9166 lines
257 KiB
Plaintext
9166 lines
257 KiB
Plaintext
[Molden Format]
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[Atoms] Angs
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C 1 6 0.2204700360 1.0901382590 0.0000000000
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C 2 6 -0.8076217785 -0.8590830822 0.0000000000
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C 3 6 0.5511935199 -1.0213513940 0.0000000000
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N 4 7 -1.0072664730 0.5022683564 0.0000000000
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N 5 7 1.1864971159 0.2015288546 0.0000000000
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H 6 1 0.3466197451 2.1577111163 0.0000000000
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H 7 1 -1.8918115470 0.9742320706 0.0000000000
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H 8 1 -1.6212080274 -1.5587400929 0.0000000000
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H 9 1 1.1042550200 -1.9420863307 0.0000000000
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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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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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0.9046000000E+04 0.7000000000E-03
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0.1357000000E+04 0.5389000000E-02
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0.3093000000E+03 0.2740600000E-01
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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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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
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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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|
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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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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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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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|
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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= -15.7214766069816
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Spin= Alpha
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Occup= 2.00000000000000
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1 -0.1194608961E-03
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2 -0.2278158778E-03
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3 -0.2567818078E-02
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4 0.2287521374E-03
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5 0.5187884947E-04
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6 0.3523085877E-15
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7 0.8112332705E-03
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8 0.1581178412E-02
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9 -0.1202841889E-14
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10 0.1843011903E-03
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11 -0.1236180671E-03
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12 -0.6068312325E-04
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13 0.2082351519E-03
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14 0.3016716762E-15
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15 -0.2709218012E-15
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16 -0.8443272628E-04
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17 -0.1303102554E-03
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18 -0.3808834119E-02
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19 0.6438224667E-04
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20 -0.2186172253E-03
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21 0.1053151032E-14
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22 -0.1309261730E-02
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23 -0.2241434733E-02
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24 -0.1750225565E-14
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25 -0.2129732404E-03
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26 0.2370994071E-03
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27 -0.2414678468E-04
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28 -0.4252658539E-04
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29 0.2386153563E-15
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30 -0.4890907977E-15
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31 -0.3543997776E-04
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32 -0.1363891262E-03
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33 0.2321062649E-02
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34 -0.2093461309E-03
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35 -0.4291939358E-04
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36 0.2202825292E-15
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37 -0.6863994977E-03
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38 0.1638291019E-02
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39 -0.2310560998E-15
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40 0.6721539249E-04
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41 -0.1049742823E-03
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42 0.3774674104E-04
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43 0.9225192810E-04
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44 -0.3017416499E-15
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45 0.2885809230E-15
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46 -0.1001358007E+01
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47 -0.6898192401E-02
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48 0.9876237546E-02
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49 0.1832648241E-04
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50 -0.1394138578E-04
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51 -0.1276100879E-14
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52 0.2059541079E-02
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53 -0.1371871970E-02
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54 0.1947461460E-14
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55 -0.2904151110E-03
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56 0.9319943641E-04
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57 0.1972100407E-03
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58 0.2877530437E-03
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59 0.2149050236E-15
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60 0.1235264583E-15
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61 0.3024274080E-03
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62 0.2688478786E-03
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63 -0.2858133376E-03
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64 -0.8096442247E-04
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65 0.8504563057E-04
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66 -0.1016206723E-15
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67 -0.1416512693E-03
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68 0.2780803329E-03
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69 0.1029487730E-14
|
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70 0.7940612561E-05
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71 -0.6615874751E-04
|
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72 0.5821518819E-04
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|
73 -0.4997856944E-04
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|
74 -0.2735041517E-15
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75 -0.1766185637E-15
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76 0.9477276930E-04
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77 -0.4968571901E-03
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78 -0.1544819945E-03
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79 -0.4345026231E-04
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80 0.2343766084E-15
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81 0.1044119010E-02
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82 -0.5183420844E-03
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83 0.6530319756E-03
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|
84 -0.3259577195E-03
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85 -0.1788868339E-15
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86 -0.1332567376E-06
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87 -0.6684935323E-03
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|
88 -0.5562730122E-04
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89 0.1725591550E-03
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|
90 0.1978803959E-15
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91 0.3499170659E-03
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|
92 0.3354595442E-03
|
|
93 -0.3121049648E-04
|
|
94 0.4165634226E-05
|
|
95 0.2519443990E-15
|
|
Sym= 1
|
|
Ene= -15.6560310692513
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 -0.1702833116E-03
|
|
2 -0.2534926282E-03
|
|
3 -0.2619937100E-02
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4 0.7958044862E-04
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5 -0.3103481720E-04
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6 -0.2062188601E-15
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7 -0.4258569544E-03
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8 0.1855983405E-02
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9 0.5365516939E-15
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10 0.1119991438E-03
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11 0.1274527472E-03
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12 -0.2394518909E-03
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13 -0.5974958383E-03
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14 -0.7005899086E-16
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15 0.4373049834E-15
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16 -0.2619486066E-06
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17 0.2515330234E-04
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18 0.2287867353E-02
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19 0.2757819523E-03
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20 -0.5179311278E-04
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21 -0.4201817283E-15
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22 0.1175089294E-02
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23 0.1482988372E-02
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24 0.1043832379E-14
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25 0.7739221544E-04
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26 -0.1034321428E-03
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27 0.2602216662E-04
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28 -0.4283390175E-04
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29 -0.2554015546E-15
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30 -0.1891769466E-15
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31 -0.1245007459E-03
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32 -0.2400848015E-03
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33 -0.3990411294E-02
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34 -0.2937534688E-04
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35 -0.9845360709E-04
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36 -0.6631914716E-16
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37 0.6406796709E-03
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38 -0.2554749610E-02
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39 -0.6582002356E-17
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40 -0.2241855068E-03
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41 0.3008457116E-03
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42 -0.7668224940E-04
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43 0.4211722726E-03
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44 0.4637417300E-15
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45 -0.2442722992E-15
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46 -0.1275237768E-03
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47 0.4221645139E-03
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48 -0.5134091393E-03
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|
49 0.1799692375E-03
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|
50 0.4533747882E-04
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|
51 0.1063929129E-14
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|
52 0.3033402395E-03
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53 0.2528110246E-03
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|
54 -0.1386243729E-14
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55 -0.2638033408E-05
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56 -0.8127788568E-04
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57 0.8391871366E-04
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58 0.7648513968E-04
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59 0.2894058818E-15
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60 -0.2807976230E-15
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61 -0.1001285511E+01
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62 -0.6087735374E-02
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63 0.9895806184E-02
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64 0.3346353898E-02
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65 0.3567326731E-03
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66 0.5143499777E-15
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67 -0.4414154454E-02
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68 -0.8643499559E-03
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69 -0.1019155210E-14
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70 -0.1711452776E-03
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71 -0.8088335770E-04
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72 0.2520204949E-03
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73 0.1101201898E-03
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74 -0.1395149854E-15
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75 0.2060932711E-15
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76 -0.4394557058E-04
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77 -0.4302588751E-03
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