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
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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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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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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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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= -15.7044784808687
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Spin= Alpha
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Occup= 1.99999999999999
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1 0.1159505576E-03
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2 -0.8352892072E-03
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3 0.3827387147E-02
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4 -0.1037186477E-08
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5 0.1511216549E-02
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6 -0.1073341771E-02
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7 -0.4001273287E-11
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8 -0.2873949908E-02
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9 0.2438138586E-03
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10 0.1371121540E-03
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11 -0.1700050297E-03
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12 0.3289280500E-04
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13 -0.1360615633E-10
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14 0.1295181870E-10
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15 0.5372881915E-03
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16 0.1227399945E-03
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17 -0.9078376549E-03
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18 0.3859908849E-02
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19 -0.1312263991E-08
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20 -0.1539478471E-02
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21 -0.1116272864E-02
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22 -0.1065859480E-09
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23 0.2884598973E-02
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24 0.2512333233E-03
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25 0.1378226517E-03
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26 -0.1691353167E-03
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27 0.3131259946E-04
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28 -0.7209111611E-10
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29 -0.2129155382E-09
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30 -0.5403626623E-03
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31 -0.6143531774E-04
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32 0.2318742247E-03
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33 -0.9338092720E-03
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34 0.1714270414E-08
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35 -0.2794134929E-03
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36 0.7566424653E-04
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37 0.2795817275E-09
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38 0.5232038863E-03
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41 0.1179691471E-03
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44 0.6236625662E-10
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47 0.2384139647E-03
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48 -0.9524841085E-03
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49 0.1449143992E-08
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50 0.2741328928E-03
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51 0.7137010754E-04
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52 0.2216394205E-09
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53 -0.5273170926E-03
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54 -0.7356538090E-03
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55 -0.9592222563E-04
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56 0.1186735893E-03
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57 -0.2275136564E-04
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58 0.1089292723E-09
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59 0.1614684825E-10
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60 0.4912714364E-04
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61 0.1001531223E+01
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62 -0.1002174283E-02
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63 -0.9090238926E-02
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64 -0.6963809477E-08
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65 0.5377120805E-04
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66 -0.4648578796E-03
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67 0.1673069645E-09
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68 -0.7711774065E-05
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69 0.3027991876E-02
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70 -0.1184977666E-03
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71 -0.2338801281E-03
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72 0.3523545965E-03
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73 -0.9498465830E-10
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74 -0.1736171371E-09
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75 -0.2884304366E-05
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76 -0.4832485070E-02
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77 0.2150421171E-02
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78 -0.8191266891E-10
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79 0.8890571722E-06
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80 0.1100936090E-02
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81 0.4298306591E-03
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82 0.5560852827E-03
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83 0.3293974363E-11
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84 0.1550291331E-03
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85 -0.1369563719E-03
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86 0.4088881394E-03
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87 0.5668575386E-03
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88 0.2801310576E-10
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89 -0.1570885137E-03
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90 -0.1362178339E-03
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91 -0.4824277505E-03
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92 -0.1093017942E-03
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93 0.3732764028E-10
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94 0.1120972188E-04
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95 -0.2125828970E-04
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96 -0.4756589292E-03
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97 -0.1157502944E-03
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98 0.4083584319E-10
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99 -0.1068657381E-04
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100 -0.2035745454E-04
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|
Sym= 1
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Ene= -11.3286385556095
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|
Spin= Alpha
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Occup= 1.99999999999999
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1 0.1001692738E+01
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2 0.9976881291E-03
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3 -0.4709545223E-02
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6 0.1564833373E-02
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9 0.7882678618E-03
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14 0.2417886250E-09
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15 0.3124353230E-03
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17 -0.7716095798E-05
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18 0.3435695985E-02
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19 0.9730824414E-09
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20 0.4045276130E-03
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21 0.2487970180E-03
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22 0.3653363105E-09
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23 0.2442653411E-02
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26 0.2685689933E-03
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27 -0.8006100346E-04
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28 0.1220625133E-10
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30 0.2542616193E-04
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32 -0.2250207425E-02
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33 0.1933521772E-02
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