13280 lines
374 KiB
Plaintext
13280 lines
374 KiB
Plaintext
[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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|
|
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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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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
|
|
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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|
|
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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|
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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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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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|
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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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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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|
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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
|
|
0.8773000000E+02 -0.2454400000E-01
|
|
0.2856000000E+02 -0.6745900000E-01
|
|
0.1021000000E+02 -0.1580780000E+00
|
|
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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|
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s 1 1.00
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0.2248000000E+00 0.1000000000E+01
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|
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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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|
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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
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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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9 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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10 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
|
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|
|
s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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|
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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11 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= -15.6660252926567
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Spin= Alpha
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Occup= 2.00000000000000
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1 -0.4140466420E-03
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2 -0.9175796168E-03
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3 0.5185276921E-02
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4 -0.2739311207E-09
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5 -0.1192008610E-05
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6 -0.1616668525E-03
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7 0.3700105635E-09
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8 -0.1659462926E-04
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9 0.2590614509E-02
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10 -0.1084300205E-03
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11 -0.9332870316E-04
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12 0.2017502228E-03
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13 0.5053914788E-10
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14 0.1119557289E-10
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15 0.1045573654E-05
|
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16 0.2195774589E-03
|
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17 0.2988568317E-03
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18 -0.4958520351E-02
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19 -0.1768353461E-09
|
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20 0.5128839098E-04
|
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21 -0.1951542499E-03
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22 0.1795520318E-09
|
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23 0.2490736417E-02
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24 -0.1295855475E-02
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25 0.1845148951E-05
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26 0.1233147828E-04
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27 -0.1417280890E-04
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28 -0.1112588305E-09
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29 0.2503816285E-09
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30 0.3010976006E-03
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31 0.2171248588E-03
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32 0.2827231629E-03
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33 -0.4929492538E-02
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|
34 -0.2057230029E-10
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|
35 -0.8156865092E-04
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|
36 -0.2385390589E-03
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|
37 -0.1122547235E-09
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|
38 -0.2499431932E-02
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|
39 -0.1249122623E-02
|
|
40 0.4343354977E-06
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41 0.1572652242E-04
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|
42 -0.1615704937E-04
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43 0.1106778392E-10
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|
44 0.9302141612E-10
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45 -0.3075477319E-03
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46 0.5972243822E-04
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47 -0.5584376139E-03
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48 0.5213083590E-02
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|
49 -0.1899070344E-09
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50 0.1352855096E-02
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|
51 -0.1284612431E-02
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|
52 -0.2402650165E-09
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|
53 -0.2886105906E-02
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54 -0.6642101782E-03
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55 0.2089525003E-03
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56 -0.2156409966E-03
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57 0.6687885746E-05
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58 -0.3258868254E-10
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59 0.9978238835E-11
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60 0.1083262388E-02
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61 0.3017444030E-03
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|
62 -0.7231777065E-03
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63 0.5253181450E-02
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64 0.1468582043E-09
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65 -0.1486364289E-02
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|
66 -0.1320301573E-02
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67 -0.1080659190E-09
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68 0.2925956592E-02
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69 -0.5979702722E-03
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70 0.2136656910E-03
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71 -0.2191827155E-03
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|
72 0.5516420618E-05
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|
73 -0.6046091923E-10
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|
74 0.1328311927E-09
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|
75 -0.1099378357E-02
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|
76 0.1001509504E+01
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|
77 -0.6668169297E-02
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|
78 -0.1077043164E-01
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|
79 0.3234460116E-09
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|
80 0.1125980490E-03
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|
81 -0.8703899765E-02
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|
82 -0.3056979300E-10
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83 0.1278199034E-04
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84 0.3746027552E-02
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|
85 -0.3237762655E-03
|
|
86 0.1566497559E-03
|
|
87 0.1671221743E-03
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|
88 0.6935201399E-10
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|
89 -0.4564130894E-10
|
|
90 -0.5451982937E-05
|
|
91 -0.1601410660E-03
|
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92 0.6474059156E-03
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93 -0.1760489950E-10
|
|
94 0.4027777139E-06
|
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95 -0.1138650222E-03
|
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96 0.2888616089E-04
|
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97 -0.5900498233E-03
|
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98 0.7453248354E-10
|
|
99 -0.1390000190E-03
|
|
100 -0.2141276783E-04
|
|
101 0.5848761961E-04
|
|
102 -0.6027252661E-03
|
|
103 0.6392823104E-11
|
|
104 0.1415579760E-03
|
|
105 -0.2314025352E-04
|
|
106 0.5589484989E-03
|
|
107 0.6017803926E-03
|
|
108 0.8199437044E-10
|
|
109 0.2817953992E-03
|
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110 -0.2965105167E-04
|
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111 0.5679840634E-03
|
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112 0.6040047510E-03
|
|
113 0.2343639855E-10
|
|
114 -0.2857574173E-03
|
|
115 -0.3108040237E-04
|
|
Sym= 1
|
|
Ene= -11.3606329516894
|
|
Spin= Alpha
|
|
Occup= 2.00000000000000
|
|
1 0.5186870427E-04
|
|
2 0.2943655433E-03
|
|
3 -0.5217320077E-02
|
|
4 -0.1321031405E-09
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