12151 lines
342 KiB
Plaintext
12151 lines
342 KiB
Plaintext
[Molden Format]
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[Atoms] Angs
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C 1 6 0.0000000000 0.0000000000 1.2780601626
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C 2 6 0.0000000000 0.0000000000 -1.3780351598
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C 3 6 0.0000000000 1.1815075956 -0.6501969171
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C 4 6 0.0000000000 -1.1815075956 -0.6501969171
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N 5 7 0.0000000000 1.1970740567 0.6859181897
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N 6 7 0.0000000000 -1.1970740567 0.6859181897
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H 7 1 0.0000000000 0.0000000000 2.3589676909
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H 8 1 0.0000000000 0.0000000000 -2.4560224379
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H 9 1 0.0000000000 2.1439581353 -1.1448842329
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H 10 1 0.0000000000 -2.1439581353 -1.1448842329
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[GTO]
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1 0
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s 9 1.00
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0.6665000000E+04 0.6920000000E-03
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0.1000000000E+04 0.5329000000E-02
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0.2280000000E+03 0.2707700000E-01
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0.6471000000E+02 0.1017180000E+00
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0.2106000000E+02 0.2747400000E+00
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0.7495000000E+01 0.4485640000E+00
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0.2797000000E+01 0.2850740000E+00
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0.5215000000E+00 0.1520400000E-01
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0.1596000000E+00 -0.3191000000E-02
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s 9 1.00
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0.6665000000E+04 -0.1460000000E-03
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0.1000000000E+04 -0.1154000000E-02
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0.2280000000E+03 -0.5725000000E-02
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0.6471000000E+02 -0.2331200000E-01
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0.2106000000E+02 -0.6395500000E-01
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0.7495000000E+01 -0.1499810000E+00
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0.2797000000E+01 -0.1272620000E+00
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0.5215000000E+00 0.5445290000E+00
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0.1596000000E+00 0.5804960000E+00
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s 1 1.00
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0.1596000000E+00 0.1000000000E+01
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p 4 1.00
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0.9439000000E+01 0.3810900000E-01
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|
0.2002000000E+01 0.2094800000E+00
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|
0.5456000000E+00 0.5085570000E+00
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0.1517000000E+00 0.4688420000E+00
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p 1 1.00
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0.1517000000E+00 0.1000000000E+01
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d 1 1.00
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0.5500000000E+00 0.1000000000E+01
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2 0
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s 9 1.00
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0.6665000000E+04 0.6920000000E-03
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|
0.1000000000E+04 0.5329000000E-02
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0.2280000000E+03 0.2707700000E-01
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0.6471000000E+02 0.1017180000E+00
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0.2106000000E+02 0.2747400000E+00
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0.7495000000E+01 0.4485640000E+00
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0.2797000000E+01 0.2850740000E+00
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0.5215000000E+00 0.1520400000E-01
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0.1596000000E+00 -0.3191000000E-02
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s 9 1.00
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0.6665000000E+04 -0.1460000000E-03
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0.1000000000E+04 -0.1154000000E-02
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0.2280000000E+03 -0.5725000000E-02
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|
0.6471000000E+02 -0.2331200000E-01
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0.2106000000E+02 -0.6395500000E-01
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0.7495000000E+01 -0.1499810000E+00
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|
0.2797000000E+01 -0.1272620000E+00
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|
0.5215000000E+00 0.5445290000E+00
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0.1596000000E+00 0.5804960000E+00
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|
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s 1 1.00
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0.1596000000E+00 0.1000000000E+01
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|
|
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p 4 1.00
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0.9439000000E+01 0.3810900000E-01
|
|
0.2002000000E+01 0.2094800000E+00
|
|
0.5456000000E+00 0.5085570000E+00
|
|
0.1517000000E+00 0.4688420000E+00
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|
|
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p 1 1.00
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0.1517000000E+00 0.1000000000E+01
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|
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d 1 1.00
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0.5500000000E+00 0.1000000000E+01
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3 0
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s 9 1.00
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0.6665000000E+04 0.6920000000E-03
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|
0.1000000000E+04 0.5329000000E-02
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|
0.2280000000E+03 0.2707700000E-01
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0.6471000000E+02 0.1017180000E+00
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0.2106000000E+02 0.2747400000E+00
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0.7495000000E+01 0.4485640000E+00
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0.2797000000E+01 0.2850740000E+00
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0.5215000000E+00 0.1520400000E-01
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0.1596000000E+00 -0.3191000000E-02
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s 9 1.00
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0.6665000000E+04 -0.1460000000E-03
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0.1000000000E+04 -0.1154000000E-02
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0.2280000000E+03 -0.5725000000E-02
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0.6471000000E+02 -0.2331200000E-01
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0.2106000000E+02 -0.6395500000E-01
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0.7495000000E+01 -0.1499810000E+00
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0.2797000000E+01 -0.1272620000E+00
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0.5215000000E+00 0.5445290000E+00
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0.1596000000E+00 0.5804960000E+00
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s 1 1.00
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0.1596000000E+00 0.1000000000E+01
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p 4 1.00
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0.9439000000E+01 0.3810900000E-01
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0.2002000000E+01 0.2094800000E+00
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0.5456000000E+00 0.5085570000E+00
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0.1517000000E+00 0.4688420000E+00
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p 1 1.00
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0.1517000000E+00 0.1000000000E+01
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d 1 1.00
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0.5500000000E+00 0.1000000000E+01
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4 0
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s 9 1.00
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0.6665000000E+04 0.6920000000E-03
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0.1000000000E+04 0.5329000000E-02
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0.2280000000E+03 0.2707700000E-01
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0.6471000000E+02 0.1017180000E+00
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0.2106000000E+02 0.2747400000E+00
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0.7495000000E+01 0.4485640000E+00
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0.2797000000E+01 0.2850740000E+00
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0.5215000000E+00 0.1520400000E-01
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0.1596000000E+00 -0.3191000000E-02
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|
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s 9 1.00
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0.6665000000E+04 -0.1460000000E-03
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0.1000000000E+04 -0.1154000000E-02
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0.2280000000E+03 -0.5725000000E-02
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0.6471000000E+02 -0.2331200000E-01
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|
0.2106000000E+02 -0.6395500000E-01
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0.7495000000E+01 -0.1499810000E+00
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0.2797000000E+01 -0.1272620000E+00
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0.5215000000E+00 0.5445290000E+00
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0.1596000000E+00 0.5804960000E+00
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s 1 1.00
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0.1596000000E+00 0.1000000000E+01
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p 4 1.00
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0.9439000000E+01 0.3810900000E-01
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0.2002000000E+01 0.2094800000E+00
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0.5456000000E+00 0.5085570000E+00
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0.1517000000E+00 0.4688420000E+00
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p 1 1.00
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0.1517000000E+00 0.1000000000E+01
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d 1 1.00
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0.5500000000E+00 0.1000000000E+01
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|
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5 0
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|
s 9 1.00
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|
0.9046000000E+04 0.7000000000E-03
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|
0.1357000000E+04 0.5389000000E-02
|
|
0.3093000000E+03 0.2740600000E-01
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|
0.8773000000E+02 0.1032070000E+00
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0.2856000000E+02 0.2787230000E+00
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|
0.1021000000E+02 0.4485400000E+00
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|
0.3838000000E+01 0.2782380000E+00
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0.7466000000E+00 0.1544000000E-01
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0.2248000000E+00 -0.2864000000E-02
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|
|
s 9 1.00
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0.9046000000E+04 -0.1530000000E-03
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0.1357000000E+04 -0.1208000000E-02
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0.3093000000E+03 -0.5992000000E-02
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0.8773000000E+02 -0.2454400000E-01
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0.2856000000E+02 -0.6745900000E-01
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|
0.1021000000E+02 -0.1580780000E+00
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0.3838000000E+01 -0.1218310000E+00
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0.7466000000E+00 0.5490030000E+00
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0.2248000000E+00 0.5788150000E+00
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s 1 1.00
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0.2248000000E+00 0.1000000000E+01
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p 4 1.00
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0.1355000000E+02 0.3991900000E-01
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|
0.2917000000E+01 0.2171690000E+00
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0.7973000000E+00 0.5103190000E+00
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0.2185000000E+00 0.4622140000E+00
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p 1 1.00
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0.2185000000E+00 0.1000000000E+01
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|
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d 1 1.00
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0.8170000000E+00 0.1000000000E+01
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|
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6 0
|
|
s 9 1.00
|
|
0.9046000000E+04 0.7000000000E-03
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|
0.1357000000E+04 0.5389000000E-02
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|
0.3093000000E+03 0.2740600000E-01
|
|
0.8773000000E+02 0.1032070000E+00
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0.2856000000E+02 0.2787230000E+00
|
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0.1021000000E+02 0.4485400000E+00
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|
0.3838000000E+01 0.2782380000E+00
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0.7466000000E+00 0.1544000000E-01
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0.2248000000E+00 -0.2864000000E-02
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|
|
s 9 1.00
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0.9046000000E+04 -0.1530000000E-03
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|
0.1357000000E+04 -0.1208000000E-02
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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
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|
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s 1 1.00
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0.2248000000E+00 0.1000000000E+01
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|
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p 4 1.00
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0.1355000000E+02 0.3991900000E-01
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0.2917000000E+01 0.2171690000E+00
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0.7973000000E+00 0.5103190000E+00
|
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0.2185000000E+00 0.4622140000E+00
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p 1 1.00
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0.2185000000E+00 0.1000000000E+01
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d 1 1.00
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0.8170000000E+00 0.1000000000E+01
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7 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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|
|
s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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|
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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8 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
|
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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|
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9 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
|
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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10 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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[MO]
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Sym= 1
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Ene= -15.6592554847553
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Spin= Alpha
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Occup= 2.00000000000000
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1 0.4007844075E-03
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2 -0.3649377781E-03
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3 0.2857661034E-02
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4 -0.1384265853E-09
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5 0.2022760601E-02
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6 0.5243896144E-03
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7 0.2800720527E-09
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8 -0.1441875199E-02
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9 -0.1407416033E-02
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10 0.3004763782E-03
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11 -0.9564747630E-03
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12 0.6560062619E-03
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13 0.9372302616E-10
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14 0.2974932317E-10
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15 -0.5609758642E-03
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16 0.1589236527E-03
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17 0.8021327058E-04
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18 -0.3022155636E-02
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19 0.3138501733E-09
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20 0.2339285427E-03
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21 -0.1486867049E-03
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22 -0.1989752064E-09
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23 -0.2832635212E-03
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24 -0.1753861434E-02
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25 -0.5064476213E-04
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26 0.2155929959E-03
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27 -0.1649463448E-03
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28 0.2054906242E-09
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29 0.1558317079E-09
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30 0.1847971508E-03
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31 -0.2164412114E-03
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32 -0.1654054181E-03
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33 0.1940483491E-02
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34 -0.1664659643E-09
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|
35 0.9308622215E-04
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36 0.1076083714E-03
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37 -0.1707295316E-10
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38 -0.7837965412E-03
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39 -0.7853563492E-04
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40 -0.4577143649E-04
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41 0.1032494370E-03
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42 -0.5748344232E-04
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43 0.1805049580E-09
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44 -0.2307660720E-09
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45 -0.1363550489E-03
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46 0.1808719573E-03
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|
47 -0.6624040998E-03
|
|
48 0.4183768996E-02
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|
49 -0.4441922932E-10
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|
50 0.3744846671E-03
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|
51 -0.1945383737E-02
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|
52 0.1917670705E-09
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|
53 0.1475742572E-02
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|
54 0.2265998510E-02
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|
55 0.2476426618E-03
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|
56 0.7782008959E-03
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|
57 -0.1025845049E-02
|
|
58 0.1090788882E-10
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|
59 -0.4592230619E-10
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|
60 0.4118393787E-03
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|
61 0.7204774606E-04
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|
62 0.1734928875E-03
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|
63 -0.1505041699E-02
|
|
64 0.5825870649E-10
|
|
65 0.1010391036E-03
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66 -0.8818577057E-04
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67 -0.8096226222E-10
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68 0.5890831479E-03
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69 0.4294058552E-03
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70 -0.5922715198E-04
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71 -0.1304438529E-03
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72 0.1896721238E-03
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73 -0.2566185052E-10
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74 -0.1537340491E-09
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75 -0.1490872815E-03
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76 0.1001268372E+01
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77 -0.7282312039E-02
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78 -0.9674674011E-02
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79 -0.1973962295E-09
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80 0.7405924269E-02
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81 -0.4695736594E-02
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82 -0.3041056970E-09
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83 -0.2786533786E-02
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84 0.1858252415E-02
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85 -0.3322085722E-03
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86 0.1782333794E-03
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87 0.1539763116E-03
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|
88 -0.7676379221E-10
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|
89 -0.7477492412E-10
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|
90 -0.1879308910E-04
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|
91 0.5173911626E-03
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|
92 0.2125171339E-03
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|
93 -0.2466241280E-09
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|
94 0.2077356360E-03
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|
95 0.1793281547E-03
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|
96 0.5908401283E-04
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97 -0.3549490886E-03
|
|
98 0.2679229398E-09
|
|
99 0.9540214809E-04
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|
100 0.7409999116E-04
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|
101 -0.2766095739E-03
|
|
102 0.1690948224E-03
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|
103 -0.1763147551E-09
|
|
104 0.9005718830E-04
|
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105 -0.7694267760E-06
|
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106 0.5917206938E-03
|
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107 0.5028331100E-03
|
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108 -0.1587126043E-09
|
|
109 -0.8594319016E-04
|
|
110 -0.2751809871E-03
|
|
Sym= 1
|
|
Ene= -15.6688597999840
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 -0.3973408452E-03
|
|
2 0.4173596680E-03
|
|
3 -0.2887032244E-02
|
|
4 -0.1348939474E-11
|
|
5 0.2034892859E-02
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|
6 -0.5503281209E-03
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7 0.1367993693E-09
|
|
8 -0.1445679353E-02
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9 0.1418758137E-02
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|
10 -0.3045940089E-03
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11 0.9668583045E-03
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12 -0.6622721769E-03
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13 0.1411951211E-09
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14 -0.4682190965E-10
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15 -0.5638195369E-03
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16 0.7428320311E-04
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|
17 -0.5983109371E-04
|
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18 0.3017829288E-02
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|
19 0.9028483023E-10
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20 0.2433720765E-03
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21 0.1372297762E-03
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22 -0.3549275353E-10
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