mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-21 06:25:15 -04:00
620 lines
17 KiB
Text
620 lines
17 KiB
Text
#
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H TZV2P-GTH
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5
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1 0 0 3 1
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10.8827241585 -0.0167058885
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3.0968750876 -0.0627538300
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0.9874518162 -0.1917521975
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1 0 0 1 1
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0.3450687533 1.0000000000
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1 0 0 1 1
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0.1492693554 1.0000000000
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2 1 1 1 1
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1.4070000000 1.0000000000
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2 1 1 1 1
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0.3880000000 1.0000000000
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#
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H cc-TZV2P-GTH
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6
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1 0 0 3 1
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10.8827241585 -0.0167058885
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3.0968750876 -0.0627538300
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0.9874518162 -0.1917521975
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1 0 0 1 1
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0.3450687533 1.0000000000
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1 0 0 1 1
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0.1492693554 1.0000000000
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2 1 1 1 1
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1.4070000000 1.0000000000
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2 1 1 1 1
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0.3880000000 1.0000000000
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3 2 2 1 1
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1.0570000000 1.0000000000
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#
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H cc-QZV3P-GTH
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10
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1 0 0 3 1
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12.5350945530 0.0114321687
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4.5491539489 0.0344048283
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1.6685193606 0.1007746979
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1 0 0 1 1
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0.6523849556 1.0000000000
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1 0 0 1 1
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0.2733011244 1.0000000000
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1 0 0 1 1
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0.1390608890 1.0000000000
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2 1 1 1 1
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2.2920000000 1.0000000000
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2 1 1 1 1
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0.8380000000 1.0000000000
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2 1 1 1 1
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0.2920000000 1.0000000000
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3 2 2 1 1
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2.0620000000 1.0000000000
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3 2 2 1 1
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0.6620000000 1.0000000000
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4 3 3 1 1
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1.3970000000 1.0000000000
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H DZVP-GTH
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3
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1 0 0 3 1
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8.3744350009 -0.0283380461
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1.8058681460 -0.1333810052
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0.4852528328 -0.3995676063
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1 0 0 1 1
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0.1658236932 1.0000000000
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2 1 1 1 1
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0.7270000000 1.0000000000
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#
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C DZVP-GTH
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3
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2 0 1 3 1 1
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4.3362376436 0.1490797872 -0.0878123619
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1.2881838513 -0.0292640031 -0.2775560300
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0.4037767149 -0.6882040510 -0.4712295093
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2 0 1 1 1 1
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0.1187877657 1.0000000000 1.0000000000
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3 2 2 1 1
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0.5500000000 1.0000000000
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#
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C TZV2P-GTH
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5
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2 0 1 3 1 1
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5.3685662937 0.0974901974 -0.0510969367
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1.9830691554 0.1041996677 -0.1693035193
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0.6978346167 -0.3645093878 -0.3579933930
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2 0 1 1 1 1
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0.2430968816 1.0000000000 1.0000000000
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2 0 1 1 1 1
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0.0812865018 1.0000000000 1.0000000000
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3 2 2 1 1
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1.0970000000 1.0000000000
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3 2 2 1 1
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0.3180000000 1.0000000000
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#
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C cc-TZV2P-GTH
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6
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2 0 1 3 1 1
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5.3685662937 0.0974901974 -0.0510969367
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1.9830691554 0.1041996677 -0.1693035193
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0.6978346167 -0.3645093878 -0.3579933930
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2 0 1 1 1 1
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0.2430968816 1.0000000000 1.0000000000
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2 0 1 1 1 1
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0.0812865018 1.0000000000 1.0000000000
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3 2 2 1 1
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1.0970000000 1.0000000000
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3 2 2 1 1
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0.3180000000 1.0000000000
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4 3 3 1 1
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0.7610000000 1.0000000000
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#
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C cc-QZV3P-GTH
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10
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2 0 1 3 1 1
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6.2117903778 -0.0646967401 0.0325569458
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2.6063423906 -0.1297753357 0.1202876489
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1.0110258071 0.1365330322 0.2556810166
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2 0 1 1 1 1
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0.4099767831 1.0000000000 1.0000000000
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2 0 1 1 1 1
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0.1615409293 1.0000000000 1.0000000000
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2 0 1 1 1 1
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0.0597349919 1.0000000000 1.0000000000
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3 2 2 1 1
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1.8480000000 1.0000000000
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3 2 2 1 1
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0.6490000000 1.0000000000
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3 2 2 1 1
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0.2280000000 1.0000000000
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4 3 3 1 1
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1.4190000000 1.0000000000
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4 3 3 1 1
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0.4850000000 1.0000000000
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5 4 4 1 1
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1.0110000000 1.0000000000
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#
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N DZVP-GTH
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3
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2 0 1 3 1 1
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6.1526903413 0.1506300537 -0.0950603476
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1.8236332280 -0.0360100734 -0.2918864295
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0.5676628870 -0.6942023212 -0.4739050050
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2 0 1 1 1 1
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0.1628222852 1.0000000000 1.0000000000
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3 2 2 1 1
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0.8170000000 1.0000000000
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#
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N TZV2P-GTH
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5
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2 0 1 3 1 1
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7.6227447102 0.0983924689 -0.0561654555
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2.7970605447 0.1045217098 -0.1798165209
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0.9909765447 -0.3742661352 -0.3653986185
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2 0 1 1 1 1
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0.3417314862 1.0000000000 1.0000000000
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2 0 1 1 1 1
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0.1116822743 1.0000000000 1.0000000000
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3 2 2 1 1
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1.6540000000 1.0000000000
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3 2 2 1 1
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0.4690000000 1.0000000000
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#
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N cc-TZV2P-GTH
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6
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2 0 1 3 1 1
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7.6227447102 0.0983924689 -0.0561654555
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2.7970605447 0.1045217098 -0.1798165209
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0.9909765447 -0.3742661352 -0.3653986185
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2 0 1 1 1 1
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0.3417314862 1.0000000000 1.0000000000
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2 0 1 1 1 1
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0.1116822743 1.0000000000 1.0000000000
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3 2 2 1 1
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1.6540000000 1.0000000000
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3 2 2 1 1
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0.4690000000 1.0000000000
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4 3 3 1 1
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1.0930000000 1.0000000000
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#
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N cc-QZV3P-GTH
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10
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2 0 1 3 1 1
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8.8030997240 -0.0653598725 0.0363703004
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3.6785202400 -0.1318019698 0.1277243136
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1.4352947631 0.1465239013 0.2667499496
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2 0 1 1 1 1
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0.5774326402 1.0000000000 1.0000000000
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2 0 1 1 1 1
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0.2247320708 1.0000000000 1.0000000000
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2 0 1 1 1 1
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0.0818920852 1.0000000000 1.0000000000
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3 2 2 1 1
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2.8370000000 1.0000000000
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3 2 2 1 1
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0.9680000000 1.0000000000
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3 2 2 1 1
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0.3350000000 1.0000000000
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4 3 3 1 1
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2.0270000000 1.0000000000
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4 3 3 1 1
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0.6850000000 1.0000000000
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5 4 4 1 1
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1.427000000 1.0000000000
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#
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O DZVP-GTH
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3
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2 0 1 3 1 1
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8.3043855492 0.1510165999 -0.0995679273
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2.4579484191 -0.0393195364 -0.3011422449
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0.7597373434 -0.6971724029 -0.4750857083
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2 0 1 1 1 1
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0.2136388632 1.0000000000 1.0000000000
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3 2 2 1 1
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1.1850000000 1.0000000000
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#
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O TZV2P-GTH
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5
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2 0 1 3 1 1
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10.2674419938 0.0989598460 -0.0595856940
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3.7480495696 0.1041178339 -0.1875649045
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1.3308337704 -0.3808255700 -0.3700707718
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2 0 1 1 1 1
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0.4556802254 1.0000000000 1.0000000000
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2 0 1 1 1 1
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0.1462920596 1.0000000000 1.0000000000
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3 2 2 1 1
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2.3140000000 1.0000000000
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3 2 2 1 1
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0.6450000000 1.0000000000
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#
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O cc-TZV2P-GTH
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6
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2 0 1 3 1 1
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10.2674419938 0.0989598460 -0.0595856940
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3.7480495696 0.1041178339 -0.1875649045
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1.3308337704 -0.3808255700 -0.3700707718
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2 0 1 1 1 1
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0.4556802254 1.0000000000 1.0000000000
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2 0 1 1 1 1
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0.1462920596 1.0000000000 1.0000000000
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3 2 2 1 1
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2.3140000000 1.0000000000
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3 2 2 1 1
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0.6450000000 1.0000000000
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4 3 3 1 1
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1.4280000000 1.0000000000
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#
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O cc-QZV3P-GTH
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10
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2 0 1 3 1 1
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11.8298677444 -0.0658681959 0.0389990698
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4.9326307395 -0.1327117781 0.1329824319
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1.9312997298 0.1529660213 0.2737974007
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2 0 1 1 1 1
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0.7724003899 1.0000000000 1.0000000000
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2 0 1 1 1 1
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0.2976334392 1.0000000000 1.0000000000
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2 0 1 1 1 1
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0.1070061063 1.0000000000 1.0000000000
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3 2 2 1 1
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3.7750000000 1.0000000000
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3 2 2 1 1
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1.3000000000 1.0000000000
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3 2 2 1 1
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0.4440000000 1.0000000000
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4 3 3 1 1
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2.666000000 1.0000000000
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4 3 3 1 1
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0.859000000 1.0000000000
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5 4 4 1 1
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1.846000000 1.0000000000
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#
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S TZV2P-GTH
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5
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3 0 1 3 1 1
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2.9775941238 -0.0684133054 0.0522484808
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2.0190866819 0.4095039721 -0.0232128642
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0.6439412840 -0.3403336830 -0.3459753011
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2 0 1 1 1 1
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0.2501987605 1.0000000000 1.0000000000
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2 0 1 1 1 1
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0.0891650206 1.0000000000 1.0000000000
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3 2 2 1 1
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0.8190000000 1.0000000000
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3 2 2 1 1
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0.2690000000 1.0000000000
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Se TZV2P-GTH
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8
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1 0 0 2 1
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3.1809750900 -1.256282E-01
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1.9240984800 4.515779E-01
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1 0 0 1 1
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0.3502523600 1.0000000000
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1 0 0 1 1
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0.1327280900 1.0000000000
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1 1 1 2 1
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2.1920455800 7.889464E-02
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0.4967960400 -3.733919E-01
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1 1 1 1 1
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|
0.2006987600 1.0000000000
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|
1 1 1 1 1
|
|
0.0736032300 1.0000000000
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|
1 2 2 1 1
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|
0.47683613 1.0000000
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1 2 2 1 1
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|
0.18535160 1.0000000
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Cd TZVP-GTH
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9
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1 0 0 2 1
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3.1317008100 -1.627196E-02
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0.5181703100 9.427613E-01
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1 0 0 1 1
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0.3453391600 1.000
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|
1 0 0 1 1
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0.0735173800 1.000
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1 1 1 1 1
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0.50111879846 1.000
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1 1 1 1 1
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0.16000000000 1.000
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|
1 2 2 2 1
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2.5750859200 2.860496E-01
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1.2404997800 4.235032E-01
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1 2 2 1 1
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0.5181703100 1.0
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1 2 2 1 1
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0.1883080100 1.0
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1 3 3 1 1
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1.5981300 1.0
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#
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H TZ_fiodena_opt
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10
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1 0 0 1 1
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8.5115919487 1.0000000000
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1 0 0 1 1
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1.8744684087 1.0000000000
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|
1 0 0 1 1
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|
0.5632515602 1.0000000000
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|
1 0 0 1 1
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|
0.3698299759 1.0000000000
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1 1 1 1 1
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|
2.3711712242 1.0000000000
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1 1 1 1 1
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1.1794161391 1.0000000000
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1 1 1 1 1
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|
0.6050431621 1.0000000000
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1 2 2 1 1
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1.8092525711 1.0000000000
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1 2 2 1 1
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1.1433220615 1.0000000000
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1 3 3 1 1
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1.8065804513 1.0000000000
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#
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C TZ_fiodena_opt
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20
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1 0 0 1 1
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22.2608165950 1.0000000000
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1 0 0 1 1
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7.1315246807 1.0000000000
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1 0 0 1 1
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3.5380450775 1.0000000000
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1 0 0 1 1
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1.2333453175 1.0000000000
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1 0 0 1 1
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0.2821517353 1.0000000000
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1 0 0 1 1
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0.3468258230 1.0000000000
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1 1 1 1 1
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7.2975063903 1.0000000000
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1 1 1 1 1
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|
3.7896065213 1.0000000000
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1 1 1 1 1
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|
1.0633834831 1.0000000000
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|
1 1 1 1 1
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0.2356430320 1.0000000000
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1 1 1 1 1
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|
0.5078423493 1.0000000000
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|
1 2 2 1 1
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|
9.9000557486 1.0000000000
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1 2 2 1 1
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|
2.3408375066 1.0000000000
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|
1 2 2 1 1
|
|
1.5195338451 1.0000000000
|
|
1 2 2 1 1
|
|
0.5788522388 1.0000000000
|
|
1 2 2 1 1
|
|
0.3721345858 1.0000000000
|
|
1 3 3 1 1
|
|
1.9332589728 1.0000000000
|
|
1 3 3 1 1
|
|
1.1560553410 1.0000000000
|
|
1 3 3 1 1
|
|
0.4987261239 1.0000000000
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1 4 4 1 1
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1.2175667359 1.0000000000
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#
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N TZ_fiodena_opt
|
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20
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1 0 0 1 1
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21.6812818892 1.0000000000
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1 0 0 1 1
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7.9027065688 1.0000000000
|
|
1 0 0 1 1
|
|
2.4447520737 1.0000000000
|
|
1 0 0 1 1
|
|
1.2617706294 1.0000000000
|
|
1 0 0 1 1
|
|
0.8067419821 1.0000000000
|
|
1 0 0 1 1
|
|
0.2885279906 1.0000000000
|
|
1 1 1 1 1
|
|
10.3296673020 1.0000000000
|
|
1 1 1 1 1
|
|
2.9182107455 1.0000000000
|
|
1 1 1 1 1
|
|
1.3834177164 1.0000000000
|
|
1 1 1 1 1
|
|
0.7162830530 1.0000000000
|
|
1 1 1 1 1
|
|
0.3296257918 1.0000000000
|
|
1 2 2 1 1
|
|
13.9094333585 1.0000000000
|
|
1 2 2 1 1
|
|
4.5822351942 1.0000000000
|
|
1 2 2 1 1
|
|
2.1943496520 1.0000000000
|
|
1 2 2 1 1
|
|
0.8349245145 1.0000000000
|
|
1 2 2 1 1
|
|
0.4510857395 1.0000000000
|
|
1 3 3 1 1
|
|
3.4744937308 1.0000000000
|
|
1 3 3 1 1
|
|
1.5532348673 1.0000000000
|
|
1 3 3 1 1
|
|
0.8522508678 1.0000000000
|
|
1 4 4 1 1
|
|
1.7674440596 1.0000000000
|
|
#
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O TZ_fiodena_opt
|
|
20
|
|
1 0 0 1 1
|
|
24.5595006061 1.0000000000
|
|
1 0 0 1 1
|
|
8.3254503805 1.0000000000
|
|
1 0 0 1 1
|
|
2.8895585562 1.0000000000
|
|
1 0 0 1 1
|
|
1.3383587201 1.0000000000
|
|
1 0 0 1 1
|
|
0.8797495165 1.0000000000
|
|
1 0 0 1 1
|
|
0.2902204697 1.0000000000
|
|
1 1 1 1 1
|
|
15.0341204959 1.0000000000
|
|
1 1 1 1 1
|
|
3.9838033442 1.0000000000
|
|
1 1 1 1 1
|
|
2.2151496463 1.0000000000
|
|
1 1 1 1 1
|
|
0.8979637674 1.0000000000
|
|
1 1 1 1 1
|
|
0.4128471304 1.0000000000
|
|
1 2 2 1 1
|
|
15.8683289847 1.0000000000
|
|
1 2 2 1 1
|
|
5.3913486662 1.0000000000
|
|
1 2 2 1 1
|
|
2.5385447175 1.0000000000
|
|
1 2 2 1 1
|
|
1.0911199995 1.0000000000
|
|
1 2 2 1 1
|
|
0.3766843343 1.0000000000
|
|
1 3 3 1 1
|
|
4.6812603411 1.0000000000
|
|
1 3 3 1 1
|
|
2.1656106741 1.0000000000
|
|
1 3 3 1 1
|
|
1.0331835741 1.0000000000
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|
1 4 4 1 1
|
|
2.3079719899 1.0000000000
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#
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H RI_DZVP-GTH
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|
6
|
|
1 0 0 1 1
|
|
5.1158895200 1.0000000
|
|
1 0 0 1 1
|
|
1.1429652800 1.0000000
|
|
1 0 0 1 1
|
|
0.29166153000 1.0000000
|
|
1 1 1 1 1
|
|
1.9149640300 1.0000000
|
|
1 1 1 1 1
|
|
0.98640124000 1.0000000
|
|
1 2 2 1 1
|
|
1.1720834700 1.0000000
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|
#
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|
C RI_DZVP-GTH
|
|
17
|
|
1 0 0 1 1
|
|
13.804500000 1.0000000
|
|
1 0 0 1 1
|
|
4.7727700000 1.0000000
|
|
1 0 0 1 1
|
|
1.5133300000 1.0000000
|
|
1 0 0 1 1
|
|
0.78269700000 1.0000000
|
|
1 0 0 1 1
|
|
0.40907200000 1.0000000
|
|
1 0 0 1 1
|
|
0.20679600000 1.0000000
|
|
1 1 1 1 1
|
|
20.885100000 1.0000000
|
|
1 1 1 1 1
|
|
6.0052300000 1.0000000
|
|
1 1 1 1 1
|
|
1.7206000000 1.0000000
|
|
1 1 1 1 1
|
|
0.75446500000 1.0000000
|
|
1 1 1 1 1
|
|
0.32166700000 1.0000000
|
|
1 2 2 1 1
|
|
10.171500000 1.0000000
|
|
1 2 2 1 1
|
|
2.6784400000 1.0000000
|
|
1 2 2 1 1
|
|
0.92251500000 1.0000000
|
|
1 2 2 1 1
|
|
0.34084200000 1.0000000
|
|
1 3 3 1 1
|
|
2.7429300000 1.0000000
|
|
1 3 3 1 1
|
|
0.89575600000 1.0000000
|
|
#
|
|
O RI_DZVP-GTH
|
|
17
|
|
1 0 0 1 1
|
|
25.578000000 1.0000000
|
|
1 0 0 1 1
|
|
9.5514800000 1.0000000
|
|
1 0 0 1 1
|
|
2.9396000000 1.0000000
|
|
1 0 0 1 1
|
|
1.3963800000 1.0000000
|
|
1 0 0 1 1
|
|
0.90506100000 1.0000000
|
|
1 0 0 1 1
|
|
0.42137600000 1.0000000
|
|
1 1 1 1 1
|
|
36.129200000 1.0000000
|
|
1 1 1 1 1
|
|
10.881700000 1.0000000
|
|
1 1 1 1 1
|
|
3.2059400000 1.0000000
|
|
1 1 1 1 1
|
|
1.4038700000 1.0000000
|
|
1 1 1 1 1
|
|
0.61276300000 1.0000000
|
|
1 2 2 1 1
|
|
15.251100000 1.0000000
|
|
1 2 2 1 1
|
|
4.5208700000 1.0000000
|
|
1 2 2 1 1
|
|
1.8122100000 1.0000000
|
|
1 2 2 1 1
|
|
0.59220100000 1.0000000
|
|
1 3 3 1 1
|
|
4.2219400000 1.0000000
|
|
1 3 3 1 1
|
|
1.7902100000 1.0000000
|
|
#
|
|
H RI_DZ_init
|
|
6
|
|
1 0 0 1 1
|
|
5.1158895200 1.0000000
|
|
1 0 0 1 1
|
|
1.1429652800 1.0000000
|
|
1 0 0 1 1
|
|
0.29166153000 1.0000000
|
|
1 1 1 1 1
|
|
1.9149640300 1.0000000
|
|
1 1 1 1 1
|
|
0.98640124000 1.0000000
|
|
1 2 2 1 1
|
|
1.1720834700 1.0000000
|
|
#
|
|
O RI_DZ_init
|
|
15
|
|
1 0 0 1 1
|
|
25.578000000 1.0000000
|
|
1 0 0 1 1
|
|
9.5514800000 1.0000000
|
|
1 0 0 1 1
|
|
2.9396000000 1.0000000
|
|
1 0 0 1 1
|
|
1.3963800000 1.0000000
|
|
1 0 0 1 1
|
|
0.90506100000 1.0000000
|
|
1 0 0 1 1
|
|
0.42137600000 1.0000000
|
|
1 1 1 1 1
|
|
10.881700000 1.0000000
|
|
1 1 1 1 1
|
|
3.2059400000 1.0000000
|
|
1 1 1 1 1
|
|
1.4038700000 1.0000000
|
|
1 1 1 1 1
|
|
0.61276300000 1.0000000
|
|
1 2 2 1 1
|
|
4.5208700000 1.0000000
|
|
1 2 2 1 1
|
|
1.8122100000 1.0000000
|
|
1 2 2 1 1
|
|
0.59220100000 1.0000000
|
|
1 3 3 1 1
|
|
4.2219400000 1.0000000
|
|
1 3 3 1 1
|
|
1.7902100000 1.0000000
|
|
#
|
|
|