-15
|
|
55 0.2372496915E-01
|
|
56 -0.1896703260E+00
|
|
57 0.1659453150E+00
|
|
58 -0.7575611841E-01
|
|
59 -0.1738075358E-15
|
|
60 -0.7458990358E-16
|
|
61 0.1495348195E+00
|
|
62 0.6852699236E+00
|
|
63 -0.7136049753E+00
|
|
64 0.1024729764E+00
|
|
65 -0.4649678804E-01
|
|
66 0.4777443255E-15
|
|
67 -0.9593145224E-01
|
|
68 0.1598900422E+00
|
|
69 -0.8462308842E-15
|
|
70 -0.2372496915E-01
|
|
71 0.1896703260E+00
|
|
72 -0.1659453150E+00
|
|
73 0.7575611841E-01
|
|
74 0.2182901869E-16
|
|
75 -0.1936082534E-15
|
|
76 0.1495348195E+00
|
|
77 0.6852699235E+00
|
|
78 -0.7136049753E+00
|
|
79 0.1024729764E+00
|
|
80 0.4649678804E-01
|
|
81 -0.1655578732E-15
|
|
82 -0.9593145225E-01
|
|
83 -0.1598900422E+00
|
|
84 0.2452178899E-15
|
|
85 -0.2372496915E-01
|
|
86 0.1896703260E+00
|
|
87 -0.1659453150E+00
|
|
88 -0.7575611841E-01
|
|
89 -0.2336610949E-15
|
|
90 0.1686446802E-15
|
|
91 0.9243166871E-01
|
|
92 0.4018650269E-01
|
|
93 -0.1550083199E-02
|
|
94 0.7124156190E-02
|
|
95 0.1431085348E-15
|
|
96 0.9243166871E-01
|
|
97 0.4018650270E-01
|
|
98 -0.1550083199E-02
|
|
99 -0.7124156189E-02
|
|
100 -0.4474951889E-16
|
|
101 -0.9243166871E-01
|
|
102 -0.4018650269E-01
|
|
103 -0.1550083200E-02
|
|
104 -0.7124156189E-02
|
|
105 -0.1095650000E-15
|
|
106 -0.9243166871E-01
|
|
107 -0.4018650269E-01
|
|
108 -0.1550083199E-02
|
|
109 0.7124156190E-02
|
|
110 -0.1618322718E-15
|
|
Sym= 1
|
|
Ene= 1.13834804509852
|
|
Spin= Alpha
|
|
Occup= 4.276437866596840E-003
|
|
1 -0.6974866244E-01
|
|
2 -0.4090750555E+00
|
|
3 0.1002812571E+00
|
|
4 -0.3393437457E-01
|
|
5 -0.6680452571E-13
|
|
6 -0.4891503108E-15
|
|
7 -0.5328391605E+00
|
|
8 -0.1338995264E-11
|
|
9 0.5466361996E-15
|
|
10 0.2498607357E+00
|
|
11 0.2987082619E-01
|
|
12 -0.2797316634E+00
|
|
13 -0.3176050078E-12
|
|
14 -0.6553625598E-15
|
|
15 0.7995575395E-16
|
|
16 -0.6974866244E-01
|
|
17 -0.4090750555E+00
|
|
18 0.1002812571E+00
|
|
19 0.3393437457E-01
|
|
20 0.7363621358E-13
|
|
21 -0.5487627453E-15
|
|
22 0.5328391605E+00
|
|
23 0.1241537700E-11
|
|
24 0.6940195068E-15
|
|
25 0.2498607357E+00
|
|
26 0.2987082619E-01
|
|
27 -0.2797316634E+00
|
|
28 -0.2787531737E-12
|
|
29 0.1520076401E-15
|
|
30 0.7643476591E-15
|
|
31 0.4972115896E-01
|
|
32 0.2471301291E+00
|
|
33 -0.4535191495E-01
|
|
34 -0.2011278219E+00
|
|
35 -0.3568634314E+00
|
|
36 0.7439398783E-15
|
|
37 0.3282969239E+00
|
|
38 0.2250693127E+00
|
|
39 -0.1274686241E-14
|
|
40 -0.1539237880E+00
|
|
41 0.2572473542E+00
|
|
42 -0.1033235662E+00
|
|
43 0.1190087642E+00
|
|
44 0.4103376538E-15
|
|
45 0.2762916095E-15
|
|
46 0.4972115896E-01
|
|
47 0.2471301291E+00
|
|
48 -0.4535191495E-01
|
|
49 -0.2011278219E+00
|
|
50 0.3568634314E+00
|
|
51 -0.9226087829E-15
|
|
52 0.3282969239E+00
|
|
53 -0.2250693127E+00
|
|
54 0.1120368686E-14
|
|
55 -0.1539237880E+00
|
|
56 0.2572473542E+00
|
|
57 -0.1033235662E+00
|
|
58 -0.1190087642E+00
|
|
59 0.7595335834E-15
|
|
60 -0.7403166418E-15
|
|
61 0.4972115896E-01
|
|
62 0.2471301291E+00
|
|
63 -0.4535191495E-01
|
|
64 0.2011278219E+00
|
|
65 -0.3568634314E+00
|
|
66 -0.8116922427E-15
|
|
67 -0.3282969239E+00
|
|
68 0.2250693127E+00
|
|
69 0.1248471987E-14
|
|
70 -0.1539237880E+00
|
|
71 0.2572473542E+00
|
|
72 -0.1033235662E+00
|
|
73 -0.1190087642E+00
|
|
74 0.2282549729E-15
|
|
75 0.5512822526E-16
|
|
76 0.4972115896E-01
|
|
77 0.2471301291E+00
|
|
78 -0.4535191495E-01
|
|
79 0.2011278219E+00
|
|
80 0.3568634314E+00
|
|
81 0.5903115963E-15
|
|
82 -0.3282969239E+00
|
|
83 -0.2250693127E+00
|
|
84 -0.3618180068E-15
|
|
85 -0.1539237880E+00
|
|
86 0.2572473542E+00
|
|
87 -0.1033235662E+00
|
|
88 0.1190087642E+00
|
|
89 0.1011336396E-14
|
|
90 -0.4568724298E-17
|
|
91 -0.1196972038E+00
|
|
92 0.6156812036E-01
|
|
93 0.3009490547E-01
|
|
94 0.5739840016E-01
|
|
95 0.5884819133E-15
|
|
96 -0.1196972038E+00
|
|
97 0.6156812036E-01
|
|
98 0.3009490547E-01
|
|
99 -0.5739840016E-01
|
|
100 -0.3422950213E-15
|
|
101 -0.1196972038E+00
|
|
102 0.6156812036E-01
|
|
103 -0.3009490547E-01
|
|
104 0.5739840016E-01
|
|
105 -0.5054768573E-15
|
|
106 -0.1196972038E+00
|
|
107 0.6156812036E-01
|
|
108 -0.3009490547E-01
|
|
109 -0.5739840016E-01
|
|
110 -0.6458536703E-16
|
|
Sym= 1
|
|
Ene= 0.682328500407790
|
|
Spin= Alpha
|
|
Occup= 3.919639380703200E-003
|
|
1 -0.8770033685E-15
|
|
2 0.2843492199E-15
|
|
3 0.2222291447E-15
|
|
4 -0.1233163595E-14
|
|
5 -0.9399598774E-15
|
|
6 0.5571051934E+00
|
|
7 0.7175893234E-15
|
|
8 -0.1321272758E-14
|
|
9 -0.5291697162E+00
|
|
10 0.3632383770E-15
|
|
11 -0.2964852219E-15
|
|
12 -0.6675316294E-16
|
|
13 -0.4715799324E-15
|
|
14 -0.3742521756E+00
|
|
15 -0.1007817612E-14
|
|
16 0.5849117828E-15
|
|
17 0.2238171140E-14
|
|
18 -0.4232290904E-14
|
|
19 -0.1435916308E-15
|
|
20 -0.2031684540E-15
|
|
21 -0.5571051934E+00
|
|
22 0.3776543336E-15
|
|
23 0.4767803945E-16
|
|
24 0.5291697162E+00
|
|
25 -0.2610056763E-15
|
|
26 -0.3529717308E-15
|
|
27 0.6139773993E-15
|
|
28 0.1453792051E-15
|
|
29 -0.3742521756E+00
|
|
30 -0.1323468868E-14
|
|
31 -0.1152204694E-14
|
|
32 -0.2241933564E-14
|
|
33 0.5321338926E-14
|
|
34 -0.1346505246E-14
|
|
35 -0.9891195552E-15
|
|
36 0.2582583169E+00
|
|
37 0.2702756954E-14
|
|
38 -0.1597225915E-14
|
|
39 -0.2474794213E+00
|
|
40 -0.6740730260E-15
|
|
41 0.1898188199E-15
|
|
42 0.4842542795E-15
|
|
43 0.1851971310E-14
|
|
44 -0.5284611588E-01
|
|
45 0.2483054530E+00
|
|
46 0.3463176098E-15
|
|
47 -0.9940344755E-15
|
|
48 -0.2999176770E-14
|
|
49 -0.1182396444E-14
|
|
50 -0.9068255540E-15
|
|
51 0.2582583169E+00
|
|
52 0.9854803051E-15
|
|
53 -0.9795886325E-15
|
|
54 -0.2474794213E+00
|
|
55 -0.2525594503E-15
|
|
56 -0.3263387554E-15
|
|
57 0.5788981972E-15
|
|
58 0.1901059327E-15
|
|
59 -0.5284611588E-01
|
|
60 -0.2483054530E+00
|
|
61 0.9314498116E-15
|
|
62 0.1914936784E-14
|
|
63 -0.2545218380E-14
|
|
64 -0.1037149064E-14
|
|
65 -0.1498512218E-14
|
|
66 -0.2582583169E+00
|
|
67 0.3397596166E-14
|
|
68 0.2908057441E-14
|
|
69 0.2474794213E+00
|
|
70 0.4438837263E-15
|
|
71 -0.7772155110E-16
|
|
72 -0.3661622486E-15
|
|
73 0.2663098389E-15
|
|
74 -0.5284611588E-01
|
|
75 -0.2483054530E+00
|
|
76 -0.2574293874E-15
|
|
77 -0.5684704542E-15
|
|
78 0.4239012607E-14
|
|
79 0.7709377043E-16
|
|
80 0.2275511213E-15
|
|
81 -0.2582583169E+00
|
|
82 -0.7663129990E-15
|
|
83 0.9284237810E-15
|
|
84 0.2474794213E+00
|
|
85 0.1367662184E-14
|
|
86 -0.2299598759E-15
|
|
87 -0.1137702299E-14
|
|
88 -0.8657743233E-15
|
|
89 -0.5284611588E-01
|
|
90 0.2483054530E+00
|
|
91 0.2746594871E-14
|
|
92 -0.3895770064E-15
|
|
93 0.1294559039E-15
|
|
94 -0.1079210406E-14
|
|
95 0.7184109428E-01
|
|
96 0.4287282922E-15
|
|
97 -0.6448386860E-15
|
|
98 0.5755586923E-15
|
|
99 0.2899174891E-15
|
|
100 0.7184109428E-01
|
|
101 -0.7600675789E-15
|
|
102 -0.7796409715E-15
|
|
103 0.6305215818E-15
|
|
104 -0.7607449670E-16
|
|
105 -0.7184109428E-01
|
|
106 0.6730021435E-15
|
|
107 -0.8625977840E-15
|
|
108 0.2744508990E-15
|
|
109 0.1272248253E-15
|
|
110 -0.7184109428E-01
|
|
Sym= 1
|
|
Ene= 0.529165560649699
|
|
Spin= Alpha
|
|
Occup= 3.856710370996170E-003
|
|
1 0.3979641703E-15
|
|
2 0.1122176743E-14
|
|
3 -0.2270425212E-14
|
|
4 0.8014560028E-15
|
|
5 -0.8440467003E-15
|
|
6 -0.1486123583E+00
|
|
7 -0.7553740135E-15
|
|
8 0.1407023456E-14
|
|
9 0.7732870107E-02
|
|
10 0.1345287721E-15
|
|
11 0.2415062934E-15
|
|
12 -0.3760353889E-15
|
|
13 -0.1022167390E-15
|
|
14 0.2667337711E+00
|
|
15 0.5352602521E-14
|
|
16 -0.3267076794E-15
|
|
17 -0.1727614328E-14
|
|
18 0.5323501214E-14
|
|
19 0.2294749987E-16
|
|
20 -0.7853619610E-15
|
|
21 -0.1486123583E+00
|
|
22 -0.2233179295E-14
|
|
23 0.1460899473E-14
|
|
24 0.7732870107E-02
|
|
25 0.2438539334E-15
|
|
26 0.2373524861E-15
|
|
27 -0.4812067429E-15
|
|
28 -0.2329180177E-15
|
|
29 -0.2667337711E+00
|
|
30 -0.4784693742E-14
|
|
31 0.1861065945E-15
|
|
32 -0.9733200372E-15
|
|
33 0.6391834827E-14
|
|
34 0.5193044717E-15
|
|
35 0.1951866586E-14
|
|
36 0.3542135952E+00
|
|
37 0.1716233243E-14
|
|
38 -0.2072509050E-14
|
|
39 -0.2846890892E+00
|
|
40 -0.7259995101E-17
|
|
41 0.3378877322E-15
|
|
42 -0.3306277684E-15
|
|
43 -0.5598564552E-15
|
|
44 -0.3424226902E+00
|
|
45 -0.5529141649E-01
|
|
46 0.7839523068E-15
|
|
47 0.1304494359E-15
|
|
48 0.4209520409E-15
|
|
49 0.1091416732E-14
|
|
50 -0.7780949812E-15
|
|
51 0.3542135952E+00
|
|
52 -0.1490358652E-14
|
|
53 0.1199304915E-14
|
|
54 -0.2846890892E+00
|
|
55 0.2991927052E-15
|
|
56 -0.9605295589E-15
|
|
57 0.6613368523E-15
|
|
58 0.5528928065E-15
|
|
59 -0.3424226902E+00
|
|
60 0.5529141649E-01
|
|
61 -0.8805088118E-15
|
|
62 -0.2546027170E-14
|
|
63 -0.4729289566E-14
|
|
64 -0.2472032893E-15
|
|
65 -0.5617913892E-15
|
|
66 0.3542135952E+00
|
|
67 0.2721840755E-14
|
|
68 0.1983912378E-14
|
|
69 -0.2846890892E+00
|
|
70 -0.2693553456E-15
|
|
71 -0.7787791757E-15
|
|
72 0.1048134553E-14
|
|
73 -0.6176028861E-15
|
|
74 0.3424226902E+00
|
|
75 -0.5529141649E-01
|
|
76 0.1094696736E-16
|
|
77 0.4150663649E-15
|
|
78 -0.1133143649E-14
|
|
79 -0.3863653812E-15
|
|
80 -0.1035603556E-14
|
|
81 0.3542135952E+00
|
|
82 0.3305367628E-15
|
|
83 -0.4083158052E-15
|
|
84 -0.2846890892E+00
|
|
85 0.8054974612E-16
|
|
86 -0.4498617689E-15
|
|
87 0.3693120242E-15
|
|
88 -0.1187487906E-15
|
|
89 0.3424226902E+00
|
|
90 0.5529141649E-01
|
|
91 -0.2165852185E-14
|
|
92 0.7603013697E-15
|
|
93 -0.3843500892E-15
|
|
94 -0.6708089929E-16
|
|
95 0.6343594160E-01
|
|
96 0.1172265037E-14
|
|
97 -0.1025076546E-14
|
|
98 0.4682750036E-15
|
|
99 0.8031619999E-15
|
|
100 0.6343594160E-01
|
|
101 0.1823458496E-14
|
|
102 -0.1534205365E-14
|
|
103 -0.1271788817E-14
|
|
104 -0.4092746212E-15
|
|
105 0.6343594160E-01
|
|
106 0.7596267534E-15
|
|
107 -0.6391528483E-15
|
|
108 -0.1851728600E-15
|
|
109 0.8920682958E-16
|
|
110 0.6343594160E-01
|
|
Sym= 1
|
|
Ene= 0.546012264874111
|
|
Spin= Alpha
|
|
Occup= 3.825503229569040E-003
|
|
1 -0.7189643724E-15
|
|
2 0.1398321139E-14
|
|
3 -0.1078550455E-14
|
|
4 0.7758355108E-15
|
|
5 -0.6662527325E-15
|
|
6 0.9921415431E-15
|
|
7 0.1507513718E-14
|
|
8 -0.5954762185E-15
|
|
9 0.2051162721E-15
|
|
10 0.5927041003E-15
|
|
11 -0.4192274150E-15
|
|
12 -0.1734766912E-15
|
|
13 -0.2512699542E-15
|
|
14 0.2216207500E-14
|
|
15 -0.4017612371E+00
|
|
16 -0.1000322878E-14
|
|
17 0.5157191229E-15
|
|
18 -0.3890933197E-14
|
|
19 0.1965470119E-15
|
|
20 0.8871742641E-15
|
|
21 -0.1666921869E-14
|
|
22 0.7651187992E-15
|
|
23 0.2201665200E-15
|
|
24 -0.1379041437E-14
|
|
25 0.3573590967E-15
|
|
26 -0.7266155222E-15
|
|
27 0.3692564195E-15
|
|
28 -0.1071340622E-15
|
|
29 -0.3904648462E-14
|
|
30 0.4017612371E+00
|
|
31 -0.9452278911E-15
|
|
32 -0.2005922365E-14
|
|
33 0.5161270906E-14
|
|
34 -0.9851394587E-15
|
|
35 -0.1544234331E-15
|
|
36 0.1165649028E+00
|
|
37 -0.1073422358E-14
|
|
38 -0.8118649594E-15
|
|
39 -0.6358900194E-02
|
|
40 0.1207382249E-14
|
|
41 -0.1202819482E-14
|
|
42 -0.4562721497E-17
|
|
43 -0.8872308186E-15
|
|
44 0.8384291341E-01
|
|
45 0.2931357494E+00
|
|
46 0.3395699225E-15
|
|
47 -0.2809233608E-15
|
|
48 -0.3493830588E-14
|
|
49 0.1088484498E-14
|
|
50 0.4647389802E-15
|
|
51 -0.1165649028E+00
|
|
52 -0.4500770817E-14
|
|
53 -0.2899114114E-14
|
|
54 0.6358900194E-02
|
|
55 0.8830720840E-15
|
|
56 -0.1445000775E-14
|
|
57 0.5619288036E-15
|
|
58 0.1147234426E-14
|
|
59 -0.8384291341E-01
|
|
60 0.2931357494E+00
|
|
61 -0.3064385070E-15
|
|
62 -0.1514806137E-14
|
|
63 0.3131197374E-14
|
|
64 0.8167350151E-15
|
|
65 -0.5462072828E-15
|
|
66 -0.1165649028E+00
|
|
67 0.5111876088E-15
|
|
68 0.2366081897E-14
|
|
69 0.6358900194E-02
|
|
70 -0.9228972109E-15
|
|
71 0.8365747340E-15
|
|
72 0.8632243150E-16
|
|
73 -0.5177836289E-15
|
|
74 0.8384291341E-01
|
|
75 -0.2931357494E+00
|
|
76 -0.4904256545E-15
|
|
77 -0.7373634226E-15
|
|
78 0.7642977706E-14
|
|
79 0.1456895670E-14
|
|
80 0.2904109998E-15
|
|
81 0.1165649028E+00
|
|
82 -0.1848992649E-14
|
|
83 0.2162824786E-14
|
|
84 -0.6358900194E-02
|
|
85 0.3523983907E-15
|
|
86 0.2126251175E-15
|
|
87 -0.5650236212E-15
|
|
88 0.1926202078E-14
|
|
89 -0.8384291341E-01
|
|
90 -0.2931357494E+00
|
|
91 -0.2746470912E-14
|
|
92 -0.1161366126E-15
|
|
93 -0.9756856576E-15
|
|
94 0.4500998278E-15
|
|
95 0.1072182953E+00
|
|
96 0.1854494093E-17
|
|
97 -0.2373492679E-14
|
|
98 -0.3577097122E-15
|
|
99 -0.2847628137E-15
|
|
100 -0.1072182953E+00
|
|
101 0.6923373190E-15
|
|
102 -0.1733414702E-14
|
|
103 0.5374075568E-16
|
|
104 -0.1615410582E-15
|
|
105 -0.1072182953E+00
|
|
106 0.1906923120E-14
|
|
107 -0.1570285453E-14
|
|
108 0.5229909804E-16
|
|
109 0.2080286350E-15
|
|
110 0.1072182953E+00
|
|
Sym= 1
|
|
Ene= 1.43271372668294
|
|
Spin= Alpha
|
|
Occup= 3.642054076621350E-003
|
|
1 0.1535812016E+00
|
|
2 0.7347002631E+00
|
|
3 -0.6808361764E+00
|
|
4 0.3001031967E+00
|
|
5 0.8730878245E-13
|
|
6 0.1827691048E-15
|
|
7 -0.3208105133E+00
|
|
8 0.4502837481E-11
|
|
9 -0.9674951745E-15
|
|
10 -0.2570792817E+00
|
|
11 0.3934183523E+00
|
|
12 -0.1363390706E+00
|
|
13 -0.2656996656E-12
|
|
14 -0.5752179672E-15
|
|
15 0.1643008027E-15
|
|
16 -0.1535812016E+00
|
|
17 -0.7347002631E+00
|
|
18 0.6808361764E+00
|
|
19 0.3001031967E+00
|
|
20 -0.1484125267E-11
|
|
21 -0.1774783443E-15
|
|
22 -0.3208105133E+00
|
|
23 0.8974930159E-11
|
|
24 0.1587171947E-15
|
|
25 0.2570792817E+00
|
|
26 -0.3934183523E+00
|
|
27 0.1363390706E+00
|
|
28 -0.1194007620E-11
|
|
29 0.1912563771E-15
|
|
30 0.1775700611E-16
|
|
31 0.9500668587E-01
|
|
32 0.4469496742E+00
|
|
33 -0.2563933045E+00
|
|
34 0.5842379164E+00
|
|
35 -0.6321983716E-01
|
|
36 0.1603271267E-16
|
|
37 -0.3579054559E+00
|
|
38 0.3658918896E+00
|
|
39 0.9307861905E-15
|
|
40 0.1740561944E+00
|
|
41 -0.1413575885E+00
|
|
42 -0.3269861026E-01
|
|
43 0.2073694957E+00
|
|
44 -0.4271575574E-15
|
|
45 0.1580136702E-15
|
|
46 0.9500668587E-01
|
|
47 0.4469496742E+00
|
|
48 -0.2563933045E+00
|
|
49 0.5842379164E+00
|
|
50 0.6321983716E-01
|
|
51 0.4714209806E-15
|
|
52 -0.3579054559E+00
|
|
53 -0.3658918896E+00
|
|
54 -0.6729142254E-15
|
|
55 0.1740561944E+00
|
|
56 -0.1413575885E+00
|
|
57 -0.3269861026E-01
|
|
58 -0.2073694957E+00
|
|
59 -0.6643152401E-15
|
|
60 0.3030715933E-15
|
|
61 -0.9500668587E-01
|
|
62 -0.4469496742E+00
|
|
63 0.2563933045E+00
|
|
64 0.5842379164E+00
|
|
65 0.6321983716E-01
|
|
66 0.1318004321E-14
|
|
67 -0.3579054559E+00
|
|
68 -0.3658918896E+00
|
|
69 -0.1862961423E-14
|
|
70 -0.1740561944E+00
|
|
71 0.1413575885E+00
|
|
72 0.3269861026E-01
|
|
73 0.2073694957E+00
|
|
74 0.5986845440E-16
|
|
75 -0.1241144645E-15
|
|
76 -0.9500668587E-01
|
|
77 -0.4469496742E+00
|
|
78 0.2563933045E+00
|
|
79 0.5842379164E+00
|
|
80 -0.6321983716E-01
|
|
81 0.3629520751E-15
|
|
82 -0.3579054559E+00
|
|
83 0.3658918896E+00
|
|
84 0.5155390703E-15
|
|
85 -0.1740561944E+00
|
|
86 0.1413575885E+00
|
|
87 0.3269861026E-01
|
|
88 -0.2073694957E+00
|
|
89 -0.3153464586E-15
|
|
90 -0.1250690039E-15
|
|
91 -0.8690282842E-02
|
|
92 -0.2956842365E-01
|
|
93 0.1356590491E-01
|
|
94 0.2911529399E-01
|
|
95 -0.2561800594E-15
|
|
96 -0.8690282845E-02
|
|
97 -0.2956842366E-01
|
|
98 0.1356590492E-01
|
|
99 -0.2911529399E-01
|
|
100 0.1776914602E-15
|
|
101 0.8690282844E-02
|
|
102 0.2956842366E-01
|
|
103 0.1356590492E-01
|
|
104 -0.2911529399E-01
|
|
105 0.6098849663E-15
|
|
106 0.8690282842E-02
|
|
107 0.2956842365E-01
|
|
108 0.1356590491E-01
|
|
109 0.2911529399E-01
|
|
110 -0.3505313279E-15
|
|
Sym= 1
|
|
Ene= 0.994168517731328
|
|
Spin= Alpha
|
|
Occup= 3.253616596932300E-003
|
|
1 0.3768101924E-12
|
|
2 0.1416393591E-11
|
|
3 -0.4217234794E-11
|
|
4 0.3864322691E-13
|
|
5 0.6139031449E+00
|
|
6 0.1685044227E-14
|
|
7 -0.8459159774E-12
|
|
8 -0.2417985817E+00
|
|
9 -0.2076068071E-14
|
|
10 0.4358289092E-13
|
|
11 -0.4705853997E-13
|
|
12 0.3475645198E-14
|
|
13 -0.8649677696E-01
|
|
14 -0.9156165829E-16
|
|
15 -0.5560581959E-15
|
|
16 -0.3865908597E-12
|
|
17 -0.1447021146E-11
|
|
18 0.4346451005E-11
|
|
19 0.3270379503E-13
|
|
20 0.6139031449E+00
|
|
21 0.1404993694E-14
|
|
22 -0.8360055760E-12
|
|
23 -0.2417985817E+00
|
|
24 -0.3062654654E-14
|
|
25 -0.6980515863E-13
|
|
26 0.7029933382E-13
|
|
27 -0.4941790491E-15
|
|
28 0.8649677696E-01
|
|
29 0.3227009958E-15
|
|
30 -0.3823749906E-15
|
|
31 -0.1243679878E+00
|
|
32 -0.5878800043E+00
|
|
33 0.5454865184E+00
|
|
34 0.4602727127E-01
|
|
35 0.3390949589E+00
|
|
36 -0.2117874291E-15
|
|
37 0.2753001672E+00
|
|
38 -0.5025600958E+00
|
|
39 0.3820336950E-15
|
|
40 -0.2033698881E+00
|
|
41 0.1195509478E-01
|
|
42 0.1914147933E+00
|
|
43 -0.3182666884E+00
|
|
44 -0.2432471604E-15
|
|
45 0.7209642183E-15
|
|
46 0.1243679878E+00
|
|
47 0.5878800043E+00
|
|
48 -0.5454865184E+00
|
|
49 -0.4602727127E-01
|
|
50 0.3390949589E+00
|
|
51 0.5562076869E-15
|
|
52 -0.2753001672E+00
|
|
53 -0.5025600958E+00
|
|
54 -0.1134468799E-14
|
|
55 0.2033698881E+00
|
|
56 -0.1195509478E-01
|
|
57 -0.1914147933E+00
|
|
58 -0.3182666884E+00
|
|
59 -0.7616305242E-15
|
|
60 0.5252144378E-16
|
|
61 -0.1243679878E+00
|
|
62 -0.5878800043E+00
|
|
63 0.5454865184E+00
|
|
64 -0.4602727127E-01
|
|
65 0.3390949589E+00
|
|
66 0.2042670944E-14
|
|
67 -0.2753001672E+00
|
|
68 -0.5025600958E+00
|
|
69 -0.1395119039E-14
|
|
70 -0.2033698881E+00
|
|
71 0.1195509478E-01
|
|
72 0.1914147933E+00
|
|
73 0.3182666884E+00
|
|
74 0.8249020275E-15
|
|
75 -0.8507159744E-15
|
|
76 0.1243679878E+00
|
|
77 0.5878800043E+00
|
|
78 -0.5454865184E+00
|
|
79 0.4602727127E-01
|
|
80 0.3390949589E+00
|
|
81 -0.1062162113E-14
|
|
82 0.2753001672E+00
|
|
83 -0.5025600958E+00
|
|
84 0.2495012858E-14
|
|
85 0.2033698881E+00
|
|
86 -0.1195509478E-01
|
|
87 -0.1914147933E+00
|
|
88 0.3182666884E+00
|
|
89 -0.2955259061E-17
|
|
90 0.1419675782E-14
|
|
91 0.1751045337E+00
|
|
92 -0.8621138070E-01
|
|
93 0.2921935148E-01
|
|
94 -0.3511195755E-01
|
|
95 -0.7131448339E-15
|
|
96 -0.1751045337E+00
|
|
97 0.8621138070E-01
|
|
98 -0.2921935148E-01
|
|
99 -0.3511195755E-01
|
|
100 0.2571578493E-15
|
|
101 0.1751045337E+00
|
|
102 -0.8621138070E-01
|
|
103 -0.2921935148E-01
|
|
104 -0.3511195755E-01
|
|
105 0.1185436694E-14
|
|
106 -0.1751045337E+00
|
|
107 0.8621138070E-01
|
|
108 0.2921935148E-01
|
|
109 -0.3511195755E-01
|
|
110 0.5183708630E-15
|
|
Sym= 1
|
|
Ene= 0.683282618073409
|
|
Spin= Alpha
|
|
Occup= 2.906927577528630E-003
|
|
1 -0.6222894635E-15
|
|
2 0.3414822697E-15
|
|
3 -0.9305685196E-15
|
|
4 0.3698764043E-15
|
|
5 0.1707568258E-15
|
|
6 0.1910551852E-14
|
|
7 -0.1173865376E-14
|
|
8 0.5896979319E-16
|
|
9 -0.5409721624E-14
|
|
10 0.2509522151E-16
|
|
11 -0.5665597458E-16
|
|
12 0.3156072688E-16
|
|
13 0.2612848368E-15
|
|
14 -0.1239777575E-14
|
|
15 -0.9130975785E-01
|
|
16 -0.6866977723E-15
|
|
17 0.5887557577E-16
|
|
18 0.3328382849E-15
|
|
19 -0.1097673075E-15
|
|
20 -0.2711691238E-15
|
|
21 -0.1786291678E-16
|
|
22 -0.1046243500E-14
|
|
23 -0.3480408437E-15
|
|
24 0.3215475589E-14
|
|
25 0.3033035623E-15
|
|
26 -0.5544474281E-15
|
|
27 0.2511438396E-15
|
|
28 -0.2098935702E-16
|
|
29 0.3765600544E-16
|
|
30 -0.9130975785E-01
|
|
31 -0.9455883384E-15
|
|
32 0.1151957483E-14
|
|
33 0.2317068054E-14
|
|
34 0.4598026198E-15
|
|
35 -0.3422999452E-15
|
|
36 0.6037862818E+00
|
|
37 0.1123301037E-14
|
|
38 0.6299833841E-15
|
|
39 -0.6912356618E+00
|
|
40 0.9934924414E-15
|
|
41 -0.8156733351E-15
|
|
42 -0.1778191164E-15
|
|
43 -0.2882350478E-15
|
|
44 -0.1404778166E+00
|
|
45 0.2418922331E+00
|
|
46 -0.1267020670E-14
|
|
47 -0.1974045737E-14
|
|
48 0.6487777653E-14
|
|
49 -0.5186148931E-15
|
|
50 0.2257165262E-15
|
|
51 -0.6037862818E+00
|
|
52 0.3594346870E-14
|
|
53 0.2240812450E-14
|
|
54 0.6912356618E+00
|
|
55 0.1181883664E-15
|
|
56 0.3258916065E-15
|
|
57 -0.4440799741E-15
|
|
58 0.2141221220E-15
|
|
59 0.1404778166E+00
|
|
60 0.2418922331E+00
|
|
61 -0.6133630493E-15
|
|
62 0.1399348113E-14
|
|
63 -0.3443863103E-14
|
|
64 0.5577515640E-15
|
|
65 -0.7944241332E-15
|
|
66 0.6037862818E+00
|
|
67 0.2625284329E-14
|
|
68 0.1541454605E-14
|
|
69 -0.6912356618E+00
|
|
70 0.4849834320E-15
|
|
71 -0.2864487943E-15
|
|
72 -0.1985346276E-15
|
|
73 -0.5825624002E-15
|
|
74 0.1404778166E+00
|
|
75 0.2418922331E+00
|
|
76 -0.1595094953E-14
|
|
77 -0.2093445044E-14
|
|
78 -0.5893195387E-15
|
|
79 0.1013679257E-15
|
|
80 0.1282649802E-14
|
|
81 -0.6037862818E+00
|
|
82 0.2865823028E-14
|
|
83 -0.3258480061E-14
|
|
84 0.6912356618E+00
|
|
85 -0.1942207258E-15
|
|
86 0.1714377914E-15
|
|
87 0.2278293560E-16
|
|
88 -0.3217842530E-15
|
|
89 -0.1404778166E+00
|
|
90 0.2418922331E+00
|
|
91 0.1484262512E-14
|
|
92 -0.1909297240E-14
|
|
93 0.3380856224E-15
|
|
94 0.2738774088E-15
|
|
95 0.1017211558E+00
|
|
96 0.1453363417E-14
|
|
97 -0.3403925547E-15
|
|
98 -0.3051537371E-15
|
|
99 0.3439273395E-15
|
|
100 -0.1017211558E+00
|
|
101 0.4442613935E-15
|
|
102 -0.7248354720E-15
|
|
103 -0.1879484744E-15
|
|
104 0.2120642820E-15
|
|
105 0.1017211558E+00
|
|
106 0.3687561869E-15
|
|
107 -0.2372182434E-14
|
|
108 -0.2435028165E-15
|
|
109 -0.5534562251E-16
|
|
110 -0.1017211558E+00
|
|
Sym= 1
|
|
Ene= 0.799294394857240
|
|
Spin= Alpha
|
|
Occup= 2.665780676424260E-003
|
|
1 0.5289508198E-15
|
|
2 0.6335030375E-15
|
|
3 -0.1260846789E-14
|
|
4 0.3339754217E-15
|
|
5 -0.1934566166E-15
|
|
6 0.5981556720E+00
|
|
7 -0.1629390503E-14
|
|
8 -0.1030228206E-14
|
|
9 -0.8697006045E+00
|
|
10 -0.2664115563E-15
|
|
11 0.3314789879E-15
|
|
12 -0.6506772069E-16
|
|
13 0.3749715841E-15
|
|
14 0.4350810381E+00
|
|
15 -0.6509122683E-15
|
|
16 -0.3288990415E-16
|
|
17 -0.1002843973E-14
|
|
18 0.4654523759E-14
|
|
19 0.2407656695E-16
|
|
20 -0.5312634303E-15
|
|
21 0.5981556720E+00
|
|
22 -0.1687380692E-14
|
|
23 0.1562227646E-14
|
|
24 -0.8697006045E+00
|
|
25 0.2404313425E-15
|
|
26 0.1556244371E-15
|
|
27 -0.3960560687E-15
|
|
28 -0.2517755164E-15
|
|
29 -0.4350810381E+00
|
|
30 0.9434297600E-15
|
|
31 0.2495889553E-15
|
|
32 0.8858608156E-15
|
|
33 0.9716923783E-15
|
|
34 0.3251492293E-15
|
|
35 0.1131890321E-14
|
|
36 -0.3781936612E+00
|
|
37 0.2187733196E-15
|
|
38 -0.2222846658E-14
|
|
39 0.4804747595E+00
|
|
40 0.8807227544E-16
|
|
41 0.2763436104E-15
|
|
42 -0.3644157164E-15
|
|
43 -0.1940730697E-15
|
|
44 0.3180425003E-01
|
|
45 0.1201091500E+00
|
|
46 -0.9014986052E-15
|
|
47 -0.1915639706E-15
|
|
48 0.5722420000E-14
|
|
49 -0.6588509642E-15
|
|
50 -0.1564209763E-14
|
|
51 -0.3781936612E+00
|
|
52 0.5483551063E-14
|
|
53 0.8474609324E-15
|
|
54 0.4804747595E+00
|
|
55 -0.2069535517E-15
|
|
56 0.2449955074E-15
|
|
57 -0.3804188475E-16
|
|
58 0.5392365116E-15
|
|
59 0.3180425003E-01
|
|
60 -0.1201091500E+00
|
|
61 -0.4318918830E-15
|
|
62 -0.7513492693E-15
|
|
63 -0.4204612936E-14
|
|
64 -0.1306014316E-14
|
|
65 -0.8465321390E-16
|
|
66 -0.3781936612E+00
|
|
67 0.5918468760E-15
|
|
68 0.1577915543E-14
|
|
69 0.4804747595E+00
|
|
70 0.5990324583E-16
|
|
71 -0.8173971399E-15
|
|
72 0.7574937246E-15
|
|
73 -0.3037573161E-15
|
|
74 -0.3180425003E-01
|
|
75 0.1201091500E+00
|
|
76 -0.1218260397E-14
|
|
77 -0.9550188080E-15
|
|
78 -0.6431706733E-14
|
|
79 0.9621629436E-15
|
|
80 0.7931438516E-16
|
|
81 -0.3781936612E+00
|
|
82 0.2198102701E-14
|
|
83 0.1236396992E-15
|
|
84 0.4804747595E+00
|
|
85 0.6592125957E-16
|
|
86 -0.7889694144E-15
|
|
87 0.7230480838E-15
|
|
88 -0.1578730600E-15
|
|
89 -0.3180425003E-01
|
|
90 -0.1201091500E+00
|
|
91 0.2588361979E-15
|
|
92 0.1009487669E-14
|
|
93 -0.1572743797E-15
|
|
94 0.1037803402E-15
|
|
95 0.7009944275E-01
|
|
96 -0.2311304358E-14
|
|
97 0.1880181678E-14
|
|
98 -0.4819435490E-15
|
|
99 0.5401273019E-16
|
|
100 0.7009944275E-01
|
|
101 0.3086814067E-14
|
|
102 -0.2081615120E-14
|
|
103 -0.1443390113E-14
|
|
104 -0.1559105662E-14
|
|
105 0.7009944275E-01
|
|
106 0.2463963190E-14
|
|
107 -0.1656841942E-14
|
|
108 -0.1523141433E-14
|
|
109 0.1165814997E-14
|
|
110 0.7009944275E-01
|
|
Sym= 1
|
|
Ene= 0.743125971046595
|
|
Spin= Alpha
|
|
Occup= 2.524892229372380E-003
|
|
1 -0.7340444319E-15
|
|
2 -0.1498594045E-14
|
|
3 0.4800661248E-14
|
|
4 -0.2980589801E-15
|
|
5 0.1420248820E-14
|
|
6 0.4945340829E-14
|
|
7 0.2147940285E-14
|
|
8 -0.2574302290E-14
|
|
9 -0.9427183350E-14
|
|
10 0.3063372476E-15
|
|
11 0.4527704618E-16
|
|
12 -0.3516142906E-15
|
|
13 0.1600813168E-15
|
|
14 0.1945336637E-14
|
|
15 0.2404860902E+00
|
|
16 0.4267170343E-15
|
|
17 0.1186433675E-14
|
|
18 -0.3643290044E-14
|
|
19 0.6023747815E-16
|
|
20 -0.1655796631E-15
|
|
21 0.3701092202E-14
|
|
22 0.1714912421E-14
|
|
23 0.7616585081E-15
|
|
24 -0.6313210713E-14
|
|
25 -0.2490149123E-15
|
|
26 -0.3362458094E-15
|
|
27 0.5852607249E-15
|
|
28 -0.2292851827E-16
|
|
29 -0.2941128112E-14
|
|
30 -0.2404860902E+00
|
|
31 -0.1044724952E-15
|
|
32 -0.1353913497E-14
|
|
33 -0.4882856256E-14
|
|
34 -0.4805070687E-15
|
|
35 -0.1294651019E-15
|
|
36 -0.6163747304E+00
|
|
37 -0.2896934370E-14
|
|
38 -0.8244313657E-15
|
|
39 0.7136747148E+00
|
|
40 0.1909286429E-15
|
|
41 -0.1504772704E-14
|
|
42 0.1313844069E-14
|
|
43 -0.2224819542E-15
|
|
44 -0.2557528464E+00
|
|
45 0.1585924106E+00
|
|
46 -0.1134499683E-14
|
|
47 -0.1305526983E-14
|
|
48 -0.3511954701E-14
|
|
49 0.5567233025E-15
|
|
50 0.9974498089E-15
|
|
51 0.6163747304E+00
|
|
52 0.3249565198E-15
|
|
53 -0.2534050038E-14
|
|
54 -0.7136747148E+00
|
|
55 -0.8717779646E-16
|
|
56 0.3952494414E-16
|
|
57 0.4765291473E-16
|
|
58 -0.1116150080E-14
|
|
59 0.2557528464E+00
|
|
60 0.1585924106E+00
|
|
61 -0.4241037560E-16
|
|
62 0.1782420315E-15
|
|
63 0.6291583170E-14
|
|
64 -0.3976700702E-15
|
|
65 -0.1406994042E-14
|
|
66 0.6163747304E+00
|
|
67 -0.3529603658E-14
|
|
68 0.2046040690E-14
|
|
69 -0.7136747148E+00
|
|
70 0.1210746156E-14
|
|
71 -0.3272105401E-15
|
|
72 -0.8835356232E-15
|
|
73 -0.4976035617E-15
|
|
74 -0.2557528464E+00
|
|
75 -0.1585924106E+00
|
|
76 0.5203721035E-15
|
|
77 0.7904815097E-15
|
|
78 0.4380767689E-14
|
|
79 -0.1443704136E-14
|
|
80 0.8646512563E-15
|
|
81 -0.6163747304E+00
|
|
82 0.1618085898E-14
|
|
83 -0.2016403001E-15
|
|
84 0.7136747148E+00
|
|
85 -0.8840104437E-16
|
|
86 0.1352910664E-14
|
|
87 -0.1264509682E-14
|
|
88 -0.6684663032E-15
|
|
89 0.2557528464E+00
|
|
90 -0.1585924106E+00
|
|
91 0.2574024324E-14
|
|
92 -0.1750812221E-14
|
|
93 0.9299687589E-15
|
|
94 0.4731700372E-15
|
|
95 0.1334899957E+00
|
|
96 0.1935020541E-14
|
|
97 -0.8137469507E-15
|
|
98 0.8604376828E-16
|
|
99 0.4879624549E-15
|
|
100 -0.1334899957E+00
|
|
101 -0.1941974991E-14
|
|
102 0.1199864297E-14
|
|
103 0.4478760900E-15
|
|
104 0.1050258621E-15
|
|
105 -0.1334899957E+00
|
|
106 -0.2536774118E-14
|
|
107 0.3145984694E-15
|
|
108 0.1173567458E-15
|
|
109 -0.9067077884E-15
|
|
110 0.1334899957E+00
|
|
Sym= 1
|
|
Ene= 0.862142912043750
|
|
Spin= Alpha
|
|
Occup= 2.164407971939830E-003
|
|
1 0.8340183613E-15
|
|
2 0.7820668424E-15
|
|
3 -0.1353006996E-14
|
|
4 -0.6370870920E-15
|
|
5 0.4707402828E-15
|
|
6 0.2985851336E+00
|
|
7 0.1620882665E-14
|
|
8 -0.1902809974E-14
|
|
9 -0.4874824337E+00
|
|
10 0.1029336939E-16
|
|
11 -0.3618925215E-15
|
|
12 0.3515993010E-15
|
|
13 -0.1785291409E-15
|
|
14 0.4571634070E+00
|
|
15 -0.6618709137E-15
|
|
16 0.2035364532E-15
|
|
17 -0.1134687291E-14
|
|
18 0.2806928039E-14
|
|
19 -0.3423656715E-17
|
|
20 -0.3010501212E-15
|
|
21 -0.2985851336E+00
|
|
22 -0.3539405570E-15
|
|
23 0.1813106699E-14
|
|
24 0.4874824337E+00
|
|
25 -0.5058636764E-16
|
|
26 0.3520474007E-15
|
|
27 -0.3014608841E-15
|
|
28 0.5776454718E-16
|
|
29 0.4571634070E+00
|
|
30 0.2364159385E-15
|
|
31 0.1127698193E-14
|
|
32 0.3608057856E-14
|
|
33 -0.7077842981E-14
|
|
34 -0.7059031696E-15
|
|
35 -0.2012558903E-15
|
|
36 -0.4108531331E+00
|
|
37 -0.6471551016E-14
|
|
38 0.1307147960E-14
|
|
39 0.5494770744E+00
|
|
40 0.1649381515E-15
|
|
41 0.5655336620E-15
|
|
42 -0.7304719115E-15
|
|
43 -0.7800658433E-15
|
|
44 -0.1504462157E+00
|
|
45 0.1909917496E+00
|
|
46 0.1047422669E-14
|
|
47 -0.2867807867E-14
|
|
48 0.3166857421E-14
|
|
49 0.1955184302E-15
|
|
50 0.8136908355E-15
|
|
51 -0.4108531331E+00
|
|
52 -0.3709292429E-15
|
|
53 -0.2849673093E-14
|
|
54 0.5494770744E+00
|
|
55 0.1254019660E-15
|
|
56 0.3307652196E-15
|
|
57 -0.4561671702E-15
|
|
58 -0.6095916861E-16
|
|
59 -0.1504462157E+00
|
|
60 -0.1909917496E+00
|
|
61 0.1108473453E-14
|
|
62 -0.5237987550E-15
|
|
63 0.4019924633E-14
|
|
64 -0.3294260997E-15
|
|
65 0.6590931892E-15
|
|
66 0.4108531331E+00
|
|
67 -0.4794207138E-14
|
|
68 0.1534653877E-15
|
|
69 -0.5494770744E+00
|
|
70 0.2873499547E-15
|
|
71 -0.1618751691E-15
|
|
72 -0.1254746876E-15
|
|
73 0.3843444772E-15
|
|
74 -0.1504462157E+00
|
|
75 -0.1909917496E+00
|
|
76 -0.8663932997E-16
|
|
77 0.7298059779E-15
|
|
78 -0.1237679971E-14
|
|
79 -0.5484325031E-15
|
|
80 -0.8907496016E-15
|
|
81 0.4108531331E+00
|
|
82 0.6175828489E-15
|
|
83 0.3094249109E-14
|
|
84 -0.5494770744E+00
|
|
85 0.2442476401E-15
|
|
86 -0.1954483160E-15
|
|
87 -0.4879933945E-16
|
|
88 -0.6162510683E-15
|
|
89 -0.1504462157E+00
|
|
90 0.1909917496E+00
|
|
91 -0.2464302140E-14
|
|
92 0.1012784796E-15
|
|
93 0.6056040472E-15
|
|
94 0.1163921876E-14
|
|
95 0.1800897040E+00
|
|
96 0.6142401939E-15
|
|
97 -0.1767312128E-14
|
|
98 0.9244201833E-16
|
|
99 -0.5343111562E-16
|
|
100 0.1800897040E+00
|
|
101 -0.2220320981E-16
|
|
102 0.8660904574E-15
|
|
103 0.2998988756E-15
|
|
104 0.3826847602E-16
|
|
105 -0.1800897040E+00
|
|
106 0.1499854668E-14
|
|
107 0.5859211308E-16
|
|
108 0.3433712540E-15
|
|
109 -0.3425616552E-15
|
|
110 -0.1800897040E+00
|
|
Sym= 1
|
|
Ene= 1.04383499830482
|
|
Spin= Alpha
|
|
Occup= 2.150712303953540E-003
|
|
1 0.1328271770E-11
|
|
2 0.5225944292E-11
|
|
3 -0.8037781202E-11
|
|
4 0.1408912932E-11
|
|
5 0.5166504993E-02
|
|
6 -0.7549262223E-15
|
|
7 -0.4478156544E-11
|
|
8 -0.1592798543E+00
|
|
9 -0.8205079631E-15
|
|
10 -0.1370862184E-12
|
|
11 -0.1302315026E-11
|
|
12 0.1439401304E-11
|
|
13 0.1774838291E+00
|
|
14 -0.1556036803E-15
|
|
15 0.8269394361E-17
|
|
16 -0.1183794341E-11
|
|
17 -0.4812521105E-11
|
|
18 0.5710290084E-11
|
|
19 0.1586742063E-11
|
|
20 -0.5166504993E-02
|
|
21 0.6720767057E-15
|
|
22 -0.3962601373E-11
|
|
23 0.1592798543E+00
|
|
24 0.7950928300E-15
|
|
25 -0.1400886123E-12
|
|
26 0.1249985612E-11
|
|
27 -0.1109896941E-11
|
|
28 0.1774838291E+00
|
|
29 -0.1889728325E-15
|
|
30 -0.4436165210E-16
|
|
31 -0.1504962983E+00
|
|
32 -0.7031046315E+00
|
|
33 0.9812696245E+00
|
|
34 -0.3961582318E+00
|
|
35 0.1705316992E+00
|
|
36 0.1491185728E-15
|
|
37 0.2418134476E+00
|
|
38 0.5555298026E+00
|
|
39 0.6331268897E-17
|
|
40 -0.2009047627E+00
|
|
41 -0.2482945435E-01
|
|
42 0.2257341838E+00
|
|
43 0.2453866729E+00
|
|
44 0.8987521531E-18
|
|
45 -0.1337671048E-15
|
|
46 0.1504962983E+00
|
|
47 0.7031046315E+00
|
|
48 -0.9812696245E+00
|
|
49 0.3961582318E+00
|
|
50 0.1705316992E+00
|
|
51 -0.6513089050E-16
|
|
52 -0.2418134476E+00
|
|
53 0.5555298026E+00
|
|
54 0.1167652852E-15
|
|
55 0.2009047627E+00
|
|
56 0.2482945435E-01
|
|
57 -0.2257341838E+00
|
|
58 0.2453866729E+00
|
|
59 -0.3945871211E-16
|
|
60 -0.6158337972E-16
|
|
61 0.1504962983E+00
|
|
62 0.7031046315E+00
|
|
63 -0.9812696245E+00
|
|
64 -0.3961582318E+00
|
|
65 -0.1705316992E+00
|
|
66 -0.3835624036E-16
|
|
67 0.2418134476E+00
|
|
68 -0.5555298026E+00
|
|
69 -0.7417519800E-16
|
|
70 0.2009047627E+00
|
|
71 0.2482945435E-01
|
|
72 -0.2257341838E+00
|
|
73 0.2453866729E+00
|
|
74 -0.1971970106E-17
|
|
75 -0.7668044753E-16
|
|
76 -0.1504962983E+00
|
|
77 -0.7031046315E+00
|
|
78 0.9812696245E+00
|
|
79 0.3961582318E+00
|
|
80 -0.1705316992E+00
|
|
81 -0.9261338444E-16
|
|
82 -0.2418134476E+00
|
|
83 -0.5555298026E+00
|
|
84 -0.1131248085E-15
|
|
85 -0.2009047627E+00
|
|
86 -0.2482945435E-01
|
|
87 0.2257341838E+00
|
|
88 0.2453866729E+00
|
|
89 0.1006240266E-15
|
|
90 -0.2947804878E-16
|
|
91 -0.6788244399E+00
|
|
92 0.4473822791E+00
|
|
93 0.7582050729E-02
|
|
94 0.1429589910E+00
|
|
95 0.1295414595E-15
|
|
96 0.6788244399E+00
|
|
97 -0.4473822791E+00
|
|
98 -0.7582050728E-02
|
|
99 0.1429589910E+00
|
|
100 -0.6697768211E-16
|
|
101 0.6788244399E+00
|
|
102 -0.4473822791E+00
|
|
103 0.7582050728E-02
|
|
104 -0.1429589910E+00
|
|
105 0.1948987936E-15
|
|
106 -0.6788244399E+00
|
|
107 0.4473822791E+00
|
|
108 -0.7582050729E-02
|
|
109 -0.1429589910E+00
|
|
110 -0.1836241521E-15
|
|
Sym= 1
|
|
Ene= 1.71885533274152
|
|
Spin= Alpha
|
|
Occup= 2.131436514067430E-003
|
|
1 0.2926255842E+00
|
|
2 0.1313132899E+01
|
|
3 -0.1393562444E+01
|
|
4 0.3070174974E+00
|
|
5 -0.1381387189E-13
|
|
6 0.1514815153E-14
|
|
7 -0.1674962222E+00
|
|
8 -0.2429931822E-11
|
|
9 -0.3085039597E-14
|
|
10 0.4614401110E+00
|
|
11 -0.6910609610E-01
|
|
12 -0.3923340963E+00
|
|
13 -0.4110137635E-12
|
|
14 0.8458113592E-15
|
|
15 0.5243316092E-15
|
|
16 0.2926255842E+00
|
|
17 0.1313132899E+01
|
|
18 -0.1393562444E+01
|
|
19 -0.3070174974E+00
|
|
20 0.1555609156E-13
|
|
21 0.1157351374E-14
|
|
22 0.1674962222E+00
|
|
23 0.2258237102E-11
|
|
24 0.8962722492E-15
|
|
25 0.4614401110E+00
|
|
26 -0.6910609610E-01
|
|
27 -0.3923340963E+00
|
|
28 -0.3619457958E-12
|
|
29 -0.2495266703E-15
|
|
30 -0.1109645431E-14
|
|
31 -0.5871646045E-01
|
|
32 -0.2808893240E+00
|
|
33 0.4722078906E+00
|
|
34 -0.4411100554E-01
|
|
35 0.1950179761E+00
|
|
36 -0.9076965970E-15
|
|
37 -0.7083719460E-01
|
|
38 -0.3146754856E-01
|
|
39 0.2154828247E-14
|
|
40 0.7545485943E-01
|
|
41 -0.2417471819E+00
|
|
42 0.1662923224E+00
|
|
43 -0.1619628053E+00
|
|
44 -0.6090059127E-15
|
|
45 -0.6803948319E-16
|
|
46 -0.5871646045E-01
|
|
47 -0.2808893240E+00
|
|
48 0.4722078906E+00
|
|
49 -0.4411100554E-01
|
|
50 -0.1950179761E+00
|
|
51 0.5364761391E-15
|
|
52 -0.7083719459E-01
|
|
53 0.3146754856E-01
|
|
54 -0.6163643681E-15
|
|
55 0.7545485944E-01
|
|
56 -0.2417471819E+00
|
|
57 0.1662923224E+00
|
|
58 0.1619628053E+00
|
|
59 -0.1738250185E-14
|
|
60 0.9105452793E-15
|
|
61 -0.5871646045E-01
|
|
62 -0.2808893240E+00
|
|
63 0.4722078906E+00
|
|
64 0.4411100554E-01
|
|
65 0.1950179761E+00
|
|
66 0.1640770867E-14
|
|
67 0.7083719459E-01
|
|
68 -0.3146754856E-01
|
|
69 -0.2967032684E-14
|
|
70 0.7545485944E-01
|
|
71 -0.2417471819E+00
|
|
72 0.1662923224E+00
|
|
73 0.1619628053E+00
|
|
74 -0.1965563115E-15
|
|
75 0.1184365448E-15
|
|
76 -0.5871646045E-01
|
|
77 -0.2808893240E+00
|
|
78 0.4722078906E+00
|
|
79 0.4411100554E-01
|
|
80 -0.1950179761E+00
|
|
81 -0.9318798666E-15
|
|
82 0.7083719460E-01
|
|
83 0.3146754856E-01
|
|
84 0.5121533169E-15
|
|
85 0.7545485943E-01
|
|
86 -0.2417471819E+00
|
|
87 0.1662923224E+00
|
|
88 -0.1619628053E+00
|
|
89 -0.1367689005E-14
|
|
90 -0.6214602637E-15
|
|
91 -0.4022918031E+00
|
|
92 0.2752979569E+00
|
|
93 -0.1309149151E+00
|
|
94 0.2932540155E-02
|
|
95 -0.1012278983E-14
|
|
96 -0.4022918031E+00
|
|
97 0.2752979569E+00
|
|
98 -0.1309149151E+00
|
|
99 -0.2932540155E-02
|
|
100 0.6284632294E-15
|
|
101 -0.4022918031E+00
|
|
102 0.2752979569E+00
|
|
103 0.1309149151E+00
|
|
104 0.2932540155E-02
|
|
105 0.1651004901E-14
|
|
106 -0.4022918031E+00
|
|
107 0.2752979569E+00
|
|
108 0.1309149151E+00
|
|
109 -0.2932540155E-02
|
|
110 -0.1814987631E-15
|
|
Sym= 1
|
|
Ene= 1.38741057593106
|
|
Spin= Alpha
|
|
Occup= 2.013020766377810E-003
|
|
1 0.1969561490E+00
|
|
2 0.9238330891E+00
|
|
3 -0.4413532141E+00
|
|
4 0.1684692950E+00
|
|
5 0.3344985607E-12
|
|
6 -0.9512523676E-17
|
|
7 0.4341588557E+00
|
|
8 0.1429497318E-13
|
|
9 0.1413493896E-14
|
|
10 0.2350747426E+00
|
|
11 -0.8011960500E-01
|
|
12 -0.1549551376E+00
|
|
13 -0.3488558486E-12
|
|
14 -0.5896276892E-15
|
|
15 0.2516203683E-15
|
|
16 -0.1969561490E+00
|
|
17 -0.9238330891E+00
|
|
18 0.4413532141E+00
|
|
19 0.1684692950E+00
|
|
20 -0.5811848110E-12
|
|
21 -0.2177682929E-14
|
|
22 0.4341588557E+00
|
|
23 0.2730113951E-11
|
|
24 0.3643957908E-15
|
|
25 -0.2350747426E+00
|
|
26 0.8011960500E-01
|
|
27 0.1549551376E+00
|
|
28 -0.5641056384E-12
|
|
29 0.1267773871E-15
|
|
30 0.3148679213E-16
|
|
31 0.7965333530E-01
|
|
32 0.3432457320E+00
|
|
33 -0.8662847994E+00
|
|
34 0.4981291555E+00
|
|
35 0.2153325185E+00
|
|
36 0.1545756055E-15
|
|
37 -0.8125704906E+00
|
|
38 0.1760942836E+00
|
|
39 -0.1536286471E-14
|
|
40 0.3210922121E+00
|
|
41 -0.3168544451E+00
|
|
42 -0.4237742947E-02
|
|
43 -0.3265426013E+00
|
|
44 0.2829125500E-16
|
|
45 0.1187049127E-15
|
|
46 0.7965333530E-01
|
|
47 0.3432457320E+00
|
|
48 -0.8662847994E+00
|
|
49 0.4981291555E+00
|
|
50 -0.2153325185E+00
|
|
51 0.6767986389E-16
|
|
52 -0.8125704906E+00
|
|
53 -0.1760942836E+00
|
|
54 -0.1921864029E-15
|
|
55 0.3210922121E+00
|
|
56 -0.3168544451E+00
|
|
57 -0.4237742947E-02
|
|
58 0.3265426013E+00
|
|
59 0.1376312140E-14
|
|
60 -0.7559576020E-15
|
|
61 -0.7965333530E-01
|
|
62 -0.3432457320E+00
|
|
63 0.8662847994E+00
|
|
64 0.4981291555E+00
|
|
65 -0.2153325185E+00
|
|
66 -0.5825560679E-17
|
|
67 -0.8125704906E+00
|
|
68 -0.1760942836E+00
|
|
69 0.1447497317E-14
|
|
70 -0.3210922121E+00
|
|
71 0.3168544451E+00
|
|
72 0.4237742947E-02
|
|
73 -0.3265426013E+00
|
|
74 -0.4929465601E-15
|
|
75 -0.1513268798E-15
|
|
76 -0.7965333530E-01
|
|
77 -0.3432457320E+00
|
|
78 0.8662847994E+00
|
|
79 0.4981291555E+00
|
|
80 0.2153325185E+00
|
|
81 -0.5683354842E-15
|
|
82 -0.8125704906E+00
|
|
83 0.1760942836E+00
|
|
84 0.8434525495E-15
|
|
85 -0.3210922121E+00
|
|
86 0.3168544451E+00
|
|
87 0.4237742947E-02
|
|
88 0.3265426013E+00
|
|
89 0.3552138075E-15
|
|
90 0.5902165453E-16
|
|
91 -0.3509020597E+00
|
|
92 0.7452784218E-01
|
|
93 -0.1954700553E+00
|
|
94 -0.5709797711E-01
|
|
95 0.4555734886E-15
|
|
96 -0.3509020597E+00
|
|
97 0.7452784218E-01
|
|
98 -0.1954700553E+00
|
|
99 0.5709797711E-01
|
|
100 -0.7755721372E-16
|
|
101 0.3509020597E+00
|
|
102 -0.7452784218E-01
|
|
103 -0.1954700553E+00
|
|
104 0.5709797711E-01
|
|
105 -0.1408512642E-14
|
|
106 0.3509020597E+00
|
|
107 -0.7452784218E-01
|
|
108 -0.1954700553E+00
|
|
109 -0.5709797711E-01
|
|
110 -0.2933845456E-15
|
|
Sym= 1
|
|
Ene= 1.26124959468467
|
|
Spin= Alpha
|
|
Occup= 1.919790052372300E-003
|
|
1 0.5429999452E-12
|
|
2 0.2014418959E-11
|
|
3 -0.6541990975E-11
|
|
4 -0.7100618067E-13
|
|
5 0.5671430450E+00
|
|
6 0.1182153710E-15
|
|
7 -0.1211262243E-11
|
|
8 -0.9786518869E+00
|
|
9 -0.4097970898E-15
|
|
10 0.5078523784E-13
|
|
11 -0.8513662057E-13
|
|
12 0.3435141086E-13
|
|
13 0.5623820779E+00
|
|
14 0.1388862180E-15
|
|
15 0.4953258299E-16
|
|
16 -0.5260470595E-12
|
|
17 -0.1959424602E-11
|
|
18 0.6339856446E-11
|
|
19 -0.7005949142E-13
|
|
20 0.5671430450E+00
|
|
21 -0.2483936015E-15
|
|
22 -0.1088262129E-11
|
|
23 -0.9786518869E+00
|
|
24 0.1321836113E-14
|
|
25 -0.5928198977E-13
|
|
26 0.7256595182E-13
|
|
27 -0.1328393392E-13
|
|
28 -0.5623820779E+00
|
|
29 0.7724839994E-16
|
|
30 0.3093802576E-15
|
|
31 -0.6518285100E-01
|
|
32 -0.3468940370E+00
|
|
33 0.6109820320E+00
|
|
34 0.1222909505E+00
|
|
35 0.2571507209E+00
|
|
36 0.7717498260E-15
|
|
37 -0.3046456119E+00
|
|
38 -0.3444044051E+00
|
|
39 0.1348237831E-14
|
|
40 0.1589637492E+00
|
|
41 -0.3504327152E+00
|
|
42 0.1914689660E+00
|
|
43 0.2797279479E-01
|
|
44 -0.1978797371E-15
|
|
45 0.1435101902E-15
|
|
46 0.6518285100E-01
|
|
47 0.3468940370E+00
|
|
48 -0.6109820320E+00
|
|
49 -0.1222909505E+00
|
|
50 0.2571507209E+00
|
|
51 -0.6432131984E-15
|
|
52 0.3046456119E+00
|
|
53 -0.3444044051E+00
|
|
54 0.6457160402E-15
|
|
55 -0.1589637492E+00
|
|
56 0.3504327152E+00
|
|
57 -0.1914689660E+00
|
|
58 0.2797279479E-01
|
|
59 -0.7186900220E-15
|
|
60 0.5529321308E-15
|
|
61 -0.6518285100E-01
|
|
62 -0.3468940370E+00
|
|
63 0.6109820320E+00
|
|
64 -0.1222909505E+00
|
|
65 0.2571507209E+00
|
|
66 0.8909222836E-15
|
|
67 0.3046456119E+00
|
|
68 -0.3444044051E+00
|
|
69 -0.2037257383E-14
|
|
70 0.1589637492E+00
|
|
71 -0.3504327152E+00
|
|
72 0.1914689660E+00
|
|
73 -0.2797279479E-01
|
|
74 0.3690000535E-15
|
|
75 0.7387135433E-15
|
|
76 0.6518285100E-01
|
|
77 0.3468940370E+00
|
|
78 -0.6109820320E+00
|
|
79 0.1222909505E+00
|
|
80 0.2571507209E+00
|
|
81 0.1392200193E-14
|
|
82 -0.3046456119E+00
|
|
83 -0.3444044051E+00
|
|
84 -0.1678728598E-14
|
|
85 -0.1589637492E+00
|
|
86 0.3504327152E+00
|
|
87 -0.1914689660E+00
|
|
88 -0.2797279479E-01
|
|
89 -0.5480734572E-15
|
|
90 -0.9339400340E-15
|
|
91 0.2491184184E+00
|
|
92 -0.8629330019E-01
|
|
93 -0.1160267456E+00
|
|
94 -0.8132852512E-01
|
|
95 -0.1127774292E-14
|
|
96 -0.2491184184E+00
|
|
97 0.8629330019E-01
|
|
98 0.1160267456E+00
|
|
99 -0.8132852512E-01
|
|
100 0.8027141752E-15
|
|
101 0.2491184184E+00
|
|
102 -0.8629330019E-01
|
|
103 0.1160267456E+00
|
|
104 -0.8132852512E-01
|
|
105 0.3422035162E-15
|
|
106 -0.2491184184E+00
|
|
107 0.8629330019E-01
|
|
108 -0.1160267456E+00
|
|
109 -0.8132852512E-01
|
|
110 -0.4313798670E-15
|
|
Sym= 1
|
|
Ene= 1.47514442426039
|
|
Spin= Alpha
|
|
Occup= 1.859138050020490E-003
|
|
1 0.6630321326E-01
|
|
2 0.3111743594E+00
|
|
3 -0.1957961518E+00
|
|
4 -0.7433623290E-02
|
|
5 -0.4200333322E-12
|
|
6 0.1396034788E-16
|
|
7 0.1137749008E+00
|
|
8 0.2089581720E-11
|
|
9 -0.1067493792E-14
|
|
10 0.3602659811E+00
|
|
11 -0.1143278896E+00
|
|
12 -0.2459380915E+00
|
|
13 0.4258597459E-12
|
|
14 -0.9104531344E-15
|
|
15 -0.6896263014E-16
|
|
16 -0.6630321326E-01
|
|
17 -0.3111743594E+00
|
|
18 0.1957961518E+00
|
|
19 -0.7433623290E-02
|
|
20 0.2083897799E-12
|
|
21 -0.1122887927E-14
|
|
22 0.1137749008E+00
|
|
23 0.4685754820E-12
|
|
24 0.2463592491E-14
|
|
25 -0.3602659811E+00
|
|
26 0.1143278896E+00
|
|
27 0.2459380915E+00
|
|
28 0.2114547899E-12
|
|
29 0.5072175443E-15
|
|
30 -0.4811606680E-15
|
|
31 -0.1519875526E+00
|
|
32 -0.6709580446E+00
|
|
33 0.1125803211E+01
|
|
34 -0.4192022805E+00
|
|
35 0.1517701263E+00
|
|
36 -0.7975982567E-15
|
|
37 0.2317171571E+00
|
|
38 0.5502703290E+00
|
|
39 0.2338271071E-14
|
|
40 -0.1964603011E+00
|
|
41 0.9389038661E-02
|
|
42 0.1870713420E+00
|
|
43 0.1084555847E+00
|
|
44 -0.3803441958E-15
|
|
45 -0.6452609515E-15
|
|
46 -0.1519875526E+00
|
|
47 -0.6709580446E+00
|
|
48 0.1125803211E+01
|
|
49 -0.4192022805E+00
|
|
50 -0.1517701263E+00
|
|
51 0.1348997842E-14
|
|
52 0.2317171571E+00
|
|
53 -0.5502703290E+00
|
|
54 -0.8184224247E-15
|
|
55 -0.1964603011E+00
|
|
56 0.9389038661E-02
|
|
57 0.1870713420E+00
|
|
58 -0.1084555847E+00
|
|
59 -0.9359386309E-15
|
|
60 0.9055395474E-15
|
|
61 0.1519875526E+00
|
|
62 0.6709580446E+00
|
|
63 -0.1125803211E+01
|
|
64 -0.4192022805E+00
|
|
65 -0.1517701263E+00
|
|
66 0.2650558862E-14
|
|
67 0.2317171571E+00
|
|
68 -0.5502703290E+00
|
|
69 -0.4820328958E-14
|
|
70 0.1964603011E+00
|
|
71 -0.9389038661E-02
|
|
72 -0.1870713420E+00
|
|
73 0.1084555847E+00
|
|
74 -0.1770066208E-16
|
|
75 0.4644864452E-15
|
|
76 0.1519875526E+00
|
|
77 0.6709580446E+00
|
|
78 -0.1125803211E+01
|
|
79 -0.4192022805E+00
|
|
80 0.1517701263E+00
|
|
81 0.1255367167E-15
|
|
82 0.2317171571E+00
|
|
83 0.5502703290E+00
|
|
84 -0.1956540327E-15
|
|
85 0.1964603011E+00
|
|
86 -0.9389038661E-02
|
|
87 -0.1870713420E+00
|
|
88 -0.1084555847E+00
|
|
89 -0.9368982709E-15
|
|
90 -0.2522297880E-15
|
|
91 -0.8760253855E+00
|
|
92 0.5221832576E+00
|
|
93 -0.4268452053E-01
|
|
94 0.1576758823E+00
|
|
95 -0.1909266772E-15
|
|
96 -0.8760253855E+00
|
|
97 0.5221832576E+00
|
|
98 -0.4268452053E-01
|
|
99 -0.1576758823E+00
|
|
100 -0.4432346647E-15
|
|
101 0.8760253855E+00
|
|
102 -0.5221832576E+00
|
|
103 -0.4268452053E-01
|
|
104 -0.1576758823E+00
|
|
105 0.4595841258E-15
|
|
106 0.8760253855E+00
|
|
107 -0.5221832576E+00
|
|
108 -0.4268452053E-01
|
|
109 0.1576758823E+00
|
|
110 -0.6930161149E-16
|
|
Sym= 1
|
|
Ene= 1.45671479245835
|
|
Spin= Alpha
|
|
Occup= 1.619224106597730E-003
|
|
1 -0.8492843120E-12
|
|
2 -0.3387669694E-11
|
|
3 0.4520084259E-11
|
|
4 -0.9960679098E-12
|
|
5 -0.7268289707E+00
|
|
6 0.2045406418E-16
|
|
7 0.2848199099E-11
|
|
8 0.9224862723E+00
|
|
9 -0.1842892390E-16
|
|
10 -0.8061004590E-13
|
|
11 0.1041838648E-11
|
|
12 -0.9612286481E-12
|
|
13 -0.5157238256E+00
|
|
14 0.7610162697E-16
|
|
15 -0.1015395038E-15
|
|
16 0.8065919849E-12
|
|
17 0.3238834587E-11
|
|
18 -0.4263295172E-11
|
|
19 -0.1046919308E-11
|
|
20 0.7268289707E+00
|
|
21 0.1373280983E-15
|
|
22 0.2885082228E-11
|
|
23 -0.9224862723E+00
|
|
24 -0.4904835136E-15
|
|
25 -0.9415913219E-13
|
|
26 -0.6778488540E-12
|
|
27 0.7720079405E-12
|
|
28 -0.5157238256E+00
|
|
29 0.5914253891E-16
|
|
30 0.9435404910E-16
|
|
31 -0.3411440219E-01
|
|
32 -0.1038232469E+00
|
|
33 -0.2764767546E+00
|
|
34 -0.4367860726E+00
|
|
35 -0.3489527609E+00
|
|
36 -0.6769765304E-16
|
|
37 0.4142653881E+00
|
|
38 0.3737941233E+00
|
|
39 -0.1726161009E-17
|
|
40 -0.2725677457E+00
|
|
41 0.3465883926E+00
|
|
42 -0.7402060183E-01
|
|
43 0.2941804538E+00
|
|
44 -0.1018810339E-15
|
|
45 -0.1436140897E-16
|
|
46 0.3411440219E-01
|
|
47 0.1038232469E+00
|
|
48 0.2764767546E+00
|
|
49 0.4367860726E+00
|
|
50 -0.3489527609E+00
|
|
51 0.5862545205E-16
|
|
52 -0.4142653881E+00
|
|
53 0.3737941233E+00
|
|
54 -0.1407608919E-15
|
|
55 0.2725677457E+00
|
|
56 -0.3465883926E+00
|
|
57 0.7402060183E-01
|
|
58 0.2941804538E+00
|
|
59 0.2920504847E-16
|
|
60 0.6213542866E-16
|
|
61 0.3411440219E-01
|
|
62 0.1038232469E+00
|
|
63 0.2764767546E+00
|
|
64 -0.4367860726E+00
|
|
65 0.3489527609E+00
|
|
66 -0.6280633752E-17
|
|
67 0.4142653881E+00
|
|
68 -0.3737941233E+00
|
|
69 0.2393154796E-15
|
|
70 0.2725677457E+00
|
|
71 -0.3465883926E+00
|
|
72 0.7402060183E-01
|
|
73 0.2941804538E+00
|
|
74 -0.4148138434E-16
|
|
75 -0.9108943862E-16
|
|
76 -0.3411440219E-01
|
|
77 -0.1038232469E+00
|
|
78 -0.2764767546E+00
|
|
79 0.4367860726E+00
|
|
80 0.3489527609E+00
|
|
81 0.6018872335E-16
|
|
82 -0.4142653881E+00
|
|
83 -0.3737941233E+00
|
|
84 -0.4688249551E-16
|
|
85 -0.2725677457E+00
|
|
86 0.3465883926E+00
|
|
87 -0.7402060183E-01
|
|
88 0.2941804538E+00
|
|
89 0.1328326505E-15
|
|
90 0.9030571568E-16
|
|
91 0.2764678526E+00
|
|
92 -0.2474917194E+00
|
|
93 0.2098660019E+00
|
|
94 0.4302202384E-01
|
|
95 0.1851227656E-16
|
|
96 -0.2764678526E+00
|
|
97 0.2474917194E+00
|
|
98 -0.2098660019E+00
|
|
99 0.4302202384E-01
|
|
100 0.1861705609E-15
|
|
101 -0.2764678526E+00
|
|
102 0.2474917194E+00
|
|
103 0.2098660019E+00
|
|
104 -0.4302202384E-01
|
|
105 -0.8287563907E-17
|
|
106 0.2764678526E+00
|
|
107 -0.2474917194E+00
|
|
108 -0.2098660019E+00
|
|
109 -0.4302202384E-01
|
|
110 0.2418535883E-16
|
|
Sym= 1
|
|
Ene= 1.93581164368168
|
|
Spin= Alpha
|
|
Occup= 1.614063617315050E-003
|
|
1 -0.3047420869E-01
|
|
2 -0.6959583903E-01
|
|
3 0.2596537162E+00
|
|
4 0.1301714028E+00
|
|
5 0.2582027674E-12
|
|
6 -0.4158066652E-15
|
|
7 -0.1123057071E+00
|
|
8 0.3319626409E-11
|
|
9 0.5286347324E-15
|
|
10 -0.2740070441E+00
|
|
11 0.6077652991E+00
|
|
12 -0.3337582920E+00
|
|
13 0.8248171697E-12
|
|
14 -0.3634902077E-15
|
|
15 -0.3254847255E-15
|
|
16 -0.3047420869E-01
|
|
17 -0.6959583903E-01
|
|
18 0.2596537162E+00
|
|
19 -0.1301714028E+00
|
|
20 -0.1924867144E-12
|
|
21 -0.9585543901E-15
|
|
22 0.1123057071E+00
|
|
23 -0.3221756464E-11
|
|
24 0.9938341013E-15
|
|
25 -0.2740070441E+00
|
|
26 0.6077652991E+00
|
|
27 -0.3337582920E+00
|
|
28 0.7345676028E-12
|
|
29 0.2084223718E-15
|
|
30 0.2537308831E-15
|
|
31 -0.2772783613E+00
|
|
32 -0.1254720215E+01
|
|
33 0.1081006091E+01
|
|
34 -0.5316215195E-01
|
|
35 0.4166348583E+00
|
|
36 -0.1512175796E-15
|
|
37 0.2457715629E+00
|
|
38 -0.2315148828E+00
|
|
39 -0.2111635921E-16
|
|
40 0.1482902788E+00
|
|
41 0.2153062631E-01
|
|
42 -0.1698209052E+00
|
|
43 -0.1727959213E+00
|
|
44 0.1528430872E-15
|
|
45 0.3668099193E-16
|
|
46 -0.2772783613E+00
|
|
47 -0.1254720215E+01
|
|
48 0.1081006091E+01
|
|
49 -0.5316215196E-01
|
|
50 -0.4166348583E+00
|
|
51 0.1723869551E-15
|
|
52 0.2457715629E+00
|
|
53 0.2315148828E+00
|
|
54 0.1513753007E-16
|
|
55 0.1482902788E+00
|
|
56 0.2153062632E-01
|
|
57 -0.1698209052E+00
|
|
58 0.1727959213E+00
|
|
59 0.1221840564E-15
|
|
60 -0.2386820133E-15
|
|
61 -0.2772783613E+00
|
|
62 -0.1254720215E+01
|
|
63 0.1081006091E+01
|
|
64 0.5316215196E-01
|
|
65 0.4166348583E+00
|
|
66 -0.6101526084E-15
|
|
67 -0.2457715629E+00
|
|
68 -0.2315148828E+00
|
|
69 0.1601250751E-15
|
|
70 0.1482902788E+00
|
|
71 0.2153062632E-01
|
|
72 -0.1698209052E+00
|
|
73 0.1727959213E+00
|
|
74 -0.1233157125E-15
|
|
75 -0.2441425383E-16
|
|
76 -0.2772783613E+00
|
|
77 -0.1254720215E+01
|
|
78 0.1081006091E+01
|
|
79 0.5316215195E-01
|
|
80 -0.4166348583E+00
|
|
81 -0.2756883714E-15
|
|
82 -0.2457715629E+00
|
|
83 0.2315148828E+00
|
|
84 0.7621342563E-16
|
|
85 0.1482902788E+00
|
|
86 0.2153062631E-01
|
|
87 -0.1698209052E+00
|
|
88 -0.1727959213E+00
|
|
89 -0.5379418247E-16
|
|
90 -0.5815805280E-16
|
|
91 -0.2673246354E+00
|
|
92 0.1073149060E+00
|
|
93 0.1253765592E-03
|
|
94 0.5232744204E-01
|
|
95 0.1182527737E-15
|
|
96 -0.2673246354E+00
|
|
97 0.1073149060E+00
|
|
98 0.1253765590E-03
|
|
99 -0.5232744204E-01
|
|
100 -0.4583057276E-15
|
|
101 -0.2673246354E+00
|
|
102 0.1073149060E+00
|
|
103 -0.1253765590E-03
|
|
104 0.5232744204E-01
|
|
105 -0.2360309680E-15
|
|
106 -0.2673246354E+00
|
|
107 0.1073149060E+00
|
|
108 -0.1253765593E-03
|
|
109 -0.5232744204E-01
|
|
110 0.6719703230E-16
|
|
Sym= 1
|
|
Ene= 1.53180931439906
|
|
Spin= Alpha
|
|
Occup= 1.583411793618170E-003
|
|
1 0.2524760890E+00
|
|
2 0.1095245264E+01
|
|
3 -0.9892374525E+00
|
|
4 0.4846124036E+00
|
|
5 -0.1343965586E-12
|
|
6 0.2156988481E-15
|
|
7 -0.1055550652E+01
|
|
8 -0.2974387064E-11
|
|
9 -0.1393275420E-14
|
|
10 -0.2749703746E+00
|
|
11 0.3092166828E+00
|
|
12 -0.3424631035E-01
|
|
13 -0.6619619693E-12
|
|
14 -0.4168897226E-15
|
|
15 0.8937226179E-16
|
|
16 0.2524760890E+00
|
|
17 0.1095245264E+01
|
|
18 -0.9892374525E+00
|
|
19 -0.4846124036E+00
|
|
20 0.2691808988E-13
|
|
21 0.6078164847E-16
|
|
22 0.1055550652E+01
|
|
23 0.3096710207E-11
|
|
24 0.9333832842E-15
|
|
25 -0.2749703746E+00
|
|
26 0.3092166828E+00
|
|
27 -0.3424631035E-01
|
|
28 -0.6047424709E-12
|
|
29 0.9246759646E-15
|
|
30 -0.8497873641E-15
|
|
31 0.5228301287E-01
|
|
32 0.1518503988E+00
|
|
33 -0.2274851518E+00
|
|
34 0.8779014561E-01
|
|
35 -0.2392203786E+00
|
|
36 -0.6379292357E-15
|
|
37 0.3950708995E+00
|
|
38 -0.3948314515E-01
|
|
39 0.1052657050E-14
|
|
40 -0.1726226120E+00
|
|
41 -0.1381178711E+00
|
|
42 0.3107404831E+00
|
|
43 -0.1482229788E+00
|
|
44 -0.5797109283E-15
|
|
45 -0.1662098022E-15
|
|
46 0.5228301287E-01
|
|
47 0.1518503988E+00
|
|
48 -0.2274851518E+00
|
|
49 0.8779014561E-01
|
|
50 0.2392203786E+00
|
|
51 0.7811340927E-15
|
|
52 0.3950708995E+00
|
|
53 0.3948314516E-01
|
|
54 0.5067668649E-16
|
|
55 -0.1726226120E+00
|
|
56 -0.1381178711E+00
|
|
57 0.3107404831E+00
|
|
58 0.1482229788E+00
|
|
59 -0.6315484811E-15
|
|
60 0.7008642711E-15
|
|
61 0.5228301287E-01
|
|
62 0.1518503988E+00
|
|
63 -0.2274851518E+00
|
|
64 -0.8779014561E-01
|
|
65 -0.2392203786E+00
|
|
66 0.1050350717E-14
|
|
67 -0.3950708995E+00
|
|
68 -0.3948314516E-01
|
|
69 -0.1078667031E-14
|
|
70 -0.1726226120E+00
|
|
71 -0.1381178711E+00
|
|
72 0.3107404831E+00
|
|
73 0.1482229788E+00
|
|
74 -0.2408696654E-15
|
|
75 -0.4083995930E-15
|
|
76 0.5228301287E-01
|
|
77 0.1518503988E+00
|
|
78 -0.2274851518E+00
|
|
79 -0.8779014561E-01
|
|
80 0.2392203786E+00
|
|
81 -0.4797212590E-15
|
|
82 -0.3950708995E+00
|
|
83 0.3948314515E-01
|
|
84 -0.2781227596E-16
|
|
85 -0.1726226120E+00
|
|
86 -0.1381178711E+00
|
|
87 0.3107404831E+00
|
|
88 -0.1482229788E+00
|
|
89 -0.1836298426E-15
|
|
90 -0.6785358930E-15
|
|
91 0.7729745797E+00
|
|
92 -0.5484611667E+00
|
|
93 0.1485937196E+00
|
|
94 -0.8490821097E-01
|
|
95 -0.3996509657E-15
|
|
96 0.7729745797E+00
|
|
97 -0.5484611667E+00
|
|
98 0.1485937196E+00
|
|
99 0.8490821097E-01
|
|
100 -0.3888361292E-15
|
|
101 0.7729745797E+00
|
|
102 -0.5484611667E+00
|
|
103 -0.1485937196E+00
|
|
104 -0.8490821097E-01
|
|
105 -0.1467976354E-15
|
|
106 0.7729745797E+00
|
|
107 -0.5484611667E+00
|
|
108 -0.1485937196E+00
|
|
109 0.8490821097E-01
|
|
110 -0.2524824854E-16
|
|
Sym= 1
|
|
Ene= 1.22043722054795
|
|
Spin= Alpha
|
|
Occup= 1.257886117223760E-003
|
|
1 0.4100233976E-12
|
|
2 0.1547147464E-11
|
|
3 -0.4494635724E-11
|
|
4 0.4042611056E-13
|
|
5 0.5233497204E+00
|
|
6 0.8761030249E-16
|
|
7 -0.8770313474E-12
|
|
8 -0.6829976106E+00
|
|
9 -0.1585856065E-15
|
|
10 0.2036983691E-13
|
|
11 -0.5763687322E-13
|
|
12 0.3726705247E-13
|
|
13 0.1087636724E+00
|
|
14 -0.5089469780E-15
|
|
15 0.3233230957E-15
|
|
16 -0.3737818065E-12
|
|
17 -0.1385103770E-11
|
|
18 0.4477505116E-11
|
|
19 -0.1771622771E-13
|
|
20 0.5233497204E+00
|
|
21 -0.7684593444E-16
|
|
22 -0.8309918635E-12
|
|
23 -0.6829976106E+00
|
|
24 -0.3863700636E-16
|
|
25 -0.9888816529E-13
|
|
26 0.7531782677E-13
|
|
27 0.2357035468E-13
|
|
28 -0.1087636724E+00
|
|
29 -0.1337146646E-15
|
|
30 -0.4259550384E-15
|
|
31 0.8173760884E-01
|
|
32 0.3410427127E+00
|
|
33 0.2667110473E-01
|
|
34 -0.2327851028E+00
|
|
35 0.2414394907E+00
|
|
36 0.3385114791E-15
|
|
37 -0.1611547053E+00
|
|
38 0.5261357744E+00
|
|
39 -0.3628734702E-16
|
|
40 0.1229185714E+00
|
|
41 0.4433078222E-01
|
|
42 -0.1672493536E+00
|
|
43 -0.4459657130E+00
|
|
44 -0.7712432568E-16
|
|
45 -0.2514325031E-15
|
|
46 -0.8173760884E-01
|
|
47 -0.3410427127E+00
|
|
48 -0.2667110473E-01
|
|
49 0.2327851028E+00
|
|
50 0.2414394907E+00
|
|
51 0.7302455920E-15
|
|
52 0.1611547053E+00
|
|
53 0.5261357744E+00
|
|
54 -0.5039355417E-15
|
|
55 -0.1229185714E+00
|
|
56 -0.4433078222E-01
|
|
57 0.1672493536E+00
|
|
58 -0.4459657130E+00
|
|
59 -0.1545393378E-17
|
|
60 -0.9701643874E-16
|
|
61 0.8173760884E-01
|
|
62 0.3410427127E+00
|
|
63 0.2667110473E-01
|
|
64 0.2327851028E+00
|
|
65 0.2414394907E+00
|
|
66 0.5139934795E-15
|
|
67 0.1611547053E+00
|
|
68 0.5261357744E+00
|
|
69 -0.4439097095E-15
|
|
70 0.1229185714E+00
|
|
71 0.4433078222E-01
|
|
72 -0.1672493536E+00
|
|
73 0.4459657130E+00
|
|
74 0.3436710064E-17
|
|
75 -0.3544546051E-15
|
|
76 -0.8173760884E-01
|
|
77 -0.3410427127E+00
|
|
78 -0.2667110473E-01
|
|
79 -0.2327851028E+00
|
|
80 0.2414394907E+00
|
|
81 -0.4478679012E-15
|
|
82 -0.1611547053E+00
|
|
83 0.5261357744E+00
|
|
84 0.9841572445E-15
|
|
85 -0.1229185714E+00
|
|
86 -0.4433078222E-01
|
|
87 0.1672493536E+00
|
|
88 0.4459657130E+00
|
|
89 -0.2492749754E-16
|
|
90 -0.4020221839E-15
|
|
91 -0.1474324246E+01
|
|
92 0.7873992340E+00
|
|
93 -0.1101953434E+00
|
|
94 0.1698334069E+00
|
|
95 -0.2627269781E-15
|
|
96 0.1474324246E+01
|
|
97 -0.7873992340E+00
|
|
98 0.1101953434E+00
|
|
99 0.1698334069E+00
|
|
100 0.8854171020E-16
|
|
101 -0.1474324246E+01
|
|
102 0.7873992340E+00
|
|
103 0.1101953434E+00
|
|
104 0.1698334069E+00
|
|
105 -0.3012927942E-15
|
|
106 0.1474324246E+01
|
|
107 -0.7873992340E+00
|
|
108 -0.1101953434E+00
|
|
109 0.1698334069E+00
|
|
110 -0.8348993122E-15
|
|
Sym= 1
|
|
Ene= 0.789824191533646
|
|
Spin= Alpha
|
|
Occup= 1.215772560833680E-003
|
|
1 -0.2234283586E-15
|
|
2 0.2062187275E-15
|
|
3 0.1818065517E-14
|
|
4 0.2889706042E-15
|
|
5 -0.1958353986E-15
|
|
6 0.8006307835E-15
|
|
7 0.7535217251E-15
|
|
8 0.6265805658E-15
|
|
9 -0.3681064898E-14
|
|
10 0.2714392501E-15
|
|
11 0.2085513043E-16
|
|
12 -0.2922943476E-15
|
|
13 0.8213876796E-16
|
|
14 -0.1141225204E-14
|
|
15 0.7502388252E+00
|
|
16 0.2779028593E-15
|
|
17 0.1798452258E-14
|
|
18 -0.3050112365E-14
|
|
19 0.5194532014E-16
|
|
20 0.5581394328E-15
|
|
21 0.1642779040E-15
|
|
22 0.6279912998E-15
|
|
23 -0.7931786589E-15
|
|
24 0.3970779269E-14
|
|
25 -0.2190480145E-15
|
|
26 -0.5783376422E-16
|
|
27 0.2768818117E-15
|
|
28 0.1563904427E-15
|
|
29 0.2550273778E-15
|
|
30 0.7502388252E+00
|
|
31 0.1990332137E-15
|
|
32 0.3275711797E-15
|
|
33 -0.1651753969E-14
|
|
34 0.1160630585E-15
|
|
35 0.1080535130E-14
|
|
36 -0.1648571249E+00
|
|
37 0.9277159134E-15
|
|
38 0.3335222608E-16
|
|
39 -0.3815246815E-01
|
|
40 0.5184907184E-15
|
|
41 -0.9296989524E-15
|
|
42 0.4112083340E-15
|
|
43 -0.1756936761E-17
|
|
44 0.2473568800E+00
|
|
45 0.3237502628E+00
|
|
46 -0.1260289535E-14
|
|
47 -0.6542206898E-16
|
|
48 -0.1506012671E-14
|
|
49 -0.1093843041E-14
|
|
50 -0.4528108902E-15
|
|
51 0.1648571249E+00
|
|
52 0.1759254410E-15
|
|
53 0.6079603165E-15
|
|
54 0.3815246815E-01
|
|
55 -0.7799894118E-16
|
|
56 -0.4682314547E-15
|
|
57 0.5462304635E-15
|
|
58 0.6215871673E-15
|
|
59 -0.2473568800E+00
|
|
60 0.3237502628E+00
|
|
61 -0.3375759036E-15
|
|
62 -0.7289964829E-15
|
|
63 0.2753567057E-14
|
|
64 0.4381609591E-15
|
|
65 -0.2154058001E-15
|
|
66 -0.1648571249E+00
|
|
67 0.6301415100E-15
|
|
68 0.9685930507E-16
|
|
69 -0.3815246815E-01
|
|
70 -0.6953174911E-15
|
|
71 0.1230850224E-14
|
|
72 -0.5355328331E-15
|
|
73 0.1348871539E-14
|
|
74 -0.2473568800E+00
|
|
75 0.3237502628E+00
|
|
76 0.2538355719E-15
|
|
77 0.1003571978E-14
|
|
78 0.2161449688E-15
|
|
79 -0.8738349355E-15
|
|
80 0.1365667744E-14
|
|
81 0.1648571249E+00
|
|
82 0.4234248585E-15
|
|
83 -0.1214021547E-14
|
|
84 0.3815246815E-01
|
|
85 0.1131872681E-14
|
|
86 -0.9175979580E-15
|
|
87 -0.2142747905E-15
|
|
88 0.2683057882E-15
|
|
89 0.2473568800E+00
|
|
90 0.3237502628E+00
|
|
91 0.4951382406E-15
|
|
92 0.2473503380E-16
|
|
93 0.1864248714E-16
|
|
94 -0.2194088144E-15
|
|
95 -0.3554227954E-02
|
|
96 0.9090141574E-15
|
|
97 0.1650920600E-15
|
|
98 0.5958449575E-16
|
|
99 0.4728914924E-17
|
|
100 0.3554227954E-02
|
|
101 -0.9578866939E-15
|
|
102 -0.2588315996E-15
|
|
103 0.2208901399E-15
|
|
104 0.7720890409E-16
|
|
105 -0.3554227954E-02
|
|
106 0.1777586151E-14
|
|
107 -0.1837852099E-14
|
|
108 -0.5992719471E-15
|
|
109 0.1020514182E-15
|
|
110 0.3554227954E-02
|
|
Sym= 1
|
|
Ene= 1.18317360580830
|
|
Spin= Alpha
|
|
Occup= 1.203317680429910E-003
|
|
1 0.1143801752E+00
|
|
2 0.5054346486E+00
|
|
3 0.5338550947E-01
|
|
4 0.2126376908E+00
|
|
5 -0.1314963313E-12
|
|
6 0.8422570812E-15
|
|
7 -0.1274992852E+00
|
|
8 -0.1703904842E-11
|
|
9 -0.7057063022E-15
|
|
10 -0.2534556309E+00
|
|
11 0.1751456630E-01
|
|
12 0.2359413439E+00
|
|
13 -0.3739976895E-12
|
|
14 -0.2611893734E-15
|
|
15 -0.4161767820E-15
|
|
16 0.1143801752E+00
|
|
17 0.5054346486E+00
|
|
18 0.5338550947E-01
|
|
19 -0.2126376908E+00
|
|
20 0.8578655276E-13
|
|
21 -0.1965269512E-14
|
|
22 0.1274992852E+00
|
|
23 0.1619848469E-11
|
|
24 0.2198227805E-14
|
|
25 -0.2534556309E+00
|
|
26 0.1751456630E-01
|
|
27 0.2359413439E+00
|
|
28 -0.2227230096E-12
|
|
29 -0.6781247021E-15
|
|
30 0.8092900629E-16
|
|
31 0.9964105825E-01
|
|
32 0.4617959089E+00
|
|
33 -0.1704496918E+00
|
|
34 -0.8036992006E-01
|
|
35 0.6587639721E-01
|
|
36 0.1362436565E-15
|
|
37 -0.5736110873E-01
|
|
38 0.4567655045E+00
|
|
39 0.9724080724E-15
|
|
40 -0.4420769387E-01
|
|
41 0.1626010730E+00
|
|
42 -0.1183933791E+00
|
|
43 -0.4908548374E+00
|
|
44 0.1742451844E-15
|
|
45 -0.5123824335E-15
|
|
46 0.9964105825E-01
|
|
47 0.4617959089E+00
|
|
48 -0.1704496918E+00
|
|
49 -0.8036992006E-01
|
|
50 -0.6587639721E-01
|
|
51 0.5058849756E-15
|
|
52 -0.5736110873E-01
|
|
53 -0.4567655045E+00
|
|
54 -0.9859969822E-16
|
|
55 -0.4420769387E-01
|
|
56 0.1626010730E+00
|
|
57 -0.1183933791E+00
|
|
58 0.4908548374E+00
|
|
59 -0.2174173325E-15
|
|
60 0.2118692006E-15
|
|
61 0.9964105825E-01
|
|
62 0.4617959089E+00
|
|
63 -0.1704496918E+00
|
|
64 0.8036992006E-01
|
|
65 0.6587639721E-01
|
|
66 0.1046981794E-14
|
|
67 0.5736110872E-01
|
|
68 0.4567655045E+00
|
|
69 -0.2366186790E-14
|
|
70 -0.4420769387E-01
|
|
71 0.1626010730E+00
|
|
72 -0.1183933791E+00
|
|
73 0.4908548374E+00
|
|
74 0.1668655786E-15
|
|
75 0.4761332115E-15
|
|
76 0.9964105825E-01
|
|
77 0.4617959089E+00
|
|
78 -0.1704496918E+00
|
|
79 0.8036992006E-01
|
|
80 -0.6587639721E-01
|
|
81 0.5937486496E-15
|
|
82 0.5736110873E-01
|
|
83 -0.4567655045E+00
|
|
84 -0.1265994160E-14
|
|
85 -0.4420769387E-01
|
|
86 0.1626010730E+00
|
|
87 -0.1183933791E+00
|
|
88 -0.4908548374E+00
|
|
89 -0.2337996027E-15
|
|
90 -0.2458192222E-15
|
|
91 -0.1264583516E+01
|
|
92 0.6841150484E+00
|
|
93 0.3251027176E-01
|
|
94 0.2017465187E+00
|
|
95 0.6441516509E-16
|
|
96 -0.1264583516E+01
|
|
97 0.6841150484E+00
|
|
98 0.3251027176E-01
|
|
99 -0.2017465187E+00
|
|
100 -0.2164181605E-15
|
|
101 -0.1264583516E+01
|
|
102 0.6841150484E+00
|
|
103 -0.3251027176E-01
|
|
104 0.2017465187E+00
|
|
105 0.6620776593E-15
|
|
106 -0.1264583516E+01
|
|
107 0.6841150484E+00
|
|
108 -0.3251027176E-01
|
|
109 -0.2017465187E+00
|
|
110 -0.4674962642E-16
|
|
Sym= 1
|
|
Ene= 1.60006610648908
|
|
Spin= Alpha
|
|
Occup= 1.164892728934710E-003
|
|
1 0.2156934911E-12
|
|
2 0.8553119239E-12
|
|
3 -0.1281285788E-11
|
|
4 0.2661797871E-12
|
|
5 -0.3649601178E+00
|
|
6 -0.5290771972E-15
|
|
7 -0.8521225208E-12
|
|
8 0.3041001685E-01
|
|
9 0.2757020617E-15
|
|
10 0.7347201884E-13
|
|
11 -0.2514452819E-12
|
|
12 0.1779732288E-12
|
|
13 0.1131754758E-01
|
|
14 -0.2368014125E-15
|
|
15 0.9672676386E-17
|
|
16 -0.3221888961E-12
|
|
17 -0.1300864334E-11
|
|
18 0.1582343700E-11
|
|
19 0.3887136911E-12
|
|
20 0.3649601178E+00
|
|
21 0.3546667143E-15
|
|
22 -0.9910119691E-12
|
|
23 -0.3041001685E-01
|
|
24 -0.2918243221E-16
|
|
25 0.7571599099E-13
|
|
26 0.3042067781E-12
|
|
27 -0.3799228034E-12
|
|
28 0.1131754758E-01
|
|
29 0.3125576947E-15
|
|
30 -0.4485399137E-15
|
|
31 0.2875883526E+00
|
|
32 0.1307845231E+01
|
|
33 -0.1491261885E+01
|
|
34 0.3100192551E+00
|
|
35 0.1145043602E-01
|
|
36 0.1911593210E-15
|
|
37 -0.4221813583E+00
|
|
38 0.9718764409E+00
|
|
39 0.7114250773E-16
|
|
40 0.5094633956E+00
|
|
41 -0.6249470004E-01
|
|
42 -0.4469686621E+00
|
|
43 0.3662574691E+00
|
|
44 -0.1830295615E-15
|
|
45 -0.2043610103E-15
|
|
46 -0.2875883526E+00
|
|
47 -0.1307845231E+01
|
|
48 0.1491261885E+01
|
|
49 -0.3100192551E+00
|
|
50 0.1145043602E-01
|
|
51 0.6539397565E-15
|
|
52 0.4221813583E+00
|
|
53 0.9718764409E+00
|
|
54 -0.6656792378E-15
|
|
55 -0.5094633956E+00
|
|
56 0.6249470004E-01
|
|
57 0.4469686621E+00
|
|
58 0.3662574691E+00
|
|
59 0.1868541184E-15
|
|
60 -0.1628725551E-15
|
|
61 -0.2875883526E+00
|
|
62 -0.1307845231E+01
|
|
63 0.1491261885E+01
|
|
64 0.3100192551E+00
|
|
65 -0.1145043602E-01
|
|
66 0.1463640380E-14
|
|
67 -0.4221813583E+00
|
|
68 -0.9718764409E+00
|
|
69 -0.1058486086E-14
|
|
70 -0.5094633956E+00
|
|
71 0.6249470004E-01
|
|
72 0.4469686621E+00
|
|
73 0.3662574691E+00
|
|
74 -0.4926040416E-16
|
|
75 0.1407540337E-16
|
|
76 0.2875883526E+00
|
|
77 0.1307845231E+01
|
|
78 -0.1491261885E+01
|
|
79 -0.3100192551E+00
|
|
80 -0.1145043602E-01
|
|
81 -0.9971525846E-15
|
|
82 0.4221813583E+00
|
|
83 -0.9718764409E+00
|
|
84 0.5888208507E-15
|
|
85 0.5094633956E+00
|
|
86 -0.6249470004E-01
|
|
87 -0.4469686621E+00
|
|
88 0.3662574691E+00
|
|
89 0.1776331433E-16
|
|
90 -0.2740216239E-16
|
|
91 -0.4956446276E+00
|
|
92 0.2125423745E+00
|
|
93 -0.5777342562E-01
|
|
94 0.9712244604E-01
|
|
95 -0.4548665159E-15
|
|
96 0.4956446277E+00
|
|
97 -0.2125423745E+00
|
|
98 0.5777342562E-01
|
|
99 0.9712244604E-01
|
|
100 -0.1135820654E-15
|
|
101 0.4956446276E+00
|
|
102 -0.2125423745E+00
|
|
103 -0.5777342562E-01
|
|
104 -0.9712244604E-01
|
|
105 -0.4487680312E-15
|
|
106 -0.4956446276E+00
|
|
107 0.2125423745E+00
|
|
108 0.5777342562E-01
|
|
109 -0.9712244604E-01
|
|
110 0.1674777726E-15
|
|
Sym= 1
|
|
Ene= 1.40131926507466
|
|
Spin= Alpha
|
|
Occup= 1.131573845399660E-003
|
|
1 0.1352667367E-11
|
|
2 0.5057136192E-11
|
|
3 -0.1556492404E-10
|
|
4 0.4682525284E-13
|
|
5 0.2264379922E+00
|
|
6 0.3825573778E-15
|
|
7 -0.2998379667E-11
|
|
8 -0.8063346332E+00
|
|
9 -0.4080473595E-15
|
|
10 0.2170109312E-12
|
|
11 -0.1858956175E-12
|
|
12 -0.3111534417E-13
|
|
13 -0.3795767598E+00
|
|
14 -0.6910624581E-16
|
|
15 0.1131236539E-15
|
|
16 -0.1432292962E-11
|
|
17 -0.5368004985E-11
|
|
18 0.1602386023E-10
|
|
19 0.1108345208E-12
|
|
20 0.2264379922E+00
|
|
21 -0.4453746084E-15
|
|
22 -0.3029328795E-11
|
|
23 -0.8063346332E+00
|
|
24 0.3982244336E-15
|
|
25 -0.1833581852E-12
|
|
26 0.2409131884E-12
|
|
27 -0.5755503365E-13
|
|
28 0.3795767598E+00
|
|
29 -0.5166686227E-15
|
|
30 0.7744049913E-15
|
|
31 0.4484762060E-01
|
|
32 0.2171145614E+00
|
|
33 -0.1614185376E+00
|
|
34 -0.5133662462E+00
|
|
35 -0.4803782040E+00
|
|
36 -0.1041464122E-15
|
|
37 0.6383440098E+00
|
|
38 0.2799155124E+00
|
|
39 -0.3104275810E-15
|
|
40 0.3036837240E+00
|
|
41 -0.3406915703E+00
|
|
42 0.3700784625E-01
|
|
43 0.1010803408E+00
|
|
44 0.1274281873E-15
|
|
45 0.2109358609E-15
|
|
46 -0.4484762060E-01
|
|
47 -0.2171145614E+00
|
|
48 0.1614185376E+00
|
|
49 0.5133662462E+00
|
|
50 -0.4803782040E+00
|
|
51 -0.3801099765E-15
|
|
52 -0.6383440098E+00
|
|
53 0.2799155124E+00
|
|
54 0.5175267697E-15
|
|
55 -0.3036837240E+00
|
|
56 0.3406915703E+00
|
|
57 -0.3700784625E-01
|
|
58 0.1010803408E+00
|
|
59 -0.3744443577E-15
|
|
60 0.1559976229E-15
|
|
61 0.4484762060E-01
|
|
62 0.2171145614E+00
|
|
63 -0.1614185376E+00
|
|
64 0.5133662462E+00
|
|
65 -0.4803782040E+00
|
|
66 -0.1462679231E-14
|
|
67 -0.6383440098E+00
|
|
68 0.2799155124E+00
|
|
69 0.1054995745E-14
|
|
70 0.3036837240E+00
|
|
71 -0.3406915703E+00
|
|
72 0.3700784625E-01
|
|
73 -0.1010803408E+00
|
|
74 0.3464673031E-16
|
|
75 -0.1978929529E-15
|
|
76 -0.4484762060E-01
|
|
77 -0.2171145614E+00
|
|
78 0.1614185376E+00
|
|
79 -0.5133662462E+00
|
|
80 -0.4803782040E+00
|
|
81 0.1450104512E-14
|
|
82 0.6383440098E+00
|
|
83 0.2799155124E+00
|
|
84 -0.3565916354E-15
|
|
85 -0.3036837240E+00
|
|
86 0.3406915703E+00
|
|
87 -0.3700784625E-01
|
|
88 -0.1010803408E+00
|
|
89 0.1300334880E-15
|
|
90 -0.1992280343E-15
|
|
91 0.5499366091E+00
|
|
92 -0.3357851620E+00
|
|
93 0.5996171118E-01
|
|
94 -0.2699911105E-01
|
|
95 0.6553605843E-15
|
|
96 -0.5499366091E+00
|
|
97 0.3357851620E+00
|
|
98 -0.5996171118E-01
|
|
99 -0.2699911105E-01
|
|
100 0.3294360519E-15
|
|
101 0.5499366091E+00
|
|
102 -0.3357851620E+00
|
|
103 -0.5996171118E-01
|
|
104 -0.2699911105E-01
|
|
105 0.5204160815E-15
|
|
106 -0.5499366091E+00
|
|
107 0.3357851620E+00
|
|
108 0.5996171118E-01
|
|
109 -0.2699911105E-01
|
|
110 -0.7736108373E-15
|
|
Sym= 1
|
|
Ene= 0.884397336899762
|
|
Spin= Alpha
|
|
Occup= 1.026038846695090E-003
|
|
1 -0.3987513896E-15
|
|
2 -0.1913438214E-14
|
|
3 0.3834899095E-14
|
|
4 -0.6572585878E-15
|
|
5 0.9417155625E-15
|
|
6 -0.3965921188E+00
|
|
7 0.5816493840E-15
|
|
8 -0.2197770797E-14
|
|
9 0.1242211440E+01
|
|
10 -0.1441932510E-15
|
|
11 0.3852814136E-15
|
|
12 -0.2410881971E-15
|
|
13 0.3005436130E-15
|
|
14 0.4914678071E+00
|
|
15 -0.1547755610E-14
|
|
16 0.6989816899E-15
|
|
17 0.7117611633E-15
|
|
18 -0.4039716270E-14
|
|
19 0.5056509152E-15
|
|
20 0.1046266254E-15
|
|
21 -0.3965921188E+00
|
|
22 0.4630706456E-15
|
|
23 0.4436786872E-15
|
|
24 0.1242211440E+01
|
|
25 -0.1052298540E-15
|
|
26 -0.3890823715E-16
|
|
27 0.1441380566E-15
|
|
28 0.4516722862E-15
|
|
29 -0.4914678071E+00
|
|
30 0.2242830396E-14
|
|
31 0.7032495389E-15
|
|
32 0.2564399967E-14
|
|
33 -0.8964181671E-14
|
|
34 0.7529881719E-15
|
|
35 -0.2193105012E-15
|
|
36 -0.2249957782E-01
|
|
37 -0.3206473370E-14
|
|
38 -0.1058621441E-14
|
|
39 -0.3954875900E+00
|
|
40 -0.4190783043E-15
|
|
41 -0.8014497372E-15
|
|
42 0.1220528164E-14
|
|
43 0.6447883934E-15
|
|
44 0.2204449323E+00
|
|
45 0.3613354006E+00
|
|
46 -0.1066196901E-14
|
|
47 -0.1887983102E-14
|
|
48 0.6930423145E-14
|
|
49 0.1115223162E-15
|
|
50 -0.4749365620E-16
|
|
51 -0.2249957782E-01
|
|
52 0.5481775095E-14
|
|
53 -0.1606903991E-14
|
|
54 -0.3954875900E+00
|
|
55 -0.5490740382E-15
|
|
56 0.7543101168E-15
|
|
57 -0.2052360609E-15
|
|
58 -0.7079450163E-15
|
|
59 0.2204449323E+00
|
|
60 -0.3613354006E+00
|
|
61 0.4599886560E-16
|
|
62 -0.7341875385E-15
|
|
63 0.8300506005E-14
|
|
64 -0.3158407945E-15
|
|
65 0.3608705971E-16
|
|
66 -0.2249957782E-01
|
|
67 -0.2380559601E-14
|
|
68 -0.4508077710E-15
|
|
69 -0.3954875900E+00
|
|
70 -0.1048681086E-14
|
|
71 0.1552231922E-14
|
|
72 -0.5035509586E-15
|
|
73 0.5583103306E-15
|
|
74 -0.2204449323E+00
|
|
75 0.3613354006E+00
|
|
76 -0.6635718054E-15
|
|
77 -0.4151971462E-15
|
|
78 -0.4450310527E-14
|
|
79 0.9054919119E-15
|
|
80 0.1295056041E-14
|
|
81 -0.2249957782E-01
|
|
82 0.4631287916E-14
|
|
83 -0.2351928035E-15
|
|
84 -0.3954875900E+00
|
|
85 0.2131755439E-15
|
|
86 -0.4251652171E-15
|
|
87 0.2119896554E-15
|
|
88 0.7338122109E-15
|
|
89 -0.2204449323E+00
|
|
90 -0.3613354006E+00
|
|
91 0.2921359919E-14
|
|
92 -0.5053203391E-15
|
|
93 0.1008302704E-14
|
|
94 0.1077138364E-17
|
|
95 0.5248077868E-01
|
|
96 -0.2951140152E-14
|
|
97 0.2210762752E-14
|
|
98 -0.1044181769E-14
|
|
99 -0.4998209097E-15
|
|
100 0.5248077868E-01
|
|
101 -0.1274098631E-14
|
|
102 0.1364068827E-16
|
|
103 0.6490205294E-15
|
|
104 -0.1843348620E-16
|
|
105 0.5248077868E-01
|
|
106 0.1822205868E-16
|
|
107 -0.1071998255E-14
|
|
108 -0.6770776708E-15
|
|
109 -0.3729867273E-16
|
|
110 0.5248077868E-01
|
|
Sym= 1
|
|
Ene= 0.808890219478450
|
|
Spin= Alpha
|
|
Occup= 9.829748461918459E-004
|
|
1 0.5298643158E-15
|
|
2 -0.1527563074E-14
|
|
3 0.1924624014E-14
|
|
4 -0.1682334593E-15
|
|
5 0.2682965948E-15
|
|
6 0.2390860265E-14
|
|
7 -0.5748641854E-15
|
|
8 0.4453521485E-15
|
|
9 -0.7326493280E-14
|
|
10 -0.9572989318E-15
|
|
11 0.5865544107E-15
|
|
12 0.3707446485E-15
|
|
13 0.4105057017E-15
|
|
14 -0.3854160888E-14
|
|
15 -0.4219411830E+00
|
|
16 -0.2081690350E-15
|
|
17 -0.1627115811E-14
|
|
18 0.3605347977E-15
|
|
19 0.2369266286E-15
|
|
20 -0.5837542091E-15
|
|
21 0.4337692542E-14
|
|
22 0.1180745060E-14
|
|
23 -0.8284799477E-15
|
|
24 -0.1083116391E-13
|
|
25 0.2462863542E-15
|
|
26 -0.3039042595E-15
|
|
27 0.5761803273E-16
|
|
28 0.3205940560E-15
|
|
29 0.6187377597E-14
|
|
30 0.4219411830E+00
|
|
31 0.7689536182E-15
|
|
32 0.3092738732E-14
|
|
33 -0.1002859543E-13
|
|
34 -0.2917135584E-16
|
|
35 -0.2267665705E-15
|
|
36 -0.3263777809E+00
|
|
37 -0.2988272892E-14
|
|
38 0.1903203159E-14
|
|
39 0.1142552071E+01
|
|
40 -0.5338167522E-15
|
|
41 0.5191824225E-15
|
|
42 0.1463429860E-16
|
|
43 -0.2874936866E-15
|
|
44 0.1338452803E+00
|
|
45 -0.2814602256E+00
|
|
46 -0.7955413044E-16
|
|
47 0.1338824713E-14
|
|
48 -0.6511647269E-15
|
|
49 -0.1016167898E-14
|
|
50 -0.1681483224E-16
|
|
51 0.3263777809E+00
|
|
52 0.1236046433E-14
|
|
53 0.1475458552E-14
|
|
54 -0.1142552071E+01
|
|
55 -0.7717334791E-15
|
|
56 0.1685723274E-14
|
|
57 -0.9139898296E-15
|
|
58 0.9062229863E-15
|
|
59 -0.1338452803E+00
|
|
60 -0.2814602256E+00
|
|
61 -0.4873986626E-15
|
|
62 0.1217249765E-15
|
|
63 0.6183735087E-14
|
|
64 0.7031683939E-16
|
|
65 0.1416799606E-16
|
|
66 0.3263777809E+00
|
|
67 -0.4047212321E-14
|
|
68 -0.2708367236E-14
|
|
69 -0.1142552071E+01
|
|
70 0.5189534148E-15
|
|
71 0.4249569972E-15
|
|
72 -0.9439103809E-15
|
|
73 -0.1619905077E-14
|
|
74 0.1338452803E+00
|
|
75 0.2814602256E+00
|
|
76 0.2353500049E-15
|
|
77 0.1197597697E-14
|
|
78 -0.3776762835E-14
|
|
79 -0.1890884437E-15
|
|
80 -0.3649579890E-16
|
|
81 -0.3263777809E+00
|
|
82 -0.1639314845E-14
|
|
83 0.4737356947E-15
|
|
84 0.1142552071E+01
|
|
85 0.1259660873E-15
|
|
86 -0.4859764453E-15
|
|
87 0.3600103924E-15
|
|
88 0.6304245183E-15
|
|
89 -0.1338452803E+00
|
|
90 0.2814602256E+00
|
|
91 0.1585871169E-15
|
|
92 -0.8957681215E-15
|
|
93 0.2206820012E-15
|
|
94 0.2362521446E-15
|
|
95 -0.1449816003E+00
|
|
96 -0.9573307092E-15
|
|
97 0.9357040845E-15
|
|
98 -0.5132545499E-15
|
|
99 -0.6647949852E-15
|
|
100 0.1449816003E+00
|
|
101 0.2034162141E-15
|
|
102 0.1547681262E-14
|
|
103 0.9565032589E-15
|
|
104 -0.2753172597E-15
|
|
105 0.1449816003E+00
|
|
106 0.1718041003E-14
|
|
107 0.4806084156E-15
|
|
108 -0.3277240763E-15
|
|
109 0.4485589928E-15
|
|
110 -0.1449816003E+00
|
|
Sym= 1
|
|
Ene= 2.17419638421224
|
|
Spin= Alpha
|
|
Occup= 9.298562868665750E-004
|
|
1 0.3919580239E+00
|
|
2 0.1566879808E+01
|
|
3 -0.2131548223E+01
|
|
4 0.4713152366E+00
|
|
5 -0.4386512386E-11
|
|
6 0.1273544903E-15
|
|
7 -0.1329385972E+01
|
|
8 0.1761315281E-10
|
|
9 -0.7861399479E-16
|
|
10 -0.7429436151E-03
|
|
11 -0.3987522626E+00
|
|
12 0.3994952063E+00
|
|
13 0.4137188795E-11
|
|
14 0.2725310390E-16
|
|
15 -0.2326305657E-16
|
|
16 -0.3919580239E+00
|
|
17 -0.1566879808E+01
|
|
18 0.2131548223E+01
|
|
19 0.4713152366E+00
|
|
20 0.2852552305E-11
|
|
21 0.3520134339E-16
|
|
22 -0.1329385972E+01
|
|
23 -0.2200536771E-11
|
|
24 0.2575735174E-16
|
|
25 0.7429436151E-03
|
|
26 0.3987522626E+00
|
|
27 -0.3994952063E+00
|
|
28 0.3081944285E-11
|
|
29 0.1333805012E-16
|
|
30 0.2026508409E-16
|
|
31 0.2216355923E+00
|
|
32 0.9454788756E+00
|
|
33 0.1285869877E+00
|
|
34 -0.3016736446E+00
|
|
35 -0.5327313340E+00
|
|
36 0.2382952022E-16
|
|
37 0.8631068400E+00
|
|
38 0.5652632474E-01
|
|
39 -0.4517306922E-16
|
|
40 -0.5918051491E-01
|
|
41 -0.2054958176E+00
|
|
42 0.2646762587E+00
|
|
43 0.1836386219E-01
|
|
44 -0.3776087270E-16
|
|
45 -0.9163596686E-17
|
|
46 0.2216355923E+00
|
|
47 0.9454788756E+00
|
|
48 0.1285869877E+00
|
|
49 -0.3016736446E+00
|
|
50 0.5327313341E+00
|
|
51 -0.3808473688E-16
|
|
52 0.8631068400E+00
|
|
53 -0.5652632476E-01
|
|
54 0.7602915314E-16
|
|
55 -0.5918051490E-01
|
|
56 -0.2054958177E+00
|
|
57 0.2646762587E+00
|
|
58 -0.1836386219E-01
|
|
59 0.1867752545E-17
|
|
60 -0.8249488056E-16
|
|
61 -0.2216355923E+00
|
|
62 -0.9454788755E+00
|
|
63 -0.1285869877E+00
|
|
64 -0.3016736446E+00
|
|
65 0.5327313340E+00
|
|
66 0.4032001439E-16
|
|
67 0.8631068400E+00
|
|
68 -0.5652632474E-01
|
|
69 -0.4683991781E-16
|
|
70 0.5918051491E-01
|
|
71 0.2054958176E+00
|
|
72 -0.2646762587E+00
|
|
73 0.1836386220E-01
|
|
74 0.2782379785E-16
|
|
75 0.5857892827E-16
|
|
76 -0.2216355923E+00
|
|
77 -0.9454788756E+00
|
|
78 -0.1285869877E+00
|
|
79 -0.3016736446E+00
|
|
80 -0.5327313341E+00
|
|
81 0.1540800536E-16
|
|
82 0.8631068400E+00
|
|
83 0.5652632476E-01
|
|
84 -0.1242287942E-16
|
|
85 0.5918051490E-01
|
|
86 0.2054958177E+00
|
|
87 -0.2646762587E+00
|
|
88 -0.1836386219E-01
|
|
89 -0.3223958017E-16
|
|
90 0.4501503511E-16
|
|
91 0.3920666596E+00
|
|
92 -0.4699165412E-01
|
|
93 0.1037926905E-02
|
|
94 -0.3176531544E-01
|
|
95 0.1435954206E-16
|
|
96 0.3920666596E+00
|
|
97 -0.4699165412E-01
|
|
98 0.1037926905E-02
|
|
99 0.3176531543E-01
|
|
100 -0.1394733124E-16
|
|
101 -0.3920666596E+00
|
|
102 0.4699165413E-01
|
|
103 0.1037926906E-02
|
|
104 0.3176531544E-01
|
|
105 -0.1184802034E-16
|
|
106 -0.3920666596E+00
|
|
107 0.4699165411E-01
|
|
108 0.1037926904E-02
|
|
109 -0.3176531543E-01
|
|
110 -0.5566501955E-17
|
|
Sym= 1
|
|
Ene= 1.44231895069212
|
|
Spin= Alpha
|
|
Occup= 9.295858584146210E-004
|
|
1 0.9179121605E-12
|
|
2 0.4012152757E-11
|
|
3 0.6337307335E-12
|
|
4 0.2687687020E-11
|
|
5 0.5505641933E+00
|
|
6 -0.3427257457E-16
|
|
7 -0.5247629446E-11
|
|
8 -0.1518005892E+01
|
|
9 0.3967765068E-16
|
|
10 -0.1736509782E-12
|
|
11 -0.1503846349E-11
|
|
12 0.1677497201E-11
|
|
13 -0.5390665189E+00
|
|
14 -0.1157122901E-16
|
|
15 0.1143533320E-15
|
|
16 -0.3263587711E-11
|
|
17 -0.1270784547E-10
|
|
18 0.2296498545E-10
|
|
19 0.2523178785E-11
|
|
20 -0.5505641933E+00
|
|
21 0.1401050738E-17
|
|
22 -0.9738736632E-11
|
|
23 0.1518005892E+01
|
|
24 0.4166798300E-16
|
|
25 -0.1110148451E-12
|
|
26 0.2831154018E-11
|
|
27 -0.2720139299E-11
|
|
28 -0.5390665189E+00
|
|
29 0.1930446468E-16
|
|
30 0.7961526082E-17
|
|
31 0.2866291274E+00
|
|
32 0.1221467713E+01
|
|
33 -0.6892983875E+00
|
|
34 -0.3481332203E+00
|
|
35 -0.4141239468E+00
|
|
36 -0.5206414968E-17
|
|
37 0.1192122863E+00
|
|
38 0.3402289941E+00
|
|
39 0.5351954149E-16
|
|
40 0.8148570470E-01
|
|
41 -0.2298084842E+00
|
|
42 0.1483228131E+00
|
|
43 -0.6402848075E-01
|
|
44 0.1506781509E-15
|
|
45 -0.8972615327E-17
|
|
46 -0.2866291274E+00
|
|
47 -0.1221467713E+01
|
|
48 0.6892983875E+00
|
|
49 0.3481332202E+00
|
|
50 -0.4141239468E+00
|
|
51 -0.3810607452E-16
|
|
52 -0.1192122863E+00
|
|
53 0.3402289941E+00
|
|
54 -0.2181668723E-16
|
|
55 -0.8148570470E-01
|
|
56 0.2298084842E+00
|
|
57 -0.1483228131E+00
|
|
58 -0.6402848075E-01
|
|
59 -0.5335445662E-16
|
|
60 0.6932968467E-16
|
|
61 -0.2866291274E+00
|
|
62 -0.1221467713E+01
|
|
63 0.6892983875E+00
|
|
64 -0.3481332203E+00
|
|
65 0.4141239468E+00
|
|
66 -0.5788089152E-16
|
|
67 0.1192122863E+00
|
|
68 -0.3402289941E+00
|
|
69 -0.1453538910E-15
|
|
70 -0.8148570470E-01
|
|
71 0.2298084842E+00
|
|
72 -0.1483228131E+00
|
|
73 -0.6402848075E-01
|
|
74 0.1178938800E-15
|
|
75 0.1547387435E-16
|
|
76 0.2866291274E+00
|
|
77 0.1221467713E+01
|
|
78 -0.6892983875E+00
|
|
79 0.3481332202E+00
|
|
80 0.4141239467E+00
|
|
81 0.1062830027E-15
|
|
82 -0.1192122863E+00
|
|
83 -0.3402289941E+00
|
|
84 -0.1056391945E-15
|
|
85 0.8148570470E-01
|
|
86 -0.2298084842E+00
|
|
87 0.1483228131E+00
|
|
88 -0.6402848075E-01
|
|
89 0.1383729759E-17
|
|
90 0.3826789458E-17
|
|
91 -0.3523732951E-01
|
|
92 0.1367468675E+00
|
|
93 -0.9514126884E-02
|
|
94 0.6589477803E-01
|
|
95 0.4157977129E-16
|
|
96 0.3523732953E-01
|
|
97 -0.1367468675E+00
|
|
98 0.9514126882E-02
|
|
99 0.6589477803E-01
|
|
100 0.1936091984E-16
|
|
101 0.3523732951E-01
|
|
102 -0.1367468675E+00
|
|
103 -0.9514126882E-02
|
|
104 -0.6589477803E-01
|
|
105 0.2551495082E-16
|
|
106 -0.3523732953E-01
|
|
107 0.1367468675E+00
|
|
108 0.9514126884E-02
|
|
109 -0.6589477803E-01
|
|
110 0.8768382216E-16
|
|
Sym= 1
|
|
Ene= 0.642245079385131
|
|
Spin= Alpha
|
|
Occup= 9.248515967206450E-004
|
|
1 -0.6666944250E-15
|
|
2 -0.1577588138E-15
|
|
3 -0.1392657918E-15
|
|
4 -0.2936256878E-15
|
|
5 -0.3081209582E-15
|
|
6 -0.2554549990E+00
|
|
7 0.3820981887E-15
|
|
8 0.1612280546E-16
|
|
9 0.1732630828E+00
|
|
10 0.5301973297E-16
|
|
11 0.1141896240E-15
|
|
12 -0.1672093010E-15
|
|
13 -0.1919036541E-15
|
|
14 -0.1166022869E+00
|
|
15 0.2018646523E-15
|
|
16 -0.8441885596E-15
|
|
17 -0.9987967387E-15
|
|
18 0.1287176645E-14
|
|
19 0.3347850914E-15
|
|
20 -0.2599006375E-15
|
|
21 0.2554549990E+00
|
|
22 -0.3079359929E-15
|
|
23 0.4961107617E-16
|
|
24 -0.1732630828E+00
|
|
25 -0.1656362949E-15
|
|
26 0.2042337772E-16
|
|
27 0.1452129732E-15
|
|
28 0.3470158845E-15
|
|
29 -0.1166022869E+00
|
|
30 0.1399438496E-15
|
|
31 -0.4385792808E-15
|
|
32 0.8513719806E-15
|
|
33 -0.2579931938E-14
|
|
34 0.5080844633E-15
|
|
35 0.1039683918E-16
|
|
36 -0.2829198163E-01
|
|
37 -0.1465763616E-14
|
|
38 -0.1459628200E-14
|
|
39 -0.4278148960E+00
|
|
40 -0.5806577241E-15
|
|
41 0.2566679179E-15
|
|
42 0.3239897160E-15
|
|
43 0.4963996319E-15
|
|
44 -0.7133881041E+00
|
|
45 -0.1840746895E+00
|
|
46 -0.6741775160E-15
|
|
47 -0.5904307861E-15
|
|
48 0.1181971085E-14
|
|
49 -0.3578535683E-15
|
|
50 -0.5292260017E-15
|
|
51 -0.2829198163E-01
|
|
52 0.3531001403E-15
|
|
53 0.8253200243E-16
|
|
54 -0.4278148960E+00
|
|
55 -0.2657222130E-15
|
|
56 0.2209580757E-16
|
|
57 0.2436263815E-15
|
|
58 0.1216435093E-15
|
|
59 -0.7133881041E+00
|
|
60 0.1840746895E+00
|
|
61 0.2614538791E-15
|
|
62 -0.7644044136E-15
|
|
63 0.3018963596E-14
|
|
64 0.1020206529E-14
|
|
65 -0.1989636355E-15
|
|
66 0.2829198163E-01
|
|
67 -0.1339252498E-14
|
|
68 0.6773504406E-15
|
|
69 0.4278148960E+00
|
|
70 -0.6112872232E-15
|
|
71 0.1199412337E-14
|
|
72 -0.5881250231E-15
|
|
73 0.2043133333E-15
|
|
74 -0.7133881041E+00
|
|
75 0.1840746895E+00
|
|
76 0.8342109434E-15
|
|
77 0.7062509671E-15
|
|
78 -0.1870029245E-14
|
|
79 0.1834465321E-15
|
|
80 -0.3872906610E-15
|
|
81 0.2829198163E-01
|
|
82 0.2845516363E-15
|
|
83 -0.1861199619E-15
|
|
84 0.4278148960E+00
|
|
85 0.1474003686E-17
|
|
86 -0.1389652815E-15
|
|
87 0.1374913018E-15
|
|
88 0.2539677803E-15
|
|
89 -0.7133881041E+00
|
|
90 -0.1840746895E+00
|
|
91 0.1710724984E-14
|
|
92 -0.9488987990E-15
|
|
93 0.4717371488E-15
|
|
94 -0.4435134445E-15
|
|
95 0.1708583521E-01
|
|
96 -0.2383750186E-15
|
|
97 -0.3978346249E-15
|
|
98 0.1123240931E-15
|
|
99 -0.1861718295E-15
|
|
100 0.1708583521E-01
|
|
101 -0.1896170161E-14
|
|
102 0.1090385584E-14
|
|
103 0.5936590924E-15
|
|
104 0.6048460810E-15
|
|
105 -0.1708583521E-01
|
|
106 -0.1332571529E-14
|
|
107 0.1460582870E-14
|
|
108 0.2097920317E-15
|
|
109 -0.6429008851E-15
|
|
110 -0.1708583521E-01
|
|
Sym= 1
|
|
Ene= 2.17457223432591
|
|
Spin= Alpha
|
|
Occup= 7.817677737370090E-004
|
|
1 -0.2549655173E-01
|
|
2 -0.1847766148E+00
|
|
3 0.3764523916E-01
|
|
4 -0.2506969155E+00
|
|
5 0.2871064782E-11
|
|
6 -0.1661702056E-14
|
|
7 0.2037880109E+00
|
|
8 -0.7150749972E-11
|
|
9 0.6461516622E-15
|
|
10 -0.8807342039E-01
|
|
11 -0.4280542251E+00
|
|
12 0.5161276455E+00
|
|
13 -0.2848857071E-11
|
|
14 -0.1207547864E-14
|
|
15 0.5126208445E-15
|
|
16 0.2549655173E-01
|
|
17 0.1847766148E+00
|
|
18 -0.3764523915E-01
|
|
19 -0.2506969155E+00
|
|
20 -0.3118844111E-11
|
|
21 -0.2304962443E-15
|
|
22 0.2037880109E+00
|
|
23 0.9434631735E-11
|
|
24 0.1443089108E-14
|
|
25 0.8807342039E-01
|
|
26 0.4280542251E+00
|
|
27 -0.5161276455E+00
|
|
28 -0.3007766137E-11
|
|
29 0.1017775871E-15
|
|
30 -0.3495449132E-15
|
|
31 0.1840634882E+00
|
|
32 0.9108924596E+00
|
|
33 -0.7332402358E+00
|
|
34 -0.1254469673E+00
|
|
35 -0.9041008271E-01
|
|
36 -0.8850948092E-16
|
|
37 -0.3546266487E+00
|
|
38 0.7541852447E+00
|
|
39 0.1158647297E-14
|
|
40 0.1639510988E+00
|
|
41 0.3478290585E+00
|
|
42 -0.5117801732E+00
|
|
43 0.4732677190E-01
|
|
44 -0.5600473535E-15
|
|
45 0.8082494709E-15
|
|
46 0.1840634882E+00
|
|
47 0.9108924596E+00
|
|
48 -0.7332402358E+00
|
|
49 -0.1254469673E+00
|
|
50 0.9041008270E-01
|
|
51 0.1496457543E-14
|
|
52 -0.3546266487E+00
|
|
53 -0.7541852447E+00
|
|
54 -0.2237756390E-14
|
|
55 0.1639510988E+00
|
|
56 0.3478290585E+00
|
|
57 -0.5117801732E+00
|
|
58 -0.4732677190E-01
|
|
59 -0.4366039837E-15
|
|
60 0.1378771605E-14
|
|
61 -0.1840634882E+00
|
|
62 -0.9108924596E+00
|
|
63 0.7332402358E+00
|
|
64 -0.1254469673E+00
|
|
65 0.9041008271E-01
|
|
66 0.2904962178E-14
|
|
67 -0.3546266487E+00
|
|
68 -0.7541852447E+00
|
|
69 -0.3947605959E-14
|
|
70 -0.1639510988E+00
|
|
71 -0.3478290585E+00
|
|
72 0.5117801732E+00
|
|
73 0.4732677190E-01
|
|
74 -0.5832989443E-15
|
|
75 0.5635259260E-15
|
|
76 -0.1840634882E+00
|
|
77 -0.9108924596E+00
|
|
78 0.7332402358E+00
|
|
79 -0.1254469673E+00
|
|
80 -0.9041008270E-01
|
|
81 -0.2667820051E-16
|
|
82 -0.3546266487E+00
|
|
83 0.7541852447E+00
|
|
84 -0.6620195427E-16
|
|
85 -0.1639510988E+00
|
|
86 -0.3478290585E+00
|
|
87 0.5117801732E+00
|
|
88 -0.4732677190E-01
|
|
89 -0.8192308392E-15
|
|
90 -0.5880663233E-15
|
|
91 -0.1145891432E+01
|
|
92 0.6178719791E+00
|
|
93 -0.1225752917E+00
|
|
94 0.1676668807E+00
|
|
95 -0.3574434238E-15
|
|
96 -0.1145891432E+01
|
|
97 0.6178719791E+00
|
|
98 -0.1225752917E+00
|
|
99 -0.1676668807E+00
|
|
100 0.2148803356E-15
|
|
101 0.1145891432E+01
|
|
102 -0.6178719791E+00
|
|
103 -0.1225752917E+00
|
|
104 -0.1676668807E+00
|
|
105 0.6882413180E-16
|
|
106 0.1145891432E+01
|
|
107 -0.6178719791E+00
|
|
108 -0.1225752917E+00
|
|
109 0.1676668807E+00
|
|
110 0.4613977564E-15
|
|
Sym= 1
|
|
Ene= 2.10480292395569
|
|
Spin= Alpha
|
|
Occup= 7.743073537304130E-004
|
|
1 -0.8690324295E-01
|
|
2 -0.3057462991E+00
|
|
3 0.4305825921E+00
|
|
4 -0.1875596684E+00
|
|
5 -0.1143973920E-12
|
|
6 0.7695440098E-15
|
|
7 0.6863640640E+00
|
|
8 0.2100668792E-11
|
|
9 -0.7100272716E-15
|
|
10 -0.1125322408E+00
|
|
11 0.4722934914E+00
|
|
12 -0.3597613107E+00
|
|
13 0.3118561362E-12
|
|
14 0.2608563988E-15
|
|
15 -0.8230056788E-15
|
|
16 -0.8690324295E-01
|
|
17 -0.3057462991E+00
|
|
18 0.4305825921E+00
|
|
19 0.1875596684E+00
|
|
20 0.1333619780E-12
|
|
21 0.4119608732E-15
|
|
22 -0.6863640640E+00
|
|
23 -0.2060584172E-11
|
|
24 -0.2604434037E-14
|
|
25 -0.1125322408E+00
|
|
26 0.4722934914E+00
|
|
27 -0.3597613107E+00
|
|
28 0.3259959770E-12
|
|
29 -0.1019313871E-15
|
|
30 0.4479850197E-15
|
|
31 0.1435166490E+00
|
|
32 0.5571499863E+00
|
|
33 -0.4247300259E+00
|
|
34 0.6584928028E+00
|
|
35 0.4222362354E+00
|
|
36 0.7585073979E-15
|
|
37 -0.1052104804E+01
|
|
38 -0.1929693716E+00
|
|
39 -0.1297826958E-14
|
|
40 -0.4143122773E+00
|
|
41 0.2046228030E+00
|
|
42 0.2096894743E+00
|
|
43 -0.1176903588E+00
|
|
44 0.7309638178E-16
|
|
45 0.4894856097E-15
|
|
46 0.1435166490E+00
|
|
47 0.5571499863E+00
|
|
48 -0.4247300259E+00
|
|
49 0.6584928028E+00
|
|
50 -0.4222362354E+00
|
|
51 -0.5093428007E-15
|
|
52 -0.1052104804E+01
|
|
53 0.1929693716E+00
|
|
54 0.1122973560E-14
|
|
55 -0.4143122773E+00
|
|
56 0.2046228030E+00
|
|
57 0.2096894743E+00
|
|
58 0.1176903588E+00
|
|
59 0.1791477316E-15
|
|
60 0.6332028012E-15
|
|
61 0.1435166490E+00
|
|
62 0.5571499863E+00
|
|
63 -0.4247300259E+00
|
|
64 -0.6584928028E+00
|
|
65 0.4222362354E+00
|
|
66 -0.8408665413E-15
|
|
67 0.1052104804E+01
|
|
68 -0.1929693716E+00
|
|
69 0.1892613848E-14
|
|
70 -0.4143122773E+00
|
|
71 0.2046228030E+00
|
|
72 0.2096894743E+00
|
|
73 0.1176903588E+00
|
|
74 0.6126956440E-15
|
|
75 -0.9725905332E-15
|
|
76 0.1435166490E+00
|
|
77 0.5571499863E+00
|
|
78 -0.4247300259E+00
|
|
79 -0.6584928028E+00
|
|
80 -0.4222362354E+00
|
|
81 0.8220023937E-16
|
|
82 0.1052104804E+01
|
|
83 0.1929693716E+00
|
|
84 0.9537405520E-16
|
|
85 -0.4143122773E+00
|
|
86 0.2046228030E+00
|
|
87 0.2096894743E+00
|
|
88 -0.1176903588E+00
|
|
89 0.6349535729E-15
|
|
90 0.1027354116E-14
|
|
91 -0.3872817279E+00
|
|
92 0.2433261576E+00
|
|
93 0.3424802717E-01
|
|
94 0.1152297222E+00
|
|
95 0.3449083394E-15
|
|
96 -0.3872817279E+00
|
|
97 0.2433261576E+00
|
|
98 0.3424802717E-01
|
|
99 -0.1152297222E+00
|
|
100 -0.4557753664E-15
|
|
101 -0.3872817279E+00
|
|
102 0.2433261576E+00
|
|
103 -0.3424802717E-01
|
|
104 0.1152297222E+00
|
|
105 0.4208170090E-17
|
|
106 -0.3872817279E+00
|
|
107 0.2433261576E+00
|
|
108 -0.3424802717E-01
|
|
109 -0.1152297222E+00
|
|
110 0.4416642598E-16
|
|
Sym= 1
|
|
Ene= 1.80002112438558
|
|
Spin= Alpha
|
|
Occup= 7.279686067263200E-004
|
|
1 -0.5581405941E-12
|
|
2 -0.2084089769E-11
|
|
3 0.6279322927E-11
|
|
4 -0.3372431336E-13
|
|
5 -0.2820791242E+00
|
|
6 0.9359431859E-15
|
|
7 0.1240008514E-11
|
|
8 0.6289911493E+00
|
|
9 -0.9547616391E-15
|
|
10 -0.7399138754E-13
|
|
11 0.1292603665E-12
|
|
12 -0.5526899018E-13
|
|
13 0.2417818079E+00
|
|
14 0.2828841950E-16
|
|
15 0.1183988352E-15
|
|
16 0.5306328680E-12
|
|
17 0.1981547352E-11
|
|
18 -0.6154704561E-11
|
|
19 -0.2850846971E-14
|
|
20 -0.2820791242E+00
|
|
21 -0.1117775493E-14
|
|
22 0.1068995146E-11
|
|
23 0.6289911493E+00
|
|
24 0.3313267103E-14
|
|
25 0.1014889775E-12
|
|
26 -0.7488239211E-13
|
|
27 -0.2660659662E-13
|
|
28 -0.2417818079E+00
|
|
29 -0.8596630291E-15
|
|
30 -0.6622044359E-15
|
|
31 -0.5285106017E+00
|
|
32 -0.2169216065E+01
|
|
33 0.1904033658E+01
|
|
34 -0.2207754739E+00
|
|
35 0.6019961728E-01
|
|
36 -0.5817991313E-15
|
|
37 0.7186994447E+00
|
|
38 -0.2910652291E+00
|
|
39 0.7868397500E-15
|
|
40 0.2996628018E+00
|
|
41 0.3560080231E-01
|
|
42 -0.3352636041E+00
|
|
43 0.1616179756E-01
|
|
44 0.6703964720E-15
|
|
45 -0.2209611552E-15
|
|
46 0.5285106017E+00
|
|
47 0.2169216065E+01
|
|
48 -0.1904033658E+01
|
|
49 0.2207754739E+00
|
|
50 0.6019961728E-01
|
|
51 -0.8652788402E-15
|
|
52 -0.7186994447E+00
|
|
53 -0.2910652291E+00
|
|
54 0.1142901233E-14
|
|
55 -0.2996628018E+00
|
|
56 -0.3560080231E-01
|
|
57 0.3352636041E+00
|
|
58 0.1616179756E-01
|
|
59 -0.1570956385E-15
|
|
60 -0.4832768051E-15
|
|
61 -0.5285106017E+00
|
|
62 -0.2169216065E+01
|
|
63 0.1904033658E+01
|
|
64 0.2207754739E+00
|
|
65 0.6019961728E-01
|
|
66 0.6982106639E-15
|
|
67 -0.7186994447E+00
|
|
68 -0.2910652291E+00
|
|
69 -0.2299049269E-14
|
|
70 0.2996628018E+00
|
|
71 0.3560080231E-01
|
|
72 -0.3352636041E+00
|
|
73 -0.1616179756E-01
|
|
74 -0.4286549978E-16
|
|
75 0.5373916642E-15
|
|
76 0.5285106017E+00
|
|
77 0.2169216065E+01
|
|
78 -0.1904033658E+01
|
|
79 -0.2207754739E+00
|
|
80 0.6019961728E-01
|
|
81 -0.8200569819E-15
|
|
82 0.7186994447E+00
|
|
83 -0.2910652291E+00
|
|
84 0.8164648686E-16
|
|
85 -0.2996628018E+00
|
|
86 -0.3560080231E-01
|
|
87 0.3352636041E+00
|
|
88 -0.1616179756E-01
|
|
89 -0.4288252681E-15
|
|
90 -0.6996416622E-15
|
|
91 0.2194851371E+00
|
|
92 -0.2414882442E+00
|
|
93 -0.1407459098E-01
|
|
94 -0.1862517670E+00
|
|
95 -0.3321529997E-15
|
|
96 -0.2194851371E+00
|
|
97 0.2414882442E+00
|
|
98 0.1407459098E-01
|
|
99 -0.1862517670E+00
|
|
100 -0.9015480058E-15
|
|
101 0.2194851371E+00
|
|
102 -0.2414882442E+00
|
|
103 0.1407459098E-01
|
|
104 -0.1862517670E+00
|
|
105 0.8313365952E-15
|
|
106 -0.2194851371E+00
|
|
107 0.2414882442E+00
|
|
108 -0.1407459098E-01
|
|
109 -0.1862517670E+00
|
|
110 -0.4558556733E-15
|
|
Sym= 1
|
|
Ene= 1.69977582889964
|
|
Spin= Alpha
|
|
Occup= 7.237974267428090E-004
|
|
1 0.2929860368E-12
|
|
2 0.1175681709E-11
|
|
3 -0.1632964600E-11
|
|
4 0.3500153140E-12
|
|
5 -0.2672986031E+00
|
|
6 0.3294138170E-15
|
|
7 -0.1009268383E-11
|
|
8 -0.2026689402E+00
|
|
9 -0.8975235450E-15
|
|
10 -0.1911509645E-13
|
|
11 -0.2532116916E-12
|
|
12 0.2723268018E-12
|
|
13 0.1633107520E+00
|
|
14 0.1732026284E-15
|
|
15 -0.6451943168E-15
|
|
16 -0.2961536502E-12
|
|
17 -0.1184189671E-11
|
|
18 0.1813738500E-11
|
|
19 0.3144568409E-12
|
|
20 0.2672986031E+00
|
|
21 0.5568660801E-15
|
|
22 -0.9821348626E-12
|
|
23 0.2026689402E+00
|
|
24 -0.1734915667E-14
|
|
25 -0.8157754877E-14
|
|
26 0.2711682560E-12
|
|
27 -0.2630104873E-12
|
|
28 0.1633107520E+00
|
|
29 0.1318980688E-15
|
|
30 -0.6930062809E-15
|
|
31 -0.1149789696E-01
|
|
32 -0.6812956579E-01
|
|
33 0.7431130856E+00
|
|
34 0.3951436683E+00
|
|
35 0.1909132782E-01
|
|
36 -0.1895455470E-15
|
|
37 0.2051357099E+00
|
|
38 -0.1277297522E+01
|
|
39 -0.7427908137E-15
|
|
40 0.3559267634E+00
|
|
41 -0.5763049384E+00
|
|
42 0.2203781937E+00
|
|
43 0.6633986421E+00
|
|
44 -0.2712038010E-15
|
|
45 -0.4871796953E-15
|
|
46 0.1149789696E-01
|
|
47 0.6812956579E-01
|
|
48 -0.7431130856E+00
|
|
49 -0.3951436683E+00
|
|
50 0.1909132783E-01
|
|
51 0.4612709908E-15
|
|
52 -0.2051357099E+00
|
|
53 -0.1277297522E+01
|
|
54 0.6244861241E-15
|
|
55 -0.3559267634E+00
|
|
56 0.5763049384E+00
|
|
57 -0.2203781937E+00
|
|
58 0.6633986421E+00
|
|
59 0.6363565767E-15
|
|
60 -0.2551760479E-16
|
|
61 0.1149789696E-01
|
|
62 0.6812956579E-01
|
|
63 -0.7431130856E+00
|
|
64 0.3951436683E+00
|
|
65 -0.1909132782E-01
|
|
66 0.5029640061E-15
|
|
67 0.2051357099E+00
|
|
68 0.1277297522E+01
|
|
69 0.1321880022E-14
|
|
70 -0.3559267634E+00
|
|
71 0.5763049384E+00
|
|
72 -0.2203781937E+00
|
|
73 0.6633986421E+00
|
|
74 0.8794140730E-16
|
|
75 -0.8636976474E-15
|
|
76 -0.1149789696E-01
|
|
77 -0.6812956579E-01
|
|
78 0.7431130856E+00
|
|
79 -0.3951436683E+00
|
|
80 -0.1909132783E-01
|
|
81 -0.1051939947E-14
|
|
82 -0.2051357099E+00
|
|
83 0.1277297522E+01
|
|
84 -0.3831039294E-17
|
|
85 0.3559267634E+00
|
|
86 -0.5763049384E+00
|
|
87 0.2203781937E+00
|
|
88 0.6633986421E+00
|
|
89 0.8011146893E-15
|
|
90 0.4100274324E-15
|
|
91 0.1701047693E+01
|
|
92 -0.8050978100E+00
|
|
93 0.1621039650E+00
|
|
94 -0.1092130815E+00
|
|
95 0.2193872496E-15
|
|
96 -0.1701047693E+01
|
|
97 0.8050978100E+00
|
|
98 -0.1621039650E+00
|
|
99 -0.1092130815E+00
|
|
100 -0.4907254411E-15
|
|
101 -0.1701047693E+01
|
|
102 0.8050978100E+00
|
|
103 0.1621039650E+00
|
|
104 0.1092130815E+00
|
|
105 -0.4569824665E-15
|
|
106 0.1701047693E+01
|
|
107 -0.8050978100E+00
|
|
108 -0.1621039650E+00
|
|
109 0.1092130815E+00
|
|
110 0.1560699527E-15
|
|
Sym= 1
|
|
Ene= 0.864856600172492
|
|
Spin= Alpha
|
|
Occup= 6.018664436132640E-004
|
|
1 -0.3485873725E-16
|
|
2 0.6836278293E-15
|
|
3 -0.1028586405E-14
|
|
4 0.3374740186E-15
|
|
5 0.6309054049E-16
|
|
6 -0.1224234455E-14
|
|
7 0.1427907418E-15
|
|
8 0.1578281195E-15
|
|
9 0.3314668082E-14
|
|
10 0.3370084717E-15
|
|
11 -0.4434923120E-15
|
|
12 0.1064837861E-15
|
|
13 -0.1006872672E-15
|
|
14 0.2151828295E-14
|
|
15 -0.5782871168E+00
|
|
16 -0.1760653399E-15
|
|
17 0.7317707861E-15
|
|
18 0.1338079255E-14
|
|
19 -0.8538240665E-15
|
|
20 0.4722402165E-15
|
|
21 0.1022044827E-15
|
|
22 0.3670765099E-15
|
|
23 -0.6162642405E-15
|
|
24 0.3136795644E-14
|
|
25 -0.8361939063E-16
|
|
26 0.5484007442E-15
|
|
27 -0.4647814077E-15
|
|
28 -0.2549817569E-15
|
|
29 -0.2086069373E-14
|
|
30 0.5782871168E+00
|
|
31 -0.9662769778E-15
|
|
32 -0.1454150461E-14
|
|
33 0.2143763546E-14
|
|
34 -0.1070677420E-14
|
|
35 -0.4582805540E-15
|
|
36 0.4224850754E-01
|
|
37 0.5195735480E-15
|
|
38 0.9397727505E-15
|
|
39 -0.4146470096E+00
|
|
40 0.2488212542E-16
|
|
41 -0.1285798025E-15
|
|
42 0.1036976398E-15
|
|
43 -0.2891178528E-15
|
|
44 -0.7028469535E+00
|
|
45 -0.2782801919E+00
|
|
46 -0.5754537941E-16
|
|
47 0.4163801542E-15
|
|
48 -0.3033057520E-14
|
|
49 0.7148629000E-15
|
|
50 0.7514832604E-15
|
|
51 -0.4224850754E-01
|
|
52 -0.2735763827E-14
|
|
53 -0.1349514821E-14
|
|
54 0.4146470096E+00
|
|
55 0.3113163899E-15
|
|
56 -0.4157443012E-15
|
|
57 0.1044278921E-15
|
|
58 -0.5532311877E-15
|
|
59 0.7028469535E+00
|
|
60 -0.2782801919E+00
|
|
61 -0.9384121064E-15
|
|
62 0.5211740308E-15
|
|
63 -0.2051733458E-14
|
|
64 -0.7121552424E-15
|
|
65 0.6299528860E-15
|
|
66 -0.4224850754E-01
|
|
67 -0.1426055157E-15
|
|
68 -0.9639861869E-15
|
|
69 0.4146470096E+00
|
|
70 0.5332542869E-15
|
|
71 -0.1501692969E-14
|
|
72 0.9684387199E-15
|
|
73 0.7368785722E-15
|
|
74 -0.7028469535E+00
|
|
75 0.2782801919E+00
|
|
76 -0.1560852326E-14
|
|
77 0.2705835300E-15
|
|
78 0.1268490297E-14
|
|
79 -0.2498729477E-15
|
|
80 -0.4262778632E-15
|
|
81 0.4224850754E-01
|
|
82 -0.2190199585E-14
|
|
83 0.9313998082E-15
|
|
84 -0.4146470096E+00
|
|
85 0.3552601947E-16
|
|
86 -0.6362212669E-16
|
|
87 0.2809612638E-16
|
|
88 -0.1203718669E-14
|
|
89 0.7028469535E+00
|
|
90 0.2782801919E+00
|
|
91 -0.1220467074E-14
|
|
92 0.8922193931E-15
|
|
93 -0.3493905743E-16
|
|
94 0.3366765476E-16
|
|
95 0.4990901517E-01
|
|
96 0.1100768233E-14
|
|
97 -0.6806716845E-15
|
|
98 0.3680434740E-15
|
|
99 0.3630893929E-15
|
|
100 -0.4990901517E-01
|
|
101 0.1216048861E-14
|
|
102 -0.2431217149E-15
|
|
103 -0.3965986117E-15
|
|
104 -0.6709212826E-16
|
|
105 -0.4990901517E-01
|
|
106 -0.1278839463E-15
|
|
107 0.8016493943E-15
|
|
108 0.3389057982E-15
|
|
109 -0.1076866817E-16
|
|
110 0.4990901517E-01
|
|
Sym= 1
|
|
Ene= 1.69124262568865
|
|
Spin= Alpha
|
|
Occup= 5.767779176489850E-004
|
|
1 -0.2054916018E-15
|
|
2 0.1041299877E-14
|
|
3 -0.3520361011E-14
|
|
4 -0.1924511082E-15
|
|
5 -0.1402627742E-15
|
|
6 -0.7376071530E-01
|
|
7 0.5230024656E-15
|
|
8 -0.2220478330E-14
|
|
9 0.1010994909E+00
|
|
10 0.5593647400E-15
|
|
11 -0.5775177844E-15
|
|
12 0.1815291628E-16
|
|
13 0.2491598178E-16
|
|
14 -0.1320115464E+00
|
|
15 0.7489342971E-15
|
|
16 -0.6570684428E-15
|
|
17 -0.9057938519E-15
|
|
18 0.4239180068E-14
|
|
19 -0.8867833243E-16
|
|
20 -0.1192234476E-16
|
|
21 -0.7376071530E-01
|
|
22 -0.1286169815E-14
|
|
23 0.1811546074E-14
|
|
24 0.1010994909E+00
|
|
25 -0.2547601112E-15
|
|
26 0.4770073223E-15
|
|
27 -0.2222473392E-15
|
|
28 -0.1410161825E-15
|
|
29 0.1320115464E+00
|
|
30 -0.2369427497E-14
|
|
31 -0.9325910035E-15
|
|
32 -0.1549332922E-14
|
|
33 0.4159847664E-14
|
|
34 -0.4664902456E-15
|
|
35 0.1096484013E-15
|
|
36 -0.9324173675E-01
|
|
37 -0.2974345529E-14
|
|
38 -0.2673517624E-14
|
|
39 -0.9785369722E-01
|
|
40 0.3081205575E-15
|
|
41 0.3034320163E-16
|
|
42 -0.3384637984E-15
|
|
43 0.7782228495E-15
|
|
44 0.1678462086E+00
|
|
45 -0.2953122311E+00
|
|
46 -0.1436770105E-14
|
|
47 -0.1706938053E-14
|
|
48 0.2577594240E-14
|
|
49 -0.3789722735E-15
|
|
50 0.7434710463E-15
|
|
51 -0.9324173675E-01
|
|
52 0.2053755800E-15
|
|
53 -0.3144341621E-14
|
|
54 -0.9785369722E-01
|
|
55 -0.1338194120E-15
|
|
56 -0.2350808873E-15
|
|
57 0.3689002876E-15
|
|
58 0.2166544844E-15
|
|
59 0.1678462086E+00
|
|
60 0.2953122311E+00
|
|
61 -0.9011479597E-15
|
|
62 -0.1960526926E-14
|
|
63 0.1017184816E-14
|
|
64 -0.7624119014E-15
|
|
65 -0.3409621778E-15
|
|
66 -0.9324173675E-01
|
|
67 -0.7740825301E-15
|
|
68 0.4237588303E-14
|
|
69 -0.9785369722E-01
|
|
70 -0.3871176919E-15
|
|
71 0.6093894454E-16
|
|
72 0.3261787867E-15
|
|
73 0.1034549490E-14
|
|
74 -0.1678462086E+00
|
|
75 -0.2953122311E+00
|
|
76 -0.1423435734E-14
|
|
77 0.4464720107E-15
|
|
78 -0.9419601490E-15
|
|
79 0.2133679530E-15
|
|
80 0.4436730491E-15
|
|
81 -0.9324173675E-01
|
|
82 0.6987707735E-15
|
|
83 0.1379624626E-14
|
|
84 -0.9785369722E-01
|
|
85 0.3029985308E-15
|
|
86 -0.4514153525E-15
|
|
87 0.1484168333E-15
|
|
88 -0.8514313300E-15
|
|
89 -0.1678462086E+00
|
|
90 0.2953122311E+00
|
|
91 0.2708747539E-15
|
|
92 -0.8173621494E-15
|
|
93 0.4383386858E-15
|
|
94 -0.4268708173E-15
|
|
95 0.5755140210E+00
|
|
96 0.9704633178E-15
|
|
97 -0.2740479311E-14
|
|
98 0.5032375340E-15
|
|
99 0.2779665594E-15
|
|
100 0.5755140210E+00
|
|
101 -0.7776747296E-15
|
|
102 -0.7563941012E-15
|
|
103 0.1890943442E-15
|
|
104 -0.2070586454E-15
|
|
105 0.5755140210E+00
|
|
106 0.1483713943E-14
|
|
107 -0.2675509155E-15
|
|
108 -0.2154210521E-15
|
|
109 -0.4669822668E-15
|
|
110 0.5755140210E+00
|
|
Sym= 1
|
|
Ene= 1.01894150840679
|
|
Spin= Alpha
|
|
Occup= 5.739682452292350E-004
|
|
1 0.4599164494E-15
|
|
2 0.1008374317E-14
|
|
3 0.7937968705E-15
|
|
4 0.1255130000E-14
|
|
5 0.9210489792E-15
|
|
6 -0.4175637110E+00
|
|
7 0.2052271887E-15
|
|
8 -0.2010000141E-14
|
|
9 0.1601542430E+01
|
|
10 0.1960664152E-15
|
|
11 -0.2388787036E-15
|
|
12 0.4281214783E-16
|
|
13 0.3110226858E-15
|
|
14 0.3712143349E+00
|
|
15 -0.1401968174E-14
|
|
16 0.2779179540E-15
|
|
17 0.1173346466E-14
|
|
18 0.2313892418E-14
|
|
19 -0.1394245927E-14
|
|
20 0.1722235018E-15
|
|
21 0.4175637110E+00
|
|
22 0.1537014776E-14
|
|
23 0.5854250235E-15
|
|
24 -0.1601542430E+01
|
|
25 -0.7013849847E-16
|
|
26 0.6532891079E-15
|
|
27 -0.5831507500E-15
|
|
28 -0.2246276472E-15
|
|
29 0.3712143349E+00
|
|
30 -0.4131584939E-15
|
|
31 0.6190001248E-15
|
|
32 -0.2508474730E-15
|
|
33 -0.6521007294E-14
|
|
34 -0.1615740260E-14
|
|
35 0.1286229609E-14
|
|
36 0.2083189899E+00
|
|
37 -0.3507056299E-14
|
|
38 -0.6165845072E-16
|
|
39 -0.1331363418E+01
|
|
40 0.3690253526E-15
|
|
41 -0.6117303101E-15
|
|
42 0.2427050240E-15
|
|
43 -0.8655855935E-15
|
|
44 0.9181687372E-01
|
|
45 0.3716545131E+00
|
|
46 0.6289006360E-15
|
|
47 0.8884576988E-15
|
|
48 -0.4551453600E-14
|
|
49 0.5215838596E-15
|
|
50 0.2957354817E-15
|
|
51 0.2083189899E+00
|
|
52 -0.4057189948E-15
|
|
53 -0.1933085396E-14
|
|
54 -0.1331363418E+01
|
|
55 0.2588234559E-15
|
|
56 -0.2447948828E-15
|
|
57 -0.1402854205E-16
|
|
58 -0.1032612884E-15
|
|
59 0.9181687372E-01
|
|
60 -0.3716545131E+00
|
|
61 0.1130952773E-15
|
|
62 -0.2968558208E-14
|
|
63 0.6071317700E-14
|
|
64 -0.1118471039E-14
|
|
65 0.4222805972E-15
|
|
66 -0.2083189899E+00
|
|
67 -0.5987299742E-14
|
|
68 -0.8311064173E-15
|
|
69 0.1331363418E+01
|
|
70 0.1095653770E-14
|
|
71 -0.1613735778E-14
|
|
72 0.5180819408E-15
|
|
73 0.1226212384E-14
|
|
74 0.9181687372E-01
|
|
75 -0.3716545131E+00
|
|
76 0.1207442961E-14
|
|
77 0.1390413800E-14
|
|
78 -0.3324008966E-14
|
|
79 -0.1383935821E-14
|
|
80 -0.3999930217E-15
|
|
81 -0.2083189899E+00
|
|
82 -0.1279752546E-14
|
|
83 0.2065280200E-14
|
|
84 0.1331363418E+01
|
|
85 0.6282941676E-15
|
|
86 -0.6878034793E-15
|
|
87 0.5950928060E-16
|
|
88 -0.9513813579E-15
|
|
89 0.9181687372E-01
|
|
90 0.3716545131E+00
|
|
91 -0.1771701356E-14
|
|
92 0.1697765442E-14
|
|
93 0.2068138402E-15
|
|
94 0.2098416240E-15
|
|
95 0.1367220532E+00
|
|
96 0.1375915673E-14
|
|
97 -0.3078732862E-15
|
|
98 0.3870978114E-16
|
|
99 0.6173671026E-15
|
|
100 0.1367220532E+00
|
|
101 0.4341404316E-15
|
|
102 0.1399548896E-14
|
|
103 -0.4840523028E-15
|
|
104 -0.8284990942E-15
|
|
105 -0.1367220532E+00
|
|
106 0.2551145138E-14
|
|
107 0.4670383144E-15
|
|
108 -0.6097152440E-15
|
|
109 0.7872929467E-15
|
|
110 -0.1367220532E+00
|
|
Sym= 1
|
|
Ene= 1.71256941676680
|
|
Spin= Alpha
|
|
Occup= 5.715780744673740E-004
|
|
1 -0.2172223109E-15
|
|
2 0.1714190568E-14
|
|
3 -0.2090367236E-14
|
|
4 -0.9323959752E-15
|
|
5 -0.1110952320E-14
|
|
6 0.1364546076E-13
|
|
7 -0.5846799623E-16
|
|
8 -0.7260109165E-15
|
|
9 -0.5479881262E-13
|
|
10 -0.6130978788E-15
|
|
11 0.8019488797E-15
|
|
12 -0.1888509924E-15
|
|
13 -0.4576260733E-15
|
|
14 -0.1278706338E-13
|
|
15 -0.3305007415E-01
|
|
16 0.8362974375E-15
|
|
17 -0.5246037552E-15
|
|
18 -0.3748458257E-15
|
|
19 0.8942595415E-15
|
|
20 0.2815949851E-16
|
|
21 -0.1368711358E-13
|
|
22 -0.9414375995E-15
|
|
23 0.1217790852E-14
|
|
24 0.5502913964E-13
|
|
25 0.3606180220E-15
|
|
26 -0.7573047088E-15
|
|
27 0.3966866952E-15
|
|
28 -0.2308814262E-15
|
|
29 -0.1270793409E-13
|
|
30 -0.3305007415E-01
|
|
31 -0.3198005844E-15
|
|
32 -0.2629307231E-14
|
|
33 0.6066233802E-14
|
|
34 -0.1186286856E-14
|
|
35 -0.1243418609E-14
|
|
36 0.1528782356E+00
|
|
37 0.2928473427E-14
|
|
38 -0.3088613243E-14
|
|
39 0.4838394083E-01
|
|
40 -0.8208461820E-15
|
|
41 0.5028887046E-15
|
|
42 0.3179574436E-15
|
|
43 0.7073015560E-15
|
|
44 -0.1811556290E+00
|
|
45 0.2772765824E+00
|
|
46 0.1398817727E-15
|
|
47 -0.2656204038E-15
|
|
48 -0.2621627436E-14
|
|
49 0.2076582800E-15
|
|
50 -0.1016142719E-14
|
|
51 -0.1528782356E+00
|
|
52 -0.2209203211E-14
|
|
53 -0.2299838922E-14
|
|
54 -0.4838394083E-01
|
|
55 -0.1089590004E-14
|
|
56 0.7403132227E-15
|
|
57 0.3492768033E-15
|
|
58 0.1319788211E-14
|
|
59 0.1811556290E+00
|
|
60 0.2772765824E+00
|
|
61 0.6814447754E-15
|
|
62 0.3250045697E-14
|
|
63 -0.7444821203E-14
|
|
64 -0.9278751622E-15
|
|
65 -0.1023647818E-14
|
|
66 0.1528782356E+00
|
|
67 0.2436811524E-14
|
|
68 0.3797062046E-14
|
|
69 0.4838394083E-01
|
|
70 0.1052455125E-14
|
|
71 -0.7622187375E-15
|
|
72 -0.2902363540E-15
|
|
73 -0.5042940383E-15
|
|
74 0.1811556290E+00
|
|
75 0.2772765824E+00
|
|
76 -0.3979478764E-15
|
|
77 -0.8345729635E-15
|
|
78 0.5283748394E-14
|
|
79 0.1725469243E-15
|
|
80 -0.1369080346E-15
|
|
81 -0.1528782356E+00
|
|
82 -0.1407928488E-14
|
|
83 0.3155954712E-14
|
|
84 -0.4838394083E-01
|
|
85 0.4129223133E-15
|
|
86 0.3943591997E-15
|
|
87 -0.8072815348E-15
|
|
88 0.5897975915E-15
|
|
89 -0.1811556290E+00
|
|
90 0.2772765824E+00
|
|
91 0.1899330792E-14
|
|
92 0.3099665498E-15
|
|
93 0.1603111865E-15
|
|
94 -0.4852148943E-15
|
|
95 -0.5772285523E+00
|
|
96 -0.1284862867E-14
|
|
97 -0.1522670881E-14
|
|
98 -0.2107048371E-15
|
|
99 -0.4469219322E-15
|
|
100 0.5772285523E+00
|
|
101 0.4596182888E-15
|
|
102 -0.9077920090E-15
|
|
103 -0.7664671882E-16
|
|
104 -0.2689948434E-16
|
|
105 -0.5772285523E+00
|
|
106 -0.2199067703E-15
|
|
107 0.1352421636E-14
|
|
108 0.7623941606E-15
|
|
109 0.9648896766E-15
|
|
110 0.5772285523E+00
|
|
Sym= 1
|
|
Ene= 1.84543941768099
|
|
Spin= Alpha
|
|
Occup= 5.369617911499380E-004
|
|
1 0.1782903651E+00
|
|
2 0.6712013246E+00
|
|
3 -0.1940826392E+01
|
|
4 -0.1820368586E+00
|
|
5 -0.4802712620E-13
|
|
6 -0.5615491137E-15
|
|
7 -0.3351155137E+00
|
|
8 -0.1236340835E-11
|
|
9 0.1134667620E-14
|
|
10 -0.2267213810E+00
|
|
11 0.7686398885E-01
|
|
12 0.1498574007E+00
|
|
13 -0.2710074669E-12
|
|
14 0.8516125725E-16
|
|
15 0.1203190965E-15
|
|
16 0.1782903651E+00
|
|
17 0.6712013246E+00
|
|
18 -0.1940826392E+01
|
|
19 0.1820368586E+00
|
|
20 0.1858183233E-13
|
|
21 -0.6580202114E-15
|
|
22 0.3351155137E+00
|
|
23 0.1091939534E-11
|
|
24 -0.3188416287E-15
|
|
25 -0.2267213810E+00
|
|
26 0.7686398885E-01
|
|
27 0.1498574007E+00
|
|
28 -0.1924643742E-12
|
|
29 0.4137821140E-15
|
|
30 0.1247753730E-15
|
|
31 -0.1187380609E+00
|
|
32 -0.4897026966E+00
|
|
33 0.1475640961E+01
|
|
34 0.2785335936E+00
|
|
35 -0.5115369846E+00
|
|
36 0.3277425196E-15
|
|
37 -0.5458673743E+00
|
|
38 0.3278521088E+00
|
|
39 -0.1283838361E-14
|
|
40 -0.2704656073E+00
|
|
41 0.3703756439E+00
|
|
42 -0.9991003658E-01
|
|
43 0.6598011671E-01
|
|
44 -0.3318494023E-15
|
|
45 0.8979408887E-16
|
|
46 -0.1187380609E+00
|
|
47 -0.4897026966E+00
|
|
48 0.1475640961E+01
|
|
49 0.2785335936E+00
|
|
50 0.5115369846E+00
|
|
51 -0.2786830079E-15
|
|
52 -0.5458673742E+00
|
|
53 -0.3278521088E+00
|
|
54 0.9674783159E-15
|
|
55 -0.2704656073E+00
|
|
56 0.3703756439E+00
|
|
57 -0.9991003658E-01
|
|
58 -0.6598011671E-01
|
|
59 -0.1554904622E-15
|
|
60 -0.4896454596E-15
|
|
61 -0.1187380609E+00
|
|
62 -0.4897026966E+00
|
|
63 0.1475640961E+01
|
|
64 -0.2785335936E+00
|
|
65 -0.5115369846E+00
|
|
66 0.4210244283E-15
|
|
67 0.5458673742E+00
|
|
68 0.3278521088E+00
|
|
69 0.5909918982E-15
|
|
70 -0.2704656073E+00
|
|
71 0.3703756439E+00
|
|
72 -0.9991003658E-01
|
|
73 -0.6598011671E-01
|
|
74 -0.2004136316E-15
|
|
75 -0.4852701661E-15
|
|
76 -0.1187380609E+00
|
|
77 -0.4897026966E+00
|
|
78 0.1475640961E+01
|
|
79 -0.2785335936E+00
|
|
80 0.5115369846E+00
|
|
81 0.1058219570E-14
|
|
82 0.5458673742E+00
|
|
83 -0.3278521088E+00
|
|
84 -0.3574100336E-15
|
|
85 -0.2704656073E+00
|
|
86 0.3703756439E+00
|
|
87 -0.9991003658E-01
|
|
88 0.6598011672E-01
|
|
89 0.6951861968E-15
|
|
90 -0.7645061088E-15
|
|
91 -0.1748376199E+00
|
|
92 -0.3604824489E+00
|
|
93 -0.1816693376E+00
|
|
94 -0.3896602960E+00
|
|
95 0.1119140886E-15
|
|
96 -0.1748376199E+00
|
|
97 -0.3604824489E+00
|
|
98 -0.1816693376E+00
|
|
99 0.3896602960E+00
|
|
100 -0.5446354015E-15
|
|
101 -0.1748376199E+00
|
|
102 -0.3604824489E+00
|
|
103 0.1816693376E+00
|
|
104 -0.3896602960E+00
|
|
105 -0.1529529581E-15
|
|
106 -0.1748376199E+00
|
|
107 -0.3604824489E+00
|
|
108 0.1816693376E+00
|
|
109 0.3896602960E+00
|
|
110 -0.5044858261E-15
|
|
Sym= 1
|
|
Ene= 1.91720180953232
|
|
Spin= Alpha
|
|
Occup= 5.222025631498500E-004
|
|
1 0.3039061995E+00
|
|
2 0.1250603444E+01
|
|
3 -0.1494660468E+01
|
|
4 0.8426706893E-01
|
|
5 0.9706848984E-12
|
|
6 -0.7802035988E-15
|
|
7 -0.3558151076E+00
|
|
8 -0.1235626813E-11
|
|
9 0.1115452266E-14
|
|
10 -0.5014580760E+00
|
|
11 0.4800760566E+00
|
|
12 0.2138201936E-01
|
|
13 -0.1012597417E-11
|
|
14 -0.5242720646E-15
|
|
15 0.1127649920E-14
|
|
16 -0.3039061995E+00
|
|
17 -0.1250603444E+01
|
|
18 0.1494660468E+01
|
|
19 0.8426706893E-01
|
|
20 -0.1365150716E-11
|
|
21 -0.5663221675E-15
|
|
22 -0.3558151076E+00
|
|
23 0.5182488767E-11
|
|
24 0.1938615123E-14
|
|
25 0.5014580760E+00
|
|
26 -0.4800760566E+00
|
|
27 -0.2138201936E-01
|
|
28 -0.1251558433E-11
|
|
29 -0.8879220166E-15
|
|
30 -0.5119045043E-15
|
|
31 -0.1552195532E+00
|
|
32 -0.7119828011E+00
|
|
33 0.6041453121E+00
|
|
34 -0.1260496771E+00
|
|
35 -0.3354845381E+00
|
|
36 -0.1322304769E-15
|
|
37 -0.6378481663E+00
|
|
38 0.5815681152E+00
|
|
39 -0.9184538011E-16
|
|
40 -0.4651094733E+00
|
|
41 0.3873264240E+00
|
|
42 0.7778295713E-01
|
|
43 -0.7001723738E+00
|
|
44 0.3911802467E-15
|
|
45 0.1045851498E-15
|
|
46 -0.1552195532E+00
|
|
47 -0.7119828011E+00
|
|
48 0.6041453121E+00
|
|
49 -0.1260496771E+00
|
|
50 0.3354845381E+00
|
|
51 0.1541291320E-15
|
|
52 -0.6378481663E+00
|
|
53 -0.5815681152E+00
|
|
54 0.4147285115E-15
|
|
55 -0.4651094733E+00
|
|
56 0.3873264240E+00
|
|
57 0.7778295713E-01
|
|
58 0.7001723738E+00
|
|
59 0.6233725590E-15
|
|
60 -0.1296906310E-15
|
|
61 0.1552195532E+00
|
|
62 0.7119828011E+00
|
|
63 -0.6041453121E+00
|
|
64 -0.1260496771E+00
|
|
65 0.3354845381E+00
|
|
66 -0.6690407785E-15
|
|
67 -0.6378481663E+00
|
|
68 -0.5815681152E+00
|
|
69 -0.4859307009E-15
|
|
70 0.4651094733E+00
|
|
71 -0.3873264240E+00
|
|
72 -0.7778295713E-01
|
|
73 -0.7001723738E+00
|
|
74 -0.6430951571E-15
|
|
75 0.8578763274E-15
|
|
76 0.1552195532E+00
|
|
77 0.7119828011E+00
|
|
78 -0.6041453121E+00
|
|
79 -0.1260496771E+00
|
|
80 -0.3354845381E+00
|
|
81 -0.7076005604E-15
|
|
82 -0.6378481663E+00
|
|
83 0.5815681152E+00
|
|
84 -0.7092724819E-15
|
|
85 0.4651094733E+00
|
|
86 -0.3873264240E+00
|
|
87 -0.7778295713E-01
|
|
88 0.7001723738E+00
|
|
89 -0.9917003267E-16
|
|
90 -0.3773578119E-15
|
|
91 -0.9438473805E+00
|
|
92 0.1653552376E+00
|
|
93 0.9992354915E-01
|
|
94 -0.7280545089E-01
|
|
95 0.8785517319E-15
|
|
96 -0.9438473805E+00
|
|
97 0.1653552376E+00
|
|
98 0.9992354915E-01
|
|
99 0.7280545089E-01
|
|
100 -0.4629140873E-15
|
|
101 0.9438473805E+00
|
|
102 -0.1653552376E+00
|
|
103 0.9992354915E-01
|
|
104 0.7280545089E-01
|
|
105 -0.3295842109E-15
|
|
106 0.9438473805E+00
|
|
107 -0.1653552376E+00
|
|
108 0.9992354915E-01
|
|
109 -0.7280545089E-01
|
|
110 0.9202248111E-16
|
|
Sym= 1
|
|
Ene= 1.99400633292701
|
|
Spin= Alpha
|
|
Occup= 4.967771571185610E-004
|
|
1 -0.4220269556E-12
|
|
2 -0.1581606011E-11
|
|
3 0.4811440824E-11
|
|
4 -0.4022433634E-13
|
|
5 -0.1510323964E-01
|
|
6 0.1648920581E-15
|
|
7 0.9607365692E-12
|
|
8 0.1036280534E+01
|
|
9 -0.5719709558E-15
|
|
10 -0.7155838601E-13
|
|
11 0.7019331271E-13
|
|
12 0.1365082149E-14
|
|
13 0.5123265061E+00
|
|
14 -0.4389036209E-15
|
|
15 0.8700933096E-16
|
|
16 0.4452148792E-12
|
|
17 0.1665759073E-11
|
|
18 -0.5118459608E-11
|
|
19 -0.2451133637E-13
|
|
20 -0.1510323964E-01
|
|
21 0.5220364925E-15
|
|
22 0.9593562362E-12
|
|
23 0.1036280534E+01
|
|
24 -0.1021187078E-14
|
|
25 0.1005538771E-12
|
|
26 -0.1054681449E-12
|
|
27 0.4914276575E-14
|
|
28 -0.5123265061E+00
|
|
29 -0.3549165381E-16
|
|
30 0.8558682953E-15
|
|
31 -0.1180103602E+00
|
|
32 -0.5039108944E+00
|
|
33 -0.4748108129E+00
|
|
34 -0.4196265656E-01
|
|
35 0.4489769154E+00
|
|
36 0.4463256270E-16
|
|
37 0.4346644481E+00
|
|
38 -0.3339933829E+00
|
|
39 0.1725073819E-15
|
|
40 0.3079652306E+00
|
|
41 -0.3758453737E+00
|
|
42 0.6788014303E-01
|
|
43 -0.1876550399E+00
|
|
44 -0.4468078962E-16
|
|
45 0.5780349008E-16
|
|
46 0.1180103602E+00
|
|
47 0.5039108944E+00
|
|
48 0.4748108129E+00
|
|
49 0.4196265656E-01
|
|
50 0.4489769154E+00
|
|
51 0.6572909430E-15
|
|
52 -0.4346644481E+00
|
|
53 -0.3339933829E+00
|
|
54 -0.1706523178E-14
|
|
55 -0.3079652306E+00
|
|
56 0.3758453737E+00
|
|
57 -0.6788014303E-01
|
|
58 -0.1876550399E+00
|
|
59 -0.2908417266E-15
|
|
60 -0.1169058269E-15
|
|
61 -0.1180103602E+00
|
|
62 -0.5039108944E+00
|
|
63 -0.4748108129E+00
|
|
64 0.4196265656E-01
|
|
65 0.4489769154E+00
|
|
66 -0.9810966819E-15
|
|
67 -0.4346644481E+00
|
|
68 -0.3339933829E+00
|
|
69 0.1329188246E-14
|
|
70 0.3079652306E+00
|
|
71 -0.3758453737E+00
|
|
72 0.6788014303E-01
|
|
73 0.1876550399E+00
|
|
74 -0.2021423804E-15
|
|
75 -0.5983918137E-15
|
|
76 0.1180103602E+00
|
|
77 0.5039108944E+00
|
|
78 0.4748108129E+00
|
|
79 -0.4196265656E-01
|
|
80 0.4489769154E+00
|
|
81 0.8354227005E-15
|
|
82 0.4346644481E+00
|
|
83 -0.3339933829E+00
|
|
84 0.9871494033E-15
|
|
85 -0.3079652306E+00
|
|
86 0.3758453737E+00
|
|
87 -0.6788014303E-01
|
|
88 0.1876550399E+00
|
|
89 -0.8479551951E-17
|
|
90 0.1143747630E-16
|
|
91 0.2023445455E+00
|
|
92 0.1321008424E+00
|
|
93 0.4087929369E+00
|
|
94 0.3083553234E+00
|
|
95 0.4730797181E-15
|
|
96 -0.2023445455E+00
|
|
97 -0.1321008424E+00
|
|
98 -0.4087929369E+00
|
|
99 0.3083553234E+00
|
|
100 0.4371074279E-15
|
|
101 0.2023445455E+00
|
|
102 0.1321008424E+00
|
|
103 -0.4087929369E+00
|
|
104 0.3083553234E+00
|
|
105 0.4229227205E-15
|
|
106 -0.2023445455E+00
|
|
107 -0.1321008424E+00
|
|
108 0.4087929369E+00
|
|
109 0.3083553234E+00
|
|
110 -0.8065936916E-15
|
|
Sym= 1
|
|
Ene= 1.69624950760939
|
|
Spin= Alpha
|
|
Occup= 3.954157256653410E-004
|
|
1 0.2150269676E-15
|
|
2 -0.5825495376E-15
|
|
3 -0.1699699382E-15
|
|
4 -0.4992616971E-15
|
|
5 -0.7800390427E-15
|
|
6 -0.1687393235E-14
|
|
7 0.1268202919E-14
|
|
8 0.1898010297E-15
|
|
9 0.3799275531E-15
|
|
10 0.1811466733E-15
|
|
11 -0.2392100795E-15
|
|
12 0.5806325500E-16
|
|
13 -0.2428296136E-15
|
|
14 -0.3340950908E-14
|
|
15 0.4317474374E-01
|
|
16 -0.1248054555E-15
|
|
17 -0.1688743220E-14
|
|
18 0.3966037663E-14
|
|
19 0.1767893245E-15
|
|
20 -0.4989245444E-16
|
|
21 0.1264441057E-14
|
|
22 0.2036092054E-15
|
|
23 0.6928069271E-15
|
|
24 0.4285966995E-15
|
|
25 -0.3738966202E-15
|
|
26 0.5428743480E-15
|
|
27 -0.1689778790E-15
|
|
28 0.4278077896E-15
|
|
29 0.1578029655E-15
|
|
30 -0.4317474374E-01
|
|
31 0.2416633044E-15
|
|
32 0.1599103859E-14
|
|
33 -0.6040638893E-14
|
|
34 0.4003890015E-15
|
|
35 -0.3001533158E-15
|
|
36 0.8494116889E-02
|
|
37 -0.3840154182E-14
|
|
38 -0.6325286111E-15
|
|
39 0.1462682338E+00
|
|
40 -0.2812651178E-15
|
|
41 0.4047942226E-15
|
|
42 -0.1235291357E-15
|
|
43 0.1502799495E-14
|
|
44 -0.3018591895E+00
|
|
45 0.4380830140E+00
|
|
46 0.1054525225E-15
|
|
47 -0.1502432059E-14
|
|
48 -0.1965257955E-14
|
|
49 -0.6343726827E-15
|
|
50 0.3394763646E-15
|
|
51 -0.8494116889E-02
|
|
52 -0.2422375574E-14
|
|
53 -0.1588491205E-14
|
|
54 -0.1462682338E+00
|
|
55 0.1276593003E-15
|
|
56 -0.6382864603E-16
|
|
57 -0.6383073562E-16
|
|
58 0.3921560592E-15
|
|
59 0.3018591895E+00
|
|
60 0.4380830140E+00
|
|
61 -0.5339022386E-15
|
|
62 -0.7308832188E-15
|
|
63 0.4848956419E-14
|
|
64 0.4045933523E-15
|
|
65 0.2560760419E-15
|
|
66 -0.8494116889E-02
|
|
67 -0.3946035182E-14
|
|
68 0.6808757964E-15
|
|
69 -0.1462682338E+00
|
|
70 -0.1152775926E-14
|
|
71 0.1609250625E-14
|
|
72 -0.4564746681E-15
|
|
73 0.1466960541E-14
|
|
74 -0.3018591895E+00
|
|
75 -0.4380830140E+00
|
|
76 0.4425593779E-15
|
|
77 -0.1214690901E-14
|
|
78 0.1848487315E-14
|
|
79 -0.6398545782E-15
|
|
80 0.6142452480E-15
|
|
81 0.8494116889E-02
|
|
82 -0.3277001438E-14
|
|
83 0.7138201367E-15
|
|
84 0.1462682338E+00
|
|
85 0.1370387935E-14
|
|
86 -0.1488618083E-14
|
|
87 0.1182302302E-15
|
|
88 0.4075306119E-15
|
|
89 0.3018591895E+00
|
|
90 -0.4380830140E+00
|
|
91 0.1827149789E-14
|
|
92 -0.1710097985E-14
|
|
93 0.9136161116E-15
|
|
94 -0.1202422832E-14
|
|
95 -0.5763257471E+00
|
|
96 -0.2611616278E-15
|
|
97 -0.1260462857E-14
|
|
98 0.4787526733E-15
|
|
99 0.8191789328E-16
|
|
100 0.5763257471E+00
|
|
101 -0.2926864320E-14
|
|
102 0.1740922107E-14
|
|
103 0.6262577047E-15
|
|
104 0.1732235996E-15
|
|
105 0.5763257471E+00
|
|
106 0.1694383305E-14
|
|
107 0.1136911752E-14
|
|
108 -0.4139241332E-16
|
|
109 0.3334939948E-15
|
|
110 -0.5763257471E+00
|
|
Sym= 1
|
|
Ene= 1.72333095115506
|
|
Spin= Alpha
|
|
Occup= 3.906575374982890E-004
|
|
1 0.3402653520E-15
|
|
2 0.6923579693E-16
|
|
3 -0.1064135147E-14
|
|
4 -0.1920326159E-15
|
|
5 0.5595443687E-15
|
|
6 0.1379056274E+00
|
|
7 0.4243874134E-15
|
|
8 -0.3476392980E-14
|
|
9 -0.1164514723E+00
|
|
10 -0.2494543155E-15
|
|
11 0.1220512770E-15
|
|
12 0.1274030661E-15
|
|
13 0.2200465307E-15
|
|
14 0.2412049363E+00
|
|
15 -0.9770125206E-15
|
|
16 -0.3433921741E-15
|
|
17 -0.1176855592E-14
|
|
18 0.1716669535E-14
|
|
19 0.2628048634E-15
|
|
20 -0.4666926101E-15
|
|
21 -0.1379056274E+00
|
|
22 -0.5015094130E-15
|
|
23 0.2338600343E-14
|
|
24 0.1164514723E+00
|
|
25 -0.5338592110E-16
|
|
26 0.2491469257E-15
|
|
27 -0.1957609770E-15
|
|
28 -0.9850065283E-16
|
|
29 0.2412049363E+00
|
|
30 0.8225562682E-15
|
|
31 0.7313152083E-15
|
|
32 0.2213997365E-14
|
|
33 -0.2759211139E-14
|
|
34 -0.1541098809E-15
|
|
35 -0.1886836236E-15
|
|
36 -0.2225810569E-01
|
|
37 -0.5699702107E-14
|
|
38 -0.1760148425E-14
|
|
39 0.2313278827E+00
|
|
40 0.4186429978E-15
|
|
41 -0.1899080633E-15
|
|
42 -0.2287349727E-15
|
|
43 -0.6595444560E-15
|
|
44 -0.2358995129E+00
|
|
45 0.4609490709E+00
|
|
46 -0.1117304985E-14
|
|
47 -0.2042271067E-14
|
|
48 0.4563109267E-14
|
|
49 0.7886237079E-15
|
|
50 0.3530120644E-15
|
|
51 -0.2225810569E-01
|
|
52 0.2388877482E-14
|
|
53 -0.2911714137E-14
|
|
54 0.2313278827E+00
|
|
55 -0.6615640605E-15
|
|
56 0.1139292512E-14
|
|
57 -0.4777284114E-15
|
|
58 0.2288370943E-15
|
|
59 -0.2358995129E+00
|
|
60 -0.4609490709E+00
|
|
61 0.4612241445E-15
|
|
62 0.2563711837E-15
|
|
63 0.1080735897E-14
|
|
64 -0.7357171902E-15
|
|
65 -0.1213409632E-15
|
|
66 0.2225810569E-01
|
|
67 -0.3187531857E-14
|
|
68 0.2585028840E-14
|
|
69 -0.2313278827E+00
|
|
70 -0.9580974269E-16
|
|
71 -0.1051640526E-15
|
|
72 0.2009738334E-15
|
|
73 -0.7984186106E-15
|
|
74 -0.2358995129E+00
|
|
75 -0.4609490709E+00
|
|
76 -0.8264448500E-15
|
|
77 -0.2907235455E-15
|
|
78 -0.9707452674E-15
|
|
79 0.3091875089E-15
|
|
80 -0.4371374929E-15
|
|
81 0.2225810569E-01
|
|
82 0.3018602033E-14
|
|
83 0.3197270203E-14
|
|
84 -0.2313278827E+00
|
|
85 -0.7408333997E-15
|
|
86 0.6478910359E-15
|
|
87 0.9294232385E-16
|
|
88 -0.4147908857E-15
|
|
89 -0.2358995129E+00
|
|
90 0.4609490709E+00
|
|
91 -0.3919895856E-15
|
|
92 -0.1065862833E-14
|
|
93 0.5492629300E-15
|
|
94 0.1275286436E-14
|
|
95 -0.5763846227E+00
|
|
96 -0.1829543921E-15
|
|
97 -0.1100349930E-14
|
|
98 -0.7059261854E-15
|
|
99 0.2865896932E-15
|
|
100 -0.5763846227E+00
|
|
101 0.5966466252E-15
|
|
102 0.1834963276E-15
|
|
103 0.1357174634E-16
|
|
104 -0.4816660712E-15
|
|
105 0.5763846227E+00
|
|
106 0.4513579708E-15
|
|
107 -0.9030590507E-15
|
|
108 -0.3326254290E-15
|
|
109 -0.3693667975E-15
|
|
110 0.5763846227E+00
|
|
Sym= 1
|
|
Ene= 2.02966897566498
|
|
Spin= Alpha
|
|
Occup= 3.647023250908360E-004
|
|
1 0.2361266365E+00
|
|
2 0.8757909913E+00
|
|
3 -0.1932050468E+01
|
|
4 0.6610082431E-01
|
|
5 0.9656470091E-13
|
|
6 -0.2924396558E-15
|
|
7 -0.1187152903E+01
|
|
8 -0.1366016347E-11
|
|
9 -0.5719230205E-15
|
|
10 -0.3765608407E+00
|
|
11 0.1482183175E+00
|
|
12 0.2283428529E+00
|
|
13 -0.1517621780E-12
|
|
14 -0.2079986119E-15
|
|
15 0.1202851938E-14
|
|
16 0.2361266365E+00
|
|
17 0.8757909913E+00
|
|
18 -0.1932050468E+01
|
|
19 -0.6610082431E-01
|
|
20 0.2267602037E-13
|
|
21 0.7101241171E-15
|
|
22 0.1187152903E+01
|
|
23 0.9941748046E-12
|
|
24 -0.3339637679E-15
|
|
25 -0.3765608407E+00
|
|
26 0.1482183175E+00
|
|
27 0.2283428529E+00
|
|
28 -0.2061852158E-12
|
|
29 -0.1077172801E-14
|
|
30 -0.6282682351E-15
|
|
31 0.2969230113E+00
|
|
32 0.1245535403E+01
|
|
33 -0.9730567511E+00
|
|
34 -0.3341954616E+00
|
|
35 0.2936120698E+00
|
|
36 0.3198179076E-15
|
|
37 0.6466977932E+00
|
|
38 -0.7662073176E+00
|
|
39 -0.7730266682E-15
|
|
40 -0.2636433700E+00
|
|
41 0.3695334350E+00
|
|
42 -0.1058900650E+00
|
|
43 -0.5208552994E-01
|
|
44 -0.4602652620E-15
|
|
45 0.9788983526E-15
|
|
46 0.2969230113E+00
|
|
47 0.1245535403E+01
|
|
48 -0.9730567511E+00
|
|
49 -0.3341954616E+00
|
|
50 -0.2936120698E+00
|
|
51 -0.3931592447E-15
|
|
52 0.6466977932E+00
|
|
53 0.7662073176E+00
|
|
54 0.1684715216E-14
|
|
55 -0.2636433700E+00
|
|
56 0.3695334350E+00
|
|
57 -0.1058900650E+00
|
|
58 0.5208552994E-01
|
|
59 0.1303853822E-15
|
|
60 0.1530587190E-14
|
|
61 0.2969230113E+00
|
|
62 0.1245535403E+01
|
|
63 -0.9730567512E+00
|
|
64 0.3341954616E+00
|
|
65 0.2936120698E+00
|
|
66 0.1185116025E-14
|
|
67 -0.6466977932E+00
|
|
68 -0.7662073176E+00
|
|
69 -0.8877531000E-15
|
|
70 -0.2636433700E+00
|
|
71 0.3695334350E+00
|
|
72 -0.1058900650E+00
|
|
73 0.5208552994E-01
|
|
74 -0.2685052661E-15
|
|
75 0.1049095957E-15
|
|
76 0.2969230113E+00
|
|
77 0.1245535403E+01
|
|
78 -0.9730567512E+00
|
|
79 0.3341954616E+00
|
|
80 -0.2936120698E+00
|
|
81 0.8122865488E-15
|
|
82 -0.6466977932E+00
|
|
83 0.7662073176E+00
|
|
84 -0.2039379496E-14
|
|
85 -0.2636433700E+00
|
|
86 0.3695334350E+00
|
|
87 -0.1058900650E+00
|
|
88 -0.5208552994E-01
|
|
89 0.1982268707E-15
|
|
90 0.8962601430E-16
|
|
91 -0.3617614103E+00
|
|
92 0.7740003871E+00
|
|
93 -0.4877985142E+00
|
|
94 0.2174018060E+00
|
|
95 0.3069323140E-15
|
|
96 -0.3617614103E+00
|
|
97 0.7740003871E+00
|
|
98 -0.4877985142E+00
|
|
99 -0.2174018060E+00
|
|
100 0.3239196160E-15
|
|
101 -0.3617614103E+00
|
|
102 0.7740003871E+00
|
|
103 0.4877985142E+00
|
|
104 0.2174018060E+00
|
|
105 0.7133697972E-15
|
|
106 -0.3617614103E+00
|
|
107 0.7740003871E+00
|
|
108 0.4877985142E+00
|
|
109 -0.2174018060E+00
|
|
110 0.1493911040E-15
|
|
Sym= 1
|
|
Ene= 1.57803950749343
|
|
Spin= Alpha
|
|
Occup= 3.613351291447060E-004
|
|
1 0.2004301814E+00
|
|
2 0.7084777767E+00
|
|
3 -0.3387152104E+01
|
|
4 -0.3583496490E+00
|
|
5 0.8345719163E-12
|
|
6 -0.2209449475E-15
|
|
7 -0.2145552802E+00
|
|
8 -0.4201196884E-12
|
|
9 -0.5194776987E-16
|
|
10 -0.7413365127E-01
|
|
11 0.1067437927E-01
|
|
12 0.6345927200E-01
|
|
13 -0.8764892502E-13
|
|
14 -0.2786538320E-15
|
|
15 -0.3750510860E-15
|
|
16 -0.2004301814E+00
|
|
17 -0.7084777766E+00
|
|
18 0.3387152104E+01
|
|
19 -0.3583496490E+00
|
|
20 -0.3123943239E-12
|
|
21 -0.9536136526E-15
|
|
22 -0.2145552801E+00
|
|
23 0.2637649928E-11
|
|
24 0.1070347845E-14
|
|
25 0.7413365127E-01
|
|
26 -0.1067437927E-01
|
|
27 -0.6345927200E-01
|
|
28 -0.8704531179E-12
|
|
29 0.3729607929E-15
|
|
30 -0.1140028505E-15
|
|
31 0.8668991251E-01
|
|
32 0.3105734287E+00
|
|
33 -0.1786300152E+01
|
|
34 -0.4312167534E+00
|
|
35 0.2935923299E-01
|
|
36 -0.3447749801E-15
|
|
37 -0.1336206097E+01
|
|
38 -0.1443075489E+01
|
|
39 0.4860437126E-15
|
|
40 -0.6130773590E+00
|
|
41 0.4802999546E+00
|
|
42 0.1327773877E+00
|
|
43 0.4829576203E+00
|
|
44 0.7774272464E-16
|
|
45 -0.1706539776E-16
|
|
46 0.8668991251E-01
|
|
47 0.3105734287E+00
|
|
48 -0.1786300152E+01
|
|
49 -0.4312167534E+00
|
|
50 -0.2935923300E-01
|
|
51 0.3358243365E-15
|
|
52 -0.1336206097E+01
|
|
53 0.1443075489E+01
|
|
54 0.1702125352E-15
|
|
55 -0.6130773590E+00
|
|
56 0.4802999546E+00
|
|
57 0.1327773877E+00
|
|
58 -0.4829576203E+00
|
|
59 -0.3411928997E-15
|
|
60 0.1089290492E-15
|
|
61 -0.8668991250E-01
|
|
62 -0.3105734287E+00
|
|
63 0.1786300151E+01
|
|
64 -0.4312167534E+00
|
|
65 -0.2935923299E-01
|
|
66 0.3861438533E-15
|
|
67 -0.1336206097E+01
|
|
68 0.1443075489E+01
|
|
69 -0.6107494947E-15
|
|
70 0.6130773590E+00
|
|
71 -0.4802999546E+00
|
|
72 -0.1327773877E+00
|
|
73 0.4829576203E+00
|
|
74 -0.1430170602E-15
|
|
75 -0.2503553106E-15
|
|
76 -0.8668991250E-01
|
|
77 -0.3105734287E+00
|
|
78 0.1786300151E+01
|
|
79 -0.4312167534E+00
|
|
80 0.2935923299E-01
|
|
81 -0.6790703442E-15
|
|
82 -0.1336206097E+01
|
|
83 -0.1443075489E+01
|
|
84 -0.6287457255E-16
|
|
85 0.6130773590E+00
|
|
86 -0.4802999546E+00
|
|
87 -0.1327773877E+00
|
|
88 -0.4829576203E+00
|
|
89 -0.4611700056E-15
|
|
90 -0.2227058571E-15
|
|
91 0.4961441469E+00
|
|
92 -0.2143740017E-01
|
|
93 -0.2803898459E+00
|
|
94 -0.1447948758E+00
|
|
95 0.4368189273E-16
|
|
96 0.4961441469E+00
|
|
97 -0.2143740016E-01
|
|
98 -0.2803898459E+00
|
|
99 0.1447948758E+00
|
|
100 -0.5135291700E-15
|
|
101 -0.4961441469E+00
|
|
102 0.2143740017E-01
|
|
103 -0.2803898459E+00
|
|
104 0.1447948758E+00
|
|
105 0.8053431431E-16
|
|
106 -0.4961441469E+00
|
|
107 0.2143740018E-01
|
|
108 -0.2803898458E+00
|
|
109 -0.1447948758E+00
|
|
110 -0.3669356801E-16
|
|
Sym= 1
|
|
Ene= 1.84960775627970
|
|
Spin= Alpha
|
|
Occup= 3.562220970991260E-004
|
|
1 0.5236021522E-12
|
|
2 0.1877125839E-11
|
|
3 -0.7839398034E-11
|
|
4 -0.6791071895E-12
|
|
5 -0.2209173667E+00
|
|
6 0.3213600201E-15
|
|
7 -0.8243920486E-12
|
|
8 0.3474513575E+00
|
|
9 -0.2788849163E-15
|
|
10 -0.2287079407E-12
|
|
11 0.3555543688E-13
|
|
12 0.1931525499E-12
|
|
13 -0.1326089169E+00
|
|
14 0.3114757560E-16
|
|
15 -0.4884590561E-16
|
|
16 -0.3511505193E-12
|
|
17 -0.1234882860E-11
|
|
18 0.6350776873E-11
|
|
19 -0.7250796758E-12
|
|
20 -0.2209173667E+00
|
|
21 0.7132988675E-16
|
|
22 -0.1308883148E-12
|
|
23 0.3474513575E+00
|
|
24 -0.9737941930E-16
|
|
25 0.6379662846E-13
|
|
26 -0.1868935118E-13
|
|
27 -0.4510723122E-13
|
|
28 0.1326089169E+00
|
|
29 0.1789821444E-16
|
|
30 -0.8797230458E-16
|
|
31 -0.7193203891E-02
|
|
32 0.9074598771E-01
|
|
33 -0.3040473453E+00
|
|
34 -0.5196621461E+00
|
|
35 0.7217271300E+00
|
|
36 -0.1734901229E-15
|
|
37 0.1069490295E+01
|
|
38 -0.1464442804E+01
|
|
39 0.2985203613E-15
|
|
40 -0.2178940742E-01
|
|
41 0.2986942847E+00
|
|
42 -0.2769048773E+00
|
|
43 -0.2771703583E-01
|
|
44 0.1080656942E-15
|
|
45 0.6845660623E-16
|
|
46 0.7193203892E-02
|
|
47 -0.9074598770E-01
|
|
48 0.3040473453E+00
|
|
49 0.5196621461E+00
|
|
50 0.7217271300E+00
|
|
51 0.1598136295E-16
|
|
52 -0.1069490295E+01
|
|
53 -0.1464442804E+01
|
|
54 -0.3129155608E-16
|
|
55 0.2178940741E-01
|
|
56 -0.2986942847E+00
|
|
57 0.2769048773E+00
|
|
58 -0.2771703584E-01
|
|
59 0.2250994064E-16
|
|
60 -0.2394289478E-16
|
|
61 -0.7193203892E-02
|
|
62 0.9074598770E-01
|
|
63 -0.3040473453E+00
|
|
64 0.5196621461E+00
|
|
65 0.7217271300E+00
|
|
66 0.6060648205E-16
|
|
67 -0.1069490295E+01
|
|
68 -0.1464442804E+01
|
|
69 -0.2183977386E-15
|
|
70 -0.2178940741E-01
|
|
71 0.2986942847E+00
|
|
72 -0.2769048773E+00
|
|
73 0.2771703584E-01
|
|
74 -0.3438046307E-16
|
|
75 0.5962698878E-16
|
|
76 0.7193203891E-02
|
|
77 -0.9074598770E-01
|
|
78 0.3040473453E+00
|
|
79 -0.5196621461E+00
|
|
80 0.7217271300E+00
|
|
81 -0.2797326058E-15
|
|
82 0.1069490295E+01
|
|
83 -0.1464442804E+01
|
|
84 0.1930578127E-15
|
|
85 0.2178940742E-01
|
|
86 -0.2986942847E+00
|
|
87 0.2769048773E+00
|
|
88 0.2771703583E-01
|
|
89 -0.8297369205E-16
|
|
90 0.1722831212E-16
|
|
91 -0.2061317192E+00
|
|
92 0.9490304035E+00
|
|
93 -0.3765185647E+00
|
|
94 0.3885428622E+00
|
|
95 -0.1185145697E-15
|
|
96 0.2061317192E+00
|
|
97 -0.9490304035E+00
|
|
98 0.3765185647E+00
|
|
99 0.3885428622E+00
|
|
100 0.1849985402E-17
|
|
101 -0.2061317192E+00
|
|
102 0.9490304035E+00
|
|
103 0.3765185647E+00
|
|
104 0.3885428622E+00
|
|
105 0.8347814766E-16
|
|
106 0.2061317192E+00
|
|
107 -0.9490304035E+00
|
|
108 -0.3765185647E+00
|
|
109 0.3885428622E+00
|
|
110 -0.2408426095E-16
|
|
Sym= 1
|
|
Ene= 1.96800065373485
|
|
Spin= Alpha
|
|
Occup= 3.400193704560640E-004
|
|
1 -0.3699366196E-13
|
|
2 -0.1370320443E-12
|
|
3 0.3959716971E-12
|
|
4 0.1645340339E-13
|
|
5 0.3220612092E+00
|
|
6 0.6302694080E-16
|
|
7 0.1950966467E-12
|
|
8 -0.9546813218E+00
|
|
9 -0.1645054248E-14
|
|
10 0.8054404623E-13
|
|
11 -0.2998842548E-13
|
|
12 -0.5055561630E-13
|
|
13 0.1721217761E+00
|
|
14 0.2135934334E-15
|
|
15 -0.1751937942E-15
|
|
16 0.4411877991E-13
|
|
17 0.1655236376E-12
|
|
18 -0.5888849620E-12
|
|
19 0.4606537493E-13
|
|
20 -0.3220612092E+00
|
|
21 0.8231113368E-15
|
|
22 -0.3054895533E-13
|
|
23 0.9546813218E+00
|
|
24 -0.6892856938E-15
|
|
25 0.2728499735E-13
|
|
26 -0.4142875683E-13
|
|
27 0.1414376393E-13
|
|
28 0.1721217761E+00
|
|
29 -0.1290166797E-15
|
|
30 -0.2940473660E-15
|
|
31 -0.1155373236E+00
|
|
32 -0.5011314718E+00
|
|
33 0.1402348610E+01
|
|
34 0.5426867167E+00
|
|
35 -0.5389902775E+00
|
|
36 -0.3282001392E-15
|
|
37 -0.7742773542E+00
|
|
38 0.1168230234E+01
|
|
39 0.1527641845E-16
|
|
40 0.5239368312E+00
|
|
41 -0.4404184380E+00
|
|
42 -0.8351839489E-01
|
|
43 -0.1182575499E+00
|
|
44 -0.2296402782E-15
|
|
45 -0.1877870592E-15
|
|
46 0.1155373236E+00
|
|
47 0.5011314718E+00
|
|
48 -0.1402348610E+01
|
|
49 -0.5426867167E+00
|
|
50 -0.5389902775E+00
|
|
51 0.4373797849E-15
|
|
52 0.7742773542E+00
|
|
53 0.1168230234E+01
|
|
54 0.1135281275E-15
|
|
55 -0.5239368312E+00
|
|
56 0.4404184380E+00
|
|
57 0.8351839489E-01
|
|
58 -0.1182575499E+00
|
|
59 -0.1914281660E-16
|
|
60 0.3842004417E-15
|
|
61 0.1155373236E+00
|
|
62 0.5011314718E+00
|
|
63 -0.1402348610E+01
|
|
64 0.5426867167E+00
|
|
65 0.5389902775E+00
|
|
66 -0.2750188156E-16
|
|
67 -0.7742773542E+00
|
|
68 -0.1168230234E+01
|
|
69 0.9409960182E-15
|
|
70 -0.5239368312E+00
|
|
71 0.4404184380E+00
|
|
72 0.8351839489E-01
|
|
73 -0.1182575499E+00
|
|
74 0.1978543095E-16
|
|
75 -0.4224616721E-15
|
|
76 -0.1155373236E+00
|
|
77 -0.5011314718E+00
|
|
78 0.1402348610E+01
|
|
79 -0.5426867167E+00
|
|
80 0.5389902775E+00
|
|
81 -0.3674602949E-16
|
|
82 0.7742773542E+00
|
|
83 -0.1168230234E+01
|
|
84 -0.1954473821E-15
|
|
85 0.5239368312E+00
|
|
86 -0.4404184380E+00
|
|
87 -0.8351839489E-01
|
|
88 -0.1182575499E+00
|
|
89 0.1583767569E-15
|
|
90 0.3876224451E-15
|
|
91 -0.1648972956E+00
|
|
92 -0.6354555090E+00
|
|
93 0.4941930958E+00
|
|
94 -0.1631585719E+00
|
|
95 0.1918917369E-15
|
|
96 0.1648972956E+00
|
|
97 0.6354555090E+00
|
|
98 -0.4941930958E+00
|
|
99 -0.1631585719E+00
|
|
100 0.2383407381E-15
|
|
101 0.1648972956E+00
|
|
102 0.6354555090E+00
|
|
103 0.4941930958E+00
|
|
104 0.1631585719E+00
|
|
105 -0.1254578192E-15
|
|
106 -0.1648972956E+00
|
|
107 -0.6354555090E+00
|
|
108 -0.4941930958E+00
|
|
109 0.1631585719E+00
|
|
110 0.1023870687E-15
|
|
Sym= 1
|
|
Ene= 2.15583924856094
|
|
Spin= Alpha
|
|
Occup= 3.002308183443630E-004
|
|
1 0.1507634254E+00
|
|
2 0.5002941521E+00
|
|
3 -0.2680728667E+01
|
|
4 -0.1699201272E+00
|
|
5 0.8128538764E-12
|
|
6 0.9283373070E-15
|
|
7 0.1031989630E+00
|
|
8 -0.1208979489E-11
|
|
9 -0.2272580391E-15
|
|
10 0.4851205252E+00
|
|
11 -0.6352104742E+00
|
|
12 0.1500899489E+00
|
|
13 -0.8110552382E-12
|
|
14 0.4428380382E-15
|
|
15 -0.5705380688E-15
|
|
16 -0.1507634254E+00
|
|
17 -0.5002941521E+00
|
|
18 0.2680728667E+01
|
|
19 -0.1699201272E+00
|
|
20 -0.1059221793E-11
|
|
21 0.1071758082E-15
|
|
22 0.1031989630E+00
|
|
23 0.3846822545E-11
|
|
24 0.2133098804E-15
|
|
25 -0.4851205252E+00
|
|
26 0.6352104742E+00
|
|
27 -0.1500899489E+00
|
|
28 -0.1006630604E-11
|
|
29 -0.6896037611E-15
|
|
30 0.5004954013E-15
|
|
31 -0.1154038654E+00
|
|
32 -0.4422202506E+00
|
|
33 0.6914960860E+00
|
|
34 0.3822944039E+00
|
|
35 -0.6167959263E+00
|
|
36 0.4569488330E-15
|
|
37 -0.1402450595E+01
|
|
38 0.6000787434E-01
|
|
39 -0.7942395814E-15
|
|
40 0.3620246907E+00
|
|
41 -0.2608125164E+00
|
|
42 -0.1012122293E+00
|
|
43 0.7908219540E+00
|
|
44 0.3735655931E-15
|
|
45 0.6039320965E-15
|
|
46 -0.1154038654E+00
|
|
47 -0.4422202506E+00
|
|
48 0.6914960860E+00
|
|
49 0.3822944039E+00
|
|
50 0.6167959263E+00
|
|
51 -0.7456105874E-15
|
|
52 -0.1402450595E+01
|
|
53 -0.6000787434E-01
|
|
54 0.1083374110E-14
|
|
55 0.3620246907E+00
|
|
56 -0.2608125164E+00
|
|
57 -0.1012122293E+00
|
|
58 -0.7908219540E+00
|
|
59 0.8001788484E-15
|
|
60 -0.1425768014E-15
|
|
61 0.1154038654E+00
|
|
62 0.4422202506E+00
|
|
63 -0.6914960860E+00
|
|
64 0.3822944039E+00
|
|
65 0.6167959263E+00
|
|
66 -0.4769219193E-15
|
|
67 -0.1402450595E+01
|
|
68 -0.6000787434E-01
|
|
69 -0.3122345740E-15
|
|
70 -0.3620246907E+00
|
|
71 0.2608125164E+00
|
|
72 0.1012122293E+00
|
|
73 0.7908219540E+00
|
|
74 0.2902904960E-15
|
|
75 0.6928748007E-15
|
|
76 0.1154038654E+00
|
|
77 0.4422202506E+00
|
|
78 -0.6914960860E+00
|
|
79 0.3822944039E+00
|
|
80 -0.6167959263E+00
|
|
81 0.4443577021E-15
|
|
82 -0.1402450595E+01
|
|
83 0.6000787434E-01
|
|
84 -0.1489147202E-14
|
|
85 -0.3620246907E+00
|
|
86 0.2608125164E+00
|
|
87 0.1012122293E+00
|
|
88 -0.7908219540E+00
|
|
89 0.8542093241E-15
|
|
90 -0.3809281297E-15
|
|
91 0.8296519188E+00
|
|
92 -0.1098644316E+01
|
|
93 0.3702238847E+00
|
|
94 -0.3497560571E+00
|
|
95 -0.1079721618E-15
|
|
96 0.8296519188E+00
|
|
97 -0.1098644316E+01
|
|
98 0.3702238847E+00
|
|
99 0.3497560571E+00
|
|
100 -0.5268752313E-15
|
|
101 -0.8296519188E+00
|
|
102 0.1098644316E+01
|
|
103 0.3702238847E+00
|
|
104 0.3497560571E+00
|
|
105 0.5474638096E-15
|
|
106 -0.8296519188E+00
|
|
107 0.1098644316E+01
|
|
108 0.3702238847E+00
|
|
109 -0.3497560571E+00
|
|
110 0.7472836758E-15
|
|
Sym= 1
|
|
Ene= 1.23516633224860
|
|
Spin= Alpha
|
|
Occup= 2.519806731995140E-004
|
|
1 -0.1011624381E-11
|
|
2 -0.3563078455E-11
|
|
3 0.1310253109E-10
|
|
4 0.8804550578E-12
|
|
5 0.2732849394E-02
|
|
6 -0.4078283015E-16
|
|
7 0.1001558318E-11
|
|
8 0.1379146330E+01
|
|
9 -0.1734366453E-15
|
|
10 -0.1823489688E-12
|
|
11 0.3393489834E-12
|
|
12 -0.1570006780E-12
|
|
13 0.2695573087E+00
|
|
14 0.4328636927E-16
|
|
15 0.1405779045E-16
|
|
16 -0.2305529039E-11
|
|
17 -0.8731844270E-11
|
|
18 0.2024049701E-10
|
|
19 0.6341516495E-12
|
|
20 -0.2732849394E-02
|
|
21 0.1013545977E-15
|
|
22 -0.5153744795E-11
|
|
23 -0.1379146330E+01
|
|
24 0.1653623402E-15
|
|
25 -0.1702929259E-12
|
|
26 0.1553320997E-11
|
|
27 -0.1383028734E-11
|
|
28 0.2695573087E+00
|
|
29 -0.7870765007E-17
|
|
30 0.1384918859E-16
|
|
31 -0.1710820127E+00
|
|
32 -0.5746967701E+00
|
|
33 0.3146699502E+01
|
|
34 0.2773063974E+00
|
|
35 0.4715521592E+00
|
|
36 0.1041753970E-16
|
|
37 0.3282174351E+01
|
|
38 -0.2294847706E+01
|
|
39 0.1481824468E-15
|
|
40 0.3849943856E+00
|
|
41 -0.2131799870E+00
|
|
42 -0.1718143841E+00
|
|
43 -0.5937772704E+00
|
|
44 -0.7842041116E-16
|
|
45 -0.4088138879E-16
|
|
46 0.1710820127E+00
|
|
47 0.5746967701E+00
|
|
48 -0.3146699502E+01
|
|
49 -0.2773063974E+00
|
|
50 0.4715521592E+00
|
|
51 0.5074749005E-17
|
|
52 -0.3282174351E+01
|
|
53 -0.2294847706E+01
|
|
54 0.1053953177E-15
|
|
55 -0.3849943857E+00
|
|
56 0.2131799870E+00
|
|
57 0.1718143841E+00
|
|
58 -0.5937772704E+00
|
|
59 -0.3439348201E-16
|
|
60 -0.5990110314E-17
|
|
61 0.1710820127E+00
|
|
62 0.5746967701E+00
|
|
63 -0.3146699502E+01
|
|
64 0.2773063974E+00
|
|
65 -0.4715521592E+00
|
|
66 0.7159890732E-16
|
|
67 0.3282174351E+01
|
|
68 0.2294847706E+01
|
|
69 -0.2532441426E-15
|
|
70 -0.3849943857E+00
|
|
71 0.2131799870E+00
|
|
72 0.1718143841E+00
|
|
73 -0.5937772704E+00
|
|
74 -0.2896350965E-16
|
|
75 0.8419751080E-16
|
|
76 -0.1710820127E+00
|
|
77 -0.5746967701E+00
|
|
78 0.3146699502E+01
|
|
79 -0.2773063974E+00
|
|
80 -0.4715521592E+00
|
|
81 -0.3844330349E-16
|
|
82 -0.3282174351E+01
|
|
83 0.2294847706E+01
|
|
84 -0.1639680024E-15
|
|
85 0.3849943856E+00
|
|
86 -0.2131799870E+00
|
|
87 -0.1718143841E+00
|
|
88 -0.5937772704E+00
|
|
89 0.3762363791E-16
|
|
90 -0.6026016698E-16
|
|
91 -0.4100527555E-03
|
|
92 0.1925497176E+01
|
|
93 0.1516705822E+00
|
|
94 0.2103692017E+00
|
|
95 -0.1123468643E-15
|
|
96 0.4100527574E-03
|
|
97 -0.1925497176E+01
|
|
98 -0.1516705822E+00
|
|
99 0.2103692017E+00
|
|
100 -0.5067152762E-16
|
|
101 0.4100527561E-03
|
|
102 -0.1925497176E+01
|
|
103 0.1516705822E+00
|
|
104 -0.2103692017E+00
|
|
105 0.6653141587E-16
|
|
106 -0.4100527562E-03
|
|
107 0.1925497176E+01
|
|
108 -0.1516705822E+00
|
|
109 -0.2103692017E+00
|
|
110 0.2581436443E-16
|
|
Sym= 1
|
|
Ene= 1.91377198459821
|
|
Spin= Alpha
|
|
Occup= 2.465984363282970E-004
|
|
1 0.5863271783E+00
|
|
2 0.2171835471E+01
|
|
3 -0.5884980200E+01
|
|
4 -0.3729970473E-01
|
|
5 -0.1104750300E-13
|
|
6 0.1167216150E-15
|
|
7 -0.1113723330E+01
|
|
8 0.3396346180E-11
|
|
9 -0.1558016544E-15
|
|
10 0.6153895682E-01
|
|
11 -0.3373224412E+00
|
|
12 0.2757835967E+00
|
|
13 0.5983232046E-12
|
|
14 0.1404405087E-15
|
|
15 -0.2078064290E-16
|
|
16 0.5863271783E+00
|
|
17 0.2171835471E+01
|
|
18 -0.5884980200E+01
|
|
19 0.3729970473E-01
|
|
20 -0.2678278068E-13
|
|
21 0.1000791988E-15
|
|
22 0.1113723330E+01
|
|
23 -0.3237676180E-11
|
|
24 -0.2375468002E-15
|
|
25 0.6153895682E-01
|
|
26 -0.3373224412E+00
|
|
27 0.2757835967E+00
|
|
28 0.6065303290E-12
|
|
29 -0.1022055368E-15
|
|
30 -0.4057980324E-16
|
|
31 -0.1405666473E-01
|
|
32 0.7785202024E-02
|
|
33 0.1524108310E+01
|
|
34 -0.3179017652E+00
|
|
35 -0.3580498112E+00
|
|
36 0.1962640732E-16
|
|
37 -0.5258779633E+00
|
|
38 -0.8851485115E+00
|
|
39 0.1967583988E-15
|
|
40 0.1501437363E+00
|
|
41 0.7200676638E-01
|
|
42 -0.2221505027E+00
|
|
43 0.1942644565E+00
|
|
44 -0.1347680208E-15
|
|
45 -0.1238273944E-15
|
|
46 -0.1405666473E-01
|
|
47 0.7785202030E-02
|
|
48 0.1524108310E+01
|
|
49 -0.3179017652E+00
|
|
50 0.3580498112E+00
|
|
51 -0.7522036941E-16
|
|
52 -0.5258779633E+00
|
|
53 0.8851485115E+00
|
|
54 -0.2336561419E-15
|
|
55 0.1501437363E+00
|
|
56 0.7200676638E-01
|
|
57 -0.2221505027E+00
|
|
58 -0.1942644565E+00
|
|
59 -0.9137900303E-16
|
|
60 0.5843927501E-17
|
|
61 -0.1405666473E-01
|
|
62 0.7785202029E-02
|
|
63 0.1524108310E+01
|
|
64 0.3179017652E+00
|
|
65 -0.3580498112E+00
|
|
66 0.3090177702E-15
|
|
67 0.5258779633E+00
|
|
68 -0.8851485115E+00
|
|
69 -0.3039722826E-15
|
|
70 0.1501437363E+00
|
|
71 0.7200676638E-01
|
|
72 -0.2221505027E+00
|
|
73 -0.1942644565E+00
|
|
74 0.1651098335E-16
|
|
75 0.2500631678E-16
|
|
76 -0.1405666473E-01
|
|
77 0.7785202024E-02
|
|
78 0.1524108310E+01
|
|
79 0.3179017652E+00
|
|
80 0.3580498112E+00
|
|
81 0.9399489387E-16
|
|
82 0.5258779633E+00
|
|
83 0.8851485115E+00
|
|
84 0.1836481662E-15
|
|
85 0.1501437363E+00
|
|
86 0.7200676638E-01
|
|
87 -0.2221505027E+00
|
|
88 0.1942644565E+00
|
|
89 -0.3138721266E-16
|
|
90 0.4200370982E-16
|
|
91 -0.5765983256E-01
|
|
92 0.2467070765E+00
|
|
93 0.3574755348E+00
|
|
94 0.1405940532E+00
|
|
95 -0.1321864026E-15
|
|
96 -0.5765983256E-01
|
|
97 0.2467070765E+00
|
|
98 0.3574755348E+00
|
|
99 -0.1405940532E+00
|
|
100 0.2162890276E-15
|
|
101 -0.5765983256E-01
|
|
102 0.2467070765E+00
|
|
103 -0.3574755348E+00
|
|
104 0.1405940532E+00
|
|
105 0.2220637676E-15
|
|
106 -0.5765983256E-01
|
|
107 0.2467070765E+00
|
|
108 -0.3574755348E+00
|
|
109 -0.1405940533E+00
|
|
110 -0.5850793420E-16
|
|
Sym= 1
|
|
Ene= 1.52955170018059
|
|
Spin= Alpha
|
|
Occup= 2.187007513036440E-004
|
|
1 0.5573374231E+00
|
|
2 0.2083502945E+01
|
|
3 -0.6354709554E+01
|
|
4 0.4511806697E-01
|
|
5 0.4090482689E-12
|
|
6 0.1896627894E-16
|
|
7 -0.1279428698E+01
|
|
8 -0.6382181110E-11
|
|
9 -0.8018802514E-17
|
|
10 0.9081035345E-01
|
|
11 -0.9847220950E-01
|
|
12 0.7661856042E-02
|
|
13 -0.6536699058E-12
|
|
14 0.5228848043E-16
|
|
15 -0.1571786861E-16
|
|
16 -0.5573374231E+00
|
|
17 -0.2083502945E+01
|
|
18 0.6354709554E+01
|
|
19 0.4511806697E-01
|
|
20 0.4958190375E-12
|
|
21 0.1205468443E-15
|
|
22 -0.1279428698E+01
|
|
23 -0.6875639735E-11
|
|
24 -0.2445218540E-15
|
|
25 -0.9081035345E-01
|
|
26 0.9847220950E-01
|
|
27 -0.7661856042E-02
|
|
28 0.6160266499E-12
|
|
29 -0.1146068972E-16
|
|
30 0.7934240861E-16
|
|
31 0.1217469073E+00
|
|
32 0.5643809569E+00
|
|
33 0.1472947512E+01
|
|
34 0.5059208752E-01
|
|
35 -0.4520757567E-01
|
|
36 -0.3153672765E-16
|
|
37 0.7396411951E+00
|
|
38 -0.3361207818E+01
|
|
39 0.6362610532E-16
|
|
40 0.4023333500E+00
|
|
41 -0.1932483894E+00
|
|
42 -0.2090849644E+00
|
|
43 -0.1424718138E+00
|
|
44 -0.3477834435E-18
|
|
45 -0.3373739031E-16
|
|
46 0.1217469073E+00
|
|
47 0.5643809569E+00
|
|
48 0.1472947512E+01
|
|
49 0.5059208753E-01
|
|
50 0.4520757567E-01
|
|
51 0.1508764013E-16
|
|
52 0.7396411951E+00
|
|
53 0.3361207818E+01
|
|
54 -0.1861164589E-15
|
|
55 0.4023333500E+00
|
|
56 -0.1932483894E+00
|
|
57 -0.2090849644E+00
|
|
58 0.1424718138E+00
|
|
59 0.4711544939E-16
|
|
60 -0.8481548369E-16
|
|
61 -0.1217469073E+00
|
|
62 -0.5643809569E+00
|
|
63 -0.1472947512E+01
|
|
64 0.5059208753E-01
|
|
65 0.4520757567E-01
|
|
66 -0.1542806706E-17
|
|
67 0.7396411951E+00
|
|
68 0.3361207818E+01
|
|
69 0.8939515694E-16
|
|
70 -0.4023333500E+00
|
|
71 0.1932483894E+00
|
|
72 0.2090849644E+00
|
|
73 -0.1424718138E+00
|
|
74 0.2426214839E-16
|
|
75 0.2612545514E-16
|
|
76 -0.1217469073E+00
|
|
77 -0.5643809569E+00
|
|
78 -0.1472947512E+01
|
|
79 0.5059208752E-01
|
|
80 -0.4520757567E-01
|
|
81 0.2159486991E-16
|
|
82 0.7396411951E+00
|
|
83 -0.3361207818E+01
|
|
84 0.1688502108E-15
|
|
85 -0.4023333500E+00
|
|
86 0.1932483894E+00
|
|
87 0.2090849644E+00
|
|
88 0.1424718138E+00
|
|
89 0.4683173622E-16
|
|
90 0.7750834076E-16
|
|
91 0.4001586368E+00
|
|
92 0.1440039500E+01
|
|
93 0.3237272112E+00
|
|
94 0.1594570399E+00
|
|
95 -0.5209124292E-16
|
|
96 0.4001586368E+00
|
|
97 0.1440039500E+01
|
|
98 0.3237272112E+00
|
|
99 -0.1594570399E+00
|
|
100 0.1256469140E-15
|
|
101 -0.4001586368E+00
|
|
102 -0.1440039500E+01
|
|
103 0.3237272112E+00
|
|
104 -0.1594570399E+00
|
|
105 0.3757712276E-16
|
|
106 -0.4001586368E+00
|
|
107 -0.1440039500E+01
|
|
108 0.3237272112E+00
|
|
109 0.1594570399E+00
|
|
110 0.1075036904E-16
|
|
Sym= 1
|
|
Ene= 1.47604952680610
|
|
Spin= Alpha
|
|
Occup= 2.165228100240500E-004
|
|
1 0.9528395975E-12
|
|
2 0.3562879959E-11
|
|
3 -0.1084141161E-10
|
|
4 0.6969495144E-13
|
|
5 -0.2254432986E+00
|
|
6 -0.4553041202E-16
|
|
7 -0.2143500042E-11
|
|
8 0.3409604190E+01
|
|
9 0.1027016334E-15
|
|
10 0.1439854110E-12
|
|
11 -0.1559793116E-12
|
|
12 0.1199390130E-13
|
|
13 0.3342961520E+00
|
|
14 0.8376194164E-16
|
|
15 0.3006935830E-17
|
|
16 -0.9674889942E-12
|
|
17 -0.3619873716E-11
|
|
18 0.1099754346E-10
|
|
19 0.6762078083E-13
|
|
20 -0.2254432986E+00
|
|
21 0.8497004577E-16
|
|
22 -0.2132073915E-11
|
|
23 0.3409604190E+01
|
|
24 0.9058388659E-16
|
|
25 -0.1629361485E-12
|
|
26 0.1692727374E-12
|
|
27 -0.6336588153E-14
|
|
28 -0.3342961520E+00
|
|
29 0.1894501432E-16
|
|
30 -0.8311508623E-18
|
|
31 0.1157635621E+00
|
|
32 0.3763656829E+00
|
|
33 -0.3631644952E+01
|
|
34 0.3072179906E+00
|
|
35 0.2713105911E+00
|
|
36 -0.8785284220E-18
|
|
37 0.1533890759E+01
|
|
38 0.9301538138E+00
|
|
39 -0.2273011312E-16
|
|
40 -0.1533761989E+00
|
|
41 -0.1635175867E+00
|
|
42 0.3168937855E+00
|
|
43 -0.1619382874E+00
|
|
44 0.1392894819E-15
|
|
45 0.9675861470E-16
|
|
46 -0.1157635621E+00
|
|
47 -0.3763656829E+00
|
|
48 0.3631644952E+01
|
|
49 -0.3072179906E+00
|
|
50 0.2713105911E+00
|
|
51 -0.1043802007E-15
|
|
52 -0.1533890759E+01
|
|
53 0.9301538139E+00
|
|
54 -0.2070359541E-15
|
|
55 0.1533761989E+00
|
|
56 0.1635175867E+00
|
|
57 -0.3168937855E+00
|
|
58 -0.1619382874E+00
|
|
59 -0.3953057328E-16
|
|
60 -0.9588188174E-16
|
|
61 0.1157635621E+00
|
|
62 0.3763656829E+00
|
|
63 -0.3631644952E+01
|
|
64 -0.3072179906E+00
|
|
65 0.2713105911E+00
|
|
66 -0.9427550039E-16
|
|
67 -0.1533890759E+01
|
|
68 0.9301538139E+00
|
|
69 0.3261905721E-16
|
|
70 -0.1533761989E+00
|
|
71 -0.1635175867E+00
|
|
72 0.3168937855E+00
|
|
73 0.1619382874E+00
|
|
74 0.9180775022E-17
|
|
75 -0.1217051169E-16
|
|
76 -0.1157635621E+00
|
|
77 -0.3763656829E+00
|
|
78 0.3631644952E+01
|
|
79 0.3072179906E+00
|
|
80 0.2713105911E+00
|
|
81 -0.3758789352E-16
|
|
82 0.1533890759E+01
|
|
83 0.9301538138E+00
|
|
84 0.2160035067E-15
|
|
85 0.1533761989E+00
|
|
86 0.1635175867E+00
|
|
87 -0.3168937855E+00
|
|
88 0.1619382874E+00
|
|
89 -0.9222320501E-16
|
|
90 0.1795860313E-16
|
|
91 0.4910247961E+00
|
|
92 0.3753516199E-01
|
|
93 -0.2678139288E+00
|
|
94 -0.2133398338E+00
|
|
95 0.2042604469E-17
|
|
96 -0.4910247960E+00
|
|
97 -0.3753516198E-01
|
|
98 0.2678139288E+00
|
|
99 -0.2133398338E+00
|
|
100 0.6973891865E-16
|
|
101 0.4910247960E+00
|
|
102 0.3753516198E-01
|
|
103 0.2678139288E+00
|
|
104 -0.2133398338E+00
|
|
105 0.2827269317E-16
|
|
106 -0.4910247961E+00
|
|
107 -0.3753516199E-01
|
|
108 -0.2678139288E+00
|
|
109 -0.2133398338E+00
|
|
110 0.4292678815E-16
|
|
Sym= 1
|
|
Ene= 1.89365156424319
|
|
Spin= Alpha
|
|
Occup= 1.914768718880220E-004
|
|
1 -0.8299621969E-12
|
|
2 -0.3305785587E-11
|
|
3 0.4838771387E-11
|
|
4 -0.9300377470E-12
|
|
5 -0.3721905009E+00
|
|
6 -0.1327857697E-14
|
|
7 0.2832159161E-11
|
|
8 -0.1557243961E+01
|
|
9 0.1129420846E-14
|
|
10 0.1711561089E-14
|
|
11 0.8156182520E-12
|
|
12 -0.8173297855E-12
|
|
13 -0.4218876168E+00
|
|
14 -0.1291129671E-16
|
|
15 0.2210483954E-16
|
|
16 0.7647106028E-12
|
|
17 0.3057869377E-11
|
|
18 -0.4139734414E-11
|
|
19 -0.9639008353E-12
|
|
20 0.3721905009E+00
|
|
21 -0.1210570386E-15
|
|
22 0.2783758877E-11
|
|
23 0.1557243961E+01
|
|
24 0.1814640203E-14
|
|
25 -0.6889028589E-15
|
|
26 -0.8106055644E-12
|
|
27 0.8112944949E-12
|
|
28 -0.4218876168E+00
|
|
29 0.9168597590E-16
|
|
30 0.1040858526E-15
|
|
31 -0.3067659311E+00
|
|
32 -0.1130874912E+01
|
|
33 0.4664213392E+01
|
|
34 0.1227486281E+00
|
|
35 -0.3648965988E+00
|
|
36 -0.9026211036E-16
|
|
37 0.1343748855E+01
|
|
38 -0.2740807181E+01
|
|
39 0.2346196408E-15
|
|
40 0.4966762256E-01
|
|
41 0.1764209373E+00
|
|
42 -0.2260885982E+00
|
|
43 0.6767601646E+00
|
|
44 0.5868853877E-16
|
|
45 0.3554305450E-15
|
|
46 0.3067659311E+00
|
|
47 0.1130874912E+01
|
|
48 -0.4664213392E+01
|
|
49 -0.1227486281E+00
|
|
50 -0.3648965988E+00
|
|
51 -0.2278270968E-15
|
|
52 -0.1343748855E+01
|
|
53 -0.2740807181E+01
|
|
54 -0.1063539354E-15
|
|
55 -0.4966762256E-01
|
|
56 -0.1764209373E+00
|
|
57 0.2260885982E+00
|
|
58 0.6767601646E+00
|
|
59 -0.4493999906E-15
|
|
60 -0.3984098351E-15
|
|
61 0.3067659311E+00
|
|
62 0.1130874912E+01
|
|
63 -0.4664213392E+01
|
|
64 0.1227486281E+00
|
|
65 0.3648965988E+00
|
|
66 0.7961886749E-15
|
|
67 0.1343748855E+01
|
|
68 0.2740807181E+01
|
|
69 -0.2118930764E-14
|
|
70 -0.4966762256E-01
|
|
71 -0.1764209373E+00
|
|
72 0.2260885982E+00
|
|
73 0.6767601646E+00
|
|
74 -0.1840334179E-15
|
|
75 0.7214882184E-15
|
|
76 -0.3067659311E+00
|
|
77 -0.1130874912E+01
|
|
78 0.4664213392E+01
|
|
79 -0.1227486281E+00
|
|
80 0.3648965988E+00
|
|
81 -0.2989332081E-15
|
|
82 -0.1343748855E+01
|
|
83 0.2740807181E+01
|
|
84 -0.2419181112E-16
|
|
85 0.4966762256E-01
|
|
86 0.1764209373E+00
|
|
87 -0.2260885982E+00
|
|
88 0.6767601646E+00
|
|
89 -0.2443692102E-15
|
|
90 -0.3237446733E-15
|
|
91 0.7017655530E+00
|
|
92 0.1097027902E+01
|
|
93 -0.8101187828E-02
|
|
94 -0.5794357700E+00
|
|
95 -0.1218291852E-15
|
|
96 -0.7017655530E+00
|
|
97 -0.1097027902E+01
|
|
98 0.8101187828E-02
|
|
99 -0.5794357700E+00
|
|
100 -0.4963152802E-15
|
|
101 -0.7017655530E+00
|
|
102 -0.1097027902E+01
|
|
103 -0.8101187828E-02
|
|
104 0.5794357700E+00
|
|
105 0.6782313854E-15
|
|
106 0.7017655530E+00
|
|
107 0.1097027902E+01
|
|
108 0.8101187828E-02
|
|
109 0.5794357700E+00
|
|
110 0.2914672975E-15
|
|
Sym= 1
|
|
Ene= 1.82523175551197
|
|
Spin= Alpha
|
|
Occup= 1.837473422002060E-004
|
|
1 0.3223233603E-01
|
|
2 0.2000504511E+00
|
|
3 0.1043696544E+01
|
|
4 0.1008731415E-01
|
|
5 0.1475824164E-12
|
|
6 -0.9141886808E-16
|
|
7 0.1541345930E+01
|
|
8 -0.1167677290E-12
|
|
9 0.5481795242E-15
|
|
10 0.2459898014E-01
|
|
11 0.4255173135E-01
|
|
12 -0.6715071148E-01
|
|
13 -0.1752662773E-12
|
|
14 -0.2312431890E-15
|
|
15 0.1533366621E-15
|
|
16 -0.3223233603E-01
|
|
17 -0.2000504511E+00
|
|
18 -0.1043696544E+01
|
|
19 0.1008731415E-01
|
|
20 -0.2131452188E-12
|
|
21 -0.9255114229E-15
|
|
22 0.1541345930E+01
|
|
23 0.5268049150E-13
|
|
24 0.3521625456E-15
|
|
25 -0.2459898014E-01
|
|
26 -0.4255173135E-01
|
|
27 0.6715071148E-01
|
|
28 -0.1081783976E-12
|
|
29 -0.5925996240E-15
|
|
30 -0.3608762752E-15
|
|
31 0.2922909191E+00
|
|
32 0.1074163456E+01
|
|
33 -0.6145103534E+01
|
|
34 -0.1612943496E+00
|
|
35 0.3479766267E+00
|
|
36 0.2455378519E-15
|
|
37 -0.3857200947E+01
|
|
38 0.9591488871E+00
|
|
39 -0.1767210691E-14
|
|
40 -0.1660382948E+00
|
|
41 -0.4833349818E-01
|
|
42 0.2143718704E+00
|
|
43 -0.4522583196E+00
|
|
44 0.1253440496E-15
|
|
45 -0.2518815430E-15
|
|
46 0.2922909191E+00
|
|
47 0.1074163456E+01
|
|
48 -0.6145103534E+01
|
|
49 -0.1612943496E+00
|
|
50 -0.3479766267E+00
|
|
51 -0.7404993281E-15
|
|
52 -0.3857200947E+01
|
|
53 -0.9591488871E+00
|
|
54 0.1533946121E-14
|
|
55 -0.1660382948E+00
|
|
56 -0.4833349818E-01
|
|
57 0.2143718704E+00
|
|
58 0.4522583196E+00
|
|
59 0.1192167151E-14
|
|
60 0.9152550809E-16
|
|
61 -0.2922909191E+00
|
|
62 -0.1074163456E+01
|
|
63 0.6145103534E+01
|
|
64 -0.1612943496E+00
|
|
65 -0.3479766267E+00
|
|
66 -0.7861583581E-15
|
|
67 -0.3857200947E+01
|
|
68 -0.9591488871E+00
|
|
69 0.2043991608E-14
|
|
70 0.1660382948E+00
|
|
71 0.4833349818E-01
|
|
72 -0.2143718704E+00
|
|
73 -0.4522583196E+00
|
|
74 -0.3985788741E-16
|
|
75 0.7548649086E-16
|
|
76 -0.2922909191E+00
|
|
77 -0.1074163456E+01
|
|
78 0.6145103534E+01
|
|
79 -0.1612943496E+00
|
|
80 0.3479766267E+00
|
|
81 -0.3144612146E-16
|
|
82 -0.3857200947E+01
|
|
83 0.9591488871E+00
|
|
84 -0.1136887166E-14
|
|
85 0.1660382948E+00
|
|
86 0.4833349818E-01
|
|
87 -0.2143718704E+00
|
|
88 0.4522583196E+00
|
|
89 0.6963968468E-15
|
|
90 0.6447186790E-15
|
|
91 -0.3118807877E+00
|
|
92 -0.1180417174E+01
|
|
93 0.1815280362E+00
|
|
94 0.5712356428E+00
|
|
95 0.8461796758E-15
|
|
96 -0.3118807877E+00
|
|
97 -0.1180417174E+01
|
|
98 0.1815280362E+00
|
|
99 -0.5712356428E+00
|
|
100 -0.6519389596E-15
|
|
101 0.3118807877E+00
|
|
102 0.1180417174E+01
|
|
103 0.1815280362E+00
|
|
104 -0.5712356428E+00
|
|
105 -0.1027181349E-14
|
|
106 0.3118807877E+00
|
|
107 0.1180417174E+01
|
|
108 0.1815280362E+00
|
|
109 0.5712356428E+00
|
|
110 0.4628333370E-15
|
|
Sym= 1
|
|
Ene= 1.47970476051037
|
|
Spin= Alpha
|
|
Occup= 1.698884298540080E-004
|
|
1 -0.5869078300E-12
|
|
2 -0.2157326378E-11
|
|
3 0.7058887974E-11
|
|
4 0.1741662109E-13
|
|
5 0.9548142726E-01
|
|
6 0.3246669412E-15
|
|
7 0.1517357269E-11
|
|
8 0.1689492153E+00
|
|
9 -0.6355497378E-15
|
|
10 -0.2697419634E-13
|
|
11 0.1492063766E-12
|
|
12 -0.1222322251E-12
|
|
13 0.1128783433E+00
|
|
14 0.7594469243E-16
|
|
15 -0.3817226931E-16
|
|
16 0.4285376637E-12
|
|
17 0.1569370764E-11
|
|
18 -0.5681768814E-11
|
|
19 0.2865205381E-13
|
|
20 0.9548142726E-01
|
|
21 0.5680299075E-16
|
|
22 0.1780509387E-11
|
|
23 0.1689492153E+00
|
|
24 -0.1422076681E-15
|
|
25 0.4081407041E-13
|
|
26 -0.1630381903E-14
|
|
27 -0.3918373337E-13
|
|
28 -0.1128783433E+00
|
|
29 -0.1393362588E-15
|
|
30 -0.1060676094E-15
|
|
31 0.8037199944E-01
|
|
32 0.3445798515E+00
|
|
33 0.6734099026E+00
|
|
34 -0.6773215814E-01
|
|
35 0.3066865175E+00
|
|
36 -0.2472569125E-15
|
|
37 -0.6051579698E+00
|
|
38 0.1209388714E+01
|
|
39 0.2930903868E-15
|
|
40 -0.5586839978E-01
|
|
41 0.9927329515E-01
|
|
42 -0.4340489537E-01
|
|
43 -0.2914490637E+00
|
|
44 0.2903946383E-15
|
|
45 0.3935965701E-17
|
|
46 -0.8037199944E-01
|
|
47 -0.3445798515E+00
|
|
48 -0.6734099026E+00
|
|
49 0.6773215814E-01
|
|
50 0.3066865175E+00
|
|
51 0.7741904468E-16
|
|
52 0.6051579698E+00
|
|
53 0.1209388714E+01
|
|
54 -0.2596142654E-15
|
|
55 0.5586839978E-01
|
|
56 -0.9927329515E-01
|
|
57 0.4340489537E-01
|
|
58 -0.2914490637E+00
|
|
59 0.1161910786E-15
|
|
60 -0.1411493257E-15
|
|
61 0.8037199944E-01
|
|
62 0.3445798515E+00
|
|
63 0.6734099026E+00
|
|
64 0.6773215814E-01
|
|
65 0.3066865175E+00
|
|
66 -0.2160360279E-15
|
|
67 0.6051579698E+00
|
|
68 0.1209388714E+01
|
|
69 0.2570452268E-15
|
|
70 -0.5586839978E-01
|
|
71 0.9927329515E-01
|
|
72 -0.4340489537E-01
|
|
73 0.2914490637E+00
|
|
74 0.2502156654E-16
|
|
75 -0.9588181268E-16
|
|
76 -0.8037199944E-01
|
|
77 -0.3445798515E+00
|
|
78 -0.6734099026E+00
|
|
79 -0.6773215814E-01
|
|
80 0.3066865175E+00
|
|
81 -0.2595846374E-15
|
|
82 -0.6051579698E+00
|
|
83 0.1209388714E+01
|
|
84 0.3866148012E-15
|
|
85 0.5586839978E-01
|
|
86 -0.9927329515E-01
|
|
87 0.4340489537E-01
|
|
88 0.2914490637E+00
|
|
89 -0.1269140593E-15
|
|
90 0.1814876347E-15
|
|
91 -0.7530365463E+00
|
|
92 -0.1205500315E+01
|
|
93 -0.3376479073E+00
|
|
94 0.5381916245E+00
|
|
95 -0.3889997047E-16
|
|
96 0.7530365463E+00
|
|
97 0.1205500315E+01
|
|
98 0.3376479073E+00
|
|
99 0.5381916245E+00
|
|
100 0.4683050474E-16
|
|
101 -0.7530365463E+00
|
|
102 -0.1205500315E+01
|
|
103 0.3376479073E+00
|
|
104 0.5381916245E+00
|
|
105 0.2446886007E-16
|
|
106 0.7530365463E+00
|
|
107 0.1205500315E+01
|
|
108 -0.3376479073E+00
|
|
109 0.5381916245E+00
|
|
110 -0.7024502284E-17
|
|
Sym= 1
|
|
Ene= 1.56751998920799
|
|
Spin= Alpha
|
|
Occup= 1.642610018421800E-004
|
|
1 -0.9057582423E-01
|
|
2 -0.3363407343E+00
|
|
3 0.8687555502E+00
|
|
4 0.9057880233E-02
|
|
5 -0.2696122337E-12
|
|
6 -0.5145339893E-15
|
|
7 -0.4086926277E-01
|
|
8 0.1140650966E-11
|
|
9 0.1830782901E-15
|
|
10 -0.7638496018E-02
|
|
11 0.7060303301E-01
|
|
12 -0.6296478665E-01
|
|
13 -0.8645337128E-13
|
|
14 -0.6146542808E-15
|
|
15 -0.1073814990E-15
|
|
16 -0.9057582423E-01
|
|
17 -0.3363407343E+00
|
|
18 0.8687555502E+00
|
|
19 -0.9057880233E-02
|
|
20 -0.4591143883E-13
|
|
21 -0.1083028748E-14
|
|
22 0.4086926276E-01
|
|
23 -0.1432918303E-11
|
|
24 0.1781679078E-14
|
|
25 -0.7638496018E-02
|
|
26 0.7060303301E-01
|
|
27 -0.6296478665E-01
|
|
28 0.2436709105E-12
|
|
29 0.7362183285E-15
|
|
30 -0.1599434468E-15
|
|
31 0.3308989906E-01
|
|
32 0.2685543516E-01
|
|
33 -0.1737401246E+01
|
|
34 0.2314786087E+00
|
|
35 -0.2752798237E+00
|
|
36 -0.6211413742E-15
|
|
37 0.5491610725E+00
|
|
38 -0.4340559377E+00
|
|
39 0.7903543823E-15
|
|
40 0.2388987518E-01
|
|
41 -0.2120732498E+00
|
|
42 0.1881833746E+00
|
|
43 0.2432234073E+00
|
|
44 -0.7883216678E-16
|
|
45 0.5889904479E-15
|
|
46 0.3308989906E-01
|
|
47 0.2685543516E-01
|
|
48 -0.1737401246E+01
|
|
49 0.2314786087E+00
|
|
50 0.2752798237E+00
|
|
51 0.4621989132E-15
|
|
52 0.5491610724E+00
|
|
53 0.4340559377E+00
|
|
54 -0.7961575438E-16
|
|
55 0.2388987518E-01
|
|
56 -0.2120732498E+00
|
|
57 0.1881833746E+00
|
|
58 -0.2432234073E+00
|
|
59 -0.7332889805E-15
|
|
60 0.5808903765E-15
|
|
61 0.3308989906E-01
|
|
62 0.2685543516E-01
|
|
63 -0.1737401246E+01
|
|
64 -0.2314786087E+00
|
|
65 -0.2752798237E+00
|
|
66 -0.2264142068E-15
|
|
67 -0.5491610725E+00
|
|
68 -0.4340559377E+00
|
|
69 -0.1039577087E-14
|
|
70 0.2388987518E-01
|
|
71 -0.2120732498E+00
|
|
72 0.1881833746E+00
|
|
73 -0.2432234073E+00
|
|
74 -0.5170546155E-15
|
|
75 -0.3007523316E-15
|
|
76 0.3308989906E-01
|
|
77 0.2685543516E-01
|
|
78 -0.1737401246E+01
|
|
79 -0.2314786087E+00
|
|
80 0.2752798237E+00
|
|
81 -0.6316894347E-15
|
|
82 -0.5491610725E+00
|
|
83 0.4340559377E+00
|
|
84 -0.7773081151E-16
|
|
85 0.2388987518E-01
|
|
86 -0.2120732498E+00
|
|
87 0.1881833746E+00
|
|
88 0.2432234073E+00
|
|
89 -0.1062333202E-14
|
|
90 -0.3749857472E-15
|
|
91 0.7526298295E+00
|
|
92 0.9589046195E+00
|
|
93 0.2857554548E+00
|
|
94 -0.6153297815E+00
|
|
95 -0.9805273459E-16
|
|
96 0.7526298295E+00
|
|
97 0.9589046195E+00
|
|
98 0.2857554548E+00
|
|
99 0.6153297815E+00
|
|
100 -0.6483645829E-15
|
|
101 0.7526298295E+00
|
|
102 0.9589046195E+00
|
|
103 -0.2857554548E+00
|
|
104 -0.6153297815E+00
|
|
105 0.1014899090E-15
|
|
106 0.7526298295E+00
|
|
107 0.9589046195E+00
|
|
108 -0.2857554548E+00
|
|
109 0.6153297815E+00
|
|
110 0.2780666035E-15
|
|
Sym= 1
|
|
Ene= 1.47832921925666
|
|
Spin= Alpha
|
|
Occup= 1.455418515475580E-004
|
|
1 0.3822096452E-12
|
|
2 0.1477249345E-11
|
|
3 -0.3031058369E-11
|
|
4 0.2093902042E-12
|
|
5 0.3874290898E+00
|
|
6 -0.3031326370E-15
|
|
7 -0.9376884509E-12
|
|
8 -0.3445614445E+01
|
|
9 -0.1116664988E-14
|
|
10 0.7883060306E-14
|
|
11 -0.2332509263E-12
|
|
12 0.2253678842E-12
|
|
13 -0.1079430642E+00
|
|
14 -0.6980459131E-15
|
|
15 -0.1883337992E-16
|
|
16 -0.2048415261E-12
|
|
17 -0.8217775164E-12
|
|
18 0.1193817127E-11
|
|
19 0.2244215885E-12
|
|
20 -0.3874290898E+00
|
|
21 -0.1839898577E-16
|
|
22 -0.4822516064E-12
|
|
23 0.3445614445E+01
|
|
24 0.3953847221E-15
|
|
25 -0.2002886171E-14
|
|
26 0.1862513234E-12
|
|
27 -0.1842484190E-12
|
|
28 -0.1079430642E+00
|
|
29 -0.1698714262E-15
|
|
30 0.8605350683E-16
|
|
31 0.2992844200E+00
|
|
32 0.1131781406E+01
|
|
33 -0.2728174887E+01
|
|
34 -0.1027644400E+00
|
|
35 -0.1106404590E+00
|
|
36 0.7581067851E-15
|
|
37 -0.3719843006E+01
|
|
38 -0.3322564212E+01
|
|
39 -0.3678514283E-15
|
|
40 0.5736871961E-01
|
|
41 -0.9901122758E-01
|
|
42 0.4164244325E-01
|
|
43 0.8442437283E-01
|
|
44 -0.5952901981E-15
|
|
45 -0.7544054174E-15
|
|
46 -0.2992844200E+00
|
|
47 -0.1131781406E+01
|
|
48 0.2728174887E+01
|
|
49 0.1027644400E+00
|
|
50 -0.1106404590E+00
|
|
51 0.7747297852E-16
|
|
52 0.3719843006E+01
|
|
53 -0.3322564212E+01
|
|
54 0.1800294095E-14
|
|
55 -0.5736871961E-01
|
|
56 0.9901122758E-01
|
|
57 -0.4164244325E-01
|
|
58 0.8442437283E-01
|
|
59 0.1257254942E-15
|
|
60 0.8254760674E-15
|
|
61 -0.2992844200E+00
|
|
62 -0.1131781406E+01
|
|
63 0.2728174887E+01
|
|
64 -0.1027644400E+00
|
|
65 0.1106404590E+00
|
|
66 0.5592402712E-16
|
|
67 -0.3719843006E+01
|
|
68 0.3322564212E+01
|
|
69 0.5284024846E-15
|
|
70 -0.5736871961E-01
|
|
71 0.9901122758E-01
|
|
72 -0.4164244325E-01
|
|
73 0.8442437283E-01
|
|
74 0.4006389555E-15
|
|
75 -0.3958660130E-15
|
|
76 0.2992844200E+00
|
|
77 0.1131781406E+01
|
|
78 -0.2728174887E+01
|
|
79 0.1027644400E+00
|
|
80 0.1106404590E+00
|
|
81 0.1168967099E-14
|
|
82 0.3719843006E+01
|
|
83 0.3322564212E+01
|
|
84 -0.2172448702E-14
|
|
85 0.5736871961E-01
|
|
86 -0.9901122758E-01
|
|
87 0.4164244325E-01
|
|
88 0.8442437283E-01
|
|
89 0.6885734983E-15
|
|
90 -0.4459082922E-15
|
|
91 0.5684451386E+00
|
|
92 0.2786996399E+00
|
|
93 0.4243073679E+00
|
|
94 0.1566287165E+00
|
|
95 0.2923665221E-15
|
|
96 -0.5684451386E+00
|
|
97 -0.2786996399E+00
|
|
98 -0.4243073679E+00
|
|
99 0.1566287165E+00
|
|
100 -0.1695916806E-15
|
|
101 -0.5684451386E+00
|
|
102 -0.2786996399E+00
|
|
103 0.4243073679E+00
|
|
104 -0.1566287165E+00
|
|
105 -0.4350979628E-15
|
|
106 0.5684451386E+00
|
|
107 0.2786996399E+00
|
|
108 -0.4243073679E+00
|
|
109 -0.1566287165E+00
|
|
110 -0.4096106853E-15
|
|
Sym= 1
|
|
Ene= 2.04415163804506
|
|
Spin= Alpha
|
|
Occup= 1.214035723746730E-004
|
|
1 0.5708470441E-12
|
|
2 0.2233789247E-11
|
|
3 -0.3914355268E-11
|
|
4 0.4811138200E-12
|
|
5 -0.1802359947E-01
|
|
6 0.1579559251E-14
|
|
7 -0.1724975671E-11
|
|
8 0.2659688796E+01
|
|
9 -0.1400643140E-14
|
|
10 0.1831946492E-14
|
|
11 -0.4803936593E-12
|
|
12 0.4785617380E-12
|
|
13 0.2864495450E+00
|
|
14 0.2702269446E-15
|
|
15 0.1184275148E-15
|
|
16 -0.3288805160E-12
|
|
17 -0.1333427405E-11
|
|
18 0.1484872749E-11
|
|
19 0.4837269905E-12
|
|
20 0.1802359947E-01
|
|
21 0.1065479293E-15
|
|
22 -0.1231804601E-11
|
|
23 -0.2659688796E+01
|
|
24 -0.1066316301E-14
|
|
25 0.1418713436E-13
|
|
26 0.3608251491E-12
|
|
27 -0.3750122583E-12
|
|
28 0.2864495450E+00
|
|
29 0.4089207234E-16
|
|
30 -0.7672775765E-15
|
|
31 0.2551936457E+00
|
|
32 0.7392560743E+00
|
|
33 -0.6585368191E+01
|
|
34 0.1290279248E+00
|
|
35 -0.3378916788E+00
|
|
36 -0.9009126145E-15
|
|
37 -0.2931887272E+00
|
|
38 0.2938038051E+01
|
|
39 0.1885480407E-18
|
|
40 -0.2820570636E+00
|
|
41 -0.3854544184E+00
|
|
42 0.6675115031E+00
|
|
43 0.2406932405E+00
|
|
44 -0.3799780520E-15
|
|
45 -0.1129430548E-15
|
|
46 -0.2551936457E+00
|
|
47 -0.7392560743E+00
|
|
48 0.6585368191E+01
|
|
49 -0.1290279248E+00
|
|
50 -0.3378916788E+00
|
|
51 0.3154186601E-15
|
|
52 0.2931887272E+00
|
|
53 0.2938038051E+01
|
|
54 0.3099289301E-15
|
|
55 0.2820570636E+00
|
|
56 0.3854544184E+00
|
|
57 -0.6675115031E+00
|
|
58 0.2406932405E+00
|
|
59 0.4271423837E-16
|
|
60 0.5489984025E-15
|
|
61 -0.2551936457E+00
|
|
62 -0.7392560743E+00
|
|
63 0.6585368191E+01
|
|
64 0.1290279248E+00
|
|
65 0.3378916788E+00
|
|
66 0.5979650971E-15
|
|
67 -0.2931887272E+00
|
|
68 -0.2938038051E+01
|
|
69 0.3883752424E-15
|
|
70 0.2820570636E+00
|
|
71 0.3854544184E+00
|
|
72 -0.6675115031E+00
|
|
73 0.2406932405E+00
|
|
74 -0.2119409282E-16
|
|
75 -0.3284151473E-15
|
|
76 0.2551936457E+00
|
|
77 0.7392560743E+00
|
|
78 -0.6585368191E+01
|
|
79 -0.1290279248E+00
|
|
80 0.3378916788E+00
|
|
81 -0.3685451956E-15
|
|
82 0.2931887272E+00
|
|
83 -0.2938038051E+01
|
|
84 -0.2295612229E-15
|
|
85 -0.2820570636E+00
|
|
86 -0.3854544184E+00
|
|
87 0.6675115031E+00
|
|
88 0.2406932405E+00
|
|
89 0.2485437036E-15
|
|
90 0.4844147439E-15
|
|
91 0.7891690663E+00
|
|
92 -0.2353874935E+00
|
|
93 0.2567352142E+00
|
|
94 -0.5974472068E+00
|
|
95 0.2452158395E-15
|
|
96 -0.7891690663E+00
|
|
97 0.2353874935E+00
|
|
98 -0.2567352142E+00
|
|
99 -0.5974472068E+00
|
|
100 -0.2318656746E-15
|
|
101 -0.7891690663E+00
|
|
102 0.2353874935E+00
|
|
103 0.2567352142E+00
|
|
104 0.5974472068E+00
|
|
105 -0.1466998439E-16
|
|
106 0.7891690663E+00
|
|
107 -0.2353874935E+00
|
|
108 -0.2567352142E+00
|
|
109 0.5974472068E+00
|
|
110 0.3764586521E-15
|
|
Sym= 1
|
|
Ene= 1.96050430567305
|
|
Spin= Alpha
|
|
Occup= 1.058297636991930E-004
|
|
1 -0.4777905594E+00
|
|
2 -0.1704293751E+01
|
|
3 0.5825841536E+01
|
|
4 -0.8747293504E-02
|
|
5 -0.1437999448E-12
|
|
6 0.6827601636E-15
|
|
7 0.2182661383E+01
|
|
8 -0.3655506515E-13
|
|
9 -0.1003926695E-14
|
|
10 0.1482714462E+00
|
|
11 0.4789881186E-01
|
|
12 -0.1961702581E+00
|
|
13 0.1546224004E-12
|
|
14 0.6691585559E-15
|
|
15 -0.3361810822E-15
|
|
16 0.4777905594E+00
|
|
17 0.1704293751E+01
|
|
18 -0.5825841536E+01
|
|
19 -0.8747293504E-02
|
|
20 0.2526642916E-12
|
|
21 0.1548146065E-14
|
|
22 0.2182661383E+01
|
|
23 -0.1163598492E-11
|
|
24 -0.2660337395E-14
|
|
25 -0.1482714462E+00
|
|
26 -0.4789881186E-01
|
|
27 0.1961702581E+00
|
|
28 0.2456118071E-12
|
|
29 -0.4082660854E-15
|
|
30 -0.2484921259E-15
|
|
31 0.1857369052E+00
|
|
32 0.4765841995E+00
|
|
33 -0.7584046474E+01
|
|
34 0.2189246930E+00
|
|
35 -0.4773482735E-01
|
|
36 -0.2290216543E-15
|
|
37 -0.2329589918E+01
|
|
38 0.1515755676E+01
|
|
39 -0.2645550608E-15
|
|
40 -0.1771124406E+00
|
|
41 -0.3928599776E+00
|
|
42 0.5699723820E+00
|
|
43 0.1970111146E+00
|
|
44 0.1017330779E-15
|
|
45 -0.3005690189E-15
|
|
46 0.1857369052E+00
|
|
47 0.4765841995E+00
|
|
48 -0.7584046474E+01
|
|
49 0.2189246930E+00
|
|
50 0.4773482735E-01
|
|
51 -0.2487265940E-15
|
|
52 -0.2329589918E+01
|
|
53 -0.1515755676E+01
|
|
54 0.1000524459E-14
|
|
55 -0.1771124406E+00
|
|
56 -0.3928599776E+00
|
|
57 0.5699723820E+00
|
|
58 -0.1970111146E+00
|
|
59 -0.2762773670E-15
|
|
60 -0.9717025484E-18
|
|
61 -0.1857369052E+00
|
|
62 -0.4765841995E+00
|
|
63 0.7584046474E+01
|
|
64 0.2189246930E+00
|
|
65 0.4773482735E-01
|
|
66 0.4170086989E-16
|
|
67 -0.2329589918E+01
|
|
68 -0.1515755676E+01
|
|
69 0.7094993222E-15
|
|
70 0.1771124406E+00
|
|
71 0.3928599776E+00
|
|
72 -0.5699723820E+00
|
|
73 0.1970111146E+00
|
|
74 0.4281585484E-15
|
|
75 -0.5771066827E-15
|
|
76 -0.1857369052E+00
|
|
77 -0.4765841995E+00
|
|
78 0.7584046474E+01
|
|
79 0.2189246930E+00
|
|
80 -0.4773482735E-01
|
|
81 0.1335582544E-15
|
|
82 -0.2329589918E+01
|
|
83 0.1515755676E+01
|
|
84 0.3594775613E-16
|
|
85 0.1771124406E+00
|
|
86 0.3928599776E+00
|
|
87 -0.5699723820E+00
|
|
88 -0.1970111146E+00
|
|
89 0.4880385425E-15
|
|
90 0.9907943121E-15
|
|
91 0.7935842380E+00
|
|
92 -0.1573413334E-01
|
|
93 0.4252186063E+00
|
|
94 -0.5062483721E+00
|
|
95 0.4300401619E-15
|
|
96 0.7935842380E+00
|
|
97 -0.1573413334E-01
|
|
98 0.4252186063E+00
|
|
99 0.5062483721E+00
|
|
100 -0.7326649831E-16
|
|
101 -0.7935842380E+00
|
|
102 0.1573413334E-01
|
|
103 0.4252186063E+00
|
|
104 0.5062483721E+00
|
|
105 0.6240395236E-15
|
|
106 -0.7935842380E+00
|
|
107 0.1573413334E-01
|
|
108 0.4252186063E+00
|
|
109 -0.5062483721E+00
|
|
110 0.2992583327E-15
|