9166 lines
257 KiB
Plaintext
9166 lines
257 KiB
Plaintext
[Molden Format]
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[Atoms] Angs
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C 1 6 0.0000000000 1.0920409991 -0.3177775530
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C 2 6 0.0000000000 -1.0920409991 -0.3177775530
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C 3 6 0.0000000000 0.7162338819 0.9860499214
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C 4 6 0.0000000000 -0.7162338819 0.9860499214
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O 5 8 0.0000000000 0.0000000000 -1.1321500220
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H 6 1 0.0000000000 2.0444090281 -0.8136930789
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H 7 1 0.0000000000 -2.0444090281 -0.8136930789
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H 8 1 0.0000000000 1.3714622693 1.8371343431
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H 9 1 0.0000000000 -1.3714622693 1.8371343431
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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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0.1172000000E+05 0.7100000000E-03
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0.1759000000E+04 0.5470000000E-02
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0.4008000000E+03 0.2783700000E-01
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0.1137000000E+03 0.1048000000E+00
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0.3703000000E+02 0.2830620000E+00
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0.1327000000E+02 0.4487190000E+00
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0.5025000000E+01 0.2709520000E+00
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0.1013000000E+01 0.1545800000E-01
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0.3023000000E+00 -0.2585000000E-02
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s 9 1.00
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0.1172000000E+05 -0.1600000000E-03
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0.1759000000E+04 -0.1263000000E-02
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0.4008000000E+03 -0.6267000000E-02
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0.1137000000E+03 -0.2571600000E-01
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0.3703000000E+02 -0.7092400000E-01
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0.1327000000E+02 -0.1654110000E+00
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0.5025000000E+01 -0.1169550000E+00
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0.1013000000E+01 0.5573680000E+00
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0.3023000000E+00 0.5727590000E+00
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s 1 1.00
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0.3023000000E+00 0.1000000000E+01
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p 4 1.00
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0.1770000000E+02 0.4301800000E-01
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0.3854000000E+01 0.2289130000E+00
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0.1046000000E+01 0.5087280000E+00
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0.2753000000E+00 0.4605310000E+00
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p 1 1.00
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0.2753000000E+00 0.1000000000E+01
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d 1 1.00
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0.1185000000E+01 0.1000000000E+01
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6 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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7 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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8 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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9 0
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s 4 1.00
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0.1301000000E+02 0.1968500000E-01
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0.1962000000E+01 0.1379770000E+00
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0.4446000000E+00 0.4781480000E+00
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0.1220000000E+00 0.5012400000E+00
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s 1 1.00
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0.1220000000E+00 0.1000000000E+01
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|
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p 1 1.00
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0.7270000000E+00 0.1000000000E+01
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[MO]
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Sym= 1
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Ene= -20.7584815697579
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Spin= Alpha
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Occup= 2.00000000000001
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1 -0.1499552735E-03
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2 -0.5685882411E-03
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3 -0.2195898655E-02
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4 0.1029756481E-14
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5 0.3416850076E-03
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6 0.3088918494E-03
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7 -0.1167277491E-14
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8 0.1423169242E-02
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9 -0.4106742798E-03
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10 0.1035981113E-03
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11 -0.5126937406E-04
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12 -0.5232873719E-04
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13 -0.6811796356E-15
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14 -0.1783806613E-14
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15 0.3428271781E-03
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16 -0.1499554789E-03
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17 -0.5685895091E-03
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18 -0.2195895788E-02
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19 -0.3634776023E-15
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20 -0.3416854259E-03
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21 0.3088921036E-03
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22 0.7136861575E-15
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23 -0.1423163436E-02
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24 -0.4106743493E-03
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25 0.1035979707E-03
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26 -0.5126890537E-04
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27 -0.5232906536E-04
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28 0.3537739709E-16
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29 0.1540997392E-14
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30 -0.3428273251E-03
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31 0.2982366077E-04
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32 0.1406969282E-03
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33 0.9068522175E-03
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34 -0.1919519392E-16
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35 0.7701081288E-04
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36 -0.2852708653E-03
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37 0.8983384102E-15
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38 -0.5179333892E-03
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39 -0.7724891637E-03
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40 0.2705565531E-04
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41 -0.1119651814E-03
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42 0.8490899337E-04
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43 -0.1499580669E-15
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44 0.1588467465E-15
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45 -0.1255241827E-04
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46 0.2982303355E-04
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47 0.1406939783E-03
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48 0.9068535838E-03
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49 -0.1415228227E-14
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50 -0.7701103370E-04
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51 -0.2852700097E-03
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52 0.6127494441E-15
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53 0.5179317029E-03
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54 -0.7724901555E-03
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55 0.2705574006E-04
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56 -0.1119653187E-03
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57 0.8490904587E-04
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58 0.2365973620E-15
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59 -0.1193038420E-15
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60 0.1255266581E-04
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61 -0.1000899882E+01
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62 -0.4098728628E-02
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63 0.6484803922E-02
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64 0.1038773633E-14
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65 -0.3152275327E-09
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66 -0.2230285127E-02
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67 -0.1643104288E-14
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68 0.1435072354E-08
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69 0.2973303581E-02
|
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70 -0.7158929467E-04
|
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71 0.7089809081E-04
|
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72 0.6912038626E-06
|
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73 0.3275202097E-15
|
|
74 0.3115924703E-16
|
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75 -0.4416821922E-10
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76 0.3493947555E-03
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77 -0.5099800389E-03
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78 -0.4016428812E-16
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79 -0.2288324961E-03
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80 -0.4767215515E-04
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81 0.3493968697E-03
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82 -0.5099794151E-03
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83 0.2932273757E-15
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|
84 0.2288322694E-03
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85 -0.4767222422E-04
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86 0.1859821868E-03
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87 0.2500217369E-03
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|
88 0.4170902953E-15
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89 0.1070160783E-04
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|
90 -0.9592020499E-05
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|
91 0.1859818203E-03
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92 0.2500218341E-03
|
|
93 -0.1437623910E-15
|
|
94 -0.1070177735E-04
|
|
95 -0.9592175515E-05
|
|
Sym= 1
|
|
Ene= -11.3707814453652
|
|
Spin= Alpha
|
|
Occup= 2.00000000000001
|
|
1 0.7080730633E+00
|
|
2 0.5923819539E-02
|
|
3 -0.7804062674E-02
|
|
4 -0.5461186356E-16
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5 -0.7963749815E-03
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6 -0.9505569578E-03
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7 0.9439383432E-15
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8 0.1751215216E-02
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9 -0.2045079250E-02
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10 -0.4681366674E-03
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11 0.2983325606E-03
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12 0.1698021745E-03
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13 -0.8603135959E-15
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14 -0.3403423705E-16
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15 -0.3539446989E-03
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16 -0.7080730634E+00
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17 -0.5923820245E-02
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18 0.7804059060E-02
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19 0.3840459064E-15
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20 -0.7963751343E-03
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21 0.9505579650E-03
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22 -0.3693456083E-15
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23 0.1751209968E-02
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24 0.2045074772E-02
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25 0.4681373339E-03
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26 -0.2983331888E-03
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27 -0.1698022128E-03
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28 -0.5450375447E-15
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29 -0.2539934486E-16
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30 -0.3539450003E-03
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31 0.8816871286E-02
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|
32 -0.7254638547E-03
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33 0.3804107832E-02
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|
34 -0.1447878881E-14
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35 0.4012602927E-04
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36 0.6549949582E-04
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37 0.2085327931E-14
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38 0.7557827064E-03
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39 -0.2410361378E-02
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40 0.2171013612E-03
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41 -0.7070743512E-04
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42 -0.1463939260E-03
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43 -0.1834686194E-15
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44 0.1256673154E-14
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45 -0.4206633943E-03
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46 -0.8816871868E-02
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47 0.7254613935E-03
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48 -0.3804101450E-02
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|
49 0.6262381480E-15
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|
50 0.4012552714E-04
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|
51 -0.6549980334E-04
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|
52 -0.1709633571E-14
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53 0.7557855195E-03
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|
54 0.2410357373E-02
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|
55 -0.2171011208E-03
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56 0.7070696363E-04
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|
57 0.1463941572E-03
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|
58 -0.3622471382E-16
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|
59 -0.1133160329E-15
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60 -0.4206636390E-03
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61 0.6803668502E-10
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62 0.3835913047E-09
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63 0.4368911246E-09
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|
64 -0.2243312025E-15
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65 0.5715015506E-03
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66 0.2836963069E-10
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67 -0.9724822691E-16
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68 -0.1641784256E-02
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69 0.6195591256E-09
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70 -0.2694001706E-10
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71 -0.2939787472E-10
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72 0.5633789060E-10
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73 -0.1187243881E-14
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74 0.1082707725E-14
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75 -0.2578395666E-03
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76 -0.1125010002E-02
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77 0.6058353393E-03
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