ADFinput version
2008.01

Number of atoms
384

Number of bonds
256

Atom data
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0,conns 4
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DUMMYELEMENT {}

Number of groups
0

Group data
DUMMYELEMENT {}

Properties
{Name SurfaceRadius TriposType showatom}

Solvent method
Allinger

Bond Properties
bondstyle

Dialog values
H,charge 0.0
H,fragfile {}
H,fragmentfile t21.H
O,charge 0.0
O,fragfile {}
O,fragmentfile t21.O
Pdb::pdbfile {}
Pdb::solvent None
Pdb::solventbox Sphere
Pdb::solventsize +6.0
Untitled,charge 0.0
Untitled,fragfile {}
a1fit.atomicseperation {}
adfesr 0
allow.0_badscf 0
allow.1_closeatoms 0
allow.2_relgeo 0
allow.3_smallblocks 0
allow.4_xc 0
allpoints 0
atomsnmr,n 0
bader.calculate 0
bader.energies 0
bader.savebasins 0
basis.createoutput 0
basis.path {}
charge.0_netq 0.0
charge.1_abeta 0.0
cpl.1_yes 0
cpl.dso 0
cpl.fc 1
cpl.gamma.iatom {}
cpl.gamma.value {}
cpl.orbital 0
cpl.orbitalcrit 1e19
cpl.pso 0
cpl.scf.1iter {}
cpl.scf.3conv {}
cpl.sd 0
cpl.xalpha 0
dependency.0+bas {}
dependency.1yes 0
dftb.addtojob 0
dftb.runtype GeometryOptimization
dftb.showoutput 0
dftb.skipadf 0
dftb.unlocked 1
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general.0basistype DZP
general.0coretype None
geometry.0runtype SinglePoint
geometry.0smooth None
geometry.branch AUTO
geometry.branch.used New
geometry.constraints.convergence FullConverge
geometry.converge.1e {}
geometry.converge.2grad {}
geometry.converge.3rad {}
geometry.converge.4angle {}
geometry.frequencies.0allowed 0
geometry.frequencies.0symm 0
geometry.frequencies.1numdif 2
geometry.frequencies.2disrad {}
geometry.frequencies.3disang {}
geometry.frequencies.partialhessian {}
geometry.frequencies.ramanrange 0
geometry.frequencies.ramanrangeHigh 10000
geometry.frequencies.ramanrangeLow 0
geometry.frequencies.scan 1
geometry.frequencies.scanHigh 0
geometry.frequencies.scanLow -1000
geometry.frequencies.sd Yes
geometry.frequencies.vcd 0
geometry.hessupd.1_hessupd AUTO
geometry.irc.1_forward 1
geometry.irc.2_backward 1
geometry.irc.3n {}
geometry.irc.4step {}
geometry.irc.5start HESS
geometry.irc.6_startn 1
geometry.irc.7stepmin {}
geometry.irc.8stepmax {}
geometry.iterations.1_niter {}
geometry.iterations.2_niter2 {}
geometry.lineartransit.1_npoints {}
geometry.mopachessian 0
geometry.ntransit 0
geometry.opt.freq 0
geometry.optim Cartesian
geometry.optim.1_range All
geometry.step.1rad {}
geometry.step.2ang {}
geometry.transitionstate.1mode 1
geometry.ts.freq 0
hyperpol.calculate 0
integration.0_acc1 4
integration.1_acc2 {}
integration.2_acc3 {}
linearscaling.2_epsfit {}
linearscaling.3_ovint {}
linearscaling.4_epsvc {}
linearscaling.5_epsmp {}
linearscaling.6_progconv {}
locorb 0
ltcoords,cmat,n 0
ltcoords,zmat,n 0
magnetic.accel 1
magnetic.calculate 0
magnetic.conv {}
magnetic.cyc 1
magnetic.fitaoderiv 0
magnetic.frqbeg {}
magnetic.frqend {}
magnetic.frqunits eV
magnetic.giao 0
magnetic.lifetime {}
magnetic.nfreq {}
magnetic.niter {}
magnetic.old 0
magnetic.xc ALDA
main.0_template {Single Point}
mopac.addtojob 0
mopac.method PM6
mopac.mozyme 0
mopac.runtype GeometryOptimization
mopac.showoutput 0
mopac.skipadf 0
mopac.unlocked 1
mopac.updatebonds 1
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mopac.version 2009
nbo 0
newmm.addtojob 0
newmm.forcefield Tripos5.2
newmm.mxgeo 1000
newmm.showoutput 0
newmm.skipadf 0
newmm.unlocked 1
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-5.83970903      -2.57745116<CR>O      -2.59183960       2.91142083      -8.74079624<CR>H      -2.62829092       3.86610159      -8.68244015<CR>H      -1.70798516       2.68714062      -8.44986321<CR>O      -9.30239931      -2.64242894      -1.57526266<CR>H      -9.92941485      -2.03306423      -1.18580708<CR>H      -9.20697914      -3.33705455      -0.92370102<CR>O      -1.85623089      -9.16736122      -5.34703144<CR>H      -2.32940534      -9.86020905      -5.80770195<CR>H      -2.40221137      -8.96930920      -4.58622725<CR>O      -5.72522963      -2.46935677      -5.89761175<CR>H      -6.15002193      -2.58395439      -5.04757153<CR>H      -5.61412553      -1.52263208      -5.98427517<CR>O      -3.38252984       0.00949079      -3.56267763<CR>H      -3.08047287       0.64890837      -2.91765341<CR>H      -2.57968204      -0.38525007      -3.90290901<CR>O      -5.98237747       0.24543080      -4.36605966<CR>H      -5.10246429       0.42691145      -4.03595807<CR>H      -5.92623487       0.41862963      -5.30573646<CR>O       4.76467139       0.66701094      -7.39686657<CR>H       4.69536259       0.54477715      -6.45008007<CR>H       3.85995005       0.76909723      -7.69216304<CR>O      -5.76296049       1.81731467      -1.37004774<CR>H      -5.84650025       1.03904464      -1.92092555<CR>H      -6.60597468       1.88528389      -0.92188529<CR>O      -3.05616773       6.27267933      -1.64142674<CR>H      -3.92701546       5.96328070      -1.39233597<CR>H      -2.96071698       7.11026253      -1.18812128<CR>O      -0.82973770       1.80456361      -5.00845857<CR>H      -0.33151884       2.48305519      -4.55285277<CR>H      -0.65076012       1.95802566      -5.93612162<CR>O      -3.09629259       3.14749260      -4.63187543<CR>H      -2.30951684       2.61275929      -4.73767568<CR>H      -2.76948254       4.04498228      -4.56982885<CR>O      -2.93912061      -4.19298855       0.13523018<CR>H      -2.31952440      -4.91523315       0.23824847<CR>H      -3.18442498      -3.95822350       1.03013433<CR>O      -5.71589653       2.60598980      -9.75181311<CR>H      -5.01010274       2.17727024     -10.23575955<CR>H      -6.39397148       1.93512158      -9.67248782<CR>O       6.26950956       3.19968059      -2.96516883<CR>H       6.47619099       3.99149322      -2.46871639<CR>H       5.36858685       3.33050438      -3.26074576<CR>O       4.97520348      -1.14540989       0.03489077<CR>H       5.28749658      -0.31927741      -0.33406402<CR>H       5.77253100      -1.64030278       0.22328443<CR>O      -2.03080698       5.82099747      -4.52948546<CR>H      -1.98110171       5.73260815      -3.57771542<CR>H      -2.57942196       6.59260357      -4.67015510<CR>O      -4.72172760       3.97684876      -2.71470555<CR>H      -4.04418520       3.59644727      -3.27361564<CR>H      -5.28516170       3.23811621      -2.48457833<CR>O      -0.17399294       2.56991579      -7.55926418<CR>H      -0.10648052       3.50218402      -7.35318775<CR>H       0.58505648       2.39164610      -8.11442740<CR>O      -1.52466115     -11.19815127      -7.26969735<CR>H      -0.58022651     -11.05003963      -7.31719105<CR>H      -1.65520248     -12.04869168      -7.68884205<CR>O       2.16131901      -9.16720247       2.49844194<CR>H       2.12947869      -8.21191351       2.44785854<CR>H       1.25380859      -9.42936564       2.65283628<CR>O      -6.73037528       3.81303349       2.36055106<CR>H      -7.65189985       4.07157450       2.37047581<CR>H      -6.30237153       4.42862231       2.95553467<CR>O       1.92954363      -3.05721285       6.31634862<CR>H       2.48591934      -2.79442320       7.04951787<CR>H       1.04787105      -3.09682837       6.68678942<CR>O      -6.12940777      -4.23858775      -7.78813438<CR>H      -5.90272273      -3.68401312      -7.04166913<CR>H      -7.04342759      -4.02555636      -7.97609106<CR>O     -12.00772890      -2.43530898      -6.00008163<CR>H     -11.75975956      -3.23995849      -6.45527373<CR>H     -11.18439431      -1.96043292      -5.88714272<CR>O       2.41766568       8.13171856      -2.79029957<CR>H       3.29788437       7.79210099      -2.95162057<CR>H       2.41774752       8.99930208      -3.19457810<CR>O     -10.27675108       0.05345325      -7.37043734<CR>H      -9.69137915      -0.56711609      -6.93640637<CR>H     -10.96095963       0.22932532      -6.72462779<CR>O       2.13172160      -4.32904848     -12.71967016<CR>H       2.99256385      -4.74452826     -12.76943616<CR>H       1.62995509      -4.88773288     -12.12616834<CR>O      -8.78350348      -6.39237128      -1.60195171<CR>H      -8.92611987      -5.54498162      -1.18035852<CR>H      -9.39780902      -6.40126326      -2.33590808<CR>O      -3.84694158       5.82792282      -7.32080952<CR>H      -4.50082884       6.23855813      -6.75515982<CR>H      -3.17464955       6.49932160      -7.43652213<CR>O       7.89854032       0.38624221      -0.46604214<CR>H       7.77080001       0.23507722       0.47043053<CR>H       7.10823702       0.84914824      -0.74403675<CR>O      -5.42402937      -8.20856356      -6.65018853<CR>H      -5.72342082      -8.89126714      -6.04983025<CR>H      -4.66267706      -8.59045576      -7.08681573<CR>O       3.25643696      -3.60388149      -9.72562307<CR>H       2.99981220      -4.02244379      -8.90397910<CR>H       4.12884856      -3.25037686      -9.55220224<CR>O       1.99390269      -6.28302368      -6.35014558<CR>H       2.92644522      -6.42972210      -6.50823888<CR>H       1.86305667      -5.35290714      -6.53427828<CR>O       2.24299963       1.14815368      -8.66609652<CR>H       1.60654094       0.49050833      -8.94640425<CR>H       2.66102214       1.43794447      -9.47691141<CR>O      -7.76975552       0.38302587      -8.84437421<CR>H      -8.01500227      -0.29537550      -9.47348080<CR>H      -8.59401870       0.63074588      -8.42560540<CR>O      -4.53066658      -0.60350703     -11.17218719<CR>H      -3.83508686       0.05378951     -11.18890830<CR>H      -4.21607453      -1.30001923     -11.74842056<CR>O       1.63941164     -10.21543320      -2.50274574<CR>H       2.36855922      -9.81055771      -2.03309785<CR>H       1.22560821      -9.49153154      -2.97271958<CR>O      -6.07599739      -1.39053483       4.75506471<CR>H      -6.40400270      -1.03907804       3.92739319<CR>H      -6.63437849      -2.14752980       4.93201522<CR>O      -8.11061021       2.64259881       0.37846913<CR>H      -8.61623217       1.91823009       0.74696049<CR>H      -7.53922906       2.92387804       1.09299547<CR>O       2.48673389      -1.63691075     -11.75417999<CR>H       2.34957242      -1.60193548     -12.70081241<CR>H       2.59710864      -2.56811351     -11.56229164<CR>O       2.90055470      -7.86969540      -1.21715415<CR>H       3.20042706      -8.22182989      -0.37916408<CR>H       2.15969611      -7.30797230      -0.98969426<CR>O       4.08362191       3.96443956      -0.14894698<CR>H       3.78366976       3.95540641       0.75995159<CR>H       3.54784962       3.30170573      -0.58469260<CR>O      -0.05276796       5.38627469      -6.61650164<CR>H       0.75842086       5.57036109      -6.14296772<CR>H      -0.73369595       5.41183404      -5.94432152<CR>O       0.09209324      -7.06896456      -9.11226012<CR>H      -0.81432787      -7.05345969      -8.80516101<CR>H       0.61403889      -7.15271720      -8.31432494<CR>O      -6.81379160      -3.36479658       2.67308894<CR>H      -6.33192339      -4.14866462       2.93672395<CR>H      -6.38839850      -3.08306245       1.86326865<CR>O       5.49019663       1.59475067      -0.87613701<CR>H       5.58843364       2.42972792      -0.41863077<CR>H       5.55939326       1.82020535      -1.80378152<CR>O      -5.58108546       6.07884965      -0.60426269<CR>H      -5.75636417       5.21311059      -0.97293971<CR>H      -5.91279212       6.69073644      -1.26130726<CR>O       8.87529827       2.89280490      -3.74925070<CR>H       7.96911775       3.10726603      -3.52790756<CR>H       9.32535417       2.85407676      -2.90539519<CR>O       1.98683606       5.98609441      -4.92349969<CR>H       2.04264325       6.74810500      -4.34698004<CR>H       1.62013178       5.29488436      -4.37222940<CR>O      -6.50478333       1.88810005       8.23334863<CR>H      -6.11269656       1.07945843       7.90393069<CR>H      -7.34747394       1.61534342       8.59614150<CR>O      -3.22855567     -12.12741185      -4.39236982<CR>H      -2.32680985     -12.44604532      -4.35394243<CR>H      -3.60820203     -12.57332025      -5.14945413<CR>O      -8.71772411      -5.32731271      -5.81579937<CR>H      -8.77283161      -4.45070609      -6.19615904<CR>H      -7.84143396      -5.63456092      -6.04786924<CR>O     -10.47636731      -5.11589265      -3.32913586<CR>H     -10.21332676      -5.25162256      -4.23937569<CR>H     -10.94947611      -4.28388739      -3.33794545<CR>O      -2.73765861      -6.72732828      -8.14677259<CR>H      -3.33296416      -6.32924240      -8.78182253<CR>H      -3.11520373      -6.50891093      -7.29477737<CR>O      -0.52169888       1.42801592     -11.31901534<CR>H      -1.46690506       1.57049183     -11.36836492<CR>H      -0.42598295       0.63683671     -10.78890570<CR>O      -3.19461160       1.95378682     -11.08208207<CR>H      -3.24952521       2.73442883     -11.63320096<CR>H      -2.85201691       2.27333728     -10.24742124<CR>O       4.53463541      -2.00804177       3.35490679<CR>H       5.03054626      -1.19585585       3.45774623<CR>H       5.15018041      -2.69770778       3.60311530<CR>O       0.86209106       6.97145942      -0.84852719<CR>H       1.41075528       6.89754257      -0.06772416<CR>H       1.41060499       7.43101583      -1.48420218<CR>O      -0.94925396       9.01700451      -1.16246686<CR>H      -0.28152539       8.33839179      -1.06360928<CR>H      -0.75526978       9.42277270      -2.00737196<CR>O      -4.05814044      -9.72360003      -3.38741996<CR>H      -4.48968052      -9.84953862      -2.54239800<CR>H      -3.75698102     -10.59766857      -3.63531004<CR>O       5.50554436      -1.63895813     -11.72988493<CR>H       4.61957090      -1.31937699     -11.55939032<CR>H       5.88345596      -0.99148686     -12.32495307<CR>O      -8.09848940       0.73072811       3.86349583<CR>H      -7.73752442       1.42076006       4.42001149<CR>H      -8.69554866       0.24903433       4.43588875<CR>O       4.54358168      -4.55122141      -4.79290352<CR>H       4.60643212      -5.19292152      -5.50030742<CR>H       4.56603742      -5.07465483      -3.99186950<CR>O       8.48754155       0.80208977      -5.42018384<CR>H       8.02036546       1.16238141      -6.17389859<CR>H       8.70096846       1.56525162      -4.88336426<CR>O      -7.95083732       2.44319266      -3.82564061<CR>H      -7.38879899       2.81042241      -4.50784638<CR>H      -7.56116937       1.59189358      -3.62666555<CR>O      -1.78889203      -8.42028048      -0.52950001<CR>H      -2.23529843      -7.95980681      -1.24001729<CR>H      -1.00746089      -8.79199923      -0.93856340<CR>O      -8.07549824       3.43679167     -10.63398327<CR>H      -7.15922369       3.30438829     -10.39096107<CR>H      -8.19043790       2.91545221     -11.42842418<CR>O      -9.54586528      -4.46151159       0.42898280<CR>H     -10.49551308      -4.57696212       0.39752309<CR>H      -9.31577349      -4.61712851       1.34494320<CR>O      -0.87914168     -13.15234979      -4.01943059<CR>H      -0.49696194     -13.89411975      -3.55053246<CR>H      -1.14502743     -13.51441691      -4.86462553<CR>O      -6.93969133       2.44694770       5.63908963<CR>H      -6.75798786       2.17539212       6.53875118<CR>H      -6.07815010       2.49615940       5.22500362<CR>O      -6.57004676       6.26971646      -3.70131571<CR>H      -5.98059231       5.52978722      -3.55572155<CR>H      -6.59949411       6.36899644      -4.65285061<CR>O      -3.69910375       7.98958738      -4.84112850<CR>H      -4.47216824       8.30899505      -5.30642360<CR>H      -3.78303180       8.35268657      -3.95950649<CR>O      -6.53335626       5.58890776      -6.47645965<CR>H      -6.05886199       4.76000135      -6.53906034<CR>H      -6.61377258       5.88796976      -7.38212926<CR>O       6.03687161      -0.54850170      -4.92299751<CR>H       6.94503062      -0.24727678      -4.94869279<CR>H       5.98830664      -1.22141122      -5.60195003<CR>O      -2.70884068      -0.06484114       5.83362047<CR>H      -2.07798169       0.65061189       5.75428967<CR>H      -2.31598344      -0.78629142       5.34238225<CR>O      -5.28899446      -0.17806813       7.01947643<CR>H      -4.41591157       0.13003787       6.77668753<CR>H      -5.60721177      -0.63446375       6.24064199<CR>O      -1.21825484       5.65954657       1.58606475<CR>H      -1.02451945       5.30145788       0.71981503<CR>H      -2.14276299       5.90364971       1.54316192<CR>O       6.89145259      -2.79110181       0.65537275<CR>H       7.57270345      -2.45264600       0.07443004<CR>H       7.36165991      -3.06164565       1.44394958<CR>O       4.00406752       3.67360747      -5.04044945<CR>H       4.35072776       3.11115621      -5.73299890<CR>H       3.53080326       4.36305227      -5.50609857<CR>O      -1.15230984       3.72305696       3.38742155<CR>H      -1.56928250       2.99435375       2.92777503<CR>H      -1.17280148       4.44541851       2.75979412<CR>O       4.76676640       6.67238169      -2.97413362<CR>H       5.43066039       6.27640310      -2.40969122<CR>H       4.21994230       5.93782736      -3.25262175<CR>O      -0.76617187      -1.97108298     -13.22471795<CR>H       0.12532935      -2.31327578     -13.29013321<CR>H      -1.01635553      -2.12671212     -12.31404236<CR>O      -4.04728066       6.67584727       1.62202182<CR>H      -4.13375929       7.60990383       1.81230921<CR>H      -4.67628579       6.51535600       0.91864610<CR>O       2.36506864      -0.26659313       1.16994572<CR>H       2.26147832      -1.10338784       1.62292822<CR>H       3.13224143      -0.39001844       0.61105896<CR>O      -0.66091799      -3.69233875      -1.55106815<CR>H      -1.25856110      -3.49034477      -0.83122744<CR>H      -0.11265270      -2.91210602      -1.63343540<CR>O      -3.13316778      -1.60397370      -1.32862004<CR>H      -3.05902115      -2.41351948      -1.83387977<CR>H      -3.28760697      -0.92495467      -1.98529653<CR>O       0.60494216      -1.46490169      -2.08012471<CR>H       1.56092283      -1.47165294      -2.03316865<CR>H       0.33259132      -0.92044666      -1.34152058<CR>O      -2.75990575      -0.37931105       1.04543668<CR>H      -3.11258758      -0.71838453       0.22276166<CR>H      -3.08295882      -0.98507305       1.71239352<CR>O      -2.86830770       1.93835972       2.37008895<CR>H      -3.42766596       2.51555975       1.85036984<CR>H      -2.79610740       1.14001388       1.84704656<CR>O       2.46056079       1.94495168      -2.00215097<CR>H       2.80709895       1.14374642      -2.39474609<CR>H       1.79929063       1.64066018      -1.38064412<CR>O       0.73390317      -1.88440111       2.72372961<CR>H       1.24667051      -1.50580523       3.43779145<CR>H       1.19591522      -2.69196007       2.49892815<CR>O      -1.74964613      -1.85781101       3.98017094<CR>H      -0.96386568      -1.98852517       3.44949930<CR>H      -2.46055382      -2.21418928       3.44749177<CR>O       3.15643676       2.38854876       1.95971678<CR>H       2.77442993       1.62256764       1.53135573<CR>H       2.50626050       2.64695182       2.61289441<CR>eor<CR><CR>"$ADFBIN/openbabel/bin/obminimize" -ff UFF /tmp/visser.xyz >& "/tmp/visser.pdb"<CR><CR>rm "/tmp/visser.xyz"<CR>cat "/tmp/visser.pdb"<CR>rm "/tmp/visser.pdb"<CR>}
ord.accel 1
ord.aoresponse 0
ord.calculate 0
ord.conv {}
ord.cyc 1
ord.fitaoderiv 0
ord.frqbeg 5893
ord.frqend 5893
ord.frqunits Angstrom
ord.giao 0
ord.lifetime {}
ord.nfreq 1
ord.niter {}
ord.xc ALDA
pointcharges <CR><CR><CR>
polar.accel 1
polar.aoresponse 0
polar.calculate 0
polar.conv {}
polar.cyc 1
polar.fitaoderiv 0
polar.frqbeg {}
polar.frqend {}
polar.frqunits eV
polar.lifetime {}
polar.nfreq {}
polar.niter {}
polar.xc ALDA
print.logfile 0
qmmm.forcefield {$ADFRESOURCES/ForceFields/amber95.ff}
qmmm.maxsteps 5000
qmmm.mmnotconverged Continue
qmmm.optimize ConjugateGradient
qmmm.outputlevel Normal
qmmm.printcycles 10
qmmm.warninglevel ReportSevere,StopFatal
quild.boxradius {}
quild.cvg_enr {}
quild.cvg_grd {}
quild.cvg_stp {}
quild.freeze -1
quild.idcvg HessianGradient
quild.mxgeo {}
quild.runtype GeometryOptimization
raman.calculate 0
relativistic.0_level None
relativistic.1_formalism ZORA
response._AllComponents 1
response._AllTensor Dipole
response.frqbeg {}
response.frqend {}
response.frqunits eV
response.higherdisp 0
response.hypfreq 0.0656
response.nfreq {}
response.vanderwaals 10
restart.adffile {}
restart.fullpathrestart 0
restart.nogeo 0
restart.nohes 0
restart.noscf 0
restart.selectfile { }
restraints.yes 0
restraintsangle,n 0
restraintsblocks {}
restraintsdihedral,n 0
restraintsdistance,n 0
restraintsfixed {}
save.0_tape21 1
save.0_tape41 1
save.1_tape10 0
save.2_tape11 0
save.3_tape13 1
save.4_tape15 0
scf.converge.scfcnv {}
scf.converge.sconv2 {}
scf.diis.bfac {}
scf.diis.cx {}
scf.diis.cxx {}
scf.diis.cyc {}
scf.diis.n {}
scf.diis.ok {}
scf.freeze {previous cycle}
scf.iterations {}
scf.keeporbitals {}
scf.lshift {}
scf.mixing {}
scf.nsmear 0
scf.smear1 0.5
scf.smear2 0.0001
sftddft 0
simplemm.showoutput 0
solvation._noass 0
solvation.atomicradii Allinger
solvation.c-mat.1_how POT
solvation.charged.1method CONJ
solvation.charged.2conv {}
solvation.charged.3iter {}
solvation.charged.4omega {}
solvation.charged.5_corr 0
solvation.disc.1sc {}
solvation.disc.2leg {}
solvation.disc.3tol {}
solvation.div.1ndiv {}
solvation.div.2min {}
solvation.div.3ofac {}
solvation.scf.1_when VAR
solvation.scf.2_how ALL
solvation.scf.3_howto 0.1
solvation.solv.1eps {}
solvation.solv.2rad {}
solvation.solv.4emp {}
solvation.solv.5cav0 {}
solvation.solv.6cav1 {}
solvation.solvent None
solvation.surf.1_surf Esurf
spinflip {}
spinorbit.0_level None
spinorbit.1_axis Z
symfit 1
symmetry.0_symbol AUTO
symmetry.1_n 2
symmetry.1tol {}
tails.0_bas 0
tails.1_fit 0
thermo.0p {}
thermo.1t {}
thermo.2_t2 {}
thermo.3nt {}
title.0_title {}
unrestricted 0
usertext <CR><CR><CR>
vanderwaals.calculate 0
vectorlength.0_+val {}
water,charge 0.0
water,fragfile {}
water,fragmentfile water.t21
xc.dispersion {}
xc.energy Default
xc.energy_sic 0
xc.experts 0
xc.gga.1_gga None
xc.gga.2_ggax implicit
xc.gga.3_ggac implicit
xc.gga.postscf BP
xc.ip 0.0
xc.lda.1_lda VWN
xc.lda.2_alpha 0.7
xc.lda.3_stoll 0
xc.modelpot None
xc.potential Model:SAOP
xc.potential_sic 0
xc.sic.cycle_mix 1.0
xc.sic.cycle_skip 0
xc.sic.cycle_start 1
xc.sic.cycle_until 90
xc.sic.density Exact
xc.sic.fc FULL
xc.sic.freeze 0
xc.sic.loc Localize
xc.sic.loc_eps {}
xc.sic.nail 0
xc.sic.nail_eps 0.001
xc.sic.noresponse 0
xc.sic.npfits 15
xc.sic.print Normal
xc.sic.readmos {}
xc.sic.readv {}
xc.sic.shipv {}
xc.sic.singularfit FAST
xc.sic.writemos {}

Protein
{init 0}

Regions
{3,atomnos {3 4 5} 104,color {1.0 0.0 0.0} 76,label water/74 83,show,prev 1 84,molvis Wireframe 2,showatoms 1 127,atomnos {375 376 377} 24,showatoms 0 14,color {1.0 0.0 0.0} 42,show,prev 1 42,molvis Wireframe 89,color {1.0 0.0 0.0} 90,color {1.0 0.0 0.0} 93,bondstyle 1 35,atomnos {100 101 99} 9,show 1 103,color {1.0 0.0 0.0} 75,label water/73 108,bondstyle 1 6,show 1 75,showatoms 0 13,color {1.0 0.0 0.0} 52,bondstyle 1 3,show 1 93,show,prev 1 88,color {1.0 0.0 0.0} 53,atomnos {153 154 155} 102,color {1.0 0.0 0.0} 108,show,prev 1 74,label water/72 34,showatoms 0 11,bondstyle 1 58,molvis Wireframe 52,show,prev 1 12,color {1.0 0.0 0.0} 118,bondstyle 1 87,color {1.0 0.0 0.0} 71,atomnos {207 208 209} 101,color {1.0 0.0 0.0} 16,molvis Wireframe 73,label water/71 85,showatoms 0 11,show,prev 1 62,bondstyle 1 101,showatoms 0 114,molvis Wireframe 11,color {1.0 0.0 0.0} 7,molvis Wireframe regions {1 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129} 118,show,prev 1 44,showatoms 0 86,color {1.0 0.0 0.0} 75,molvis Wireframe 21,bondstyle 1 115,atomnos {339 340 341} 100,color {1.0 0.0 0.0} 88,atomnos {258 259 260} 72,label water/70 62,show,prev 1 23,atomnos {63 64 65} 128,bondstyle 1 10,color {1.0 0.0 0.0} 33,molvis Wireframe 8,atomnos {18 19 20} 95,showatoms 0 85,color {1.0 0.0 0.0} 21,show,prev 1 72,bondstyle 1 131,molvis {Balls And Sticks} 111,showatoms 0 71,label water/69 8,bondstyle 1 128,show,prev 1 92,molvis Wireframe 41,atomnos {117 118 119} 54,showatoms 0 31,bondstyle 1 72,show,prev 1 84,color {1.0 0.0 0.0} 49,molvis Wireframe 50,molvis Wireframe 69,label water/67 70,label water/68 13,showatoms 0 8,show,prev 1 58,atomnos {168 169 170} 31,show,prev 1 82,bondstyle 1 121,showatoms 0 83,color {1.0 0.0 0.0} 68,label water/66 64,showatoms 0 105,molvis Wireframe 41,bondstyle 1 82,show,prev 1 103,atomnos {303 304 305} 76,atomnos {222 223 224} 66,molvis Wireframe 1,showatoms 1 82,color {1.0 0.0 0.0} 23,showatoms 0 11,atomnos {27 28 29} 67,label water/65 41,show,prev 1 92,bondstyle 1 24,molvis Wireframe 131,showatoms 1 107,bondstyle 1 121,atomnos {357 358 359} 94,atomnos {276 277 278} 122,molvis Wireframe 74,showatoms 0 81,color {1.0 0.0 0.0} 51,bondstyle 1 28,atomnos {78 79 80} 66,label water/64 83,molvis Wireframe 92,show,prev 1 107,show,prev 1 33,showatoms 0 10,bondstyle 1 130,atomids 1 41,molvis Wireframe 79,color {1.0 0.0 0.0} 80,color {1.0 0.0 0.0} 51,show,prev 1 46,atomnos {132 133 134} 65,label water/63 117,bondstyle 1 84,showatoms 0 10,show,prev 1 61,bondstyle 1 128,show 1 99,molvis Wireframe 100,showatoms 0 78,color {1.0 0.0 0.0} 125,show 1 64,label water/62 64,atomnos {186 187 188} 117,show,prev 1 43,showatoms 0 122,show 1 20,bondstyle 1 19,bondstyle 1 57,molvis Wireframe 61,show,prev 1 118,show 1 77,color {1.0 0.0 0.0} 127,bondstyle 1 115,show 1 15,molvis Wireframe 63,label water/61 108,atomnos {318 319 320} 94,showatoms 0 82,atomnos {240 241 242} 99,show 1 20,show,prev 1 19,show,prev 1 71,bondstyle 1 112,show 1 113,molvis Wireframe 110,showatoms 0 109,showatoms 0 16,atomnos {42 43 44} 6,molvis Wireframe 96,show 1 108,show 1 7,bondstyle 1 127,show,prev 1 76,color {1.0 0.0 0.0} 53,showatoms 0 74,molvis Wireframe 93,show 1 105,show 1 29,bondstyle 1 30,bondstyle 1 62,label water/60 126,atomnos {372 373 374} 71,show,prev 1 89,show 1 90,show 1 99,atomnos {291 292 293} 102,show 1 32,molvis Wireframe 86,show 1 34,atomnos {96 97 98} 12,showatoms 0 7,show,prev 1 75,color {1.0 0.0 0.0} 83,show 1 29,show,prev 1 30,show,prev 1 81,bondstyle 1 130,molvis {Balls And Sticks} 129,molvis Wireframe 61,label water/59 120,showatoms 0 119,showatoms 0 9,label water/7 79,show 1 80,show 1 91,molvis Wireframe 63,showatoms 0 76,show 1 52,atomnos {150 151 152} 39,bondstyle 1 40,bondstyle 1 74,color {1.0 0.0 0.0} 73,show 1 81,show,prev 1 48,molvis Wireframe 59,label water/57 60,label water/58 8,label water/6 69,show 1 70,show 1 22,showatoms 0 66,show 1 39,show,prev 1 40,show,prev 1 91,bondstyle 1 70,atomnos {204 205 206} 69,atomnos {201 202 203} 130,showatoms 1 129,showatoms 0 73,color {1.0 0.0 0.0} 63,show 1 106,bondstyle 1 58,label water/56 104,molvis Wireframe 7,label water/5 59,show 1 60,show 1 73,showatoms 0 49,bondstyle 1 50,bondstyle 1 56,show 1 91,show,prev 1 65,molvis Wireframe 9,showatoms 0 114,atomnos {336 337 338} 87,atomnos {255 256 257} 72,color {1.0 0.0 0.0} 106,show,prev 1 53,show 1 32,showatoms 0 57,label water/55 22,atomnos {60 61 62} 6,label water/4 49,show 1 50,show 1 23,molvis Wireframe 49,show,prev 1 50,show,prev 1 7,atomnos {15 16 17} 46,show 1 116,bondstyle 1 121,molvis Wireframe 71,color {1.0 0.0 0.0} 43,show 1 83,showatoms 0 59,bondstyle 1 60,bondstyle 1 56,label water/54 82,molvis Wireframe 40,atomnos {114 115 116} 39,atomnos {111 112 113} 5,label water/3 39,show 1 40,show 1 116,show,prev 1 36,show 1 42,showatoms 0 18,bondstyle 1 39,molvis Wireframe 40,molvis Wireframe 69,color {1.0 0.0 0.0} 70,color {1.0 0.0 0.0} 33,show 1 59,show,prev 1 60,show,prev 1 55,label water/53 4,label water/2 29,show 1 30,show 1 57,atomnos {165 166 167} 126,bondstyle 1 26,show 1 93,showatoms 0 98,molvis Wireframe 18,show,prev 1 69,bondstyle 1 70,bondstyle 1 68,color {1.0 0.0 0.0} 108,showatoms 0 23,show 1 54,label water/52 6,bondstyle 1 126,show,prev 1 20,show 1 19,show 1 3,label water 102,atomnos {300 301 302} 52,showatoms 0 75,atomnos {219 220 221} 56,molvis Wireframe 28,bondstyle 1 16,show 1 69,show,prev 1 70,show,prev 1 10,atomnos {24 25 26} 67,color {1.0 0.0 0.0} 13,show 1 14,molvis Wireframe 11,showatoms 0 6,show,prev 1 53,label water/51 10,show 1 2,label O 120,atomnos {354 355 356} 119,atomnos {351 352 353} 28,show,prev 1 79,bondstyle 1 80,bondstyle 1 93,atomnos {273 274 275} 112,molvis Wireframe 118,showatoms 0 5,molvis Wireframe 27,atomnos {75 76 77} 66,color {1.0 0.0 0.0} 73,molvis Wireframe 62,showatoms 0 38,bondstyle 1 52,label water/50 1,label All 79,show,prev 1 80,show,prev 1 31,molvis Wireframe 21,showatoms 0 45,atomnos {129 130 131} 65,color {1.0 0.0 0.0} 128,molvis Wireframe 38,show,prev 1 89,bondstyle 1 90,bondstyle 1 51,label water/49 128,showatoms 0 105,bondstyle 1 89,molvis Wireframe 90,molvis Wireframe 72,showatoms 0 48,bondstyle 1 8,show 1 64,color {1.0 0.0 0.0} 63,atomnos {183 184 185} 89,show,prev 1 90,show,prev 1 8,showatoms 0 47,molvis Wireframe 49,label water/47 50,label water/48 5,show 1 105,show,prev 1 31,showatoms 0 2,show 1 99,bondstyle 1 48,show,prev 1 63,color {1.0 0.0 0.0} 107,atomnos {315 316 317} 81,atomnos {237 238 239} 115,bondstyle 1 48,label water/46 103,molvis Wireframe 15,atomnos {39 40 41} 82,showatoms 0 58,bondstyle 1 1,atomnos {} 99,show,prev 1 64,molvis Wireframe 62,color {1.0 0.0 0.0} 125,atomnos {369 370 371} 115,show,prev 1 98,atomnos {288 289 290} 41,showatoms 0 47,label water/45 17,bondstyle 1 22,molvis Wireframe 33,atomnos {93 94 95} 58,show,prev 1 125,bondstyle 1 120,molvis Wireframe 119,molvis Wireframe 61,color {1.0 0.0 0.0} 9,color {1.0 0.0 0.0} 92,showatoms 0 17,show,prev 1 46,label water/44 68,bondstyle 1 81,molvis Wireframe 107,showatoms 0 51,atomnos {147 148 149} 5,bondstyle 1 125,show,prev 1 51,showatoms 0 27,bondstyle 1 38,molvis Wireframe 59,color {1.0 0.0 0.0} 60,color {1.0 0.0 0.0} 8,color {1.0 0.0 0.0} 68,show,prev 1 45,label water/43 10,showatoms 0 68,atomnos {198 199 200} 5,show,prev 1 97,molvis Wireframe 27,show,prev 1 78,bondstyle 1 58,color {1.0 0.0 0.0} 117,showatoms 0 7,color {1.0 0.0 0.0} 44,label water/42 55,molvis Wireframe 61,showatoms 0 113,atomnos {333 334 335} 37,bondstyle 1 86,atomnos {252 253 254} 78,show,prev 1 57,color {1.0 0.0 0.0} 21,atomnos {57 58 59} 6,color {1.0 0.0 0.0} 13,molvis Wireframe 6,atomnos {12 13 14} 20,showatoms 0 19,showatoms 0 43,label water/41 37,show,prev 1 88,bondstyle 1 111,molvis Wireframe 4,molvis Wireframe 127,showatoms 0 104,bondstyle 1 56,color {1.0 0.0 0.0} 72,molvis Wireframe 38,atomnos {108 109 110} 5,color {1.0 0.0 0.0} 71,showatoms 0 42,label water/40 47,bondstyle 1 88,show,prev 1 7,showatoms 0 131,label H/2 29,molvis Wireframe 30,molvis Wireframe 104,show,prev 1 29,showatoms 0 30,showatoms 0 55,color {1.0 0.0 0.0} 4,color {1.0 0.0 0.0} 56,atomnos {162 163 164} 127,molvis Wireframe 98,bondstyle 1 41,label water/39 47,show,prev 1 114,bondstyle 1 88,molvis Wireframe 130,label H 129,label water/127 81,showatoms 0 54,color {1.0 0.0 0.0} 57,bondstyle 1 3,color {1.0 0.0 0.0} 101,atomnos {297 298 299} 98,show,prev 1 74,atomnos {216 217 218} 39,label water/37 40,label water/38 46,molvis Wireframe 131,show 1 114,show,prev 1 39,showatoms 0 40,showatoms 0 128,label water/126 127,show 1 16,bondstyle 1 57,show,prev 1 53,color {1.0 0.0 0.0} 124,show 1 118,atomnos {348 349 350} 124,bondstyle 1 38,label water/36 92,atomnos {270 271 272} 121,show 1 102,molvis Wireframe 91,showatoms 0 26,atomnos {72 73 74} 16,show,prev 1 67,bondstyle 1 127,label water/125 117,show 1 63,molvis Wireframe 106,showatoms 0 52,color {1.0 0.0 0.0} 114,show 1 4,bondstyle 1 124,show,prev 1 98,show 1 37,label water/35 49,showatoms 0 50,showatoms 0 111,show 1 26,bondstyle 1 21,molvis Wireframe 67,show,prev 1 95,show 1 44,atomnos {126 127 128} 126,label water/124 107,show 1 118,molvis Wireframe 92,show 1 51,color {1.0 0.0 0.0} 104,show 1 4,show,prev 1 36,label water/34 88,show 1 26,show,prev 1 77,bondstyle 1 79,molvis Wireframe 80,molvis Wireframe 101,show 1 116,showatoms 0 85,show 1 125,label water/123 62,atomnos {180 181 182} 59,showatoms 0 60,showatoms 0 82,show 1 37,molvis Wireframe 49,color {1.0 0.0 0.0} 50,color {1.0 0.0 0.0} 36,bondstyle 1 35,label water/33 77,show,prev 1 78,show 1 75,show 1 18,showatoms 0 124,label water/122 106,atomnos {312 313 314} 80,atomnos {234 235 236} 79,atomnos {231 232 233} 96,molvis Wireframe 72,show 1 36,show,prev 1 48,color {1.0 0.0 0.0} 87,bondstyle 1 14,atomnos {36 37 38} 126,showatoms 0 34,label water/32 68,show 1 103,bondstyle 1 54,molvis Wireframe 65,show 1 69,showatoms 0 70,showatoms 0 123,label water/121 46,bondstyle 1 124,atomnos {366 367 368} 97,atomnos {285 286 287} 62,show 1 87,show,prev 1 47,color {1.0 0.0 0.0} 6,showatoms 0 12,molvis Wireframe 32,atomnos {90 91 92} 103,show,prev 1 33,label water/31 58,show 1 28,showatoms 0 55,show 1 110,molvis Wireframe 109,molvis Wireframe 97,bondstyle 1 46,show,prev 1 122,label water/120 3,molvis Wireframe 52,show 1 113,bondstyle 1 46,color {1.0 0.0 0.0} 71,molvis Wireframe 32,label water/30 48,show 1 79,showatoms 0 80,showatoms 0 50,atomnos {144 145 146} 49,atomnos {141 142 143} 56,bondstyle 1 97,show,prev 1 45,show 1 121,label water/119 28,molvis Wireframe 113,show,prev 1 42,show 1 38,showatoms 0 45,color {1.0 0.0 0.0} 15,bondstyle 1 126,molvis Wireframe 31,label water/29 38,show 1 56,show,prev 1 67,atomnos {195 196 197} 35,show 1 87,molvis Wireframe 123,bondstyle 1 120,label water/118 119,label water/117 32,show 1 89,showatoms 0 90,showatoms 0 44,color {1.0 0.0 0.0} 15,show,prev 1 66,bondstyle 1 105,showatoms 0 28,show 1 29,label water/27 30,label water/28 45,molvis Wireframe 112,atomnos {330 331 332} 85,atomnos {249 250 251} 3,bondstyle 1 123,show,prev 1 25,show 1 48,showatoms 0 118,label water/116 20,atomnos {54 55 56} 19,atomnos {51 52 53} 25,bondstyle 1 22,show 1 5,atomnos {10 11 9} 43,color {1.0 0.0 0.0} 66,show,prev 1 18,show 1 28,label water/26 101,molvis Wireframe 129,atomnos {381 382 383} 3,show,prev 1 99,showatoms 0 15,show 1 117,label water/115 25,show,prev 1 76,bondstyle 1 62,molvis Wireframe 37,atomnos {105 106 107} 115,showatoms 0 12,show 1 42,color {1.0 0.0 0.0} 27,label water/25 58,showatoms 0 20,molvis Wireframe 19,molvis Wireframe 35,bondstyle 1 76,show,prev 1 116,label water/114 55,atomnos {159 160 161} 117,molvis Wireframe 41,color {1.0 0.0 0.0} 17,showatoms 0 26,label water/24 78,molvis Wireframe 35,show,prev 1 86,bondstyle 1 129,color {1.0 0.0 0.0} 125,showatoms 0 115,label water/113 102,bondstyle 1 100,atomnos {294 295 296} 73,atomnos {213 214 215} 36,molvis Wireframe 39,color {1.0 0.0 0.0} 40,color {1.0 0.0 0.0} 68,showatoms 0 45,bondstyle 1 25,label water/23 86,show,prev 1 128,color {1.0 0.0 0.0} 5,showatoms 0 102,show,prev 1 114,label water/112 27,showatoms 0 7,show 1 95,molvis Wireframe 117,atomnos {345 346 347} 38,color {1.0 0.0 0.0} 91,atomnos {267 268 269} 45,show,prev 1 96,bondstyle 1 4,show 1 24,label water/22 25,atomnos {69 70 71} 112,bondstyle 1 127,color {1.0 0.0 0.0} 1,show 0 99,label water/97 53,molvis Wireframe 2,atomids 0 78,showatoms 0 113,label water/111 55,bondstyle 1 37,color {1.0 0.0 0.0} 96,show,prev 1 11,molvis Wireframe 23,label water/21 112,show,prev 1 37,showatoms 0 43,atomnos {123 124 125} 126,color {1.0 0.0 0.0} 98,label water/96 14,bondstyle 1 108,molvis Wireframe 112,label water/110 2,molvis {Balls And Sticks} 55,show,prev 1 36,color {1.0 0.0 0.0} 122,bondstyle 1 69,molvis Wireframe 70,molvis Wireframe 22,label water/20 88,showatoms 0 125,color {1.0 0.0 0.0} 14,show,prev 1 65,bondstyle 1 61,atomnos {177 178 179} 97,label water/95 104,showatoms 0 111,label water/109 27,molvis Wireframe 2,bondstyle 2 122,show,prev 1 35,color {1.0 0.0 0.0} 47,showatoms 0 125,molvis Wireframe 24,bondstyle 1 21,label water/19 65,show,prev 1 124,color {1.0 0.0 0.0} 105,atomnos {309 310 311} 96,label water/94 78,atomnos {228 229 230} 86,molvis Wireframe 110,label water/108 109,label water/107 2,show,prev 1 13,atomnos {33 34 35} 98,showatoms 0 34,color {1.0 0.0 0.0} 24,show,prev 1 75,bondstyle 1 20,label water/18 19,label water/17 44,molvis Wireframe 114,showatoms 0 123,color {1.0 0.0 0.0} 95,label water/93 123,atomnos {363 364 365} 96,atomnos {282 283 284} 57,showatoms 0 108,label water/106 34,bondstyle 1 31,atomnos {87 88 89} 33,color {1.0 0.0 0.0} 75,show,prev 1 18,label water/16 100,molvis Wireframe 122,color {1.0 0.0 0.0} 16,showatoms 0 94,label water/92 107,label water/105 34,show,prev 1 61,molvis Wireframe 85,bondstyle 1 124,showatoms 0 32,color {1.0 0.0 0.0} 48,atomnos {138 139 140} 101,bondstyle 1 17,label water/15 67,showatoms 0 121,color {1.0 0.0 0.0} 18,molvis Wireframe 44,bondstyle 1 93,label water/91 106,label water/104 85,show,prev 1 4,showatoms 0 116,molvis Wireframe 9,molvis Wireframe 31,color {1.0 0.0 0.0} 101,show,prev 1 66,atomnos {192 193 194} 26,showatoms 0 16,label water/14 77,molvis Wireframe 120,color {1.0 0.0 0.0} 119,color {1.0 0.0 0.0} 44,show,prev 1 95,bondstyle 1 92,label water/90 105,label water/103 111,bondstyle 1 29,color {1.0 0.0 0.0} 30,color {1.0 0.0 0.0} 35,molvis Wireframe 77,showatoms 0 111,atomnos {327 328 329} 84,atomnos {246 247 248} 54,bondstyle 1 15,label water/13 95,show,prev 1 118,color {1.0 0.0 0.0} 18,atomnos {48 49 50} 91,label water/89 4,atomnos {6 7 8} 111,show,prev 1 104,label water/102 36,showatoms 0 94,molvis Wireframe 13,bondstyle 1 28,color {1.0 0.0 0.0} 54,show,prev 1 128,atomnos {378 379 380} 129,show 1 14,label water/12 130,show 1 121,bondstyle 1 117,color {1.0 0.0 0.0} 52,molvis Wireframe 89,label water/87 90,label water/88 36,atomnos {102 103 104} 126,show 1 103,label water/101 87,showatoms 0 13,show,prev 1 64,bondstyle 1 123,show 1 27,color {1.0 0.0 0.0} 103,showatoms 0 10,molvis Wireframe 120,show 1 119,show 1 13,label water/11 1,bondstyle 2 121,show,prev 1 116,color {1.0 0.0 0.0} 46,showatoms 0 88,label water/86 116,show 1 23,bondstyle 1 54,atomnos {156 157 158} 107,molvis Wireframe 102,label water/100 1,molvis {Balls And Sticks} 64,show,prev 1 113,show 1 26,color {1.0 0.0 0.0} 68,molvis Wireframe 97,show 1 131,bondstyle 2 110,show 1 109,show 1 12,label water/10 1,show,prev 0 97,showatoms 0 115,color {1.0 0.0 0.0} 94,show 1 23,show,prev 1 74,bondstyle 1 87,label water/85 106,show 1 72,atomnos {210 211 212} 113,showatoms 0 101,label water/99 26,molvis Wireframe 91,show 1 103,show 1 25,color {1.0 0.0 0.0} 131,show,prev 1 56,showatoms 0 87,show 1 124,molvis Wireframe 100,show 1 11,label water/9 33,bondstyle 1 114,color {1.0 0.0 0.0} 74,show,prev 1 84,show 1 86,label water/84 85,molvis Wireframe 116,atomnos {342 343 344} 100,label water/98 90,atomnos {264 265 266} 89,atomnos {261 262 263} 81,show 1 15,showatoms 0 24,color {1.0 0.0 0.0} 24,atomnos {66 67 68} 77,show 1 33,show,prev 1 84,bondstyle 1 99,color {1.0 0.0 0.0} 10,label water/8 43,molvis Wireframe 9,atomnos {21 22 23} 123,showatoms 0 113,color {1.0 0.0 0.0} 74,show 1 100,bondstyle 1 85,label water/83 66,showatoms 0 71,show 1 43,bondstyle 1 23,color {1.0 0.0 0.0} 67,show 1 84,show,prev 1 42,atomnos {120 121 122} 98,color {1.0 0.0 0.0} 3,showatoms 0 112,color {1.0 0.0 0.0} 100,show,prev 1 64,show 1 25,showatoms 0 84,label water/82 59,molvis Wireframe 60,molvis Wireframe 61,show 1 43,show,prev 1 94,bondstyle 1 22,color {1.0 0.0 0.0} 57,show 1 110,bondstyle 1 109,bondstyle 1 60,atomnos {174 175 176} 59,atomnos {171 172 173} 97,color {1.0 0.0 0.0} 111,color {1.0 0.0 0.0} 17,molvis Wireframe 54,show 1 76,showatoms 0 83,label water/81 53,bondstyle 1 51,show 1 94,show,prev 1 115,molvis Wireframe 21,color {1.0 0.0 0.0} 8,molvis Wireframe 110,show,prev 1 109,show,prev 1 47,show 1 35,showatoms 0 104,atomnos {306 307 308} 96,color {1.0 0.0 0.0} 77,atomnos {225 226 227} 12,bondstyle 1 76,molvis Wireframe 110,color {1.0 0.0 0.0} 109,color {1.0 0.0 0.0} 44,show 1 53,show,prev 1 82,label water/80 12,atomnos {30 31 32} 41,show 1 120,bondstyle 1 119,bondstyle 1 20,color {1.0 0.0 0.0} 19,color {1.0 0.0 0.0} 34,molvis Wireframe 37,show 1 86,showatoms 0 12,show,prev 1 63,bondstyle 1 95,color {1.0 0.0 0.0} 122,atomnos {360 361 362} 95,atomnos {279 280 281} 108,color {1.0 0.0 0.0} 102,showatoms 0 34,show 1 81,label water/79 30,atomnos {84 85 86} 29,atomnos {81 82 83} 120,show,prev 1 119,show,prev 1 31,show 1 45,showatoms 0 93,molvis Wireframe 22,bondstyle 1 18,color {1.0 0.0 0.0} 27,show 1 63,show,prev 1 94,color {1.0 0.0 0.0} 131,atomids 2 107,color {1.0 0.0 0.0} 24,show 1 129,bondstyle 1 51,molvis Wireframe 79,label water/77 80,label water/78 130,bondstyle 2 47,atomnos {135 136 137} 21,show 1 96,showatoms 0 22,show,prev 1 73,bondstyle 1 17,color {1.0 0.0 0.0} 112,showatoms 0 17,show 1 93,color {1.0 0.0 0.0} 9,bondstyle 1 129,show,prev 1 106,color {1.0 0.0 0.0} 14,show 1 130,show,prev 1 55,showatoms 0 78,label water/76 106,molvis Wireframe 32,bondstyle 1 11,show 1 65,atomnos {189 190 191} 73,show,prev 1 16,color {1.0 0.0 0.0} 67,molvis Wireframe 14,showatoms 0 92,color {1.0 0.0 0.0} 9,show,prev 1 105,color {1.0 0.0 0.0} 77,label water/75 32,show,prev 1 83,bondstyle 1 25,molvis Wireframe 122,showatoms 0 110,atomnos {324 325 326} 109,atomnos {321 322 323} 83,atomnos {243 244 245} 15,color {1.0 0.0 0.0} 123,molvis Wireframe 65,showatoms 0 17,atomnos {45 46 47} 91,color {1.0 0.0 0.0} 42,bondstyle 1}

Descriptions
{descriptions {}}

Quild
{actions {} freezelabel Nothing autoadded {}}

ORCA
{}

Fde
{1,w .rframe.nb.bf.53.panel.scrolled.a1 1,xc implicit fderegs 1 1,regionlabel water 1,region 3 1,relax 0 1,density {Fit Density} freezelabel Nothing 1,basis 0}

Atom State
{{array ::Atom::tMass {Ce 139.905435 Cf 251.0 Pr 140.907648 B 11.009305 Ra 226.0 Ir 192.962923 Yb 173.938858 C 12.0 Pt 194.964774 Br 78.918337 Rb 84.911792 Pu 244.0 Db 262.0 F 18.998403 Re 186.955750 Cl 34.968852 Rf 261.0 Cm 247.0 H 1.007825 Rg 272.0 I 126.904468 Co 58.933199 Rh 102.905504 K 38.963706 La 138.906349 Sb 120.903822 Cr 51.849511 Cs 132.905447 N 14.003074 Sc 44.955910 O 15.994914 Rn 222.0 Xx 0.0 P 30.973761 Cu 62.929600 Se 79.916522 Sg 263.0 S 31.972070 Si 27.976926 U 238.050783 Ta 180.947996 Li 7.016004 Kr 83.911508 Tb 158.925343 V 50.943963 Ds 269.0 W 183.950932 Tc 98.0 Ru 101.904348 Sm 151.919729 Zn 63.929146 Md 258.0 Te 129.906222 Sn 119.902198 Y 88.905848 Fe 55.934941 Th 232.038049 Mg 23.985041 Zr 89.904702 Dy 163.929171 Ti 47.947947 Sr 87.905616 Lr 260.0 Er 165.930290 Na 22.989769 Es 252.0 Tl 204.974412 Ga 68.925581 Nb 92.906376 Lu 174.940768 Tm 168.934211 Eu 152.921227 Nd 141.907719 Fm 257.0 Gd 157.924101 Ne 19.992440 Mn 54.938049 Uub 277.0 Ge 73.921178 Mo 97.905406 Gh 0.0 Ni 57.935347 Fr 223.0 Mt 268.0 Uuh 280.0 Ac 227.0 No 259.0 He 4.002603 Np 237.0 Hf 179.946548 Hg 201.970625 Ag 106.905093 Uuo 280.0 Pa 231.035878 Uup 280.0 Pb 207.976636 Uuq 280.0 Ba 137.905242 Pd 105.903484 default 280.0 Uus 280.0 Al 26.981538 Uut 280.0 Am 243.0 Ho 164.930319 Be 9.012182 Bh 264.0 Os 191.961479 Hs 265.0 Bi 208.980384 Ar 39.962383 Ca 39.962591 As 74.921596 Bk 247.0 At 210.0 Pm 145.0 Xe 131.904154 Au 196.966551 Po 209.0 In 114.903879 Cd 113.903358}} {array ::Atom::tRadius {Ce 1.818 Cf 1.86 Pr 1.824 B 0.88 Ra 2.20 Ir 1.35 Yb 1.922 C 0.77 Pt 1.38 Br 1.14 Rb 2.44 Pu 1.59 Db 2.00 F 0.64 Re 1.37 Cl 0.99 Rf 2.00 Cm 1.74 H 0.30 Rg 2.00 I 1.33 Co 1.25 Rh 1.34 K 2.31 La 1.88 Sb 1.41 Cr 1.25 Cs 2.62 N 0.70 Sc 1.60 O 0.66 Rn 2.40 Xx 0.22 P 1.10 Cu 1.28 Se 1.17 Sg 2.00 S 1.04 Si 1.17 U 1.56 Ta 1.43 Li 1.52 Kr 1.97 Tb 1.773 V 1.31 Ds 2.00 W 1.37 Tc 1.35 Ru 1.33 Sm 1.804 Zn 1.33 Md 2.00 Te 1.37 Sn 1.62 Y 1.80 Fe 1.26 Th 1.79 Mg 1.60 Zr 1.57 Dy 1.781 Ti 1.46 Sr 2.15 Lr 2.00 Er 1.761 Na 1.86 Es 1.86 Tl 1.71 Ga 1.41 Nb 1.41 Lu 1.738 Tm 1.759 Eu 2.084 Nd 1.814 Fm 2.00 Gd 1.804 Ne 1.60 Mn 1.29 Uub 2.00 Ge 1.22 Mo 1.36 Gh 0.22 Ni 1.24 Fr 2.70 Mt 2.00 Uuh 2.00 Ac 2.00 No 2.00 He 0.99 Np 1.55 Hf 1.57 Hg 1.52 Ag 1.44 Uuo 2.00 Pa 1.63 Uup 2.00 Pb 1.75 Uuq 2.00 Ba 2.17 Pd 1.38 default 0.20 Uus 2.00 Al 1.43 Uut 2.00 Am 1.73 Ho 1.762 Be 1.12 Bh 2.00 Os 1.34 Hs 2.00 Bi 1.70 Ar 1.92 Ca 1.97 As 1.21 Bk 1.70 At 1.40 Pm 1.834 Xe 2.17 Au 1.44 Po 1.40 In 1.66 Cd 1.49}} {array ::Atom::tName {35 Br 36 Kr 37 Rb 38 Sr 39 Y 40 Zr 41 Nb 42 Mo 43 Tc 44 Ru 45 Rh 46 Pd 47 Ag 48 Cd 50 Sn 49 In 51 Sb 52 Te 53 I 54 Xe 55 Cs 56 Ba 57 La 58 Ce 60 Nd 59 Pr 61 Pm 62 Sm 63 Eu 64 Gd 65 Tb 66 Dy 67 Ho 68 Er 70 Yb 69 Tm 71 Lu 100 Fm 72 Hf 101 Md 73 Ta 102 Mo 74 W 103 Lr 75 Re 104 Rf 76 Os 105 Db 77 Ir 106 Sg 78 Pt 107 Bh 80 Hg 79 Au 108 Hs 81 Tl 10 Ne 110 Ds 109 Mt 82 Pb 11 Na 111 Rg 83 Bi 12 Mg 112 Uub 84 Po 13 Al 113 Uut 85 At 14 Si 114 Uuq 86 Rn 15 P 115 Uup 87 Fr 16 S 116 Uuh 88 Ra 0 Xx 17 Cl 117 Uus 90 Th 89 Ac 1 H 18 Ar 118 Uuo 91 Pa 2 He 19 K 20 Ca 92 U 3 Li 21 Sc 93 Np 4 Be 22 Ti 94 Pu 5 B 23 V 95 Am 6 C 24 Cr 96 Cm 7 N 25 Mn 97 Bk 8 O 26 Fe 98 Cf 9 F 27 Co 99 Es 28 Ni 29 Cu 30 Zn 31 Ga 32 Ge 33 As 34 Se}} {array ::Atom::tLonePairs {H 0 default 0 F 0 N 1 Cl 0 O 2 C 0}} {array ::Atom::tCharge {Ce 58 Cf 98 B 5 Pr 59 C 6 Ra 88 Yb 70 Ir 77 Pt 78 Rb 37 Br 35 Pu 94 F 9 Db 105 Cl 17 Re 75 Cm 96 H 1 Rf 104 Rg 111 I 53 Co 27 Rh 45 K 19 Cr 24 Sb 51 La 57 N 7 Sc 21 Cs 55 O 8 Se 34 Cu 29 Xx 0 P 15 Rn 86 Sg 106 S 16 Si 14 Li 3 U 92 Kr 36 Ta 73 V 23 Tb 65 Ds 110 Ru 44 Tc 43 W 74 Zn 30 Sm 62 Y 39 Sn 50 Te 52 Md 101 Fe 26 Th 90 Mg 12 Zr 40 Ti 22 Sr 38 Dy 66 Lr 103 Na 11 Er 68 Ga 31 Es 99 Tl 81 Nb 41 Tm 69 Lu 71 Nd 60 Eu 63 Mn 25 Ne 10 Gd 64 Fm 100 Ge 32 Uub 112 Mo 102 Ni 28 Fr 87 Mt 109 Uuh 116 Ac 89 He 2 Np 93 Hf 72 Hg 80 Ag 47 Pa 91 Uuo 118 Uup 115 Pb 82 Uuq 114 Ba 56 Pd 46 default 0 Uus 117 Al 13 Am 95 Uut 113 Be 4 Ho 67 Bh 107 Os 76 Ar 18 Bi 83 Hs 108 As 33 Ca 20 Bk 97 At 85 Xe 54 Pm 61 Au 79 Po 84 Cd 48 In 49}} {array ::Atom::tConnectors {Rn 0 C 4 Ne 0 Kr 0 default 10 F 1 Cl 1 H 1 He 0 Xe 0 N 4 O 4}} {array ::Atom::tColor {Ce pink Cf pink B pink Pr pink C #606060 Ra pink Yb pink Ir pink Pt pink Rb pink Br brown Pu pink F green Db pink Cl lightgreen Re pink Cm pink H white Rf pink Rg pink I purple Co pink Rh pink K pink Cr pink Sb pink La pink N blue Sc pink Cs pink O red Se pink Cu pink Xx #a5b5f7 P orange Rn pink Sg pink S yellow Si pink Li pink U pink Kr pink Ta pink V pink Tb pink Ds pink Ru pink Tc pink W pink Zn pink Sm pink Y pink Sn pink Te pink Md pink Fe pink Th pink Mg pink Zr pink Ti pink Sr pink Dy pink Lr pink Na pink Er pink Ga pink Es pink Tl pink Nb pink Tm pink Lu pink Nd pink Eu pink Mn pink Ne pink Gd pink Fm pink Ge pink Uub pink Mo pink Gh #a5b5f7 Ni pink Fr pink Mt pink Uuh pink Ac pink He pink Np pink Hf pink Hg pink Ag pink Pa pink Uuo pink Uup pink Pb pink Uuq pink Ba pink Pd pink default pink Uus pink Al pink Am pink Uut pink Be pink Ho pink Bh pink Os pink Ar pink Bi pink Hs pink As pink Ca pink Bk pink At pink Xe pink Pm pink Au pink Po pink Cd pink In pink}}}

VTKShowBondsToHidden
0