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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|
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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= -20.7584790930297
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Spin= Alpha
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Occup= 2.00000000000001
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1 -0.1012038909E-03
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2 -0.5682173035E-03
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3 -0.2196113845E-02
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4 0.1029744589E-14
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5 0.3416138026E-03
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6 0.3088193948E-03
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7 -0.1167167618E-14
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8 0.1423095739E-02
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9 -0.4106026008E-03
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10 0.1035541610E-03
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11 -0.5123320507E-04
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12 -0.5232095590E-04
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13 -0.6812347206E-15
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14 -0.1783746196E-14
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15 0.3428127517E-03
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16 -0.1012670591E-03
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17 -0.5682190688E-03
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18 -0.2196110446E-02
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19 -0.3632785164E-15
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20 -0.3416142853E-03
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21 0.3088197333E-03
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22 0.7135927306E-15
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23 -0.1423089838E-02
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24 -0.4106025371E-03
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25 0.1035540441E-03
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26 -0.5123274513E-04
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27 -0.5232129892E-04
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28 0.3539111741E-16
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29 0.1540990954E-14
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30 -0.3428129088E-03
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31 0.3008744952E-04
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32 0.1406879754E-03
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33 0.9068301656E-03
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34 -0.1913026977E-16
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35 0.7699760821E-04
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36 -0.2852691783E-03
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37 0.8982265357E-15
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38 -0.5178917531E-03
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39 -0.7724606752E-03
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40 0.2707416327E-04
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41 -0.1119648290E-03
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42 0.8489013203E-04
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43 -0.1500242304E-15
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44 0.1588589904E-15
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45 -0.1256857753E-04
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46 0.3004019573E-04
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47 0.1406846380E-03
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48 0.9068318596E-03
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49 -0.1415273044E-14
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50 -0.7699783024E-04
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51 -0.2852683247E-03
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52 0.6128086811E-15
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53 0.5178902647E-03
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54 -0.7724615429E-03
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55 0.2707427714E-04
|
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56 -0.1119649799E-03
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57 0.8489016903E-04
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58 0.2365390722E-15
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59 -0.1193313607E-15
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60 0.1256883629E-04
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61 -0.1000899744E+01
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62 -0.4098566634E-02
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63 0.6484499179E-02
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64 0.1038786759E-14
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65 -0.2894440905E-09
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66 -0.2230259808E-02
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67 -0.1643176498E-14
|
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68 0.1351192097E-08
|
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69 0.2973160137E-02
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70 -0.7156163711E-04
|
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71 0.7088366877E-04
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|
72 0.6779683433E-06
|
|
73 0.3275395670E-15
|
|
74 0.3114179196E-16
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|
75 -0.5506358831E-10
|
|
76 0.3493580894E-03
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|
77 -0.5098623059E-03
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78 -0.4015713192E-16
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79 -0.2288034297E-03
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80 -0.4767918164E-04
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81 0.3493602756E-03
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|
82 -0.5098617404E-03
|
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83 0.2933261738E-15
|
|
84 0.2288032323E-03
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|
85 -0.4767925766E-04
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86 0.1860014467E-03
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|
87 0.2500040529E-03
|
|
88 0.4171601021E-15
|
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89 0.1069288043E-04
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|
90 -0.9603811641E-05
|
|
91 0.1860011329E-03
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92 0.2500040747E-03
|
|
93 -0.1436900239E-15
|
|
94 -0.1069304052E-04
|
|
95 -0.9603992740E-05
|
|
Sym= 1
|
|
Ene= -11.3707976326876
|
|
Spin= Alpha
|
|
Occup= 2.00000000000001
|
|
1 0.1201384445E-03
|
|
2 0.3826051045E-03
|
|
3 -0.3320780468E-02
|
|
4 0.7348377545E-16
|
|
5 0.1666531688E-03
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6 0.7089911092E-04
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7 -0.4528848399E-15
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8 0.1998003085E-02
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9 -0.2184930374E-02
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10 0.1184463111E-03
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11 -0.1584982763E-03
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12 0.4005057233E-04
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13 -0.4688680482E-16
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14 -0.6400521882E-15
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15 -0.1045618730E-03
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16 -0.1001334618E+01
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17 -0.8003984319E-02
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18 0.7762696871E-02
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19 -0.1788928407E-14
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20 -0.1294807286E-02
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21 0.1415341291E-02
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22 0.6959676425E-15
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23 0.4958984358E-03
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24 0.7212585561E-03
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25 0.7856489665E-03
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26 -0.5854780003E-03
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27 -0.2001695733E-03
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28 -0.5161568780E-15
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29 0.2977052278E-16
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30 -0.4020761665E-03
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31 -0.1251419112E-03
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32 -0.4600448164E-03
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33 0.2982961570E-02
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|
34 -0.1696898257E-14
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35 0.1645717771E-03
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|
36 0.2991138230E-04
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|
37 0.2614560414E-14
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|
38 0.8949960616E-04
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|
39 -0.2005613259E-02
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40 -0.3074231107E-04
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41 -0.5694801784E-04
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42 0.8770065493E-04
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43 0.5600610197E-15
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|
44 0.7695419290E-15
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45 -0.1374793544E-03
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|
46 0.3679080488E-03
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47 0.6938598365E-03
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48 -0.2585671631E-02
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49 0.8952939346E-15
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|
50 -0.1064643591E-03
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|
51 -0.6381055357E-04
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|
52 -0.1791846346E-14
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|
53 0.9425215309E-03
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|
54 0.1428997670E-02
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|
55 -0.3514937207E-03
|
|
56 0.4868682737E-04
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|
57 0.3028172194E-03
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|
58 0.5779077234E-15
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|
59 0.2003167463E-15
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60 -0.4712354777E-03
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61 -0.3536847134E-03
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62 -0.1659329219E-02
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63 0.3121278398E-02
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64 -0.2862686714E-15
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65 0.4040495930E-03
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66 -0.2575204517E-03
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67 0.6697582396E-15
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68 -0.1157970340E-02
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69 0.1469233410E-02
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70 -0.2841955371E-03
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71 0.1479041006E-03
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72 0.1362914365E-03
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73 -0.1030583845E-14
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74 0.9479996006E-15
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75 -0.1824964543E-03
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76 -0.4221966294E-03
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77 -0.7800218305E-03
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