## MOL
caffeine   E      -4.6724001252766243E+00
caffeine   |g|     6.5494798494569170E-02
caffeine   netf    5.3125906451789717E-17
caffeine   hb    354 6 0
caffeine   bp    0 5
caffeine   alp     2.2859538520991384E+02
caffeine   chkg   -8.2901161876872770E-02
caffeine   g1   5.1820823810616572E-03   3.6492637681496956E-03   2.9712537495594727E-03
caffeine   g2   6.4783374156920544E-03  -5.2151759356533342E-03  -6.4553835204356186E-05
caffeine   g3  -3.6970690491819184E-03  -7.3445144256834511E-03  -5.1197181829598136E-05
caffeine   g4   1.0975531278904526E-02   9.2141318832945109E-03  -9.9467563203930339E-05
caffeine   E      -4.6716426494399919E+00
caffeine   |g|     7.3738591080560190E-02
caffeine   netf    5.2692225582795515E-17
caffeine   hb    354 6 0
caffeine   bp    0 5
caffeine   alp     2.2859538520991384E+02
caffeine   chkg   -2.9617402506142954E-01
caffeine   g1   5.0294442633123217E-03   7.0221002218735975E-03   5.8753127277830696E-03
caffeine   g2   4.8312387804788151E-03  -2.2581071769898300E-03  -9.5199537806565105E-05
caffeine   g3  -4.3005677509657869E-03  -5.2991874907386731E-03  -1.2961576656451539E-04
caffeine   g4   1.2020236441011960E-02   1.0316600937070163E-02  -1.8414997520579146E-04
caffeine   E      -4.6705207016889858E+00
caffeine   |g|     8.4222954324080362E-02
caffeine   netf    7.2858385991025898E-17
caffeine   hb    354 6 0
caffeine   bp    0 5
caffeine   alp     2.2859538520991384E+02
caffeine   chkg   -5.0143366013796697E-01
caffeine   g1   4.8437313757848264E-03   1.0391457928931161E-02   8.7131018857759587E-03
caffeine   g2   3.2237920027124445E-03   6.5111678622753640E-04  -1.1746494089741880E-04
caffeine   g3  -4.8889931703460969E-03  -3.2959114586236025E-03  -2.0202242049318348E-04
caffeine   g4   1.3053995920467626E-02   1.1394211952695068E-02  -2.7591427802738355E-04
caffeine+1 E      -3.3291875724482978E+00
caffeine+1 |g|     6.4421412299967715E-02
caffeine+1 netf    4.8355416892853498E-17
caffeine+1 hb    275 5 0
caffeine+1 bp    0 5
caffeine+1 alp     2.3223951151915492E+02
caffeine+1 chkg   -6.5671492224535208E-02
caffeine+1 g1   5.9155260835646014E-03   2.9105611861570250E-03   2.9753283174732323E-03
caffeine+1 g2   1.2748432131572821E-03   3.7416147992329401E-03  -5.6260271983429885E-05
caffeine+1 g3  -8.3495262254146604E-03  -8.6441377147133073E-03  -3.1960728601165619E-05
caffeine+1 g4   1.6702719797602676E-02   2.9175406298729109E-03  -1.0810214788368707E-04
caffeine+1 E      -3.3286880224492852E+00
caffeine+1 |g|     6.9847144778021564E-02
caffeine+1 netf    4.5319650809894085E-17
caffeine+1 hb    275 5 0
caffeine+1 bp    0 5
caffeine+1 alp     2.3223951151915492E+02
caffeine+1 chkg   -2.7952180491554768E-01
caffeine+1 g1   5.7728220484509754E-03   6.2946509294883237E-03   5.8834778370935401E-03
caffeine+1 g2  -3.8430816671349509E-04   6.7539385592062223E-03  -7.7234717116429552E-05
caffeine+1 g3  -8.9425868067993849E-03  -6.6328001563431323E-03  -9.1419632977209018E-05
caffeine+1 g4   1.7718716074957022E-02   3.9473570943029824E-03  -2.0888734135549901E-04
caffeine+1 E      -3.3278178562689700E+00
caffeine+1 |g|     7.8234564291955869E-02
caffeine+1 netf    1.3595895242968226E-16
caffeine+1 hb    275 5 0
caffeine+1 bp    0 5
caffeine+1 alp     2.3223951151915492E+02
caffeine+1 chkg   -4.8539922167885319E-01
caffeine+1 g1   5.5970595763588224E-03   9.6752244126048319E-03   8.7257432947339467E-03
caffeine+1 g2  -2.0020419365133751E-03   9.7169545266677058E-03  -9.0303400644406749E-05
caffeine+1 g3  -9.5206472083228244E-03  -4.6634258566118220E-03  -1.4490070346525390E-04
caffeine+1 g4   1.8723870330156329E-02   4.9536740861170414E-03  -3.1669758444712194E-04
caffeine-1 E      -5.8281984394477151E+00
caffeine-1 |g|     6.6354149812760499E-02
caffeine-1 netf    1.2555061157382141E-16
caffeine-1 hb    30 6 0
caffeine-1 bp    0 5
caffeine-1 alp     2.2493844359693614E+02
caffeine-1 chkg    7.0522052032721355E-02
caffeine-1 g1   3.8142524993097027E-03   3.6928155176802454E-03   2.9481392526998812E-03
caffeine-1 g2   1.3501673773751544E-02  -5.6154580753691079E-03  -8.1334023394109449E-05
caffeine-1 g3  -3.9485575564903279E-03  -1.0684628135953431E-02  -5.5507981718146292E-05
caffeine-1 g4   6.0287112912241776E-03   5.2220595299563542E-03  -7.6163401373506516E-05
caffeine-1 E      -5.8274996982674452E+00
caffeine-1 |g|     7.3080950335932676E-02
caffeine-1 netf    5.3993268189778121E-17
caffeine-1 hb    30 6 0
caffeine-1 bp    0 5
caffeine-1 alp     2.2493844359693614E+02
caffeine-1 chkg   -1.4122489330134572E-01
caffeine-1 g1   3.6530271979434625E-03   7.0313527823325775E-03   5.8296894289628807E-03
caffeine-1 g2   1.1872230336393948E-02  -2.6827458644695886E-03  -1.4127189495972850E-04
caffeine-1 g3  -4.5555923075053283E-03  -8.6285372136539543E-03  -1.3577316824317005E-04
caffeine-1 g4   7.1090515719665071E-03   6.3531821802178187E-03  -1.3823544542906847E-04
caffeine-1 E      -5.8264371666632160E+00
caffeine-1 |g|     8.2396006138247352E-02
caffeine-1 netf    1.0050554138940626E-16
caffeine-1 hb    30 6 0
caffeine-1 bp    0 5
caffeine-1 alp     2.2493844359693614E+02
caffeine-1 chkg   -3.4497279174675177E-01
caffeine-1 g1   3.4587085524782676E-03   1.0366604216713794E-02   8.6451431918944041E-03
caffeine-1 g2   1.0281323548613712E-02   2.0244734411125947E-04  -1.9278793718055458E-04
caffeine-1 g3  -5.1474842535507749E-03  -6.6144309213935545E-03  -2.1003121865014880E-04
caffeine-1 g4   8.1784645298276504E-03   7.4586421212929719E-03  -2.0750782578485947E-04
caff-h2o   E      -4.6895095271537999E+00
caff-h2o   |g|     6.4667441731334097E-02
caff-h2o   netf    8.1748843805407034E-17
caff-h2o   hb    354 6 0
caff-h2o   bp    0 5
caff-h2o   alp     2.2859538520991384E+02
caff-h2o   chkg   -7.8260019057866878E-02
caff-h2o   g1   5.8322510461764612E-03   3.5988082692050300E-03   2.9741799999520192E-03
caff-h2o   g2   6.5810832823148223E-03  -5.0484280807026943E-03  -6.9227496181917459E-05
caff-h2o   g3  -3.5497733151415773E-03  -6.8773300206844490E-03  -5.0601178208290856E-05
caff-h2o   g4   1.0388789550010024E-02   8.2913156912852171E-03  -9.3583249524956322E-05
caff-h2o   E      -4.6887480209274193E+00
caff-h2o   |g|     7.2995545300561918E-02
caff-h2o   netf    3.8814437774981059E-17
caff-h2o   hb    354 6 0
caff-h2o   bp    0 5
caff-h2o   alp     2.2859538520991384E+02
caff-h2o   chkg   -2.9202033109600439E-01
caff-h2o   g1   5.6859450515449276E-03   6.9710327706111377E-03   5.8811714320655076E-03
caff-h2o   g2   4.9266006015146052E-03  -2.0926900522914142E-03  -1.0556232696971961E-04
caff-h2o   g3  -4.1509026634115381E-03  -4.8320216862322548E-03  -1.2767017374902635E-04
caff-h2o   g4   1.1438730661070838E-02   9.3942757793235819E-03  -1.7377959154419169E-04
caff-h2o   E      -4.6876224147132417E+00
caff-h2o   |g|     8.3560696836305653E-02
caff-h2o   netf    6.2450045135165055E-17
caff-h2o   hb    354 6 0
caff-h2o   bp    0 5
caff-h2o   alp     2.2859538520991384E+02
caff-h2o   chkg   -4.9780953295374503E-01
caff-h2o   g1   5.5068628736021467E-03   1.0340030774213830E-02   8.7220288034929889E-03
caff-h2o   g2   3.3116554708147034E-03   8.1508848175104037E-04  -1.3342756722891546E-04
caff-h2o   g3  -4.7369463320463311E-03  -2.8287879530953723E-03  -1.9876712889298207E-04
caff-h2o   g4   1.2477452104540982E-02   1.0472060612549032E-02  -2.6107774465937412E-04
supermol   E      -2.9643187490875068E+01
supermol   |g|     3.1141674528253421E-01
supermol   netf    1.0885389811754465E-16
supermol   hb    1990 458 777
supermol   bp    0 5
supermol   alp     2.0456966326873942E+04
supermol   chkg   -3.2346230157979114E+01
supermol   g1   8.2867806476897444E-03   1.0068881250868354E-02  -2.3211356521387026E-03
supermol   g2  -6.5420032518530794E-03  -1.9517815776125401E-03   1.4358066363042403E-04
supermol   g3   2.0779011009371675E-03   6.0398243523924451E-03   5.1672135435795099E-03
supermol   g4  -2.5136375010477671E-03  -6.6058043865875804E-03  -6.3291952675263166E-04
supermol   E      -2.9639765484853765E+01
supermol   |g|     3.1717031810099883E-01
supermol   netf    7.9797279894933126E-17
supermol   hb    1992 458 776
supermol   bp    0 5
supermol   alp     2.0456966326873942E+04
supermol   chkg   -3.0551029898200635E+01
supermol   g1   8.9996968152468524E-03   1.2031081422557273E-02  -1.5601746108655390E-03
supermol   g2  -6.5160969889396419E-03  -8.8964324164574179E-04   2.6159537390319284E-03
supermol   g3   1.7295599033750034E-03   6.1627322611800279E-03   4.0015232872943566E-03
supermol   g4  -2.7221212951956558E-03  -7.1933236533529409E-03  -4.0470498091701975E-03
supermol   E      -2.9633801910547490E+01
supermol   |g|     3.2721105334272527E-01
supermol   netf    5.3060854321440587E-16
supermol   hb    1992 458 776
supermol   bp    0 5
supermol   alp     2.0456966326873942E+04
supermol   chkg   -2.8704404899305707E+01
supermol   g1   9.6977189882433961E-03   1.3998156717222423E-02  -7.8961848762863285E-04
supermol   g2  -6.4898819246776264E-03   1.4877614774158802E-04   5.0944932978237911E-03
supermol   g3   1.3812093961629028E-03   6.2931860317501217E-03   2.8367812129010683E-03
supermol   g4  -2.9494524794909135E-03  -7.8088736277904646E-03  -7.4591414311073259E-03
supermol-s E      -2.9724703321732125E+01
supermol-s |g|     3.1407746772441791E-01
supermol-s netf    3.2265856653168612E-16
supermol-s hb    1990 458 777
supermol-s bp    0 5
supermol-s alp     2.0456966326873942E+04
supermol-s chkg   -3.2829145109896579E+01
supermol-s g1   8.3094979679401559E-03   1.0061380377762346E-02  -2.3272162861763378E-03
supermol-s g2  -6.5416259133374600E-03  -1.9669103464601020E-03   1.1624550543839350E-04
supermol-s g3   2.1099972175953391E-03   6.0312067766581838E-03   5.2269721587483216E-03
supermol-s g4  -2.3987849402190248E-03  -6.5048485558454805E-03  -5.9503102848304133E-04
supermol-s E      -2.9721202197799073E+01
supermol-s |g|     3.1994484645476412E-01
supermol-s netf    3.2916377956659915E-16
supermol-s hb    1992 458 776
supermol-s bp    0 5
supermol-s alp     2.0456966326873942E+04
supermol-s chkg   -3.1071163457887522E+01
supermol-s g1   9.0224991391313989E-03   1.2023422158817684E-02  -1.5662360057714664E-03
supermol-s g2  -6.5156019117280093E-03  -9.0446984275175649E-04   2.5881792109254407E-03
supermol-s g3   1.7614492411059857E-03   6.1549809841917446E-03   4.0611787467808493E-03
supermol-s g4  -2.6054850418318191E-03  -7.0920293199908026E-03  -4.0076725864960248E-03
supermol-s E      -2.9715161062192884E+01
supermol-s |g|     3.3004296638723468E-01
supermol-s netf    6.8326420910036489E-16
supermol-s hb    1992 458 776
supermol-s bp    0 5
supermol-s alp     2.0456966326873942E+04
supermol-s chkg   -2.9260292192982476E+01
supermol-s g1   9.7205990650168096E-03   1.3990331963066939E-02  -7.9565798715825300E-04
supermol-s g2  -6.4892703400574502E-03   1.3426055547549455E-04   5.0662835480743572E-03
supermol-s g3   1.4128955206004494E-03   6.2862901881337576E-03   2.8963371261039456E-03
supermol-s g4  -2.8310160949073563E-03  -7.7072445257935687E-03  -7.4182567058908386E-03
water81    E      -8.7718968215682658E+00
water81    |g|     1.7810569451458286E-01
water81    netf    4.2067044292437572E-16
water81    hb    12294 1292 0
water81    bp    0 5
water81    alp     3.1835306642575733E+03
water81    chkg   -1.5735193872977677E+01
water81    g1   1.4775942915451323E-02   9.9199865429863907E-03   3.4734624470901770E-03
water81    g2   1.9622859511915058E-02   2.1260710392287711E-02  -7.9838555612084389E-03
water81    g3  -2.5270540291972938E-03  -8.6765409353478980E-03  -1.4116029344568399E-03
water81    g4  -7.8944778727925036E-03   6.6323368251170797E-03   3.4806625457557906E-03
water81    E      -8.7720696456424552E+00
water81    |g|     1.7989229381087607E-01
water81    netf    2.4633073358870661E-16
water81    hb    12295 1292 0
water81    bp    0 5
water81    alp     3.1835306642575733E+03
water81    chkg   -1.5760519521380088E+01
water81    g1   1.3971580491916337E-02   9.1497568859222871E-03   3.4835163221927519E-03
water81    g2   2.1012956454415723E-02   2.1797253333654634E-02  -8.0513749679475624E-03
water81    g3  -2.3901946780536701E-03  -8.1493436643004687E-03  -1.4376269113221809E-03
water81    g4  -6.9867393967991591E-03   9.6594052643647239E-03   3.7401763730920937E-03
water81    E      -8.7718656237578667E+00
water81    |g|     1.8348758775658294E-01
water81    netf    4.0158848468863084E-16
water81    hb    12303 1292 0
water81    bp    0 5
water81    alp     3.1835306642575733E+03
water81    chkg   -1.5791218263478934E+01
water81    g1   1.3171760634084609E-02   8.3671716181075578E-03   3.5041620901424706E-03
water81    g2   2.2407829417806464E-02   2.2339985820558569E-02  -8.1255697146724402E-03
water81    g3  -2.2531027499050325E-03  -7.6114548504868876E-03  -1.4699068742769028E-03
water81    g4  -6.1015916014706588E-03   1.2692441757258992E-02   3.9809797628444412E-03
water81-s  E      -8.9121770995634186E+00
water81-s  |g|     1.7938852275135672E-01
water81-s  netf    3.1225022567582528E-16
water81-s  hb    12294 1292 0
water81-s  bp    0 5
water81-s  alp     3.1835306642575733E+03
water81-s  chkg   -1.6852051570070699E+01
water81-s  g1   1.3155210905179109E-02   5.4869310800667670E-03   3.1411302276517050E-03
water81-s  g2   2.1607678949370962E-02   2.2065390757705514E-02  -7.1619341912506733E-03
water81-s  g3  -2.6113477782376557E-03  -3.7659451717070363E-03  -6.5042765255982960E-04
water81-s  g4   6.7696779449972892E-04   1.2449054226028470E-02   3.2650538283356110E-03
water81-s  E      -8.9122035044013383E+00
water81-s  |g|     1.8194792509633589E-01
water81-s  netf    1.8821749714348357E-16
water81-s  hb    12295 1292 0
water81-s  bp    0 5
water81-s  alp     3.1835306642575733E+03
water81-s  chkg   -1.6872055339111952E+01
water81-s  g1   1.2367447497616256E-02   4.7419949746241299E-03   3.1862309283124494E-03
water81-s  g2   2.2963448528804341E-02   2.2596506248804681E-02  -7.2441370141711784E-03
water81-s  g3  -2.4535482568032898E-03  -3.2666274507005440E-03  -7.0054414331063419E-04
water81-s  g4   1.4443280522339714E-03   1.5403408634991600E-02   3.4515967752313773E-03
water81-s  E      -8.9118554377304751E+00
water81-s  |g|     1.8616755709375660E-01
water81-s  netf    2.2724877535296173E-16
water81-s  hb    12303 1292 0
water81-s  bp    0 5
water81-s  alp     3.1835306642575733E+03
water81-s  chkg   -1.6897551203955725E+01
water81-s  g1   1.1584567565762371E-02   3.9866231597780041E-03   3.2403347607510577E-03
water81-s  g2   2.4324067366405844E-02   2.3133693901832071E-02  -7.3337365395748340E-03
water81-s  g3  -2.2952031308981218E-03  -2.7583147915091980E-03  -7.5525266582595349E-04
water81-s  g4   2.1894180487484023E-03   1.8363623030934695E-02   3.6211607906422279E-03
halogen    E      -1.2050196695579440E+00
halogen    |g|     4.8806456853959956E-01
halogen    netf    3.4694469519536142E-17
halogen    hb    16 12 6
halogen    bp    0 5
halogen    alp     4.1114212447650623E+01
halogen    chkg   -1.5392429012318027E+00
halogen    g1   1.8174162968933842E-05   2.4104285408201227E-04   9.5175455289896304E-03
halogen    g2  -3.1250384600272339E-05  -5.4170972467524399E-04  -6.4211775035918316E-03
halogen    g3   3.5557016654986530E-04   1.1875171777904231E-02   7.8739264901976913E-03
halogen    g4   7.7662431387341318E-03   5.7554582644052901E-02   1.9255493188608563E-01
halogen    E      -1.2029944676315933E+00
halogen    |g|     4.8511512204566254E-01
halogen    netf    5.3776427755281020E-17
halogen    hb    16 12 6
halogen    bp    0 5
halogen    alp     4.1114212447650623E+01
halogen    chkg   -1.5627460799322530E+00
halogen    g1   1.9913301941460093E-05   2.3968253401514858E-04   9.5984920380982018E-03
halogen    g2  -3.0079800495873009E-05  -5.3636243757580488E-04  -6.0333193219785876E-03
halogen    g3   3.1393072007018064E-04   1.1902378368718962E-02   1.2843968383390561E-02
halogen    g4   7.6910869734747598E-03   5.7783228475125265E-02   1.8365941762997465E-01
halogen    E      -1.2008994497897396E+00
halogen    |g|     4.8226796310847042E-01
halogen    netf    1.4571677198205180E-16
halogen    hb    16 12 6
halogen    bp    0 5
halogen    alp     4.1114212447650623E+01
halogen    chkg   -1.5867875013406125E+00
halogen    g1   2.1697426146321192E-05   2.3832732476172515E-04   9.6794336651516814E-03
halogen    g2  -2.8689858243327605E-05  -5.3111458954598924E-04  -5.6323802412500991E-03
halogen    g3   2.7448966731887653E-04   1.1914207049307310E-02   1.7872519529738715E-02
halogen    g4   7.6138093846134782E-03   5.8042171460729465E-02   1.7469685231889484E-01
sio2-mol   E      -8.7373089214697490E+00
sio2-mol   |g|     5.0985920823710240E-01
sio2-mol   netf    2.0469737016526324E-16
sio2-mol   hb    0 0 0
sio2-mol   bp    0 5
sio2-mol   alp     1.6868580661578148E+03
sio2-mol   chkg   -1.8119958583630567E+01
sio2-mol   g1  -2.1184964987504745E-02   3.7595189486605937E-02   4.3329719349062039E-02
sio2-mol   g2   4.2306524707425262E-02  -1.5743782118360906E-02   1.3396680934709521E-03
sio2-mol   g3   7.9547322699063186E-03   3.2148187273114123E-02  -3.9891455893874142E-04
sio2-mol   g4   2.8105175984394944E-03  -3.0349670700876956E-02   1.4249693806896739E-02
sio2-mol   E      -8.7368533913173358E+00
sio2-mol   |g|     5.1117536644403050E-01
sio2-mol   netf    1.3530843112619095E-16
sio2-mol   hb    0 0 0
sio2-mol   bp    0 5
sio2-mol   alp     1.6868580661578148E+03
sio2-mol   chkg   -1.9092225384256476E+01
sio2-mol   g1  -2.1473042247961125E-02   3.8423579885391648E-02   4.4727790623512745E-02
sio2-mol   g2   4.3059485570912506E-02  -1.3766585607713192E-02   2.8509841109841021E-03
sio2-mol   g3   9.8851474587084761E-03   3.2406984111405315E-02  -1.8230424732856379E-03
sio2-mol   g4   2.2147541199327198E-03  -3.0217323674271039E-02   1.3311053282229604E-02
sio2-mol   E      -8.7356421811557432E+00
sio2-mol   |g|     5.1286013074822390E-01
sio2-mol   netf    2.8622937353617317E-16
sio2-mol   hb    0 0 0
sio2-mol   bp    0 5
sio2-mol   alp     1.6868580661578148E+03
sio2-mol   chkg   -2.0059469585762720E+01
sio2-mol   g1  -2.1748892809088160E-02   3.9244795229951016E-02   4.6108226142624428E-02
sio2-mol   g2   4.3804570313564620E-02  -1.1754142686951907E-02   4.3812313231528614E-03
sio2-mol   g3   1.1791514812080451E-02   3.2663637549508677E-02  -3.2427872262515102E-03
sio2-mol   g4   1.6177861109376063E-03  -3.0084275685917906E-02   1.2370150156246611E-02
## PBC
sio2-1x E       -1.4295300245561005E+00
sio2-1x |g|      1.3375042412387431E-01
sio2-1x netf     2.4286128663675299E-17
sio2-1x chkg    -1.2495101983220600E+00
sio2-1x sig1   2.5066061314229870E-01  -1.9835273889811744E-01   2.3654301869565041E-02
sio2-1x sig2  -1.9835273889811730E-01   4.7818875875900346E-01   1.2498076563393190E-02
sio2-1x sig3   2.3654301869565020E-02   1.2498076563393197E-02   3.1284138111725679E-01
sio2-1x g1  -2.0205604260160836E-02   3.5124698556368766E-02   4.4528814875735422E-02
sio2-1x g2   3.5090417506384614E-02  -1.5660175663332700E-02  -6.1180454844081220E-03
sio2-1x g3   5.7851501072230093E-03   2.3134913985155086E-02   2.5177162187958861E-03
sio2-1x g4  -3.1861226191979065E-03  -3.8092281319611038E-02   6.4533212759641471E-03
sio2-1x E       -1.4294472001492313E+00
sio2-1x |g|      1.3390359075501082E-01
sio2-1x netf     4.8572257327350599E-17
sio2-1x chkg    -1.2992112930498398E+00
sio2-1x sig1   2.5023844579673205E-01  -1.9897402216430929E-01   2.3748101238631227E-02
sio2-1x sig2  -1.9897402216430923E-01   4.7709452675256736E-01   1.1329457169253146E-02
sio2-1x sig3   2.3748101238631171E-02   1.1329457169253118E-02   3.1362990963095611E-01
sio2-1x g1  -2.0286149912575459E-02   3.5443483753037117E-02   4.5002373250538449E-02
sio2-1x g2   3.5338694937072729E-02  -1.5018635853861807E-02  -5.7078713605626559E-03
sio2-1x g3   6.2766775330735007E-03   2.3218614028933073E-02   2.1920860494356919E-03
sio2-1x g4  -3.0715939687252017E-03  -3.7849951618299654E-02   6.3921177359230891E-03
sio2-1x E       -1.4293528910370596E+00
sio2-1x |g|      1.3409535395943806E-01
sio2-1x netf     1.0408340855860843E-17
sio2-1x chkg    -1.3489951901180928E+00
sio2-1x sig1   2.4980831972579057E-01  -1.9958829044179310E-01   2.3842204235835565E-02
sio2-1x sig2  -1.9958829044179302E-01   4.7598106239112692E-01   1.0158272725691744E-02
sio2-1x sig3   2.3842204235835482E-02   1.0158272725691744E-02   3.1441027339824290E-01
sio2-1x g1  -2.0365669286030726E-02   3.5761535099482412E-02   4.5474080718892425E-02
sio2-1x g2   3.5587125195162210E-02  -1.4374242076624657E-02  -5.2953342544056845E-03
sio2-1x g3   6.7672011585734795E-03   2.3302047841634633E-02   1.8677001743985136E-03
sio2-1x g4  -2.9571562671823308E-03  -3.7607758919863593E-02   6.3315146437383854E-03
sio2-2x E       -1.1057542071502905E+01
sio2-2x |g|      3.9730395880962860E-01
sio2-2x netf     1.9775847626135601E-16
sio2-2x chkg    -1.0702398509863919E+01
sio2-2x sig1   2.2348587608973007E+00  -1.5023014872207292E+00   3.3578973001362505E-02
sio2-2x sig2  -1.5023014872207296E+00   3.9623538746971185E+00   2.0217500447955922E-02
sio2-2x sig3   3.3578973001362228E-02   2.0217500447956310E-02   3.0020586555775504E+00
sio2-2x g1  -2.1525354875513190E-02   4.0115459552731575E-02   4.7129602655284174E-02
sio2-2x g2   4.0628444835364340E-02  -2.0746211989787870E-02  -6.8999912732894426E-03
sio2-2x g3   7.8215301102347781E-03   2.7790286649770745E-02   3.4067328184373552E-03
sio2-2x g4  -1.8518484548019350E-03  -4.5661831833004658E-02   7.0127057104066408E-03
sio2-2x E       -1.1057350742072790E+01
sio2-2x |g|      3.9742955238694466E-01
sio2-2x netf     1.7694179454963432E-16
sio2-2x chkg    -1.0920145131415804E+01
sio2-2x sig1   2.2385484688979744E+00  -1.5008952644288514E+00   3.4744058099781122E-02
sio2-2x sig2  -1.5008952644288509E+00   3.9573631633780866E+00   2.1141144207614815E-02
sio2-2x sig3   3.4744058099781178E-02   2.1141144207614843E-02   2.9994315897426671E+00
sio2-2x g1  -2.1592372380939705E-02   4.0401950548140650E-02   4.7566586431415585E-02
sio2-2x g2   4.0851733284374317E-02  -2.0116460508723580E-02  -6.4352007069842397E-03
sio2-2x g3   8.4610077539738811E-03   2.7892310706709243E-02   2.9355767322624062E-03
sio2-2x g4  -2.0170770731378655E-03  -4.5635535335678705E-02   6.6779773167734962E-03
sio2-2x E       -1.1057056071406311E+01
sio2-2x |g|      3.9766046637169700E-01
sio2-2x netf     1.0061396160665481E-16
sio2-2x chkg    -1.1136996512601229E+01
sio2-2x sig1   2.2421377454914748E+00  -1.4994156803794776E+00   3.5899403987541434E-02
sio2-2x sig2  -1.4994156803794780E+00   3.9522153046457458E+00   2.2066480114292630E-02
sio2-2x sig3   3.5899403987541545E-02   2.2066480114292686E-02   2.9967439303673697E+00
sio2-2x g1  -2.1658216507824679E-02   4.0687734465685368E-02   4.8001994652542304E-02
sio2-2x g2   4.1074355047289297E-02  -1.9482876157908505E-02  -5.9681516532148126E-03
sio2-2x g3   9.0978098230831035E-03   2.7994034469122804E-02   2.4649303256401313E-03
sio2-2x g4  -2.1825912170466751E-03  -4.5609049309383642E-02   6.3427715626242238E-03
water-3^3 E       -8.8790613792780562E+00
water-3^3 |g|      1.2198275493204197E-01
water-3^3 netf     3.4130684389843680E-16
water-3^3 chkg     7.0559180333872931E+00
water-3^3 sig1  -4.7526072811009562E-01   1.2070712221961207E-02   5.3799723409491337E-03
water-3^3 sig2   1.2070712221961233E-02  -7.7951811966824891E-01   4.8142612382105356E-02
water-3^3 sig3   5.3799723409491294E-03   4.8142612382105363E-02   1.3351771084290927E-02
water-3^3 g1   1.0592490893158094E-02   7.2327364586912551E-03  -1.0449392886505550E-04
water-3^3 g2   1.5606998208698469E-03   1.1290449046852946E-02  -3.2664348256101557E-03
water-3^3 g3  -9.0307744751223730E-04  -1.0910776408322605E-02   9.1708904266250032E-04
water-3^3 g4  -1.1423809699434264E-02  -2.1155538427381740E-04  -1.2121429879681925E-03
water-3^3 E       -8.8792022406354008E+00
water-3^3 |g|      1.2181799624064241E-01
water-3^3 netf     8.1965684239904135E-17
water-3^3 chkg     7.0310408937957627E+00
water-3^3 sig1  -4.7308328718512277E-01   1.1599144666482731E-02   5.6330448937325908E-03
water-3^3 sig2   1.1599144666482666E-02  -7.6355797119165003E-01   4.8225958534974821E-02
water-3^3 sig3   5.6330448937325717E-03   4.8225958534974800E-02   1.3403778346158730E-02
water-3^3 g1   1.0295666263460602E-02   6.9735785107570575E-03  -1.2318967377126513E-04
water-3^3 g2   1.9249992092618480E-03   1.1410712994468103E-02  -3.2563535803287794E-03
water-3^3 g3  -8.5943678843307609E-04  -1.0735148609683392E-02   9.1400542083424578E-04
water-3^3 g4  -1.1132597058862355E-02   7.8913925681550474E-04  -1.0917216899595000E-03
water-3^3 E       -8.8793028446038811E+00
water-3^3 |g|      1.2196546041784050E-01
water-3^3 netf     1.8713329497099807E-16
water-3^3 chkg     7.0058552636968834E+00
water-3^3 sig1  -4.7093848504996449E-01   1.1133504912085108E-02   5.8766600965248685E-03
water-3^3 sig2   1.1133504912085097E-02  -7.4761307254782783E-01   4.8318310298077628E-02
water-3^3 sig3   5.8766600965248893E-03   4.8318310298077698E-02   1.3449339168038190E-02
water-3^3 g1   9.9991629391386113E-03   6.7129892518616174E-03  -1.4082529239471577E-04
water-3^3 g2   2.2892554572653242E-03   1.1531295651043737E-02  -3.2467429276864389E-03
water-3^3 g3  -8.1587914819980208E-04  -1.0558252285312751E-02   9.1025812393779161E-04
water-3^3 g4  -1.0843982749809846E-02   1.7896846664800599E-03  -9.7341521134702630E-04
water-4^3 E       -2.1004553602579605E+01
water-4^3 |g|      1.8430814074797044E-01
water-4^3 netf     4.4690813549852493E-16
water-4^3 chkg     3.6570773984642386E+01
water-4^3 sig1  -1.2764065000527727E+00   4.8643339247145020E-02   3.7490201982189678E-02
water-4^3 sig2   4.8643339247145312E-02  -1.9701827815533812E+00   1.8232292240866133E-01
water-4^3 sig3   3.7490201982189622E-02   1.8232292240866116E-01  -3.4858921589694752E-02
water-4^3 g1   1.0687680669294326E-02   5.9138030520907749E-03  -4.2730833700776504E-03
water-4^3 g2   6.8261338660215187E-04   1.3528193906183570E-02  -2.2529650074887258E-03
water-4^3 g3  -1.8523385172656507E-04  -1.3059599303398799E-02   1.2152016267155609E-03
water-4^3 g4  -1.1586441766462327E-02   1.0234195374987959E-03  -2.1394677083436396E-04
water-4^3 E       -2.1004209858489951E+01
water-4^3 |g|      1.8541807894730777E-01
water-4^3 netf     8.0165908633578198E-16
water-4^3 chkg     3.6516932790339325E+01
water-4^3 sig1  -1.2788971101557847E+00   5.0360863846786875E-02   3.7227591645466081E-02
water-4^3 sig2   5.0360863846787049E-02  -1.9766156575520446E+00   1.8294320825631449E-01
water-4^3 sig3   3.7227591645466136E-02   1.8294320825631438E-01  -3.5076366994301812E-02
water-4^3 g1   1.0401747116458531E-02   5.6579221030567560E-03  -4.2547291893210923E-03
water-4^3 g2   1.0501577631783180E-03   1.3620502422390723E-02  -2.2443878035948777E-03
water-4^3 g3  -1.4878352407274135E-04  -1.2873335815328804E-02   1.1789033517028652E-03
water-4^3 g4  -1.1269820640244546E-02   2.0621821319085957E-03  -9.1762469680850751E-05
water-4^3 E       -2.1003761467973430E+01
water-4^3 |g|      1.8705657981643642E-01
water-4^3 netf     2.4914965923716892E-16
water-4^3 chkg     3.6463636383465229E+01
water-4^3 sig1  -1.2814189555526605E+00   5.2056423198496835E-02   3.6955598965268455E-02
water-4^3 sig2   5.2056423198497001E-02  -1.9831487921325879E+00   1.8352377652883828E-01
water-4^3 sig3   3.6955598965268260E-02   1.8352377652883878E-01  -3.5301515788187340E-02
water-4^3 g1   1.0116438384175820E-02   5.4006163730067631E-03  -4.2353255751762320E-03
water-4^3 g2   1.4174974947924216E-03   1.3712677918283456E-02  -2.2362204595989124E-03
water-4^3 g3  -1.1241123775399247E-04  -1.2685584296994925E-02   1.1418897781942286E-03
water-4^3 g4  -1.0956357845537742E-02   3.1013835117605212E-03   2.8221028448399716E-05
caffeine-box E       -4.6735831887618380E+00
caffeine-box |g|      6.0501403736213641E-02
caffeine-box netf     4.6187012547882489E-17
caffeine-box chkg     1.3960936370133636E-01
caffeine-box sig1  -6.2848470472843143E-02   2.0164959902558677E-02  -2.5123778374113309E-05
caffeine-box sig2   2.0164959902558670E-02  -5.3473852002190222E-02   1.3512255423358047E-04
caffeine-box sig3  -2.5123778374116941E-05   1.3512255423358071E-04   3.6472817712289843E-02
caffeine-box g1   5.4104008673764373E-03   2.7258446666977669E-04   2.1440746677484130E-06
caffeine-box g2   8.1373133672779877E-03  -8.2294901898258121E-03  -2.5735718844121408E-05
caffeine-box g3  -3.0638493774026599E-03  -9.5400621493837191E-03   3.3628813332019319E-05
caffeine-box g4   9.9764823686800657E-03   7.9834601699248203E-03  -2.2868879580490584E-05
## SOLV
solv-caff  E       -4.6899063569249231E+00
solv-caff  e_es    -1.7103095833519918E-01
solv-caff  gborn   -1.5702779304595557E-02
solv-caff  gsasa    9.3277580542185687E-04
solv-caff  ghb     -6.0291708831179281E-03
solv-caff  gsolv   -2.0434235127370009E-02
solv-caff  gnorm    5.9518431122949605E-02
solv-caff  chkq     1.2167018226711486E+01
solv-caff  brad     1.3625355260075762E+03
solv-caff  sasa     1.2849270192673707E+03
solv-caff  brdr     6.3160240532164494E+01
solv-caff  dsdr     2.4083507320225614E-02
solv-caff  bmat    -2.0667267305443500E+04
solv-caff  g1   5.9463116792795485E-03   2.2484549700181155E-04   2.3592594823044590E-06
solv-caff  g2   8.2760165140487434E-03  -8.0528414014387727E-03  -2.4497567079515533E-05
solv-caff  g3  -2.9334320546505030E-03  -8.9657869993828767E-03   3.2565118337561298E-05
solv-caff  g4   9.3274496218355221E-03   7.1630902500063702E-03  -2.0616237636890109E-05
solv-super E       -2.9725663531315131E+01
solv-super e_es    -8.8155737071969031E-01
solv-super gborn   -6.6890747137955717E-02
solv-super gsasa   -2.0284666550441682E-02
solv-super ghb     -1.9686715010561618E-02
solv-super gsolv   -1.0649718944403740E-01
solv-super gnorm    3.1267780945038276E-01
solv-super chkq     4.4586451702025494E+02
solv-super brad     1.3726808418440697E+05
solv-super sasa     6.3264448365152435E+04
solv-super brdr    -1.6001586909370875E+04
solv-super dsdr    -4.4994164733603181E-01
solv-super bmat    -8.1029002424985826E+07
solv-super g1   7.5818244996028478E-03   8.1047071532935871E-03  -3.0781836103950418E-03
solv-super g2  -6.5674990181444565E-03  -3.0537489922818611E-03  -2.3497610071614859E-03
solv-super g3   2.4584592274808198E-03   5.9151048513237745E-03   6.3936801073056692E-03
solv-super g4  -2.2101301440943803E-03  -5.9449197246231808E-03   2.8199555787965253E-03
solv-w24   E       -2.6624556293002870E+00
solv-w24   e_es    -7.0631671033558940E-01
solv-w24   gborn   -2.7047827647127896E-02
solv-w24   gsasa    9.1861551094063135E-03
solv-w24   ghb     -4.7971305022988985E-02
solv-w24   gsolv   -6.5468038305788956E-02
solv-w24   gnorm    6.1752025283962342E-02
solv-w24   chkq     8.2481135265641843E+00
solv-w24   brad     1.1721969616111789E+03
solv-w24   sasa     9.8367236016371839E+02
solv-w24   brdr    -2.1771843267008833E+02
solv-w24   dsdr     2.3019703927804447E-02
solv-w24   bmat    -2.4266659781345134E+04
solv-w24   g1   1.3311501350667804E-02   6.4907684004623396E-03   2.7630539658090991E-03
solv-w24   g2   2.0565503822729148E-02   2.0774769503774129E-02  -6.3359540163291728E-03
solv-w24   g3  -3.5559468162324817E-03  -4.5452976309516627E-03  -5.5561524677805846E-04
solv-w24   g4   3.5285960402823900E-03   1.0687190694538103E-02   9.3102532021371149E-05
