SCF Convergence
vweber
valer... at hotmail.com
Tue Mar 2 12:41:46 UTC 2010
Hi Min
I would turn off the sparse function ON_THE_FLY_LOC (so far not
compatible with FULL_ALL).
You may also refresh the preconditioner with a OUTER_SCF
section (with say MAX_SCF 20 for the inner most loop).
I would suggest you to decrease EPS_SCF as well.
V
On Feb 25, 4:35 pm, MS Yeom <msye... at gmail.com> wrote:
> Hi all,
>
> I am calculating the adsorption energy of one water molecule on a
> surface of TiO2 nanoparticle.
>
> I have a SCF convergence problem.
>
> Could you anybody give me comments about my input file?
>
> Thanks a lot,
>
> Min
>
> Here is input data.
>
> &FORCE_EVAL
> &DFT
> BASIS_SET_FILE_NAME BASIS_MOLOPT
> &QS
> METHOD GAPW
> FULL_GAPW .TRUE.
> &END QS
> &MGRID
> CUTOFF 300
> &END MGRID
> &SCF
> MAX_SCF 1000
> SCF_GUESS ATOMIC
> CHOLESKY OFF
> EPS_EIGVAL 0.000001
> EPS_SCF 0.001
> &OT
> ALGORITHM IRAC
> ORTHO_IRAC POLY
> MINIMIZER CG
> PRECONDITiONER FULL_ALL
> ON_THE_FLY_LOC T
> &END OT
> &END SCF
> &XC
> &XC_FUNCTIONAL PBE
> &END XC_FUNCTIONAL
> &XC_POTENTIAL
> ENERGY SUM_EIGENVALUES
> &END XC_POTENTIAL
> &XC_GRID
> XC_DERIV SPLINE2
> XC_SMOOTH_RHO NN50
> &END XC_GRID
> &END XC
> &END DFT
> &SUBSYS
> &CELL
> ABC 30.000 30.000 43.000
> PERIODIC XYZ
> &END CELL
> &TOPOLOGY
> COORDINATE XYZ
> COORD_FILE_NAME ana-1nw1.xyz
> &END TOPOLOGY
> &KIND TI
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q12
> &END KIND
> &KIND O
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q6
> &END KIND
> &KIND H
> BASIS_SET DZVP-MOLOPT-GTH
> POTENTIAL GTH-PBE-q1
> &END KIND
> &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
> PROJECT TIO2
> RUN_TYPE GEO_OPT
> PRINT_LEVEL MEDIUM
> &PRINT
> FILENAME ana-1n.out
> PHYSCON .TRUE.
> LOG_PRINT_KEY .TRUE.
> &END PRINT
> &END GLOBAL
> &MOTION
> &GEO_OPT
> OPTIMIZER BFGS
> &END GEO_OPT
> &CONSTRAINT
> CONSTRAINT_INIT .TRUE.
> &FIXED_ATOMS
> COMPONENTS_TO_FIX XYZ
> LIST 1 2 3 4 5 6 7 8
> LIST 9 10 11 12 13 14 15 16
> LIST 17 18 19 20 21 22 23 24
> LIST 25 26 27 28 29 30 31 32
> LIST 33 34 35 36 37 38 39 40
> LIST 41 42 43 44 45 46 47 48
> LIST 49 50 51 52 53 54 55 56
> LIST 57 58 59 60 61 62 63 64
> LIST 65 66 67 68 69 70 71 72
> LIST 73 74 75 76 77 78 79 80
> LIST 81 82 83 84 85 86 87 88
> LIST 89 90 91 92 93 94 95 96
> LIST 97 98 99 100 101 102 103
> LIST 104 105
> &END FIXED_ATOMS
> &END CONSTRAINT
> &END MOTION
>
> 108
>
> Ti 5.8739916404 5.7297590644 23.6919312798
> Ti 5.8443393330 9.4001065593 23.5175564863
> Ti 5.7127425442 7.4605577726 26.0057284244
> Ti 5.8609716631 13.0884344119 23.6894501347
> Ti 5.7106097862 11.3325748515 26.0054017043
> Ti 9.5333616028 5.7323112021 23.7364893431
> Ti 7.5476444949 5.6698039054 21.2382945976
> Ti 9.5341890894 9.4129111100 13.9587519573
> Ti 9.5371569981 7.6024853127 16.4171562689
> Ti 7.7130681026 7.4982116811 18.9425072967
> Ti 9.5331135537 9.3894892416 23.6786503201
> Ti 7.5942760769 9.4284191771 21.2960325303
> Ti 9.5054134563 7.3297429371 26.1063182919
> Ti 7.4405947030 7.6112511011 28.3607565739
> Ti 9.5358014846 9.3998090929 33.4665080402
> Ti 7.7115475681 9.3990021949 30.8993868121
> Ti 9.5424721169 11.2237932611 16.4988734896
> Ti 7.6893335597 11.4801112060 18.9495190493
> Ti 9.5332143247 13.0691659493 23.7880169017
> Ti 7.5540382813 13.2134506472 21.2933297306
> Ti 9.4952252612 11.3953542022 26.0790478451
> Ti 7.4435021401 11.1899006073 28.3647934515
> Ti 13.1790078181 5.7421544556 23.6720794905
> Ti 11.4981193936 5.6722867650 21.2445036434
> Ti 11.3146112764 7.4971238030 18.9537057272
> Ti 13.2084458953 9.3997798895 23.5932262322
> Ti 11.5883352660 9.4402969542 21.2858776229
> Ti 13.2597922995 7.4498850458 26.0461218587
> Ti 11.4577168199 7.6140254513 28.3796334294
> Ti 11.3269435893 9.3978878999 30.8865593596
> Ti 11.3155966933 11.4695370405 18.9826009917
> Ti 13.1856742690 13.0636176429 23.6520868491
> Ti 11.4732251433 13.2442443795 21.2885731822
> Ti 13.2580038560 11.3814721327 26.0600760863
> Ti 11.4507127861 11.2277592571 28.3812133929
> O 5.2688289157 5.6695617203 25.4620491789
> O 5.8038216448 5.2678867292 21.8392516409
> O 5.3997376046 9.4004695688 25.5980502079
> O 5.6688973317 7.3998238281 27.8803059226
> O 5.5360209189 7.5327346948 23.8505626935
> O 5.6701817902 9.4011709072 21.7071270411
> O 5.2689579935 13.1311355617 25.4614509476
> O 5.6690712767 11.4000340908 27.8800622946
> O 5.5359158376 11.2691422242 23.8500131667
> O 5.8041724081 13.6635615574 21.8416137976
> O 9.5321119522 5.5348178059 25.5961492464
> O 7.6642092346 5.4024129442 23.5817908150
> O 7.4013676443 5.6708903675 19.4184746306
> O 9.5326731930 5.2697645251 21.7036636250
> O 9.5332901265 9.3998809339 16.5960054883
> O 9.5299867558 7.6656535761 19.1465050453
> O 9.5333174769 7.6648286570 14.5847640955
> O 9.5331475358 9.4007876846 12.2959575548
> O 7.8041494221 7.2680605933 17.1337166180
> O 7.5352767238 7.5269314315 21.1643271023
> O 9.5319033105 9.4014105757 25.6019850749
> O 7.6575392372 9.4006189843 23.4453304125
> O 9.5302996293 7.1359822722 28.0154218622
> O 9.5326270227 7.5251083990 23.9829713713
> O 7.2698205044 9.4031894696 19.4136435964
> O 9.5319075420 9.4015937583 21.7012374160
> O 7.5332154691 7.4002785431 26.1378040138
> O 7.2693019871 7.6733666663 30.1690224807
> O 9.5333152225 9.4001029535 35.1363888707
> O 7.8004498989 9.4000527028 32.7172803110
> O 7.6661683571 9.4003353453 28.1534777704
> O 9.5289949190 9.4000719574 30.7055463042
> O 9.5288776063 11.2675970727 19.1458093989
> O 9.5334161880 11.1359462154 14.7134111852
> O 7.8032731162 11.6640770490 17.1355515952
> O 7.5339900304 11.3996897598 21.1637402746
> O 9.5320941143 13.2643230660 25.5970314061
> O 7.6628137487 13.3978192848 23.5809876137
> O 9.5307761441 11.6635270667 28.0146633772
> O 9.5325972404 11.2738898800 23.9836431950
> O 7.4017685333 13.2619639976 19.4197291339
> O 9.5329177773 13.5328742515 21.7040556340
> O 7.5332717939 11.3993772181 26.1376571130
> O 7.2692804376 11.1266267352 30.1691186246
> O 13.6665968021 5.6693154057 25.4644800604
> O 11.4003656352 5.4025772536 23.5809371635
> O 11.5341152130 5.6692287397 19.4187838066
> O 13.2616124416 5.2677222218 21.8379002708
> O 11.2621732161 7.2681643480 17.1333399713
> O 11.5318303056 7.5267070924 21.1644420747
> O 13.6642531490 9.4004640609 25.5984945178
> O 11.4090911006 9.4006329565 23.4463766865
> O 13.2651260906 7.3996485427 27.8806526852
> O 13.5301884261 7.5341139832 23.8502134386
> O 11.7971518427 9.4032432570 19.4132609356
> O 13.3980595650 9.4012431011 21.7088864925
> O 11.4058278080 7.4019631733 26.1373478106
> O 11.6662657048 7.6695861361 30.1708795046
> O 11.2658156617 9.4000360095 32.7170074997
> O 11.2677948324 9.4031746436 28.2844303485
> O 11.2629242827 11.6634771178 17.1360509777
> O 11.5328457942 11.4019410732 21.1636481987
> O 13.6662555451 13.1322150437 25.4629045291
> O 11.4014657351 13.3976946453 23.5801440649
> O 13.2635081745 11.5319302793 27.8816007740
> O 13.5303233683 11.2673218177 23.8493470845
> O 11.5334331959 13.2641704755 19.4206138359
> O 13.2607319035 13.6640663487 21.8401078936
> O 11.4052509783 11.3978016016 26.1376055046
> O 11.6662800553 11.1306129712 30.1699085819
> O 4.43648 9.93435 23.31755
> H 4.45435 9.92379 22.31001
> H 4.52040 10.92216 23.44765
>
> output
> SCF WAVEFUNCTION OPTIMIZATION
>
> Step Update Method Time Convergence Total energy E-
> diff
>
> --------------------------------------------------------------------------------
> 1 OT CG 0.15E+00 154.1 0.3619E-01 -3106.47162846
> -0.3106E+04
> 3 OT CG 0.58E-01 256.6 0.6992E-01 -3126.89928193
> -0.6684E+02
> 5 OT CG 0.25E-01 250.8 0.5180E-01 -3145.20858003
> -0.3957E+02
>
> 1 OT CG 0.15E+00 88.4 0.3487E-01 -3106.38372926
> -0.3106E+04
> 3 OT CG 0.66E-01 151.7 0.5944E-01 -3131.29364709
> -0.4341E+02
> 5 OT CG 0.32E-01 120.7 0.3717E-01 -3153.73275478
> -0.2588E+02
> 7 OT CG 0.26E-01 152.1 0.2151E-01 -3165.56454737
> -0.2442E+00
> 9 OT CG 0.30E-01 159.3 0.1358E-01 -3171.19199408
> -0.2250E+00
> 11 OT CG 0.45E-01 118.1 0.9589E-02 -3174.85851499
> -0.5395E+00
> 13 OT CG 0.68E-01 157.9 0.6283E-02 -3177.67582654
> -0.4118E+00
> 15 OT CG 0.86E-01 117.9 0.5997E-02 -3179.14449825
> -0.7667E-01
> 17 OT CG 0.91E-01 175.5 0.3895E-02 -3180.49679104
> -0.1181E-01
> 19 OT CG 0.99E-01 116.9 0.3533E-02 -3181.11913722
> -0.6791E-02
> 21 OT CG 0.10E+00 145.7 0.2483E-02 -3181.62461156
> -0.3240E-04
> 23 OT CG 0.10E+00 122.9 0.2241E-02 -3181.87374460
> -0.1344E-03
> 25 OT CG 0.89E-01 135.2 0.1964E-02 -3182.05180806
> -0.2875E-02
> 27 OT CG 0.79E-01 120.4 0.1647E-02 -3182.17280175
> -0.1761E-02
> 29 OT CG 0.94E-01 146.5 0.1423E-02 -3182.27368397
> -0.2570E-02
> 31 OT CG 0.82E-01 122.2 0.1146E-02 -3182.33992774
> -0.1032E-02
> 33 OT CG 0.97E-01 146.0 0.9665E-03 -3182.39082651
> -0.1304E-02
>
> 1 OT CG 0.15E+00 106.5 0.2456E-02 -3183.05657678
> -0.3183E+04
> 3 OT CG 0.20E+00 114.7 0.1312E-02 -3183.52661877
> -0.2554E-01
> 5 OT CG 0.46E-01 140.2 0.5753E-03 -3183.55712692
> -0.3519E+00
>
> 1 OT CG 0.15E+00 204.1 0.1368E-02 -3185.16322315
> -0.3185E+04
> 3 OT CG 0.22E+00 143.7 0.9704E-03 -3185.32114196
> -0.1456E-01
>
> 1 OT CG 0.15E+00 102.3 0.7868E-02 -3186.53239144
> -0.3187E+04
> 3 OT CG 0.50E-01 105.3 0.4631E-02 -3187.71300142
> -0.4729E+01
> 5 OT CG 0.20E-01 111.1 0.2725E-02 -3187.44631121
> 0.6916E-01
> 7 OT CG 0.81E-01 108.7 0.2372E-02 -3187.73230453
> 0.1995E+00
> 9 OT CG 0.14E+00 110.4 0.4226E-02 -3187.81589305
> 0.1274E+00
> 11 OT CG 0.14E-02 122.3 0.3577E-02 -3187.81555980
> -0.1622E+01
> 13 OT CG 0.56E-02 144.7 0.3075E-02 -3187.86598317
> -0.3686E-01
> 15 OT CG 0.22E-01 104.3 0.1374E-02 -3187.97045268
> -0.6712E-01
> 17 OT CG 0.70E-01 135.7 0.1205E+00 -3212.18376732
> -0.2419E+02
> 19 OT CG 0.30E-01 102.8 0.1500E+00 -2402.69378949
> -0.2553E+03
> 21 OT CG 0.35E-01 204.0 0.9507E-01 -2719.93473185
> -0.1963E+02
> 23 OT CG 0.49E-01 189.4 0.3278E+01 -2851.33285382
> 0.4225E+02
> 25 OT CG 0.25E-01 185.8 0.9271E-01 -3045.01241208
> -0.6625E+00
> 27 OT CG 0.21E-01 103.2 0.3814E-01 -3110.54858339
> 0.1576E+01
> 29 OT CG 0.51E-01 131.0 0.2672E-01 -3143.96531022
> -0.1394E+02
> 31 OT CG 0.61E-01 152.5 0.1932E-01 -3164.62466039
> -0.1574E+01
> 33 OT CG 0.69E-01 104.2 0.1196E-01 -3176.95861670
> -0.3999E+00
> 35 OT CG 0.74E-01 138.5 0.7748E-02 -3181.87433181
> -0.7556E-01
> 37 OT CG 0.77E-01 182.8 0.6603E-02 -3183.92129901
> -0.1642E-01
> 39 OT CG 0.63E-01 103.7 0.4948E-02 -3185.04451018
> -0.8184E-02
> 41 OT CG 0.71E-01 151.6 0.3900E-02 -3185.77040183
> -0.1727E-01
> 43 OT CG 0.87E-01 125.0 0.4042E-02 -3186.32492599
> -0.2575E-01
> 45 OT CG 0.59E-01 112.9 0.4628E-02 -3186.69500246
> -0.6623E-01
> 47 OT CG 0.33E-01 156.8 0.3230E-02 -3186.94589664
> -0.1355E+00
> 49 OT CG 0.49E-01 113.8 0.2446E-02 -3187.14443375
> -0.2472E-01
> 51 OT CG 0.80E-01 139.5 0.2283E-02 -3187.34566682
> -0.3468E-01
> 53 OT CG 0.50E-01 108.9 0.2079E-02 -3187.44849476
> -0.3660E-01
> 55 OT CG 0.66E-01 151.9 0.1682E-02 -3187.55891854
> -0.7560E-02
> 57 OT CG 0.65E-01 109.9 0.1698E-02 -3187.63222036
> 0.9467E-05
> 59 OT CG 0.43E-01 130.3 0.1356E-02 -3187.65716187
> 0.1094E-01
> 61 OT CG 0.17E+00 121.5 0.9375E-02 -3189.89804955
> -0.2170E+01
> 63 OT CG 0.66E-01 113.6 0.1385E-01 -3179.22735974
> 0.7270E+01
> 65 OT CG 0.13E+00 161.8 0.7244E-02 -3186.85783900
> -0.3019E+00
> 67 OT CG 0.55E-01 167.2 0.1596E+15******************
> 0.1407E+14
> 69 OT CG 0.27E-01 164.6 0.6671E+00 1784.07129163
> 0.4195E-02
> 71 OT CG 0.23E-01 187.0 0.1548E+00 -2152.56141986
> 0.1520E+02
> 73 OT CG 0.26E-01 110.1 0.1140E+00 -2406.73111000
> -0.9537E+01
> 75 OT CG 0.42E-01 109.9 0.1144E+00 -2670.25623297
> -0.5655E+02
> 77 OT CG 0.34E-01 107.8 0.9686E-01 -2872.11836413
> 0.1103E+02
> 79 OT CG 0.31E-01 127.6 0.6314E-01 -3011.73360323
> 0.4266E+01
> 81 OT CG 0.29E-01 107.6 0.5140E-01 -3067.47844109
> 0.1146E+01
> 83 OT CG 0.36E-01 107.0 0.2445E-01 -3115.66499937
> -0.4389E+01
> 85 OT CG 0.62E-01 103.8 0.2642E-01 -3134.87709962
> -0.4615E+01
> 87 OT CG 0.54E-01 125.6 0.1860E-01 -3152.33834524
> 0.3842E+00
> 89 OT CG 0.54E-01 105.4 0.1621E-01 -3160.85673673
> 0.1173E-01
> 91 OT CG 0.53E-01 132.6 0.1348E-01 -3167.04545618
> 0.4488E-02
> 93 OT CG 0.60E-01 104.4 0.1022E-01 -3171.88277240
> -0.1711E+00
> 95 OT CG 0.79E-01 110.5 0.8561E-02 -3175.74836712
> -0.3755E+00
> 97 OT CG 0.88E-01 119.6 0.7531E-02 -3178.71959195
> -0.7578E-01
> 99 OT CG 0.82E-01 154.5 0.6500E-02 -3180.40923223
> 0.3514E+00
> 101 OT CG 0.11E+00 123.7 0.5887E-02 -3182.32568413
> -0.6255E-01
> 103 OT CG 0.94E-01 105.3 0.2321E+15******************
> 0.1806E+14
> 105 OT CG 0.47E-01 128.1 0.1150E+00 -2896.69193374
> -0.2183E-10
> 107 OT CG 0.22E-01 141.1 0.1390E+00 -2951.38681853
> -0.9393E+02
> 109 OT CG 0.26E-01 117.1 0.6259E-01 -3087.11245618
> -0.8939E+01
> 111 OT CG 0.21E-01 109.7 0.3755E-01 -3119.18857544
> -0.2936E+00
> 113 OT CG 0.33E-01 189.0 0.2855E-01 -3139.99256679
> -0.3975E+01
> 115 OT CG 0.44E-01 116.9 0.2227E-01 -3156.81093629
> -0.1471E+01
> 117 OT CG 0.51E-01 116.1 0.1541E-01 -3168.83596474
> -0.1533E+00
> 119 OT CG 0.69E-01 147.4 0.9522E-02 -3176.41215724
> -0.6156E+00
> 121 OT CG 0.83E-01 103.5 0.7347E-02 -3179.70832432
> -0.1766E+00
> 123 OT CG 0.94E-01 129.8 0.3684E-01 -3189.05052554
> -0.7176E+01
> 125 OT CG 0.39E-02 159.9 0.6136E+07 14350771.45913688
> 0.1435E+08
> 127 OT CG 0.19E-02 122.9 0.2022E+00 -2540.56479578
> -0.1674E+04
> 129 OT CG 0.77E-02 131.9 0.9840E-01 -2892.10642373
> -0.6020E+02
> 131 OT CG 0.19E-01 126.8 0.4046E+03 2938.65563024
> 0.5880E+04
> 133 OT CG 0.96E-02 137.5 0.1807E+00 -2693.60640170
> -0.9794E-03
> 135 OT CG 0.11E-01 122.6 0.9939E-01 -2831.87662219
> -0.2378E+01
> 137 OT CG 0.25E-01 136.2 0.7565E-01 -2944.12018935
> -0.4426E+02
> 139 OT CG 0.28E-01 123.6 0.4135E+01 -2941.32056422
> 0.7685E+02
> 141 OT CG 0.14E-01 188.8 0.1289E+00 -2860.15182242
> -0.2012E+01
> 143 OT CG 0.14E-01 123.0 0.8080E-01 -2949.55202317
> 0.5391E+00
> 145 OT CG 0.26E-01 167.0 0.7024E-01 -3029.99295182
> -0.2416E+02
> 147 OT CG 0.22E-01 133.8 0.6658E-01 -3078.38815189
> 0.1157E+01
> 149 OT CG 0.24E-01 197.8 0.2955E-01 -3128.72324157
> -0.1963E+01
> 151 OT CG 0.43E-01 145.3 0.2713E-01 -3147.85049068
> -0.4767E+01
> 153 OT CG 0.46E-01 128.0 0.1890E-01 -3164.62097363
> -0.3842E+00
> 155 OT CG 0.42E-01 123.1 0.1608E-01 -3171.60033312
> 0.5356E-01
> 157 OT CG 0.42E-01 133.0 0.1069E-01 -3176.31369707
> -0.4965E-02
> 159 OT CG 0.67E-01 125.0 0.6936E-01 -3191.84129017
> -0.1271E+02
> 161 OT CG 0.18E-01 183.1 0.4066E-01 -3131.16964824
> -0.9783E+02
> 163 OT CG 0.32E-01 122.3 0.3241E-01 -3152.59632043
> -0.4616E+01
> 165 OT CG 0.35E-01 134.1 0.9238E+09826930005.02540779
> 0.8269E+09
> 167 OT CG 0.18E-01 147.7 0.2094E+00 -2492.65027788
> -0.5502E-10
> 169 OT CG 0.97E-02 193.3 0.1577E+00 -2635.55688079
> -0.8927E+02
> 171 OT CG 0.20E-01 195.8 0.1311E+00 -2836.56787385
> -0.7015E+02
> 173 OT CG 0.17E-01 168.8 0.9478E-01 -2968.04180419
> 0.3304E+01
> 175 OT CG 0.21E-01 195.3 0.5504E-01 -3059.99368319
> -0.7166E+01
> 177 OT CG 0.28E-01 151.2 0.1840E+10******************
> 0.1347E+10
> 179 OT CG 0.14E-01 197.2 0.7979E-01 -2994.57411002
> -0.2251E-09
> 181 OT CG 0.21E-01 166.9 0.6542E-01 -3051.38449835
> -0.9445E+01
> 183 OT CG 0.28E-01 141.4 0.3076E+05 196116.69978640
> 0.1992E+06
> 185 OT CG 0.14E-01 181.6 0.1200E+00 -2868.18565114
> -0.2595E-07
> 187 OT CG 0.14E-01 147.7 0.9694E-01 -2949.07507755
> -0.3588E+00
> 189 OT CG 0.18E-01 136.9 0.7572E-01 -3024.30135858
> -0.6909E+01
> 191 OT CG 0.25E-01 156.3 0.4256E-01 -3097.78168346
> -0.1063E+02
> 193 OT CG 0.33E-01 135.5 0.3677E-01 -3130.12664733
> -0.3578E+01
> 195 OT CG 0.42E-01 144.2 0.2275E-01 -3160.11986160
> -0.2591E+01
> 197 OT CG 0.40E-01 171.3 0.1674E-01 -3170.45959225
> 0.7287E-01
> 199 OT CG 0.51E-01 140.0 0.9645E-02 -3177.23947257
> -0.5455E+00
> 201 OT CG 0.94E-01 177.1 0.7898E-02 -3181.19444996
> -0.1010E+01
> 203 OT CG 0.94E-01 157.8 0.5602E-02 -3183.82724460
> -0.3085E-02
> 205 OT CG 0.97E-01 171.7 0.4286E-02 -3185.13584245
> -0.2658E-02
> 207 OT CG 0.11E+00 167.2 0.4537E+05 256829.56435974
> 0.2600E+06
> 209 OT CG 0.55E-01 137.6 0.1538E+00 -2475.10857803
> -0.6871E-09
> ..........................
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