13280 lines
374 KiB
Plaintext
13280 lines
374 KiB
Plaintext
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[Molden Format]
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[Atoms] Angs
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C 1 6 0.0000000000 0.0000000000 -1.4099988121
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C 2 6 0.0000000000 1.1932681564 -0.6988838006
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C 3 6 0.0000000000 -1.1932681564 -0.6988838006
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C 4 6 0.0000000000 1.1398403526 0.6914739601
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C 5 6 0.0000000000 -1.1398403526 0.6914739601
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N 6 7 0.0000000000 0.0000000000 1.3905663207
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H 7 1 0.0000000000 0.0000000000 -2.4905278304
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H 8 1 0.0000000000 2.1472346255 -1.2045420472
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H 9 1 0.0000000000 -2.1472346255 -1.2045420472
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H 10 1 0.0000000000 2.0535203587 1.2718329621
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H 11 1 0.0000000000 -2.0535203587 1.2718329621
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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
|
||
|
|
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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|
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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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|
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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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|
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|
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p 4 1.00
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|
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0.9439000000E+01 0.3810900000E-01
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|
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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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0.6665000000E+04 0.6920000000E-03
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||
|
|
0.1000000000E+04 0.5329000000E-02
|
||
|
|
0.2280000000E+03 0.2707700000E-01
|
||
|
|
0.6471000000E+02 0.1017180000E+00
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||
|
|
0.2106000000E+02 0.2747400000E+00
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|
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0.7495000000E+01 0.4485640000E+00
|
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|
|
0.2797000000E+01 0.2850740000E+00
|
||
|
|
0.5215000000E+00 0.1520400000E-01
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|
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0.1596000000E+00 -0.3191000000E-02
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|
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|
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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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|
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0.2280000000E+03 -0.5725000000E-02
|
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|
|
0.6471000000E+02 -0.2331200000E-01
|
||
|
|
0.2106000000E+02 -0.6395500000E-01
|
||
|
|
0.7495000000E+01 -0.1499810000E+00
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|
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0.2797000000E+01 -0.1272620000E+00
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|
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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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|
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0.2002000000E+01 0.2094800000E+00
|
||
|
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0.5456000000E+00 0.5085570000E+00
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|
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0.1517000000E+00 0.4688420000E+00
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|
|
|
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p 1 1.00
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0.1517000000E+00 0.1000000000E+01
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d 1 1.00
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0.5500000000E+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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|
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0.3838000000E+01 0.2782380000E+00
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|
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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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|
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0.1357000000E+04 -0.1208000000E-02
|
||
|
|
0.3093000000E+03 -0.5992000000E-02
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|
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0.8773000000E+02 -0.2454400000E-01
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0.2856000000E+02 -0.6745900000E-01
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|
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0.1021000000E+02 -0.1580780000E+00
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|
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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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|
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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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|
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0.8170000000E+00 0.1000000000E+01
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|
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7 0
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|
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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
|
||
|
|
0.1220000000E+00 0.1000000000E+01
|
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|
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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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|
|
8 0
|
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|
|
s 4 1.00
|
||
|
|
0.1301000000E+02 0.1968500000E-01
|
||
|
|
0.1962000000E+01 0.1379770000E+00
|
||
|
|
0.4446000000E+00 0.4781480000E+00
|
||
|
|
0.1220000000E+00 0.5012400000E+00
|
||
|
|
|
||
|
|
s 1 1.00
|
||
|
|
0.1220000000E+00 0.1000000000E+01
|
||
|
|
|
||
|
|
p 1 1.00
|
||
|
|
0.7270000000E+00 0.1000000000E+01
|
||
|
|
|
||
|
|
9 0
|
||
|
|
s 4 1.00
|
||
|
|
0.1301000000E+02 0.1968500000E-01
|
||
|
|
0.1962000000E+01 0.1379770000E+00
|
||
|
|
0.4446000000E+00 0.4781480000E+00
|
||
|
|
0.1220000000E+00 0.5012400000E+00
|
||
|
|
|
||
|
|
s 1 1.00
|
||
|
|
0.1220000000E+00 0.1000000000E+01
|
||
|
|
|
||
|
|
p 1 1.00
|
||
|
|
0.7270000000E+00 0.1000000000E+01
|
||
|
|
|
||
|
|
10 0
|
||
|
|
s 4 1.00
|
||
|
|
0.1301000000E+02 0.1968500000E-01
|
||
|
|
0.1962000000E+01 0.1379770000E+00
|
||
|
|
0.4446000000E+00 0.4781480000E+00
|
||
|
|
0.1220000000E+00 0.5012400000E+00
|
||
|
|
|
||
|
|
s 1 1.00
|
||
|
|
0.1220000000E+00 0.1000000000E+01
|
||
|
|
|
||
|
|
p 1 1.00
|
||
|
|
0.7270000000E+00 0.1000000000E+01
|
||
|
|
|
||
|
|
11 0
|
||
|
|
s 4 1.00
|
||
|
|
0.1301000000E+02 0.1968500000E-01
|
||
|
|
0.1962000000E+01 0.1379770000E+00
|
||
|
|
0.4446000000E+00 0.4781480000E+00
|
||
|
|
0.1220000000E+00 0.5012400000E+00
|
||
|
|
|
||
|
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s 1 1.00
|
||
|
|
0.1220000000E+00 0.1000000000E+01
|
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|
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p 1 1.00
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|
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0.7270000000E+00 0.1000000000E+01
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|
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|
||
|
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[MO]
|
||
|
|
Sym= 1
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|
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Ene= -15.6739064356554
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|
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Spin= Alpha
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|
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Occup= 2.00000000000000
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|
1 -0.3868934451E-03
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||
|
|
2 -0.7603150503E-03
|
||
|
|
3 0.5528809082E-02
|
||
|
|
4 0.1598439433E-15
|
||
|
|
5 -0.6937757848E-08
|
||
|
|
6 -0.9416567425E-04
|
||
|
|
7 0.2038859049E-15
|
||
|
|
8 -0.4255892161E-06
|
||
|
|
9 0.2431581329E-02
|
||
|
|
10 -0.1003758146E-03
|
||
|
|
11 -0.4805060198E-04
|
||
|
|
12 0.1484179704E-03
|
||
|
|
13 0.3639535498E-15
|
||
|
|
14 0.4915388627E-17
|
||
|
|
15 -0.2214664380E-07
|
||
|
|
16 0.2221622533E-03
|
||
|
|
17 0.3477510784E-03
|
||
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|
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91 0.2180670970E+00
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92 -0.4142528529E+00
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93 0.9703021367E-16
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94 0.6492247260E-01
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95 0.1943257373E-01
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96 0.1697648160E+01
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97 -0.2280295140E-01
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||
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98 -0.4794008276E-15
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99 0.1282304023E+00
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100 0.3592809848E+00
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||
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101 0.7698764554E-01
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||
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102 0.2635760952E-01
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||
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103 0.5599379645E-15
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||
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104 -0.1189573732E-01
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||
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105 -0.1653529549E-01
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||
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106 -0.4466175767E+00
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||
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107 0.8008409433E-01
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108 -0.3636676997E-15
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109 -0.7624661611E-01
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110 -0.2321030278E-04
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111 0.4242281013E-01
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||
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112 -0.4310214229E-01
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||
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113 0.3815105615E-15
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||
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114 -0.6134833332E-02
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115 -0.1743478955E-01
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