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 0.6887287099 -1.2253250788
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C 2 6 0.0000000000 -0.6887287099 -1.2253250788
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C 3 6 0.0000000000 1.3190902155 0.0185922013
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C 4 6 0.0000000000 -1.3190902155 0.0185922013
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N 5 7 0.0000000000 0.6679711884 1.1806192355
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N 6 7 0.0000000000 -0.6679711884 1.1806192355
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H 7 1 0.0000000000 2.3961366636 0.1021297874
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H 8 1 0.0000000000 -2.3961366636 0.1021297874
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H 9 1 0.0000000000 1.2647944616 -2.1377051748
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H 10 1 0.0000000000 -1.2647944616 -2.1377051748
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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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0.6665000000E+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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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 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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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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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= -15.6958237991839
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Spin= Alpha
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Occup= 2.00000000000000
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1 0.3174837501E-04
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2 0.1613667932E-03
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3 0.5599934819E-03
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4 -0.1340813121E-13
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5 0.1215619609E-03
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6 0.2393865000E-03
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7 0.5566093151E-13
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8 -0.8100607025E-03
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9 0.8641768623E-03
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10 0.1524763969E-04
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11 -0.1553226869E-03
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12 0.1400684190E-03
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13 -0.4978827244E-14
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14 0.1118643024E-13
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15 -0.3060266623E-04
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16 0.3174837502E-04
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17 0.1613667933E-03
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18 0.5599934818E-03
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19 0.1347991725E-13
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20 -0.1215619609E-03
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21 0.2393865000E-03
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22 -0.5541257313E-13
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23 0.8100607025E-03
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24 0.8641768622E-03
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25 0.1524763969E-04
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26 -0.1553226869E-03
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27 0.1400684190E-03
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28 -0.5203691710E-14
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29 -0.1102988470E-13
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30 0.3060266623E-04
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31 0.6000393461E-04
|
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32 0.4072848764E-03
|
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33 -0.3459640026E-02
|
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34 0.1552507138E-14
|
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35 -0.2039420153E-03
|
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36 0.6532436691E-04
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37 -0.4547828674E-13
|
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38 0.2606327333E-02
|
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39 -0.9628913070E-03
|
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40 0.5746816599E-04
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41 -0.2675648534E-03
|
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42 0.2101091163E-03
|
|
43 0.1509460367E-13
|
|
44 -0.1107475570E-13
|
|
45 -0.3602433394E-03
|
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46 0.6000393461E-04
|
|
47 0.4072848764E-03
|
|
48 -0.3459640026E-02
|
|
49 -0.1311427799E-14
|
|
50 0.2039420153E-03
|
|
51 0.6532436691E-04
|
|
52 0.4499758478E-13
|
|
53 -0.2606327333E-02
|
|
54 -0.9628913071E-03
|
|
55 0.5746816599E-04
|
|
56 -0.2675648534E-03
|
|
57 0.2101091163E-03
|
|
58 0.1489592368E-13
|
|
59 0.1103460939E-13
|
|
60 0.3602433394E-03
|
|
61 -0.7079114282E+00
|
|
62 -0.3870413336E-02
|
|
63 0.5521766139E-02
|
|
64 -0.9896743462E-14
|
|
65 0.1271117388E-02
|
|
66 0.2155405228E-02
|
|
67 0.3725216570E-13
|
|
68 -0.8481249652E-03
|
|
69 -0.2838746636E-02
|
|
70 0.4219395629E-06
|
|
71 0.2003839994E-03
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|
72 -0.2008061355E-03
|
|
73 0.2061513105E-13
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|
74 -0.1897956390E-13
|
|
75 0.4522646935E-04
|
|
76 -0.7079114282E+00
|
|
77 -0.3870413336E-02
|
|
78 0.5521766139E-02
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|
79 0.1011484625E-13
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|
80 -0.1271117388E-02
|
|
81 0.2155405228E-02
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|
82 -0.3737908031E-13
|
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83 0.8481249651E-03
|
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84 -0.2838746636E-02
|
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85 0.4219395655E-06
|
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86 0.2003839994E-03
|
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87 -0.2008061355E-03
|
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88 0.2070522415E-13
|
|
89 0.1902217117E-13
|
|
90 -0.4522646935E-04
|
|
91 0.9051758814E-04
|
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92 -0.7857745060E-03
|
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93 0.4168766101E-14
|
|
94 -0.1346909810E-03
|
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95 0.1611545034E-03
|
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96 0.9051758814E-04
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97 -0.7857745060E-03
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98 -0.4533543817E-14
|
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99 0.1346909810E-03
|
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100 0.1611545034E-03
|
|
101 0.1882234930E-03
|
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102 0.3001854583E-03
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103 -0.3754156003E-14
|
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104 0.4902826276E-04
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105 -0.1701363576E-04
|
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106 0.1882234930E-03
|
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107 0.3001854583E-03
|
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108 0.3490805591E-14
|
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109 -0.4902826276E-04
|
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110 -0.1701363576E-04
|
|
Sym= 1
|
|
Ene= -15.6949719515229
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 0.1407479973E-03
|
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2 0.4763511239E-03
|
|
3 -0.4324937600E-02
|
|
4 0.1041567118E-09
|
|
5 -0.6937432533E-04
|
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6 -0.6451826196E-04
|
|
7 -0.2202805186E-09
|
|
8 0.2142298484E-02
|
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9 -0.1580042731E-02
|
|
10 0.3407444596E-04
|
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11 0.9450111080E-04
|
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12 -0.1285755367E-03
|
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13 0.2527677508E-09
|
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14 -0.1596828408E-09
|
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15 0.4867830790E-04
|
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16 -0.1407479973E-03
|
|
17 -0.4763511239E-03
|
|
18 0.4324937600E-02
|
|
19 -0.1041561713E-09
|
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20 -0.6937432532E-04
|
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21 0.6451826196E-04
|
|
22 0.2202802972E-09
|
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