10150 lines
285 KiB
Plaintext
10150 lines
285 KiB
Plaintext
[Molden Format]
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[Atoms] Angs
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C 1 6 0.0000000000 1.1214569512 0.3316701440
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C 2 6 0.0000000000 -1.1214569512 0.3316701440
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C 3 6 0.0000000000 0.7121078016 -0.9816603511
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C 4 6 0.0000000000 -0.7121078016 -0.9816603511
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N 5 7 0.0000000000 0.0000000000 1.1162168108
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H 6 1 0.0000000000 0.0000000000 2.1180708634
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H 7 1 0.0000000000 2.1042649124 0.7664084755
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H 8 1 0.0000000000 -2.1042649124 0.7664084755
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H 9 1 0.0000000000 1.3585385384 -1.8406754933
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H 10 1 0.0000000000 -1.3585385384 -1.8406754933
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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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|
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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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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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|
|
|
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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|
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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
|
|
0.1357000000E+04 0.5389000000E-02
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|
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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d 1 1.00
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0.8170000000E+00 0.1000000000E+01
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6 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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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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|
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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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|
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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= -15.7147663655567
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Spin= Alpha
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Occup= 1.99999999999999
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1 -0.1755977324E-04
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2 0.1518785019E-03
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3 0.2962464710E-02
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4 0.2318471551E-15
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5 -0.1537635402E-03
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6 0.1819944746E-03
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7 -0.4192727467E-15
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8 -0.2079552495E-02
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9 -0.2069797802E-04
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10 0.5427878151E-04
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11 -0.9530092362E-04
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12 0.4102209126E-04
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13 0.9072678015E-15
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14 0.5578629589E-15
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15 0.2473565813E-03
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16 -0.1766155814E-04
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17 0.1518775935E-03
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18 0.2962465812E-02
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19 -0.2212478615E-15
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20 0.1537634576E-03
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21 0.1819943544E-03
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22 0.5299860230E-15
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23 0.2079552674E-02
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24 -0.2069827683E-04
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25 0.5427886984E-04
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26 -0.9530099851E-04
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27 0.4102207782E-04
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28 -0.2526104304E-15
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29 -0.1016214834E-15
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30 -0.2473565195E-03
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31 -0.3282080393E-04
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32 -0.1070515058E-03
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33 -0.7034310231E-03
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34 0.6472001243E-15
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35 -0.1169121846E-03
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36 -0.1955016070E-03
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37 -0.1739059353E-15
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38 0.5504356810E-03
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39 -0.6422269969E-03
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40 -0.8615125371E-04
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41 0.6523170768E-04
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42 0.2091954603E-04
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43 -0.1273168913E-14
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44 0.4884973339E-15
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45 -0.7042353130E-04
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46 -0.3278067409E-04
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47 -0.1070510322E-03
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48 -0.7034319387E-03
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49 -0.1039101257E-14
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50 0.1169121832E-03
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51 -0.1955015947E-03
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52 0.6256372319E-15
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53 -0.5504356145E-03
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54 -0.6422273364E-03
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55 -0.8615133351E-04
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56 0.6523172947E-04
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57 0.2091960405E-04
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58 -0.1101051861E-14
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59 -0.3944337030E-16
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60 0.7042362768E-04
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61 0.1001348210E+01
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62 0.6847053450E-02
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63 -0.9750809101E-02
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64 0.2184410748E-16
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65 0.2530120677E-10
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66 0.5749456148E-04
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67 -0.7218851376E-15
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68 -0.1291596215E-09
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69 0.2352051850E-02
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70 -0.1878355931E-03
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71 -0.1954226168E-03
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72 0.3832337603E-03
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73 0.8682303454E-15
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74 0.8802683791E-15
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75 0.2440240254E-10
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76 -0.9908313929E-03
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77 0.4821514854E-03
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78 0.4517457647E-15
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79 0.1738305377E-10
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80 0.7246527491E-03
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81 -0.6810333831E-04
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82 0.5617867638E-03
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83 0.3845533304E-16
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84 0.1208108184E-03
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85 -0.1169312039E-03
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86 -0.6810315113E-04
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87 0.5617866355E-03
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88 -0.3192752599E-15
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89 -0.1208107402E-03
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90 -0.1169312065E-03
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91 -0.2655480225E-03
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92 -0.1309244667E-03
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93 -0.9565136332E-16
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94 0.1755338447E-04
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95 -0.1718686640E-04
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96 -0.2655481621E-03
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97 -0.1309244062E-03
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98 0.8132486151E-16
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99 -0.1755343134E-04
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100 -0.1718691535E-04
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|
Sym= 1
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|
Ene= -11.3281187820499
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|
Spin= Alpha
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|
Occup= 1.99999999999999
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1 0.1001386795E+01
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2 0.8419578573E-02
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3 -0.6129443423E-02
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4 -0.7441043633E-15
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5 -0.9212832402E-03
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6 0.1331433990E-02
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7 0.1368548569E-14
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8 -0.9817414252E-03
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9 0.5798211227E-03
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11 0.8718094760E-03
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12 0.1320932662E-04
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14 -0.1117862606E-14
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15 0.3838102487E-03
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16 -0.9081293518E-04
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17 -0.2596018690E-03
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18 0.3244916814E-02
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19 0.5417503853E-15
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20 0.1527335029E-03
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21 0.1304413516E-03
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22 0.1518654287E-16
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23 0.2207805081E-02
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24 -0.2091810689E-02
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25 -0.1747528085E-03
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26 0.2765733473E-03
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27 -0.1018142761E-03
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28 -0.1063207826E-14
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29 0.1317982659E-14
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30 0.1633310652E-04
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31 -0.2947567098E-03
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32 -0.5247729405E-03
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33 0.1146580068E-02
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34 -0.1720389950E-14
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35 -0.1121665139E-03
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36 -0.9703061025E-04
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37 0.5512795152E-16
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38 0.1378040395E-02
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39 0.8909301781E-03
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40 0.3562851871E-03
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49 0.4744604204E-15
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59 0.1528646716E-14
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60 0.1323613099E-03
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