Revert "Update dihedral-charmmfsw.yaml"
This reverts commit 1eb8afcba4.
This commit is contained in:
alphataubio
@ -1,24 +1,16 @@
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---
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lammps_version: 17 Apr 2024
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tags: generated
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date_generated: Fri Jun 7 16:23:40 2024
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epsilon: 5e-12
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:18:02 2022
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epsilon: 5.0e-12
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skip_tests:
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prerequisites: ! |
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atom full
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dihedral charmmfsw
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pair lj/charmmfsw/coul/long
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kspace ewald
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pre_commands: ! ""
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post_commands: ! |
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special_bonds charmm
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pair_style lj/charmmfsw/coul/long 7.0 8.0
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pair_style lj/charmmfsw/coul/charmmfsh 7.0 8.0
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pair_coeff * * 0.1 3.0
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pair_modify mix arithmetic
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pair_modify table 0
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kspace_style ewald 1.0e-6
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kspace_modify gewald 0.3
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kspace_modify compute no
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input_file: in.fourmol
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dihedral_style: charmmfsw
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dihedral_coeff: ! |
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@ -31,68 +23,68 @@ extract: ! ""
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natoms: 29
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init_energy: 1317.959844120986
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init_stress: ! |2-
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1.1266474992363544e+02 -1.4270359924600985e+01 -9.8394389999034431e+01 -1.4122826669412839e+02 1.1178234052730829e+02 -5.8711817976295805e+01
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1.1266474992363544e+02 -1.4270359924600960e+01 -9.8394389999034431e+01 -1.4122826669412839e+02 1.1178234052730829e+02 -5.8711817976295805e+01
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init_forces: ! |2
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1 -8.4495823087185045e+00 -4.2093267311705702e+01 1.3127601096975565e+02
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2 3.2955286246430603e+01 1.4197862367303932e+01 6.5737468396698198e+00
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3 5.5379495674167998e+01 1.1132071223210043e+02 -3.9482412875033083e+02
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4 -1.1858181316779913e+02 -2.8990527442440381e+01 1.2941802628776989e+02
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5 -1.1725492019162079e+01 4.9957619825587676e+00 -3.0833481208284885e-02
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6 1.0265333887870889e+02 2.6871874547968563e+01 1.1613264119135926e+02
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7 -8.8669444103938488e+01 -2.3270351424100422e+01 3.3781558210189599e+00
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8 -5.6033173544494232e+01 1.5086553258749724e+01 -6.4873650226542736e+01
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9 -1.0305783201835528e+02 -4.1694415283402950e+00 3.5635076710354952e+01
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10 -4.3800895211309843e+01 -1.5717189146372669e+02 1.3863857167187743e+02
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11 -2.1612127645703450e+02 -3.3255620636228798e+02 1.4567907068057804e+02
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12 7.0801896755869336e+01 -4.9080793932425259e+01 1.0551732324411901e+01
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13 1.3070532642211209e+01 3.5439498581558277e+00 -1.7387037727207378e+01
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14 2.1125526955379084e+02 4.1303923294612446e+02 -1.8185565171257250e+02
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15 6.6273615987383451e+01 7.9487781984517156e+01 -9.6811594036094661e+01
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16 7.8648715327068601e+01 3.2632780804105394e+01 5.6133424643389045e+00
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17 1.6997670471627025e+01 -6.3564865442710733e+01 3.0643412719807134e+01
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18 -2.9782217093586932e-01 9.0977876216714204e-01 5.3713429327160087e+00
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19 -6.6315223000143964e-01 -1.7839727477482548e+00 -1.1513239800708586e+00
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20 2.0674863286431353e-01 7.2059999679532930e-02 -1.6408287496352498e+00
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21 -1.8073798905964571e+00 2.1168316232834064e-01 4.1082142847656966e+00
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22 3.2816238237015610e-01 2.8407694001718581e-01 -1.6814470254759213e+00
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23 7.0151519587332423e-01 3.9079005819215124e-01 -1.5341532061974170e+00
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24 1.1307164354518966e+00 -2.5367929767337531e+00 1.5248610042874839e+00
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25 -1.4493138048482663e+00 8.2285992018801579e-01 -1.7696224878524753e+00
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26 -3.8764215782897815e-01 1.1220736742810804e+00 -7.9026410030298877e-01
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27 -1.6517613920874896e-01 -2.6637900606557841e+00 7.6582304907420817e-01
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28 -1.1637543282823337e-01 1.2457697274803017e+00 -4.7750942874139402e-01
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29 9.2340647324242942e-01 1.6462984669571890e+00 -4.8198403955260793e-01
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run_energy: 1317.1311369402445
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1 -8.9693997732828734e+00 -4.2090832180473811e+01 1.3129896410266406e+02
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2 3.2939174268614089e+01 1.3776993828220547e+01 6.6047608190284564e+00
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3 5.5339891213774308e+01 1.1132435962327280e+02 -3.9478906486222957e+02
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4 -1.1853376295969241e+02 -2.8731355857128989e+01 1.2940461683448865e+02
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5 -1.1704542931552981e+01 5.1612910145764337e+00 1.1531982356444204e-01
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6 1.0315985347478912e+02 2.7858195004320272e+01 1.1495266502109652e+02
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7 -8.8909058225650583e+01 -2.3837347272152069e+01 3.9392213448182849e+00
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8 -5.5853617515784052e+01 1.3539223737174332e+01 -6.3713599961688189e+01
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9 -1.0311156651288640e+02 -3.6164116725708757e+00 3.5075828453521936e+01
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10 -4.3826637468354527e+01 -1.5710289244173734e+02 1.3864307003008477e+02
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11 -2.1622582834796196e+02 -3.3219826841101195e+02 1.4556774326995796e+02
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12 7.1412702974492348e+01 -4.9974052650356612e+01 1.0723258124306223e+01
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13 1.2983841333488790e+01 3.6226253549259608e+00 -1.7369216643277348e+01
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14 2.1111361658245866e+02 4.1312473179030422e+02 -1.8177665169218727e+02
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15 6.6205967662062449e+01 7.9562081373822039e+01 -9.6816806108613221e+01
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16 7.8024062158787302e+01 3.4094331075850761e+01 5.9763314082458487e+00
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17 1.7445214070241107e+01 -6.4435014330300476e+01 2.9813113022057500e+01
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18 2.0800160412943211e-01 2.2891124106778022e+00 3.4660835897877700e+00
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19 -8.0963080390688746e-01 -2.4045945217436877e+00 -1.8583563864926739e-01
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20 -3.8753637434211785e-02 -5.5448402782730866e-01 -6.7086657947375039e-01
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21 -1.3905969243613909e+00 9.2263911023596146e-01 2.4245678407761346e+00
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22 1.3613731081665018e-01 8.4084293030416840e-02 -8.1025131035386821e-01
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23 4.1866083933707599e-01 -5.5509350762570908e-02 -7.0997382727305158e-01
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24 7.1694861345295280e-01 -2.3511767137443013e-01 8.0781359710835909e-01
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25 -1.0629765873976795e+00 -1.8433966653787029e-01 -1.2964080715678894e+00
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26 -3.5304755132121918e-01 -1.9129024515386733e-01 -4.7932022297094667e-01
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27 -7.5085140414840501e-01 -2.1332740916449014e-01 -3.4556428061080330e-01
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28 3.0509542011027740e-01 4.6221002204910822e-02 8.8498260667955922e-02
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29 1.1311031171809240e+00 4.1894808967987129e-01 6.1703656720310460e-02
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run_energy: 1317.131427833181
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run_stress: ! |2-
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1.1432070958868700e+02 -1.5600786121398151e+01 -9.8719923467288822e+01 -1.4093405614329879e+02 1.1435750690497653e+02 -5.7663186847584967e+01
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1.1432271538886499e+02 -1.5603844203952541e+01 -9.8718871184912416e+01 -1.4093580634465189e+02 1.1435865928680047e+02 -5.7664143378423546e+01
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run_forces: ! |2
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1 -8.0518901941899230e+00 -4.3096367090096322e+01 1.3313778139599958e+02
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2 3.2013481991506723e+01 1.4077346397605854e+01 6.2522352366075085e+00
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3 5.5810044522534213e+01 1.1281742601031006e+02 -3.9725644902356771e+02
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4 -1.1794544358562118e+02 -2.8707833770490584e+01 1.2954158597198622e+02
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5 -1.1838945174304827e+01 4.8504969435155152e+00 -1.1256430929176942e-01
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6 1.0008131471340151e+02 2.3988695498148282e+01 1.1752209732799237e+02
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7 -8.8605890744643219e+01 -2.3973375104438055e+01 3.5418409020883734e+00
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8 -5.2308514081929204e+01 1.9010432786021454e+01 -6.6050455196203870e+01
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9 -1.0293882135382280e+02 -3.5526976911569950e+00 3.5171689213174361e+01
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10 -4.6209455515089303e+01 -1.5994970942668488e+02 1.3945177765533629e+02
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11 -2.0733422054084303e+02 -3.1385034825718981e+02 1.3668559958848857e+02
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12 7.1264960283730915e+01 -4.9640326359414779e+01 1.0687314258110199e+01
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13 1.2743209574749716e+01 3.5012831066691179e+00 -1.6986768868030108e+01
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14 2.0170735537873088e+02 3.9584168841694702e+02 -1.7312142652232615e+02
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15 6.7008060372700498e+01 7.9875982479596885e+01 -9.7075109158087457e+01
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16 8.0101160152015950e+01 3.3807719530525624e+01 5.7541986688502380e+00
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17 1.6098998929351538e+01 -6.4721248656229804e+01 3.0611178795194018e+01
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18 -2.9822135623464524e-01 9.0947655129928451e-01 5.3657226225040500e+00
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19 -6.6526653675195813e-01 -1.7871810919897348e+00 -1.1480977567792316e+00
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20 2.1028884230638495e-01 7.5822131484023461e-02 -1.6377040958987441e+00
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21 -1.8053872424510746e+00 2.1708045024223613e-01 4.1012209567019573e+00
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22 3.2722543009028110e-01 2.8074937789538984e-01 -1.6785706033402996e+00
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23 7.0113324051430059e-01 3.8742198701747005e-01 -1.5306723636576418e+00
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24 1.1285374821310161e+00 -2.5289449949122149e+00 1.5163247086300022e+00
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25 -1.4473049896166936e+00 8.2044874733470075e-01 -1.7626433223928939e+00
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26 -3.8678075096816217e-01 1.1184903887538962e+00 -7.8645933205507257e-01
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27 -1.6232096948469099e-01 -2.6617496295624394e+00 7.5993032616360967e-01
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28 -1.1760372999850954e-01 1.2449226724055906e+00 -4.7476190178894107e-01
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29 9.2029585218534626e-01 1.6442985963932129e+00 -4.7881517440734922e-01
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1 -8.5717926119025947e+00 -4.3091412260618227e+01 1.3316006725249042e+02
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2 3.1997674214676874e+01 1.3654655784189870e+01 6.2828676384712061e+00
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3 5.5770382737530170e+01 1.1281783434187146e+02 -3.9721453377879095e+02
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4 -1.1789680795379847e+02 -2.8447706749956993e+01 1.2952665428714013e+02
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5 -1.1819996113850017e+01 5.0146666822935302e+00 3.2281792318776925e-02
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6 1.0058447730534851e+02 2.4972369765865452e+01 1.1633752546321533e+02
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7 -8.8848296871465919e+01 -2.4542246520962529e+01 4.1058609991775068e+00
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8 -5.2109635323526945e+01 1.7483153474801384e+01 -6.4894524111023628e+01
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9 -1.0299581329057062e+02 -3.0071901661917311e+00 3.4614355229661122e+01
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10 -4.6248656852080643e+01 -1.5989736943052526e+02 1.3946110129960286e+02
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11 -2.0744046131487352e+02 -3.1349391104875059e+02 1.3657355191843646e+02
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12 7.1878446763226236e+01 -5.0535379590486308e+01 1.0860480569904183e+01
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13 1.2656630660306188e+01 3.5801817290072018e+00 -1.6968929416398453e+01
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14 2.0156828471782353e+02 3.9593474256507108e+02 -1.7304498843642651e+02
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15 6.6938931982383480e+01 7.9950072669406069e+01 -9.7082424123877473e+01
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16 7.9480812177410172e+01 3.5274424529763422e+01 6.1163506563185468e+00
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17 1.6544041468715115e+01 -6.5589692620159624e+01 2.9781616838343403e+01
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18 2.1267286099045599e-01 2.2942619216574771e+00 3.4659719272782654e+00
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19 -8.1337490705231874e-01 -2.4098575977295353e+00 -1.8396289009644590e-01
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20 -3.7941149699885969e-02 -5.5340608883683873e-01 -6.6993848517114352e-01
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21 -1.3889998509458839e+00 9.1890355468961316e-01 2.4229472564481020e+00
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22 1.3595436261854707e-01 8.5481963099478642e-02 -8.0999717836214991e-01
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23 4.1797076633887387e-01 -5.5351208630107784e-02 -7.0920364554695203e-01
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24 7.1594583142507817e-01 -2.3421203522820028e-01 8.0152300676926436e-01
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25 -1.0620978751652836e+00 -1.8302578820695936e-01 -1.2914119694215400e+00
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26 -3.5226930669430428e-01 -1.9104656198469849e-01 -4.7741349806842143e-01
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27 -7.4942338430179933e-01 -2.1202918409495525e-01 -3.4599837098455843e-01
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28 3.0447869914249726e-01 4.5993592160623709e-02 8.8399467006803928e-02
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29 1.1288622579925440e+00 4.1709427848592429e-01 6.1770301585805341e-02
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...
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