AMSinput version
2026.101260318

Number of atoms
0 12

Number of bonds
0 20

Atom data
0,0,1 0.0
0,0,2 0.0
0,0,3 0.0
0,0,bondlist {0 1 2 3 4 5 6 7}
0,0,conns 10
0,0,element Ti
0,0,imagebondlist {1 2}
0,0,no -1
0,0,property,AtomType Ti
0,0,property,SurfaceRadius 1.992
0,0,property,hidden 0
0,0,property,showatom 1
0,0,property,style {Balls And Sticks}
0,1,1 -2.294999999999999
0,1,2 -2.294999999999999
0,1,3 -1.48
0,1,bondlist {8 9 10 11 12 13 14 15}
0,1,conns 10
0,1,element Ti
0,1,imagebondlist {12 15}
0,1,no -1
0,1,property,AtomType Ti
0,1,property,SurfaceRadius 1.992
0,1,property,hidden 0
0,1,property,showatom 1
0,1,property,style {Balls And Sticks}
0,10,1 3.672
0,10,2 3.672
0,10,3 9.959999999999782
0,10,bondlist 18
0,10,conns 4
0,10,element O
0,10,imagebondlist 22
0,10,no 4
0,10,property,AtomType O
0,10,property,SurfaceRadius 1.517
0,10,property,hidden 0
0,10,property,showatom 1
0,10,property,style {Balls And Sticks}
0,11,1 0.9179999999999999
0,11,2 0.9179999999999999
0,11,3 9.959999999999782
0,11,bondlist {19 23}
0,11,conns 4
0,11,element O
0,11,imagebondlist {}
0,11,no 5
0,11,property,AtomType O
0,11,property,SurfaceRadius 1.517
0,11,property,hidden 0
0,11,property,showatom 1
0,11,property,style {Balls And Sticks}
0,12,1 2.295
0,12,2 2.295
0,12,3 7.000000000000002
0,12,bondlist {26 27 28 29 30 31}
0,12,conns 10
0,12,element Ti
0,12,imagebondlist {}
0,12,no 6
0,12,property,AtomType Ti
0,12,property,SurfaceRadius 1.992
0,12,property,hidden 0
0,12,property,showatom 1
0,12,property,style {Balls And Sticks}
0,13,1 2.038369473211787e-15
0,13,2 2.038369473211787e-15
0,13,3 5.52
0,13,bondlist {32 33 34 35}
0,13,conns 10
0,13,element Ti
0,13,imagebondlist {}
0,13,no 7
0,13,property,AtomType Ti
0,13,property,SurfaceRadius 1.992
0,13,property,hidden 0
0,13,property,showatom 1
0,13,property,style {Balls And Sticks}
0,14,1 1.377000000000001
0,14,2 3.213
0,14,3 5.52
0,14,bondlist 28
0,14,conns 4
0,14,element O
0,14,imagebondlist 32
0,14,no 8
0,14,property,AtomType O
0,14,property,SurfaceRadius 1.517
0,14,property,hidden 0
0,14,property,showatom 1
0,14,property,style {Balls And Sticks}
0,15,1 3.213
0,15,2 1.377000000000001
0,15,3 5.52
0,15,bondlist 29
0,15,conns 4
0,15,element O
0,15,imagebondlist 33
0,15,no 9
0,15,property,AtomType O
0,15,property,SurfaceRadius 1.517
0,15,property,hidden 0
0,15,property,showatom 1
0,15,property,style {Balls And Sticks}
0,16,1 3.672
0,16,2 3.672
0,16,3 7.000000000000002
0,16,bondlist 30
0,16,conns 4
0,16,element O
0,16,imagebondlist {24 34}
0,16,no 10
0,16,property,AtomType O
0,16,property,SurfaceRadius 1.517
0,16,property,hidden 0
0,16,property,showatom 1
0,16,property,style {Balls And Sticks}
0,17,1 0.9179999999999999
0,17,2 0.9179999999999999
0,17,3 7.000000000000002
0,17,bondlist {25 31 35}
0,17,conns 4
0,17,element O
0,17,imagebondlist {}
0,17,no 11
0,17,property,AtomType O
0,17,property,SurfaceRadius 1.517
0,17,property,hidden 0
0,17,property,showatom 1
0,17,property,style {Balls And Sticks}
0,2,1 -0.9179999999999993
0,2,2 0.9180000000000001
0,2,3 -1.48
0,2,bondlist 3
0,2,conns 4
0,2,element O
0,2,imagebondlist {4 8}
0,2,no -1
0,2,property,AtomType O
0,2,property,SurfaceRadius 1.517
0,2,property,hidden 0
0,2,property,showatom 1
0,2,property,style {Balls And Sticks}
0,3,1 0.9180000000000001
0,3,2 -0.9179999999999993
0,3,3 -1.48
0,3,bondlist 5
0,3,conns 4
0,3,element O
0,3,imagebondlist {6 9}
0,3,no -1
0,3,property,AtomType O
0,3,property,SurfaceRadius 1.517
0,3,property,hidden 0
0,3,property,showatom 1
0,3,property,style {Balls And Sticks}
0,4,1 1.377
0,4,2 1.377
0,4,3 0.0
0,4,bondlist 0
0,4,conns 4
0,4,element O
0,4,imagebondlist {10 13}
0,4,no -1
0,4,property,AtomType O
0,4,property,SurfaceRadius 1.517
0,4,property,hidden 0
0,4,property,showatom 1
0,4,property,style {Balls And Sticks}
0,5,1 -1.377
0,5,2 -1.377
0,5,3 0.0
0,5,bondlist {7 14}
0,5,conns 4
0,5,element O
0,5,imagebondlist 11
0,5,no -1
0,5,property,AtomType O
0,5,property,SurfaceRadius 1.517
0,5,property,hidden 0
0,5,property,showatom 1
0,5,property,style {Balls And Sticks}
0,6,1 2.295
0,6,2 2.295
0,6,3 9.959999999999782
0,6,bondlist {16 17 18 19}
0,6,conns 10
0,6,element Ti
0,6,imagebondlist {}
0,6,no 0
0,6,property,AtomType Ti
0,6,property,SurfaceRadius 1.992
0,6,property,hidden 0
0,6,property,showatom 1
0,6,property,style {Balls And Sticks}
0,7,1 1.019184736605894e-15
0,7,2 1.019184736605894e-15
0,7,3 8.480000000000002
0,7,bondlist {20 21 22 23 24 25}
0,7,conns 10
0,7,element Ti
0,7,imagebondlist {}
0,7,no 1
0,7,property,AtomType Ti
0,7,property,SurfaceRadius 1.992
0,7,property,hidden 0
0,7,property,showatom 1
0,7,property,style {Balls And Sticks}
0,8,1 1.377000000000001
0,8,2 3.213
0,8,3 8.480000000000002
0,8,bondlist {16 26}
0,8,conns 4
0,8,element O
0,8,imagebondlist 20
0,8,no 2
0,8,property,AtomType O
0,8,property,SurfaceRadius 1.517
0,8,property,hidden 0
0,8,property,showatom 1
0,8,property,style {Balls And Sticks}
0,9,1 3.213
0,9,2 1.377000000000001
0,9,3 8.480000000000002
0,9,bondlist {17 27}
0,9,conns 4
0,9,element O
0,9,imagebondlist 21
0,9,no 3
0,9,property,AtomType O
0,9,property,SurfaceRadius 1.517
0,9,property,hidden 0
0,9,property,showatom 1
0,9,property,style {Balls And Sticks}
0,atom-properties {SurfaceRadius conns showatom}
DUMMYELEMENT {}

Bond data
0,0,1 0
0,0,2 4
0,0,no -1
0,0,order 1.0
0,0,property,bondstyle 2
0,1,1 0
0,1,2 {0/0 0 -1}
0,1,no -1
0,1,order 1.0
0,1,property,bondstyle 2
0,10,1 1
0,10,2 {4/-1 -1 -1}
0,10,no -1
0,10,order 1.0
0,10,property,bondstyle 2
0,11,1 1
0,11,2 {5/0 0 -1}
0,11,no -1
0,11,order 1.0
0,11,property,bondstyle 2
0,12,1 1
0,12,2 {1/0 0 -1}
0,12,no -1
0,12,order 1.0
0,12,property,bondstyle 2
0,13,1 1
0,13,2 {4/-1 -1 0}
0,13,no -1
0,13,order 1.0
0,13,property,bondstyle 2
0,14,1 1
0,14,2 5
0,14,no -1
0,14,order 1.0
0,14,property,bondstyle 2
0,15,1 1
0,15,2 {1/0 0 1}
0,15,no -1
0,15,order 1.0
0,15,property,bondstyle 2
0,16,1 6
0,16,2 8
0,16,no 0
0,16,order 1.0
0,16,property,bondstyle 2
0,17,1 6
0,17,2 9
0,17,no 1
0,17,order 1.0
0,17,property,bondstyle 2
0,18,1 6
0,18,2 10
0,18,no 2
0,18,order 1.0
0,18,property,bondstyle 2
0,19,1 6
0,19,2 11
0,19,no 3
0,19,order 1.0
0,19,property,bondstyle 2
0,2,1 0
0,2,2 {0/0 0 1}
0,2,no -1
0,2,order 1.0
0,2,property,bondstyle 2
0,20,1 7
0,20,2 {8/0 -1 0}
0,20,no 4
0,20,order 1.0
0,20,property,bondstyle 2
0,21,1 7
0,21,2 {9/-1 0 0}
0,21,no 5
0,21,order 1.0
0,21,property,bondstyle 2
0,22,1 7
0,22,2 {10/-1 -1 0}
0,22,no 6
0,22,order 1.0
0,22,property,bondstyle 2
0,23,1 7
0,23,2 11
0,23,no 7
0,23,order 1.0
0,23,property,bondstyle 2
0,24,1 7
0,24,2 {16/-1 -1 0}
0,24,no 8
0,24,order 1.0
0,24,property,bondstyle 2
0,25,1 7
0,25,2 17
0,25,no 9
0,25,order 1.0
0,25,property,bondstyle 2
0,26,1 8
0,26,2 12
0,26,no 10
0,26,order 1.0
0,26,property,bondstyle 2
0,27,1 9
0,27,2 12
0,27,no 11
0,27,order 1.0
0,27,property,bondstyle 2
0,28,1 12
0,28,2 14
0,28,no 12
0,28,order 1.0
0,28,property,bondstyle 2
0,29,1 12
0,29,2 15
0,29,no 13
0,29,order 1.0
0,29,property,bondstyle 2
0,3,1 0
0,3,2 2
0,3,no -1
0,3,order 1.0
0,3,property,bondstyle 2
0,30,1 12
0,30,2 16
0,30,no 14
0,30,order 1.0
0,30,property,bondstyle 2
0,31,1 12
0,31,2 17
0,31,no 15
0,31,order 1.0
0,31,property,bondstyle 2
0,32,1 13
0,32,2 {14/0 -1 0}
0,32,no 16
0,32,order 1.0
0,32,property,bondstyle 2
0,33,1 13
0,33,2 {15/-1 0 0}
0,33,no 17
0,33,order 1.0
0,33,property,bondstyle 2
0,34,1 13
0,34,2 {16/-1 -1 0}
0,34,no 18
0,34,order 1.0
0,34,property,bondstyle 2
0,35,1 13
0,35,2 17
0,35,no 19
0,35,order 1.0
0,35,property,bondstyle 2
0,36,1 {0/0 0 1}
0,36,2 0
0,36,order 1.0
0,36,property,bondstyle 2
0,37,1 {0/0 0 -1}
0,37,2 0
0,37,order 1.0
0,37,property,bondstyle 2
0,38,1 {0/0 0 -1}
0,38,2 2
0,38,order 1.0
0,38,property,bondstyle 2
0,39,1 {0/0 0 -1}
0,39,2 3
0,39,order 1.0
0,39,property,bondstyle 2
0,4,1 0
0,4,2 {2/0 0 1}
0,4,no -1
0,4,order 1.0
0,4,property,bondstyle 2
0,40,1 {1/0 1 0}
0,40,2 2
0,40,order 1.0
0,40,property,bondstyle 2
0,41,1 {1/1 0 0}
0,41,2 3
0,41,order 1.0
0,41,property,bondstyle 2
0,42,1 {1/1 1 1}
0,42,2 4
0,42,order 1.0
0,42,property,bondstyle 2
0,43,1 {1/0 0 1}
0,43,2 5
0,43,order 1.0
0,43,property,bondstyle 2
0,44,1 {1/0 0 1}
0,44,2 1
0,44,order 1.0
0,44,property,bondstyle 2
0,45,1 {1/1 1 0}
0,45,2 4
0,45,order 1.0
0,45,property,bondstyle 2
0,46,1 {1/0 0 -1}
0,46,2 1
0,46,order 1.0
0,46,property,bondstyle 2
0,47,1 {7/0 1 0}
0,47,2 8
0,47,order 1.0
0,47,property,bondstyle 2
0,48,1 {7/1 0 0}
0,48,2 9
0,48,order 1.0
0,48,property,bondstyle 2
0,49,1 {7/1 1 0}
0,49,2 10
0,49,order 1.0
0,49,property,bondstyle 2
0,5,1 0
0,5,2 3
0,5,no -1
0,5,order 1.0
0,5,property,bondstyle 2
0,50,1 {7/1 1 0}
0,50,2 16
0,50,order 1.0
0,50,property,bondstyle 2
0,51,1 {13/0 1 0}
0,51,2 14
0,51,order 1.0
0,51,property,bondstyle 2
0,52,1 {13/1 0 0}
0,52,2 15
0,52,order 1.0
0,52,property,bondstyle 2
0,53,1 {13/1 1 0}
0,53,2 16
0,53,order 1.0
0,53,property,bondstyle 2
0,6,1 0
0,6,2 {3/0 0 1}
0,6,no -1
0,6,order 1.0
0,6,property,bondstyle 2
0,7,1 0
0,7,2 5
0,7,no -1
0,7,order 1.0
0,7,property,bondstyle 2
0,8,1 1
0,8,2 {2/0 -1 0}
0,8,no -1
0,8,order 1.0
0,8,property,bondstyle 2
0,9,1 1
0,9,2 {3/-1 0 0}
0,9,no -1
0,9,order 1.0
0,9,property,bondstyle 2
DUMMYELEMENT {}

Number of atomIDs
0 18

Number of bondIDs
0 36

Atom IDs
0,0 6
0,1 7
0,10 16
0,11 17
0,12 0
0,13 1
0,14 2
0,15 3
0,16 4
0,17 5
0,2 8
0,3 9
0,4 10
0,5 11
0,6 12
0,7 13
0,8 14
0,9 15
DUMMYELEMENT {}

Bond IDs
0,0 16
0,1 17
0,10 26
0,11 27
0,12 28
0,13 29
0,14 30
0,15 31
0,16 32
0,17 33
0,18 34
0,19 35
0,2 18
0,20 0
0,21 1
0,22 36
0,23 2
0,24 37
0,25 3
0,26 4
0,27 38
0,28 5
0,29 6
0,3 19
0,30 39
0,31 7
0,32 8
0,33 40
0,34 9
0,35 41
0,36 10
0,37 42
0,38 11
0,39 43
0,4 20
0,40 12
0,41 44
0,42 13
0,43 45
0,44 14
0,45 15
0,46 46
0,47 47
0,48 48
0,49 49
0,5 21
0,50 50
0,51 51
0,52 52
0,53 53
0,6 22
0,7 23
0,8 24
0,9 25
DUMMYELEMENT {}

Solvent method
0 Allinger

Lattice data
0,1,1 4.59
0,1,2 0.0
0,1,3 0.0
0,2,1 0.0
0,2,2 4.59
0,2,3 0.0
0,3,1 0.0
0,3,2 0.0
0,3,3 14.0
0,n 3

UserLattice
0 1

Me
0

Dialog values
0,ams.system.charge 0.0
Pdb::pdbfile {}
Pdb::solvent None
Pdb::solventbox Sphere
Pdb::solventsize +6.0
Untitled,charge 0.0
acerxn.activeatomscomment {0 atoms}
acerxn.engine ForceField
acerxn.fragments {}
acerxn.frozenbondscomment {0 bonds}
acerxn.intermediategeneration.amsoptions.keepamsfiles 0
acerxn.intermediategeneration.amsoptions.keepamsrunning 1
acerxn.intermediategeneration.formbondswithinfragment 0
acerxn.product {}
acerxn.reactant {}
acerxn.reactionfragments {}
acerxn.reactiveatoms {}
acerxn.runinfo.minnumberofshortestpathswritten 5
acerxn.runinfo.restartdir {}
acerxn.runinfo.steps All
adf.a1fit 10.0
adf.adddiffusefit 0
adf.allpoints 0
adf.aromaticity 0
adf.aromaticity.maxring {}
adf.atomicchargestypeforams Mulliken
adf.basis.core Large
adf.basis.createoutput 0
adf.basis.fittype Auto
adf.basis.type DZ
adf.bondorders.calculate 0
adf.bondorders.printall 0
adf.bondorders.printtolerance 0.2
adf.bondorders.typeforams Nalewajski-Mrozek-3
adf.cdft.constraints {}
adf.cdft.constraintsframe {}
adf.cdft.constraintype Charge
adf.cdft.gst21 {}
adf.cdft.initialmultipliers {}
adf.cdft.maxiter 200
adf.cdft.metric 0
adf.cdft.poptype YukawaLike
adf.cdft.stepsize 0.5
adf.cdft.threshold 1e-10
adf.cm5 0
adf.conceptualdft.analysislevel Normal
adf.conceptualdft.atomstodo {}
adf.conceptualdft.domains.border 7.0
adf.conceptualdft.domains.display 0.005
adf.conceptualdft.domains.enabled 0
adf.conceptualdft.domains.ensemble Canonical
adf.conceptualdft.domains.radius 0.0
adf.conceptualdft.domains.spacing 0.1
adf.conceptualdft.domains.threshold 0.001
adf.conceptualdft.electronegativity 0
adf.conceptualdft.enabled 0
adf.dependency.bas 0.0001
adf.dependency.enabled 0
adf.dependency.fit 1e-10
adf.esp-chelpg 0
adf.esp-resp 0
adf.etsnocv.ekmin 2.0
adf.etsnocv.enocv 0.05
adf.etsnocv.rhokmin 0.01
adf.etsnocv.tvanalysis 0
adf.etsnocv.type None
adf.excitations.cdspectrum 0
adf.excitations.descriptors 0
adf.excitations.esestdm 0
adf.excitations.fullkernel 0
adf.excitations.hda 0
adf.excitations.hda_cutoff 10000000.0
adf.excitations.lowest 10
adf.excitations.nto 0
adf.excitations.rokstddft 0
adf.excitations.rokstddfttype.calculate SS
adf.excitations.rokstddfttype.sdtype QSD-TDA
adf.excitations.rokstddfttype.sstype S-TDA
adf.excitations.rokstddfttype.sutype SF-TDA
adf.excitations.select {}
adf.excitations.sfoanalysis 0
adf.excitations.velocity 0
adf.excitations.xas 0
adf.excitontransfer.blockkey 0
adf.excitontransfer.filteredcouplings.maxenergy 10.0
adf.excitontransfer.filteredcouplings.maxenergydiff 0.5
adf.excitontransfer.filteredcouplings.mincoupling 0.1
adf.excitontransfer.filteredcouplings.minenergy 0.0
adf.excitontransfer.fullrun 0
adf.excitontransfer.localcouplingsonly 0
adf.excitontransfer.localize {Occupied Only}
adf.excitontransfer.output {All Couplings}
adf.excitontransfer.secondorder 0
adf.extendedpopan 0
adf.focdft.blockkey 0
adf.focdft.electrontransfer.blockkey 0
adf.focdft.electrontransfer.frame {}
adf.focdft.electrontransfer.offdiagonalhf 0
adf.focdft.electrontransfer.offdiagonalhfvalue 1.0
adf.focdft.frame {}
adf.fragments.frame {}
adf.fragmetaggatoten 0
adf.fragoccupations {}
adf.frame.modstartpot {}
adf.frame.spinocc {}
adf.fullfock 0
adf.gpu.enabled 0
adf.gpu.usedevices {}
adf.gui.integration Auto
adf.gw.converge.density {1e-08 1e-05}
adf.gw.converge.density-0 1e-08
adf.gw.converge.density-1 1e-05
adf.gw.converge.homo 0.003
adf.gw.diis 10
adf.gw.enabled 0
adf.gw.linearmixing {{}}
adf.gw.linearmixing-0 {}
adf.gw.niterations 10
adf.gw.niterations-0 10
adf.gw.nstates 5
adf.gw.printallsolutions 0
adf.gw.qphamiltonian KSF2
adf.gw.selfconsistency G0W0
adf.gw.selfenergy GW
adf.hyperpol None
adf.hyperpol.2np1 Yes
adf.hyperpol.freq1 0.0
adf.hyperpol.freq2 0.0
adf.hyperpol.freq3 0.0
adf.hyperpol.freqev1 {}
adf.hyperpol.freqev2 {}
adf.hyperpol.freqev3 {}
adf.hyperpol.lifetime {}
adf.iqa.atomstodo {}
adf.iqa.enabled 0
adf.iqa.print normal
adf.mbpt.fitsetquality Auto
adf.mbpt.formalism Auto
adf.mbpt.ntime {}
adf.mbpt.sigmafunctionalparametrization S1re
adf.modifystartpotential.ids {}
adf.nuclearmodel {Point Charge}
adf.occinfofile {}
adf.occupations.integeraufbau 0
adf.occupations.optimizespin {}
adf.occupations.optimizespinrounded 1
adf.poltddft.analysis 0
adf.poltddft.cutoff 4.0
adf.poltddft.enabled 0
adf.poltddft.frqbeg {}
adf.poltddft.frqend {}
adf.poltddft.hda_fitted 0
adf.poltddft.irrep {}
adf.poltddft.kgrid 9.0
adf.poltddft.lambda 1.0
adf.poltddft.lifetime 0.1
adf.poltddft.nfreq 100
adf.poltddft.ngrid 180
adf.poltddft.regionanalysis 0
adf.poltddft.velocity 0
adf.print.etsnocv 0
adf.print.nocvhirshfeld 0
adf.print.somatrix 0
adf.propertiesonlyjob {}
adf.qmfq.fderesp 0
adf.qmfq.forcefield FQ
adf.qmfq.molcharge 0.0
adf.qtaim.analysislevel Normal
adf.qtaim.atomstodo {}
adf.qtaim.enabled 0
adf.qtaim.source 0
adf.qtaim.spacing 0.5
adf.qtens 0
adf.quality Normal
adf.relativity.formalism ZORA
adf.relativity.level Scalar
adf.relativity.spinorbitmagnetization {Collinear Z}
adf.response.frequencies.max 0.0
adf.response.frequencies.min 0.0
adf.response.frequencies.nvals 1
adf.restart.noorb 0
adf.restart.noscf 0
adf.restart.nosmear 0
adf.restart.spinflip {}
adf.rihartreefock.dependencythreshold 0.001
adf.rihartreefock.fitsetquality Auto
adf.rihartreefock.quality Auto
adf.rism.3dclosure KH
adf.rism.outlistf 0
adf.rism.solute.boxgridx {}
adf.rism.solute.boxgridy {}
adf.rism.solute.boxgridz {}
adf.rism.solute.boxsizex {}
adf.rism.solute.boxsizey {}
adf.rism.solute.boxsizez {}
adf.rism.solvent None
adf.rism.uca {}
adf.rism.ucb {}
adf.rose.additional_virtuals_cutoff 2.0
adf.rose.exponent {}
adf.rose.frag_threshold 10.0
adf.rose.fragmentfile {}
adf.rose.mode None
adf.rose.version {Not Set}
adf.scf.accelerationmethod ADIIS
adf.scf.converge.scfcnv {}
adf.scf.converge.sconv2 {}
adf.scf.diis.bfac 0.0
adf.scf.diis.cx 5.0
adf.scf.diis.cxx 25.0
adf.scf.diis.cyc 5
adf.scf.diis.n 10
adf.scf.diis.ok 0.5
adf.scf.iterations 300
adf.scf.lshift 0.0
adf.scf.mixing 0.2
adf.scf.oldscf 0
adf.scf.roscf.alpha {0.5 0.5 0.5}
adf.scf.roscf.alpha-0 0.5
adf.scf.roscf.alpha-1 0.5
adf.scf.roscf.alpha-2 0.5
adf.scf.roscf.blockkey 0
adf.sftddft 0
adf.somcd 0
adf.sopert.gscorr 1
adf.spinorbitmagnetization.strength 0.2
adf.spinpolarization 0.0
adf.symmetry AUTO
adf.symmetrytolerance 1e-07
adf.tda 0
adf.title {*** (NO TITLE) ***}
adf.totalenergy 0
adf.transferintegrals 0
adf.unrestricted 0
adf.vectorlength {}
adf.xc.rpa None
adf.xes.allxesmoments 0
adf.xes.allxesquadrupole 0
adf.xes.corehole {}
adf.xes.enabled 0
adf.zlmfit.quality Auto
allow.0_badscf 0
allow.1_closeatoms 0
allow.2_relgeo 0
allow.3_smallblocks 0
allow.4_xc 0
allow.fractional 0
allow.poshomo 0
ams.elastictensor.convergencequality Good
ams.elastictensor.strainstepsize 0.001
ams.engineaddons.d3dispersion.a1 {}
ams.engineaddons.d3dispersion.a2 {}
ams.engineaddons.d3dispersion.damping BJ
ams.engineaddons.d3dispersion.enabled 0
ams.engineaddons.d3dispersion.functional PBE
ams.engineaddons.d3dispersion.s6 {}
ams.engineaddons.d3dispersion.s8 {}
ams.engineaddons.d3dispersion.sr6 {}
ams.engineaddons.d4dispersion.a1 {}
ams.engineaddons.d4dispersion.a2 {}
ams.engineaddons.d4dispersion.enabled 0
ams.engineaddons.d4dispersion.functional PBE
ams.engineaddons.d4dispersion.s6 {}
ams.engineaddons.d4dispersion.s8 {}
ams.engineaddons.d4dispersion.s9 {}
ams.engineaddons.d4dispersion.verbosity Silent
ams.engineaddons.externalstress.stresstensorvoigt {}
ams.engineaddons.pressure 0.0
ams.engineaddons.repulsion.enabled 0
ams.engineaddons.repulsion.epsilon 0.01
ams.engineaddons.repulsion.sigma 0.55
ams.engineaddons.repulsion.skinlength 2.0
ams.engineaddons.wallpotential.enabled 0
ams.engineaddons.wallpotential.gradient 10.0
ams.engineaddons.wallpotential.prefactor 0.01
ams.engineaddons.wallpotential.radius 30.0
ams.enginerestart {}
ams.eon.energylandscape {}
ams.gcmc.accessiblevolume 0.0
ams.gcmc.ensemble Mu-VT
ams.gcmc.iterations {}
ams.gcmc.maxdistance 3.0
ams.gcmc.mindistance 0.3
ams.gcmc.nonaccessiblevolume 0.0
ams.gcmc.numattempts 1000
ams.gcmc.pressure 0.0
ams.gcmc.restart {}
ams.gcmc.temperature 300.0
ams.gcmc.usegcprefactor 1
ams.gcmc.volumeoption Free
ams.geometryoptimization.convergence.energy 1e-05
ams.geometryoptimization.convergence.gradients 0.001
ams.geometryoptimization.convergence.quality Custom
ams.geometryoptimization.convergence.step 0.01
ams.geometryoptimization.convergence.stressenergyperatom 0.0005
ams.geometryoptimization.coordinatetype Auto
ams.geometryoptimization.initialhessian.file {}
ams.geometryoptimization.initialhessian.type Auto
ams.geometryoptimization.maxiterations {}
ams.geometryoptimization.maxrestarts 0
ams.geometryoptimization.method Auto
ams.geometryoptimization.optimizelattice 0
ams.geometryoptimization.restartdisplacement 0.05
ams.irc.convergence.gradients 0.001
ams.irc.convergence.step 0.001
ams.irc.coordinatetype Cartesian
ams.irc.direction Both
ams.irc.initialhessian.file {}
ams.irc.initialhessian.type Calculate
ams.irc.keepconvergedresults 1
ams.irc.maxircsteps {}
ams.irc.maxiterations 300
ams.irc.maxpoints 100
ams.irc.minenergyprofile 0
ams.irc.restart.file {}
ams.irc.restart.redobackward 0
ams.irc.restart.redoforward 0
ams.irc.step 0.2
ams.loadengine {}
ams.loadsystem.file {}
ams.loadsystem.section Molecule
ams.moleculardynamics.barostat.constantvolume 0
ams.moleculardynamics.barostat.duration {}
ams.moleculardynamics.barostat.equal None
ams.moleculardynamics.barostat.pressure {}
ams.moleculardynamics.barostat.scale XYZ
ams.moleculardynamics.barostat.tau {}
ams.moleculardynamics.barostat.type None
ams.moleculardynamics.binlog.dipolemoment 0
ams.moleculardynamics.binlog.pressuretensor 0
ams.moleculardynamics.binlog.time 0
ams.moleculardynamics.calcpressure 0
ams.moleculardynamics.checkpoint.frequency 1000
ams.moleculardynamics.cosineshear.acceleration 5e-06
ams.moleculardynamics.cosineshear.enabled 0
ams.moleculardynamics.cosineshear.flowdirection {1.0 0.0 0.0}
ams.moleculardynamics.cosineshear.flowdirection-0 1.0
ams.moleculardynamics.cosineshear.flowdirection-1 0.0
ams.moleculardynamics.cosineshear.flowdirection-2 0.0
ams.moleculardynamics.cosineshear.profileaxis Z
ams.moleculardynamics.crestmtd.addenergy 0
ams.moleculardynamics.crestmtd.blockkey 0
ams.moleculardynamics.crestmtd.gaussianscaling.scalegaussians 1
ams.moleculardynamics.crestmtd.gaussianscaling.scalingslope 0.03
ams.moleculardynamics.crestmtd.height {}
ams.moleculardynamics.crestmtd.ngaussiansmax {}
ams.moleculardynamics.crestmtd.nsteps {}
ams.moleculardynamics.crestmtd.region {}
ams.moleculardynamics.crestmtd.restartfile {}
ams.moleculardynamics.crestmtd.width {}
ams.moleculardynamics.initialvelocities.file {}
ams.moleculardynamics.initialvelocities.temperature {}
ams.moleculardynamics.initialvelocities.type Random
ams.moleculardynamics.nsteps 1000
ams.moleculardynamics.plumed.input {}
ams.moleculardynamics.preserve.angularmomentum 1
ams.moleculardynamics.preserve.centerofmass 0
ams.moleculardynamics.preserve.momentum 1
ams.moleculardynamics.reactionboost.bondbreakingrestraints.erf.forceconstant 0.5
ams.moleculardynamics.reactionboost.bondbreakingrestraints.erf.maxforce 0.05
ams.moleculardynamics.reactionboost.bondbreakingrestraints.gaussianwell.sigma 1.0
ams.moleculardynamics.reactionboost.bondbreakingrestraints.gaussianwell.welldepth 1.0
ams.moleculardynamics.reactionboost.bondbreakingrestraints.harmonic.forceconstant 0.5
ams.moleculardynamics.reactionboost.bondbreakingrestraints.hyperbolic.forceconstant 0.5
ams.moleculardynamics.reactionboost.bondbreakingrestraints.hyperbolic.maxforce 0.05
ams.moleculardynamics.reactionboost.bondbreakingrestraints.taper.enabled 0
ams.moleculardynamics.reactionboost.bondbreakingrestraints.taper.maxdistance 0.0
ams.moleculardynamics.reactionboost.bondbreakingrestraints.taper.mindistance 0.0
ams.moleculardynamics.reactionboost.bondbreakingrestraints.type Erf
ams.moleculardynamics.reactionboost.bondedrestraints.harmonic.forceconstant 0.5
ams.moleculardynamics.reactionboost.bondedrestraints.type None
ams.moleculardynamics.reactionboost.bondmakingrestraints.erf.forceconstant 0.5
ams.moleculardynamics.reactionboost.bondmakingrestraints.erf.maxforce 0.05
ams.moleculardynamics.reactionboost.bondmakingrestraints.gaussianwell.sigma 1.0
ams.moleculardynamics.reactionboost.bondmakingrestraints.gaussianwell.welldepth 1.0
ams.moleculardynamics.reactionboost.bondmakingrestraints.harmonic.forceconstant 0.5
ams.moleculardynamics.reactionboost.bondmakingrestraints.hyperbolic.forceconstant 0.5
ams.moleculardynamics.reactionboost.bondmakingrestraints.hyperbolic.maxforce 0.05
ams.moleculardynamics.reactionboost.bondmakingrestraints.type Erf
ams.moleculardynamics.reactionboost.change {Target Coordinate}
ams.moleculardynamics.reactionboost.initialfraction 0.0
ams.moleculardynamics.reactionboost.interequilibrationsteps 0
ams.moleculardynamics.reactionboost.minbondchange 1.0
ams.moleculardynamics.reactionboost.minbondstrength 0.5
ams.moleculardynamics.reactionboost.nonbondedrestraints.exponential.epsilon 1.0
ams.moleculardynamics.reactionboost.nonbondedrestraints.exponential.sigma 1.0
ams.moleculardynamics.reactionboost.nonbondedrestraints.type None
ams.moleculardynamics.reactionboost.nsteps 500
ams.moleculardynamics.reactionboost.preequilibrationsteps 0
ams.moleculardynamics.reactionboost.region {}
ams.moleculardynamics.reactionboost.rmsdrestraint {}
ams.moleculardynamics.reactionboost.rmsdrestraint.erf.forceconstant 0.5
ams.moleculardynamics.reactionboost.rmsdrestraint.erf.maxforce 0.05
ams.moleculardynamics.reactionboost.rmsdrestraint.gaussianwell.sigma 1.0
ams.moleculardynamics.reactionboost.rmsdrestraint.gaussianwell.welldepth 1.0
ams.moleculardynamics.reactionboost.rmsdrestraint.harmonic.forceconstant 0.5
ams.moleculardynamics.reactionboost.rmsdrestraint.hyperbolic.forceconstant 0.5
ams.moleculardynamics.reactionboost.rmsdrestraint.hyperbolic.maxforce 0.05
ams.moleculardynamics.reactionboost.rmsdrestraint.type None
ams.moleculardynamics.reactionboost.targetsystem {}
ams.moleculardynamics.reactionboost.type None
ams.moleculardynamics.replicaexchange.nreplicas 1
ams.moleculardynamics.replicaexchange.swapfrequency 100
ams.moleculardynamics.replicaexchange.temperaturefactors {}
ams.moleculardynamics.replicaexchange.temperatures {}
ams.moleculardynamics.restart {}
ams.moleculardynamics.shake.all {}
ams.moleculardynamics.shake.converger2 1e-08
ams.moleculardynamics.shake.convergerv 1e-08
ams.moleculardynamics.shake.iterations 100
ams.moleculardynamics.shake.shakeinitialcoordinates 1
ams.moleculardynamics.timestep 0.25
ams.moleculardynamics.trajectory.engineresultsfreq 0
ams.moleculardynamics.trajectory.samplingfreq 100
ams.moleculardynamics.trajectory.tprofilegridpoints 0
ams.moleculardynamics.trajectory.writebonds 1
ams.moleculardynamics.trajectory.writecharges 1
ams.moleculardynamics.trajectory.writeenginegradients 0
ams.moleculardynamics.trajectory.writemolecules 1
ams.moleculardynamics.trajectory.writevelocities 1
ams.molecules.adsorptionsupportregion {}
ams.neb.climbing 1
ams.neb.climbingthreshold 0.0
ams.neb.images 8
ams.neb.intermediates {}
ams.neb.interpolateinternal 1
ams.neb.interpolateshortest 1
ams.neb.iterations {}
ams.neb.jacobian {}
ams.neb.loadpath.file {}
ams.neb.loadpath.geometries {}
ams.neb.loadpath.points {}
ams.neb.mapatomstocell 1
ams.neb.mol.final -1
ams.neb.mol.initial -1
ams.neb.oldtangent 0
ams.neb.optimizeends 1
ams.neb.optimizelattice 0
ams.neb.preoptimizewithidpp 0
ams.neb.reoptimizeends 0
ams.neb.restart {}
ams.neb.skewness 1.0
ams.neb.spring 1.0
ams.normalmodes.blockdisplacements.angulardisplacement 0.5
ams.normalmodes.blockdisplacements.blockregion {}
ams.normalmodes.blockdisplacements.radialdisplacement 0.005
ams.normalmodes.displacements Cartesian
ams.normalmodes.hessian Auto
ams.normalmodes.rescanfreqrange {-10000000.0 10.0}
ams.normalmodes.rescanfreqrange-0 -10000000.0
ams.normalmodes.rescanfreqrange-1 10.0
ams.normalmodes.rescanmodes 1
ams.normalmodes.symmetricdisplacements.type All
ams.numericaldifferentiation.nuclearstepsize 0.005
ams.numericaldifferentiation.strainstepsize 0.001
ams.numericalphonons.automaticbzpath 1
ams.numericalphonons.bzpath.path {}
ams.numericalphonons.interpolation 100
ams.numericalphonons.stepsize 0.04
ams.pesexploration.basinhopping.displaceatomsinregion {}
ams.pesexploration.basinhopping.displacement 0.5
ams.pesexploration.basinhopping.pushapartdistance 0.4
ams.pesexploration.basinhopping.steps 20
ams.pesexploration.bindingsites.calculate 0
ams.pesexploration.bindingsites.distancedifference -1.0
ams.pesexploration.calculatefragments 0
ams.pesexploration.dynamicseedstates 1
ams.pesexploration.job {Not Set}
ams.pesexploration.loadenergylandscape.path {}
ams.pesexploration.numexpeditions 1
ams.pesexploration.numexplorers 1
ams.pesexploration.optimizer.convergedforce 0.005
ams.pesexploration.optimizer.maxiterations 400
ams.pesexploration.optimizer.method CG
ams.pesexploration.saddlesearch.displaceatomsinregion {}
ams.pesexploration.saddlesearch.displacemagnitude 0.1
ams.pesexploration.saddlesearch.maxenergy 20.0
ams.pesexploration.saddlesearch.maxiterations 400
ams.pesexploration.saddlesearch.minmodemethod dimer
ams.pesexploration.statesalignment.distancedifference -1.0
ams.pesexploration.statesalignment.referenceregion {}
ams.pesexploration.structurecomparison.distancedifference 0.1
ams.pesexploration.structurecomparison.energydifference 0.1
ams.pesexploration.structurecomparison.indistinguishableatoms 1
ams.pesexploration.structurecomparison.neighborcutoff {}
ams.pesexploration.structurecomparison.removetranslation Auto
ams.pesexploration.temperature 298.15
ams.pesexploration.writehistory Converged
ams.pesscan.calcpropertiesatpespoints 0
ams.pesscan.optimize 1
ams.phonons.bandstructure 1
ams.phonons.dos 1
ams.phonons.method Auto
ams.pregime {}
ams.properties.bondorders 0
ams.properties.elastictensor 0
ams.properties.gradients 0
ams.properties.normalmodes 0
ams.properties.pespointcharacter 0
ams.properties.phonons 0
ams.properties.raman 0
ams.properties.selectedregionforhessian {}
ams.properties.stresstensor 0
ams.properties.vcd 0
ams.properties.vroa 0
ams.raman.freqrange {{} {}}
ams.raman.freqrange-0 {}
ams.raman.freqrange-1 {}
ams.raman.incidentfrequency 0.0
ams.raman.lifetime 0.0
ams.replay.file {}
ams.replay.frames {}
ams.replay.storeallresultfiles 0
ams.restraints.finfinity 1.0
ams.restraints.profile Harmonic
ams.restraints.units Default
ams.system.bondorders 1
ams.system.charge 0.0
ams.system.electrostaticembedding.efield1 0.0
ams.system.electrostaticembedding.efield2 0.0
ams.system.electrostaticembedding.efield3 0.0
ams.system.electrostaticembedding.multipolepotential.chargemodel Point
ams.system.electrostaticembedding.multipolepotential.chargewidth -1.0
ams.system.electrostaticembedding.multipolepotential.coordinates {}
ams.task {Geometry Optimization}
ams.thermo.lowfrequencycorrector.alpha 4.0
ams.thermo.lowfrequencycorrector.frequency 100.0
ams.thermo.lowfrequencycorrector.momentofinertia 1e-44
ams.thermo.pressure 1.0
ams.thermo.temperatures 298.15
ams.transitionstatesearch.final -1
ams.transitionstatesearch.initial -1
ams.transitionstatesearch.modetofollow 1
ams.tregime {}
ams.tsrc {}
ams.tsrc.n 0
ams.usesymmetry 1
ams.vibrationalanalysis.absorptionspectrum.absorptionrange.max 4000.0
ams.vibrationalanalysis.absorptionspectrum.absorptionrange.min -200.0
ams.vibrationalanalysis.absorptionspectrum.frequencygridpoints 400
ams.vibrationalanalysis.absorptionspectrum.linewidth 200.0
ams.vibrationalanalysis.absorptionspectrum.spectrumoffset relative
ams.vibrationalanalysis.displacement {}
ams.vibrationalanalysis.excitationsettings.excitationfile {}
ams.vibrationalanalysis.excitationsettings.singlet {}
ams.vibrationalanalysis.excitationsettings.triplet {}
ams.vibrationalanalysis.modetracking.hessianguess {Calculate With Fast Engine}
ams.vibrationalanalysis.modetracking.hessianpath {}
ams.vibrationalanalysis.modetracking.toleranceforbasis 0.0001
ams.vibrationalanalysis.modetracking.tolerancefornorm 0.0005
ams.vibrationalanalysis.modetracking.toleranceforresidual 0.0005
ams.vibrationalanalysis.modetracking.toleranceforspectrum 0.01
ams.vibrationalanalysis.modetracking.trackingmethod {Overlap Initial}
ams.vibrationalanalysis.modetracking.updatemethod {Not Set}
ams.vibrationalanalysis.normalmodes.modefile {}
ams.vibrationalanalysis.normalmodes.modeinputformat File
ams.vibrationalanalysis.normalmodes.modeselect.andor {Freq OR IR range}
ams.vibrationalanalysis.normalmodes.modeselect.displacementbound {}
ams.vibrationalanalysis.normalmodes.modeselect.freqrange.max {}
ams.vibrationalanalysis.normalmodes.modeselect.freqrange.min {}
ams.vibrationalanalysis.normalmodes.modeselect.full 0
ams.vibrationalanalysis.normalmodes.modeselect.highfreq {}
ams.vibrationalanalysis.normalmodes.modeselect.highir {}
ams.vibrationalanalysis.normalmodes.modeselect.imfreq 0
ams.vibrationalanalysis.normalmodes.modeselect.irrange.max {}
ams.vibrationalanalysis.normalmodes.modeselect.irrange.min {}
ams.vibrationalanalysis.normalmodes.modeselect.largestdisplacement {}
ams.vibrationalanalysis.normalmodes.modeselect.lowfreq {}
ams.vibrationalanalysis.normalmodes.modeselect.lowfreqnoim {}
ams.vibrationalanalysis.normalmodes.modeselect.lowir {}
ams.vibrationalanalysis.normalmodes.modeselect.modenumber {}
ams.vibrationalanalysis.normalmodes.scanmodes 0
ams.vibrationalanalysis.resonanceraman.incidentfrequency {}
ams.vibrationalanalysis.resonanceraman.lifetime 0.00045
ams.vibrationalanalysis.resonanceraman.ramanorder 2
ams.vibrationalanalysis.resonanceraman.ramanrange.max 2000.0
ams.vibrationalanalysis.resonanceraman.ramanrange.min 0.0
ams.vibrationalanalysis.type {Not Set}
ams.vibrationalanalysis.vstrestartfile {}
amsbatch.systemsfromtrajectory.frames {}
aoresponse.vroa 0
ase.arguments {}
ase.file {}
ase.import {}
ase.python.conda {}
ase.python.type amspython
ase.python.uv {}
ase.runtype {Geometry Optimization}
ase.type File
band.aimcriticalpoints.enabled 0
band.atensor.enabled 0
band.bader.savebasins 0
band.bandstructure.automatic 1
band.bandstructure.deltak 0.1
band.bandstructure.enabled 0
band.bandstructure.energyabovefermi 0.75
band.bandstructure.energybelowfermi 10.0
band.bandstructure.fatbands 1
band.bandstructure.usesymmetry 1
band.basis.core Large
band.basis.type DZ
band.bfield.bx 0.0
band.bfield.by 0.0
band.bfield.bz 0.0
band.bfield.dipole 0
band.bfield.dipoleatom 1
band.bfield.method NR_SDOTB
band.bzpath.path {}
band.convergence.criterion {}
band.convergence.electronictemperature 0.0
band.convergence.spinflipregion {}
band.cpvector 128
band.dependency.basis 1e-08
band.dfthalf.atoms {}
band.diis.chuge 20.0
band.diis.clarge 20.0
band.diis.dimix 0.2
band.diis.ncycledamp 1
band.diis.nvctrx 20
band.dos.calcdos 1
band.dos.calcpdos 0
band.dos.deltae 0.005
band.dos.file {}
band.dos.max {}
band.dos.min {}
band.dos.storecoopperbaspair 0
band.effectivemass.enabled 0
band.effectivemass.kpointcoord {}
band.effectivemass.numabove 1
band.effectivemass.numbelow 1
band.effectivemass.stepsize 0.001
band.efg.enabled 0
band.electronhole.bandindex {}
band.electronhole.spinindex {}
band.enforcedspinpolarization {}
band.esr.enabled 0
band.fermisurface.enabled 0
band.fragments.frame {}
band.fuzzypotential {}
band.gridbasedaim.enabled 0
band.gui.integration Auto
band.gw.converge.density {1e-08 1e-05}
band.gw.converge.density-0 1e-08
band.gw.converge.density-1 1e-05
band.gw.converge.homo 0.003
band.gw.diis 10
band.gw.enabled 0
band.gw.linearmixing {{}}
band.gw.linearmixing-0 {}
band.gw.niterations 10
band.gw.niterations-0 10
band.gw.nstates 5
band.gw.printallsolutions 0
band.gw.qphamiltonian KSF2
band.gw.selfconsistency G0W0
band.gw.selfenergy GW
band.hubbardu.printoccupations 1
band.kgrpx 5
band.kspace.analytical 1
band.kspace.quality Auto
band.kspace.regular.numberofpoints {}
band.kspace.symmetric.kinteg {}
band.kspace.type Regular
band.mbpt.sigmafunctionalparametrization S1re
band.multisecantconfig.cmax 20.0
band.multisecantconfig.initialsigman 0.1
band.multisecantconfig.maxsigman 0.3
band.multisecantconfig.maxvectors 20
band.multisecantconfig.minsigman 0.01
band.negf.alpha 1e-05
band.negf.sc {Not self consistent}
band.newresponse.activeespace 5.0
band.newresponse.components {}
band.newresponse.components.x 1
band.newresponse.components.y 1
band.newresponse.components.z 1
band.newresponse.densitycutoff 0.001
band.newresponse.eshift 0.0
band.newresponse.freqhigh 3.0
band.newresponse.freqlow 1.0
band.newresponse.nfreq 5
band.newresponsekspace.eta 1e-05
band.newresponsescf.coapproachboost 0
band.newresponsescf.criterion 0.001
band.newresponsescf.diis.mixingfactor 0.2
band.newresponsescf.lowfreqalgo 1
band.newresponsescf.ncycle 20
band.nmr.enabled 0
band.nuclearmodel {Point Charge}
band.oldresponse.berger2015 0
band.oldresponse.enabled 1
band.oldresponse.isz 0
band.pedanocv.eigvalthresh 0.001
band.pedanocv.enabled 0
band.periodicsolvation.nstar 4
band.periodicsolvation.removepointswithnegativez 0
band.programmer.usesharedmemory 1
band.propertiesatnuclei.rhodeffit 0
band.propertiesatnuclei.rhodefscf 0
band.propertiesatnuclei.rhofit 0
band.propertiesatnuclei.rhoscf 0
band.propertiesatnuclei.v 0
band.propertiesatnuclei.vxc 0
band.quality Normal
band.relativity.level Scalar
band.response.kernel ALDA
band.response.method None
band.restart.bandstructure 0
band.restart.dos 0
band.restart.file {}
band.restart.scf 0
band.rihartreefock.quality Auto
band.scf.iterations 300
band.scf.method {Multi Stepper}
band.scf.mixing 0.075
band.scf.multistepperpresetpath DFTB/default2023.inc
band.selectedatoms {}
band.softconfinement.delta {}
band.softconfinement.quality Auto
band.softconfinement.radius {}
band.solvation.charge.corr 1
band.solvation.charge.method CONJ
band.solvation.cvec EXACT
band.solvation.enabled 0
band.solvation.scf VAR
band.solvation.solvent.name Water
band.solvation.surf Delley
band.solvationsm12.enabled 0
band.solvationsm12.solv WATER
band.tails.bas 1e-06
band.unrestricted 0
band.usesymmetry 1
band.xc.dfthalf.enabled 0
band.xc.dfthalf.prepare 0
band.xc.dfthalf.selfconsistent 1
band.xc.rpa None
band.zlmfit.quality Auto
basis,O {}
basis,Ti {}
basisdoc {}
bzpath.band {}
bzpath.dftb {}
chain.file {}
chain.sdf.align 0
chain.sdf.emax {}
chain.sdf.n {}
chain.sdf.noresultfiles 0
chain.sdf.postjobrms {}
chain.sdf.sort 0
chain.systemsfrom Trajectory
chain.type {Current Molecule}
conformers.engine ForceField
conformers.equivalence.ams.dihedralthreshold 30.0
conformers.equivalence.ams.distancethreshold 0.1
conformers.equivalence.ams.energythreshold 0.2
conformers.equivalence.crest.energythreshold 0.05
conformers.equivalence.crest.rmsdthreshold 0.125
conformers.equivalence.method CREST
conformers.equivalence.rmsd.energythreshold 0.05
conformers.equivalence.rmsd.rmsdthreshold 0.125
conformers.equivalence.tfd.energythreshold 0.05
conformers.equivalence.tfd.tfdthreshold 0.05
conformers.filter.maxenergy {}
conformers.filter.removenonminima 0
conformers.generator.method RDKit
conformers.generator.rdkit.initialnconformers {}
conformers.inputconformersset {}
conformers.inputmaxenergy {}
conformers.output.rkf 1
conformers.output.sdf 1
conformers.output.xyz 1
conformers.task Generate
constraints,all,n 0
constraints,angle,n 0
constraints,atoms {7 8 9 12 16 17}
constraints,atomsx {}
constraints,atomsy {}
constraints,atomsz {}
constraints,blocks {}
constraints,coordsx {}
constraints,coordsy {}
constraints,coordsz {}
constraints,dihedral,n 0
constraints,distance,n 0
constraints,equalstrain {}
constraints,freezestrain {}
constraints,latticescan,a,n 0
constraints,latticescan,b,n 0
constraints,latticescan,c,n 0
constraints,latticescan,v,n 0
constraints,latticescan,v,scale 1
constraints,regions {}
constraints,seldistance,n 0
constraints,sumdifdist,+,n 0
constraints,sumdifdist,-,n 0
coords.natural 0
coords.periodicity Bulk
cosmors.boilingpoint 0
cosmors.logp.benzene.water 0
cosmors.logp.dichloromethane.water 0
cosmors.logp.ethoxyethane.water 0
cosmors.logp.hexane.water 0
cosmors.logp.octanol.water 0
cosmors.logp.t 298.15
cosmors.np 10
cosmors.nt 10
cosmors.p1 1.0
cosmors.p2 1.0
cosmors.solubility.benzene 0
cosmors.solubility.cpfusion {}
cosmors.solubility.ethoxyethane 0
cosmors.solubility.file {}
cosmors.solubility.file.nring {}
cosmors.solubility.hexane 0
cosmors.solubility.hfusion {}
cosmors.solubility.meltingpoint {}
cosmors.solubility.nt 10
cosmors.solubility.octanol 0
cosmors.solubility.pressure 1.0
cosmors.solubility.t1 298.15
cosmors.solubility.t2 298.15
cosmors.solubility.type Solid
cosmors.solubility.water 0
cosmors.t1 298.15
cosmors.t2 298.15
cosmors.vaporpressure 0
cpl.allc 0
cpl.allh 0
cpl.allp 0
cpl.dso 0
cpl.fc 1
cpl.gamma.iatom {}
cpl.gamma.value {}
cpl.hyperfine.enabled 0
cpl.hyperfineatoms {}
cpl.orbital 0
cpl.orbitalcrit 1e19
cpl.perturbing {}
cpl.pso 0
cpl.responding {}
cpl.scf.1iter {}
cpl.scf.3conv {}
cpl.sd 0
cpl.xalpha 0
cvndft.iteration {}
cvndft.rcvdft.damporbrelax {}
cvndft.rcvdft.relaxalpha {}
cvndft.rcvdft.relaxbeta {}
cvndft.tolerance {}
description 1
dftb.bader 0
dftb.dispersioncorrection None
dftb.fragments.frame {}
dftb.kspace.analytical 1
dftb.kspace.quality Auto
dftb.kspace.regular.numberofpoints {}
dftb.kspace.symmetric.kinteg {}
dftb.kspace.type Regular
dftb.link 1
dftb.model GFN1-xTB
dftb.occupation.strategy Auto
dftb.occupation.temperature 300.0
dftb.periodic.bandstructure.automatic 1
dftb.periodic.bandstructure.deltak 0.1
dftb.periodic.bandstructure.enabled 1
dftb.periodic.bandstructure.fatbands 1
dftb.periodic.bandstructure.usesymmetry 1
dftb.periodic.bzpath.path {}
dftb.periodic.dos.emax 0.75
dftb.periodic.dos.emin -0.75
dftb.periodic.dos.enabled 1
dftb.periodic.dos.nsteps 300
dftb.periodic.effectivemass.enabled 0
dftb.periodic.effectivemass.kpointcoord {}
dftb.periodic.effectivemass.numabove 1
dftb.periodic.effectivemass.numbelow 1
dftb.periodic.effectivemass.stepsize 0.001
dftb.properties.excitations.singleorbtrans.enabled 0
dftb.properties.excitations.singleorbtrans.filter.osmin {}
dftb.properties.excitations.singleorbtrans.printlowest 10
dftb.properties.excitations.tddftb.calc None
dftb.properties.excitations.tddftb.davidsonconfig.atcharges Precalc
dftb.properties.excitations.tddftb.diagonalization Auto
dftb.properties.excitations.tddftb.lowest 10
dftb.properties.excitations.tddftb.upto {}
dftb.properties.excitations.tddftbgradients.eigenfollow 0
dftb.properties.excitations.tddftbgradients.excitation {}
dftb.properties.fragments.transferintegrals 0
dftb.resourcesdir {}
dftb.runtype {Geometry Optimization}
dftb.scc.adaptivemixing 1
dftb.scc.converge.charge 1e-08
dftb.scc.diis.maximumcoefficient 10.0
dftb.scc.diis.maxsamples 20
dftb.scc.diis.minsamples -1
dftb.scc.diis.mixingfactor 0.15
dftb.scc.iterations 500
dftb.scc.method {Multi Stepper}
dftb.scc.multistepperpresetpath DFTB/default2023.inc
dftb.scc.orbitaldependent Auto
dftb.scc.unrestricted 0
dftb.solvation.solvent None
dftb.solvation.surfacegrid 230
dftb.solvation.usegsasa 1
dftb.unlocked 1
dftb.unpairedelectrons 0
dhyperpol.label1 {}
dimqm.calccharges MDC-Q
dimqm.dimregion {}
dimqm.dimtypes {}
dimqm.forcefield 0
dimqm.fragmentsframe {}
dimqm.frequency 0
dimqm.localfield 0
dimqm.method None
dimqm.qmregion {}
dimqm.qmtypes {}
disk.0_fit 0
disk.1_basis 0
disk.basis 1
disk.fit 1
efg.atom {}
esrga None
exactdensity.xcpot Fitted
excitation.diagmethod Davidson
excitation.ehighocc {}
excitation.ehighoccvirt {}
excitation.ehighvirt {}
excitation.elowocc {}
excitation.elowoccvirt {}
excitation.elowvirt {}
excitation.oscstrength {}
excitation.type None
excitedgo.allgradients 0
excitedgo.dipole 0
excitedgo.excitation {}
excitedgo.sing_grads {}
excitedgo.trip_grads {}
excitedgo.type Singlet
external.task {Geometry Optimization}
fcf.lambda 0.0
fcf.modes {0 0}
fcf.modes-0 0
fcf.modes-1 0
fcf.numericalquality Normal
fcf.printing.fcfthresh 0.01
fcf.printing.verbose 0
fcf.rotate 1
fcf.spectrum.hwhm 100.0
fcf.spectrum.lineshape Stick
fcf.spectrum.spclen 2001
fcf.spectrum.spcmax 9500.0
fcf.spectrum.spcmin -500.0
fcf.spectrum.type Absorption
fcf.state {}
fcf.translate 1
fcf.yes 0
fde.approximant PW91K
fde.cjcorr {}
fde.details 0
fde.energy 0
fde.fullgrid 0
fde.ggapotcfd implicit
fde.ggapotxfd implicit
fde.regions {}
fde.relax {}
fde.relaxpostscf 0
forcefield.apple&p.forcefieldparameters {}
forcefield.gaff.atomtyping.antechamberintegration 0
forcefield.gaff.forcefieldparameters {}
forcefield.guibonds 1
forcefield.runtype {Geometry Optimization}
forcefield.type UFF
forcefield.uff.library UFF
forcefield.unlocked 1
fragments 0
fragments.checkcharges 1
fukui.charge 1.0
fukui.minus 0
fukui.plus 0
geometry.0runtype {Single Point}
geometry.frequencies.ramanrange 0
geometry.frequencies.ramanrangeHigh 10000
geometry.frequencies.ramanrangeLow 0
gfnff.runtype {Geometry Optimization}
gzip.tape21 0
hybrid.actionframe {}
hybrid.capping.distance -1.0
hybrid.capping.option Fixed
hybrid.energy.dynamicfactors Default
hybrid.method {Energy Terms}
hybrid.task {Geometry Optimization}
hyperpol.calculate 0
integration.0_acc1 {}
integration.1_acc2 {}
integration.2_acc3 {}
integration.accout {}
integration.accpyr {}
integration.accsph {}
integration.dishul {}
integration.muasph {}
integration.mulout {}
integration.multiply 1.0
integration.mursph {}
integration.muvpyr {}
integration.muwpyr {}
integration.nouter {}
lennardjones.cutoff 15.0
lennardjones.eps 1.0
lennardjones.rmin 1.0
lennardjones.runtype {Single Point}
lfdft.bfield {0.0 0.0 0.0}
lfdft.bfield-0 0.0
lfdft.bfield-1 0.0
lfdft.bfield-2 0.0
lfdft.degeneracythreshold 0.001
lfdft.gs {}
lfdft.l1 {}
lfdft.l2 {}
lfdft.mo1 {}
lfdft.mo2 {}
lfdft.n1 {}
lfdft.n2 {}
lfdft.so1 0.0
lfdft.so2 0.0
lfdft.soctype.shell1 ZORA
lfdft.soctype.shell2 ZORA
linearscaling.2_epsfit {}
linearscaling.3_ovint {}
linearscaling.4_epsvc {}
linearscaling.5_epsmp {}
linearscaling.6_progconv {}
linearscaling.hf_fit {}
loadengine.task {}
locorb None
magnetic.accel 1
magnetic.calculate None
magnetic.conv {}
magnetic.cyc 1
magnetic.fitaoderiv 0
magnetic.giao 0
magnetic.lifetime {}
magnetic.niter {}
magnetic.old 0
magnetic.xc ALDA
main.0_template AMS_Defaults
mcd.ab 0
mcd.b1 {}
mcd.b2 {}
mcd.direct 1
mcd.mcdout Minimal
mcd.nb {}
mcd.nmcdterm {}
mcd.nt {}
mcd.t1 {}
mcd.t2 {}
mecp.calculate 0
memory.shared 1
mkm.settings.type Default
mlpotential.backend {Not Set}
mlpotential.device {Not Set}
mlpotential.model ANI-2x
mlpotential.numthreads {}
mlpotential.parameterdir {}
mlpotential.parameterfile {}
mlpotential.runtype {Geometry Optimization}
mlpotential.showoutput 0
mlpotential.unpairedelectrons 0
mlpotential.unrestricted 0
moleculetab.0 Mol-1
mopac.model PM7
mopac.properties.pka 0
mopac.properties.staticpolarizability 0
mopac.runtype {Geometry Optimization}
mopac.scf.campkingconverger 0
mopac.scf.convergencethreshold 0.0001
mopac.scf.maxiterations 2000
mopac.solvation.enabled 0
mopac.solvation.nspa 42
mopac.solvation.solvent.eps {}
mopac.solvation.solvent.name Water
mopac.solvation.solvent.rad {}
mopac.unpairedelectrons {}
multiplesystems 1
nbo 0
nbo.property None
neb.buttons {}
neb.climb 1
neb.econo 1
neb.images 8
neb.initialpath Auto
neb.k 0.1
neb.k2 0.0
neb.kpower 0.0
neb.maxforce {}
neb.molecule.0 Initial
neb.molecule.1 Final
neb.nspring constant
neb.opti 1
neb.optmethod Local
neb.steps {}
negf 0
negf.biasend {}
negf.biasstart {}
negf.biasvoltage {}
negf.bulk 2
negf.energygridmax 5
negf.energygridmin -5
negf.energygridnum 200
negf.eta {}
negf.gatevoltage 0.0
negf.lead {}
negf.leadbonds {}
negf.leadlattice {}
negf.leadleft.x -8.0
negf.leadright.x 8.0
negf.repetitions 2
nmr.allc 0
nmr.allh 0
nmr.allp 0
nmr.atoms {}
nmr.fxc 0
nmr.gfactors 0
nmr.ghosts {}
nmr.nmr.analysis {}
nmr.out.1_iso 0
nmr.out.2_tens 0
nmr.scf.conv {}
nmr.temperature 298.15
nosymfit 0
notebook.mainpage VASP
occupation 0
oled-deposition.box.size {60.0 60.0 120.0}
oled-deposition.box.size-0 60.0
oled-deposition.box.size-1 60.0
oled-deposition.box.size-2 120.0
oled-deposition.box.substrate Graphene
oled-deposition.box.substratesystem -1
oled-deposition.deposition.constrainhxbonds 1
oled-deposition.deposition.frequency 10000
oled-deposition.deposition.nummolecules {}
oled-deposition.deposition.temperature 600.0
oled-deposition.deposition.timestep 1.0
oled-deposition.lammpsoffload.enabled 0
oled-deposition.lammpsoffload.usegpu 0
oled-deposition.lammpsoffload.useopenmp 0
oled-deposition.molecule.systemname 0
oled-deposition.system.electrostaticembedding.efield1 0.0
oled-deposition.system.electrostaticembedding.efield2 0.0
oled-deposition.system.electrostaticembedding.efield3 0.0
oled-properties.coresperjob 8
oled-properties.embedding.charges DFT
oled-properties.embedding.cutoff 15.0
oled-properties.embedding.metric Atoms
oled-properties.embedding.type DRF
oled-properties.numadditionalorbitalenergies 1
oled-properties.numexcitations 1
oled-properties.numselectedmoleculesperspecies {}
oled-properties.occupationsmearing Ions
oled-properties.relax All
oled-properties.restart {}
oled-properties.selectedmolecules {}
oled-properties.storeresultfiles Failed
oled-properties.system.electrostaticembedding.efield1 0.0
oled-properties.system.electrostaticembedding.efield2 0.0
oled-properties.system.electrostaticembedding.efield3 0.0
oled-properties.transferintegrals.exclude.cutoff 4.0
oled-properties.transferintegrals.exclude.metric Atoms
oled-properties.transferintegrals.include.cutoff 4.0
oled-properties.transferintegrals.include.metric Atoms
oled-properties.transferintegrals.type Fast
openbabel.forcefield UFF
openbabel.task Minimize
openbabel.unlocked 1
ord.accel 1
ord.aoresponse 0
ord.calculate 0
ord.conv {}
ord.cyc 1
ord.fitaoderiv 0
ord.giao 0
ord.lifetime {}
ord.niter {}
ord.xc ALDA
packmol.ncycles 1
packmol.nloop 50
packmol.seed 0
packmol.tolerance 2.5
pointcharges {}
polar.accel 1
polar.aoresponse 0
polar.calculate 0
polar.conv {}
polar.cyc 1
polar.fitaoderiv 0
polar.lifetime {}
polar.niter {}
polar.xc ALDA
print.alleps 0
print.fmat 0
print.fmatsfo 0
print.fragrot 0
print.fragsfo 0
print.functions 1
print.low 0
print.ovlbas 0
print.scf.eigval 1
print.scf.eigvec 1
print.scf.fmat 0
print.scf.pmat 0
print.scf.pop 1
print.sfo 1
print.sfo.eig 0
print.sfo.orbpop 1
print.sfo.ovl 0
print.sfositeenergies 0
qe.bandstructure.k_pointslabels {}
qe.bandstructure.k_pointsstep 0.05
qe.bandstructure.kpointsfield {}
qe.bandstructure.kpointstype AMS
qe.bandstructure.nbnd {}
qe.bandstructure.nk1 1
qe.bandstructure.nk2 1
qe.bandstructure.nk3 1
qe.bandstructure.sk1 0
qe.bandstructure.sk2 0
qe.bandstructure.sk3 0
qe.control.dipfield 0
qe.control.lelfield 0
qe.control.tefield 0
qe.dos.broadeningtype Default
qe.dos.broadeningwidth 0.01
qe.dos.degauss {}
qe.dos.deltae 0.1
qe.dos.emax {}
qe.dos.emin {}
qe.dos.enabled 0
qe.dos.k_pointsstep 0.05
qe.dos.kpoints {}
qe.dos.kpointsfield {}
qe.dos.kpointstype {As Main Calculation}
qe.dos.nbnd {}
qe.dos.ngauss Default
qe.dos.nk1 1
qe.dos.nk2 1
qe.dos.nk3 1
qe.dos.pdos 0
qe.dos.sk1 0
qe.dos.sk2 0
qe.dos.sk3 0
qe.electrons.conv_thr 1e-06
qe.electrons.diagonalization Davidson
qe.electrons.electron_maxstep 100
qe.electrons.mixing_beta 0.3
qe.electrons.mixing_mode Plain
qe.electrons.mixing_ndim 8
qe.hubbardinput {}
qe.hubbardprojector ortho-atomic
qe.hubbardu.projector ortho-atomic
qe.kpoints {}
qe.kpointsfield {}
qe.kpointstype Automatic
qe.magneticanisotropyenergy {}
qe.magneticanisotropyenergy.conv_thr 1e-06
qe.magneticanisotropyenergy.kpoints {}
qe.magneticanisotropyenergy.kpointsfield {}
qe.magneticanisotropyenergy.kpointstype {As Main Calculation}
qe.magneticanisotropyenergy.nk1 1
qe.magneticanisotropyenergy.nk2 1
qe.magneticanisotropyenergy.nk3 1
qe.magneticanisotropyenergy.pseudopotentials 0
qe.magneticanisotropyenergy.pseudopotentials.directory {}
qe.magneticanisotropyenergy.pseudopotentials.family SSSP-Efficiency
qe.magneticanisotropyenergy.pseudopotentials.fullyrelativistic 1
qe.magneticanisotropyenergy.pseudopotentials.functional PBE
qe.magneticanisotropyenergy.referencespecies {}
qe.magneticanisotropyenergy.referencestate {}
qe.magneticanisotropyenergy.sk1 0
qe.magneticanisotropyenergy.sk2 0
qe.magneticanisotropyenergy.sk3 0
qe.magnetization {}
qe.nk1 1
qe.nk2 1
qe.nk3 1
qe.pdos.enabled 1
qe.phonons.asr simple
qe.phonons.bandstructure.kpathfinderconvention Setyawan-Curtarolo
qe.phonons.bandstructure.q_pointslabels {}
qe.phonons.bandstructure.q_pointsstep 0.05
qe.phonons.bandstructure.qpointsfield {}
qe.phonons.bandstructure.qpointstype AMS
qe.phonons.bandstructure.usesymmetry 1
qe.phonons.dos.degauss 0.0
qe.phonons.dos.deltae 1.0
qe.phonons.dos.nq1 6
qe.phonons.dos.nq2 6
qe.phonons.dos.nq3 6
qe.phonons.dos.qpointstype Automatic
qe.phonons.nq1 1
qe.phonons.nq2 1
qe.phonons.nq3 1
qe.phonons.qpointstype Automatic
qe.properties.bandstructure 0
qe.properties.dos 0
qe.properties.magneticanisotropyenergy 0
qe.properties.workfunction 0
qe.pseudopotentials.directory {}
qe.pseudopotentials.family SSSP-Efficiency
qe.pseudopotentials.fullyrelativistic No
qe.pseudopotentials.functional PBE
qe.pseudopotentialsframe {}
qe.recommended.ecutrho {}
qe.recommended.ecutwfc {}
qe.sk1 0
qe.sk2 0
qe.sk3 0
qe.system.assume_isolated Auto
qe.system.degauss 0.0
qe.system.dftd3_threebody 1
qe.system.dftd3_version 3
qe.system.eamp 0.001
qe.system.ecutfock {}
qe.system.ecutrho {}
qe.system.ecutvcut 0.0
qe.system.ecutwfc 40.0
qe.system.edir {Not Set}
qe.system.emaxpos 0.5
qe.system.eopreg 0.1
qe.system.exx_fraction {}
qe.system.exxdiv_treatment gygi-baldereschi
qe.system.input_dft {}
qe.system.nbnd {}
qe.system.nqx1 {}
qe.system.nqx2 {}
qe.system.nqx3 {}
qe.system.nspin None
qe.system.occupations Fixed
qe.system.screening_parameter 0.106
qe.system.smearing Gaussian
qe.system.tot_magnetization {}
qe.system.vdw_corr None
qe.system.x_gamma_extrapolation 1
qe.system.xdm_a1 0.6836
qe.system.xdm_a2 1.5045
qe.task {Single Point}
qe.useregionsfortypes 0
qe.workfunction.centralize 1
qe.workfunction.idir 3
qe.workfunction.npt {}
qmfq.enable 0
qmfq.fqregion {}
qmfq.fqtypes {}
qmfq.fragmentsframe {}
qmfq.qmregion {}
qmfq.qmtypes {}
qmfq.repulsion 0
raman.calculate 0
raman.lifetime {}
raman.xc ALDA
reactions_discovery.engine ReaxAms
reactions_discovery.moleculardynamics.buildsystem.density 1.0
reactions_discovery.moleculardynamics.buildsystem.enabled 1
reactions_discovery.moleculardynamics.buildsystem.equilibration 0
reactions_discovery.moleculardynamics.buildsystem.numatoms 200
reactions_discovery.moleculardynamics.enabled 1
reactions_discovery.moleculardynamics.latticedeformation.minvolumefraction 0.3
reactions_discovery.moleculardynamics.latticedeformation.numcycles 10
reactions_discovery.moleculardynamics.latticedeformation.period 100.0
reactions_discovery.moleculardynamics.latticedeformation.temperature 500.0
reactions_discovery.moleculardynamics.nanoreactor.diffusiontime 250.0
reactions_discovery.moleculardynamics.nanoreactor.initialradius {}
reactions_discovery.moleculardynamics.nanoreactor.minvolumefraction 0.6
reactions_discovery.moleculardynamics.nanoreactor.numcycles 10
reactions_discovery.moleculardynamics.nanoreactor.temperature 500.0
reactions_discovery.moleculardynamics.numsimulations 4
reactions_discovery.moleculardynamics.restart.directory {}
reactions_discovery.moleculardynamics.restart.nsteps {}
reactions_discovery.moleculardynamics.timestep 0.5
reactions_discovery.moleculardynamics.type {Nano Reactor}
reactions_discovery.networkextraction.enabled 1
reactions_discovery.networkextraction.extractfromfailedmdjobs 0
reactions_discovery.networkextraction.mdtrajectories {}
reactions_discovery.networkextraction.print.filterfluctuations 1
reactions_discovery.networkextraction.print.maxreactionorder 4
reactions_discovery.networkextraction.print.minreactionsthreshold 3
reactions_discovery.productranking.enabled 1
reactions_discovery.productranking.reactionnetwork {}
reactions_discovery.productranking.temperature 298.0
reactions_discovery.productranking.writepaths 1
reaxams.forcefield {}
reaxams.nonreactive 0
reaxams.taperbo 0
reaxams.task {Molecular Dynamics}
reaxams.torsions Original
response._AllComponents 1
response._AllTensor Dipole
response.ebndtl 0.001
response.higherdisp 0
response.hypfreq 0.0656
response.vanderwaals 10
restart.fullpathrestart 0
restart.selectfile { }
restraints,angle,n 0
restraints,dihedral,n 0
restraints,distance,n 0
restraints,seldistance,n 0
restraints,sumdifdist,+,n 0
restraints,sumdifdist,-,n 0
restraints,wall 0
restraints,wall,axisindex 3
restraints,wall,coord 0.0
restraints,wall,halfwidth 1.0
restraints,wall,height 100.0
restraints,wall,show 1
restraints.yes 0
runscript {}
runscript.prolog {}
runscript.unlocked 1
save.0_tape41 1
save.1_tape10 0
save.3_tape13 0
save.4_tape15 0
save.coskf 0
scf.electronictemperature {}
scf.freeze {previous cycle}
scf.keeporbitals {}
scf.nsmear 0
scf.smear1 0.5
scf.smear2 0.0001
selectexcitation None
selectexcitation.scaledzora 0
selectexcitation.useoccupied {}
selectexcitation.usevirtual {}
showoutput 0
simple_active_learning.activelearning.atend.rerunsimulation 1
simple_active_learning.activelearning.atend.retrainmodel 0
simple_active_learning.activelearning.fromscratchtraining.enabled 0
simple_active_learning.activelearning.fromscratchtraining.epochmultiplier 5.0
simple_active_learning.activelearning.fromscratchtraining.probability 0.1
simple_active_learning.activelearning.initialreferencedata.generate.m3gnetshortmd.enabled 0
simple_active_learning.activelearning.initialreferencedata.generate.referencemd.enabled 0
simple_active_learning.activelearning.initialreferencedata.load.directory {}
simple_active_learning.activelearning.initialreferencedata.load.frompreviousmodel 1
simple_active_learning.activelearning.jobprefix {}
simple_active_learning.activelearning.maxattemptsperstep 15
simple_active_learning.activelearning.maxreferencecalculationsperattempt 4
simple_active_learning.activelearning.reasonablesimulationcriteria.distance.enabled 1
simple_active_learning.activelearning.reasonablesimulationcriteria.distance.minvalue 0.6
simple_active_learning.activelearning.reasonablesimulationcriteria.energyuncertainty.enabled 0
simple_active_learning.activelearning.reasonablesimulationcriteria.energyuncertainty.maxvalue 0.015
simple_active_learning.activelearning.reasonablesimulationcriteria.energyuncertainty.normalization {}
simple_active_learning.activelearning.reasonablesimulationcriteria.gradientsuncertainty.enabled 0
simple_active_learning.activelearning.reasonablesimulationcriteria.gradientsuncertainty.maxvalue 0.5
simple_active_learning.activelearning.reasonablesimulationcriteria.temperature.enabled 1
simple_active_learning.activelearning.reasonablesimulationcriteria.temperature.maxvalue 5000.0
simple_active_learning.activelearning.save.referencecalculations None
simple_active_learning.activelearning.save.referencedata Latest
simple_active_learning.activelearning.save.trainingdirectories Latest
simple_active_learning.activelearning.save.trajectories Latest
simple_active_learning.activelearning.steps.geometric.numsteps 10
simple_active_learning.activelearning.steps.geometric.start 10
simple_active_learning.activelearning.steps.linear.start 10
simple_active_learning.activelearning.steps.linear.stepsize 1000
simple_active_learning.activelearning.steps.list {}
simple_active_learning.activelearning.steps.type Geometric
simple_active_learning.activelearning.successcriteria.energy.enabled 1
simple_active_learning.activelearning.successcriteria.energy.normalization {}
simple_active_learning.activelearning.successcriteria.energy.relative 0.005
simple_active_learning.activelearning.successcriteria.energy.total 0.2
simple_active_learning.activelearning.successcriteria.forces.enabled 1
simple_active_learning.activelearning.successcriteria.forces.maxdeviationforzeroforce 0.5
simple_active_learning.activelearning.successcriteria.forces.maxmae 0.3
simple_active_learning.activelearning.successcriteria.forces.minr2 0.2
simple_active_learning.engine {}
simple_active_learning.machinelearning.backend M3GNet
simple_active_learning.machinelearning.committeesize 1
simple_active_learning.machinelearning.loadmodel {}
simple_active_learning.machinelearning.m3gnet.custom.cutoff 5.0
simple_active_learning.machinelearning.m3gnet.custom.maxl 3
simple_active_learning.machinelearning.m3gnet.custom.maxn 3
simple_active_learning.machinelearning.m3gnet.custom.numblocks 3
simple_active_learning.machinelearning.m3gnet.custom.numneurons 64
simple_active_learning.machinelearning.m3gnet.custom.threebodycutoff 4.0
simple_active_learning.machinelearning.m3gnet.learningrate 0.001
simple_active_learning.machinelearning.m3gnet.model {Universal Potential}
simple_active_learning.machinelearning.m3gnet.modeldir {}
simple_active_learning.machinelearning.m3gnet.universalpotential.featurizer 0
simple_active_learning.machinelearning.m3gnet.universalpotential.final 1
simple_active_learning.machinelearning.m3gnet.universalpotential.graphlayer1 0
simple_active_learning.machinelearning.m3gnet.universalpotential.graphlayer2 0
simple_active_learning.machinelearning.m3gnet.universalpotential.graphlayer3 1
simple_active_learning.machinelearning.m3gnet.universalpotential.threedinteractions1 0
simple_active_learning.machinelearning.m3gnet.universalpotential.threedinteractions2 0
simple_active_learning.machinelearning.m3gnet.universalpotential.threedinteractions3 1
simple_active_learning.machinelearning.mace.custom.datatype float64
simple_active_learning.machinelearning.mace.custom.lmax 1
simple_active_learning.machinelearning.mace.custom.numchannels 128
simple_active_learning.machinelearning.mace.custom.rmax 5.0
simple_active_learning.machinelearning.mace.foundation.type MACE-MPA-0
simple_active_learning.machinelearning.mace.learningrate 0.01
simple_active_learning.machinelearning.mace.losscoeffs.energyscalefactor 0.1
simple_active_learning.machinelearning.mace.losscoeffs.forcesscalefactor 100.0
simple_active_learning.machinelearning.mace.model Foundation
simple_active_learning.machinelearning.mace.modelfile {}
simple_active_learning.machinelearning.mace.stagetwo.enabled 1
simple_active_learning.machinelearning.mace.stagetwo.learningrate 0.001
simple_active_learning.machinelearning.mace.stagetwo.losscoeffs.energyscalefactor 100.0
simple_active_learning.machinelearning.mace.stagetwo.losscoeffs.forcesscalefactor 100.0
simple_active_learning.machinelearning.mace.stagetwo.start 0.8
simple_active_learning.machinelearning.maxepochs 1000
simple_active_learning.machinelearning.nequip.custom.lmax 1
simple_active_learning.machinelearning.nequip.custom.metricskey validation_loss
simple_active_learning.machinelearning.nequip.custom.numlayers 4
simple_active_learning.machinelearning.nequip.custom.rmax 3.5
simple_active_learning.machinelearning.nequip.learningrate 0.005
simple_active_learning.machinelearning.nequip.model Custom
simple_active_learning.machinelearning.nequip.modelfile {}
simple_active_learning.machinelearning.nequip.userescalingfromloadedmodel 1
simple_active_learning.parallellevels.committeemembers 1
simple_active_learning.parallellevels.cores 0
simple_active_learning.task {Molecular Dynamics}
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.charged.locosmodist 5.0
solvation.coskfatoms {}
solvation.csmrsp 1
solvation.disc.1sc {}
solvation.disc.2leg {}
solvation.disc.3tol {}
solvation.div.1ndiv {}
solvation.div.2min {}
solvation.div.3ofac {}
solvation.method None
solvation.scf.1_when VAR
solvation.scf.2_how ALL
solvation.scf.3_howto 0.1
solvation.sm12espgridorder 19
solvation.sm12espgridspacing 0.5
solvation.sm12printscrf 0
solvation.sm12solvationpotential CM5
solvation.sm12solvent WATER
solvation.solv.1eps {}
solvation.solv.2rad {}
solvation.solv.4emp {}
solvation.solv.5cav0 0.0
solvation.solv.6cav1 0.0067639
solvation.solv.neql {}
solvation.solv.nonelst 1
solvation.solvent None
solvation.surf.1_surf Delley
solvation.template.densf 0
solvation.template.maxiter {}
solvation.template.singlepoint 0
spinorbit.0_level Collinear
spinorbit.1_axis Z
stdatddft.grimmeaex {}
stdatddft.grimmealpha {}
stdatddft.grimmebeta {}
stdatddft.grimmedemax {}
stdatddft.grimmepertc 1
stdatddft.grimmetpmin {}
supercell,1,1 2
supercell,1,2 0
supercell,1,3 0
supercell,2,1 0
supercell,2,2 2
supercell,2,3 0
supercell,3,1 0
supercell,3,2 0
supercell,3,3 2
symfit 1
tails.0_bas 0
tails.1_fit 0
task {Single Point}
title.title Untitled
units.angle Degree
units.length Angstrom
vanderwaals.calculate 0
vasp.chgcarfile {}
vasp.energychoice {Free Energy}
vasp.energycutoff 400.0
vasp.hubbardj.O 0.0
vasp.hubbardj.Ti 0.0
vasp.hubbardl.O Disable
vasp.hubbardl.Ti d
vasp.hubbardu.O 0.0
vasp.hubbardu.Ti 3
vasp.incarfile {}
vasp.kpointsfile {}
vasp.kpointsorigin Monkhorst-Pack
vasp.ldau 1
vasp.ldauj {0.0 0.0 0.0 0.0}
vasp.ldaul {Disable d Disable d}
vasp.ldautype 2
vasp.ldauu {0.0 3 0.0 3}
vasp.lmaxmix 4
vasp.misc {ALGO = Fast}
vasp.nk1 3
vasp.nk2 3
vasp.nk3 1
vasp.occupation Gaussian
vasp.potcarlibrary /path/from/step_2/POTCAR
vasp.pp.O {}
vasp.pp.Ti {}
vasp.precision Normal
vasp.sk1 0.0
vasp.sk2 0.0
vasp.sk3 0.0
vasp.smearing 0.1
vasp.spinpolarization 0
vasp.vaspexec step_1/vasp-6.4.2/vasp_std
vasp.vdw Disable
vasp.verbosity 0
vasp.wavecarfile {}
vasp.xc PBE
warnScalableSCF 1
workflows.task {OLED Deposition}
xc.dispersion {}
xc.energy Default
xc.experts 0
xc.gga.1_gga None
xc.gga.2_ggax implicit
xc.gga.3_ggac implicit
xc.gga.postscf BP
xc.hfxc {}
xc.ip {}
xc.ipb {}
xc.lda.1_lda VWN
xc.lda.2_alpha 0.7
xc.lda.3_stoll 0
xc.libxc {}
xc.model.tb-mbjafactor {}
xc.model.tb-mbjbfactor {}
xc.model.tb-mbjcfactor {}
xc.model.tb-mbjefactor {}
xc.modelpot None
xc.omegafactor {}
xc.potential LDA
xc.rangesep.alpha {}
xc.rangesep.beta {}
xc.rangesep.gamma {}
xlsx.dipoleunit Debye
xlsx.energyunit Hartree
xlsx.gradientsunit Ha/Bohr
xlsx.hessianunit Ha/Bohr^2
xlsx.lengthunit Angstrom
xlsx.output None
xlsx.pressureunit GPa
zfs 0
zfs.spinspin 0

Protein
{init 0}

Regions
{1,atomnos {} 1,bondstyle {Balls And Sticks} 1,label All 1,me All 1,molvis {Balls And Sticks} 1,show 0 1,show,prev 0 1,showatoms 1 2,atomnos {} 2,bondstyle {Balls And Sticks} 2,label Builder 2,me 0 2,molvis {Balls And Sticks} 2,show 0 2,show,prev 0 2,showatoms 1 All,show 0 regions {1 2}}

Descriptions
{4,label A-ML 2,type HYBRID 5,label Mlpotential previousdescription 1 6,label ACE 4,type SIMPLEACTIVELEARNING 7,label Workflows 1,gin {restraints,sumdifdist,+,n 0 ams.irc.convergence.gradients 0.001 band.response.method None ams.properties.pespointcharacter 0 adf.poltddft.kgrid 9.0 qe.system.assume_isolated Auto simple_active_learning.activelearning.successcriteria.energy.relative 0.005 adf.response.frequencies.nvals 1 qe.properties.bandstructure 0 forcefield.unlocked 1 constraints,freezestrain {} adf.poltddft.frqbeg {} ase.python.type amspython reactions_discovery.moleculardynamics.nanoreactor.initialradius {} ams.vibrationalanalysis.modetracking.hessianguess {Calculate With Fast Engine} lfdft.soctype.shell1 ZORA xc.experts 0 simple_active_learning.activelearning.reasonablesimulationcriteria.temperature.enabled 1 lfdft.soctype.shell2 ZORA conformers.task Generate ams.moleculardynamics.shake.converger2 1e-08 band.multisecantconfig.initialsigman 0.1 convert.to.json 1 esrga None xc.ip {} adf.xes.allxesmoments 0 cosmors.logp.dichloromethane.water 0 ams.moleculardynamics.reactionboost.bondbreakingrestraints.gaussianwell.sigma 1.0 print.scf.fmat 0 allow.0_badscf 0 ams.irc.step 0.2 fcf.spectrum.type Absorption adf.sftddft 0 cosmors.solubility.benzene 0 band.convergence.spinflipregion {} qe.dos.nk1 1 cpl.orbital 0 qe.dos.nk2 1 qe.dos.broadeningtype Default magnetic.fitaoderiv 0 qe.dos.nk3 1 nmr.out.1_iso 0 band.dos.max {} band.restart.file {} simple_active_learning.machinelearning.committeesize 1 vasp.kpointsfile {} reactions_discovery.productranking.enabled 1 band.solvation.charge.method CONJ ord.lifetime {} adf.title {*** (NO TITLE) ***} qe.system.edir {Not Set} ams.irc.maxiterations 300 ams.restraints.finfinity 1.0 cpl.scf.1iter {} print.scf.pop 1 vasp.hubbardj.Ti 0.0 ams.pesexploration.saddlesearch.minmodemethod dimer ams.moleculardynamics.reactionboost.nonbondedrestraints.exponential.sigma 1.0 aoresponse.vroa 0 band.kgrpx 5 fde.energy 0 selectexcitation.useoccupied {} oled-properties.transferintegrals.include.cutoff 4.0 nmr.temperature 298.15 ams.moleculardynamics.barostat.tau {} qe.system.ecutvcut 0.0 excitation.elowocc {} reactions_discovery.moleculardynamics.nanoreactor.minvolumefraction 0.6 simple_active_learning.machinelearning.m3gnet.custom.maxl 3 adf.excitations.rokstddfttype.calculate SS adf.rose.version {Not Set} band.newresponse.nfreq 5 simple_active_learning.machinelearning.m3gnet.custom.maxn 3 band.relativity.level Scalar dftb.solvation.usegsasa 1 qe.electrons.mixing_beta 0.3 band.bfield.method NR_SDOTB ams.vibrationalanalysis.normalmodes.scanmodes 0 band.scf.mixing 0.075 fcf.modes-0 0 adf.xes.allxesquadrupole 0 ams.replay.file {} fcf.modes-1 0 band.solvation.enabled 0 gfnff.runtype {Geometry Optimization} negf.lead {} dftb.kspace.quality Auto ams.elastictensor.convergencequality Good band.bader.savebasins 0 adf.etsnocv.tvanalysis 0 simple_active_learning.activelearning.reasonablesimulationcriteria.energyuncertainty.maxvalue 0.015 dftb.properties.excitations.tddftbgradients.excitation {} negf.gatevoltage 0.0 dftb.periodic.dos.emax 0.75 runscript {} conformers.equivalence.crest.energythreshold 0.05 qe.system.degauss 0.0 adf.scf.roscf.alpha {0.5 0.5 0.5} oled-deposition.deposition.timestep 1.0 band.bfield.dipoleatom 1 ams.vibrationalanalysis.modetracking.toleranceforbasis 0.0001 selectexcitation None simple_active_learning.activelearning.save.trainingdirectories Latest qe.workfunction.idir 3 cpl.xalpha 0 openbabel.unlocked 1 solvation.charged.1method CONJ dftb.periodic.bandstructure.usesymmetry 1 simple_active_learning.activelearning.steps.linear.start 10 adf.scf.diis.cyc 5 band.bandstructure.fatbands 1 excitation.elowvirt {} xc.hfxc {} band.rihartreefock.quality Auto qe.phonons.bandstructure.qpointstype AMS ams.pesexploration.saddlesearch.maxiterations 400 ams.restraints.profile Harmonic integration.2_acc3 {} band.newresponse.activeespace 5.0 band.newresponse.components {} band.kspace.quality Auto adf.hyperpol.freq1 0.0 supercell,1,1 2 vasp.hubbardu.O 3 band.kspace.type Regular adf.xes.enabled 0 dftb.periodic.bandstructure.fatbands 1 adf.hyperpol.freq2 0.0 supercell,1,2 0 cosmors.solubility.pressure 1.0 adf.hyperpol.freq3 0.0 supercell,1,3 0 ams.engineaddons.d3dispersion.sr6 {} ams.moleculardynamics.shake.convergerv 1e-08 cpl.sd 0 chain.sdf.sort 0 adf.scf.diis.cxx 25.0 adf.gpu.enabled 0 ams.loadsystem.section Molecule adf.fragoccupations {} reactions_discovery.networkextraction.extractfromfailedmdjobs 0 dftb.periodic.effectivemass.enabled 0 ams.geometryoptimization.coordinatetype Auto basis,Ti {} adf.excitations.nto 0 band.dos.min {} print.alleps 0 mcd.direct 1 spinorbit.1_axis Z xc.gga.1_gga None conformers.output.rkf 1 adf.qtaim.enabled 0 reactions_discovery.moleculardynamics.numsimulations 4 nmr.allc 0 band.diis.clarge 20.0 qe.system.x_gamma_extrapolation 1 negf.biasstart {} nmr.allh 0 adf.etsnocv.ekmin 2.0 ams.thermo.temperatures 298.15 constraints,latticescan,v,scale 1 oled-deposition.molecule.systemname 0 ams.moleculardynamics.reactionboost.targetsystem {} ams.moleculardynamics.initialvelocities.file {} reactions_discovery.productranking.writepaths 1 ams.properties.stresstensor 0 qe.pseudopotentialsframe {} print.ovlbas 0 excitation.diagmethod Davidson nmr.allp 0 qe.kpoints {} adf.restart.noscf 0 adf.qmfq.fderesp 0 fukui.plus 0 ams.system.electrostaticembedding.efield1 0.0 conformers.output.sdf 1 ams.system.electrostaticembedding.efield2 0.0 adf.fragmetaggatoten 0 ams.neb.optimizelattice 0 ams.system.electrostaticembedding.efield3 0.0 excitedgo.trip_grads {} ams.vibrationalanalysis.absorptionspectrum.frequencygridpoints 400 adf.bondorders.printtolerance 0.2 neb.kpower 0.0 qe.sk1 0 qe.sk2 0 adf.relativity.level Scalar ams.moleculardynamics.reactionboost.bondmakingrestraints.type Erf fukui.charge 1.0 qe.sk3 0 ord.niter {} ams.engineaddons.wallpotential.enabled 0 qe.recommended.ecutwfc {} ams.moleculardynamics.binlog.pressuretensor 0 oled-properties.occupationsmearing Ions xlsx.hessianunit Ha/Bohr^2 solvation.solv.6cav1 0.0067639 dftb.periodic.dos.emin -0.75 ams.irc.minenergyprofile 0 ams.phonons.method Auto cvndft.rcvdft.damporbrelax {} cpl.orbitalcrit 1e19 ams.neb.spring 1.0 dftb.solvation.solvent None Untitled,charge 0.0 adf.aromaticity 0 neb.optmethod Local xc.lda.3_stoll 0 mecp.calculate 0 ams.vibrationalanalysis.normalmodes.modeselect.imfreq 0 fcf.translate 1 cosmors.p1 1.0 cosmors.p2 1.0 band.xc.rpa None band.selectedatoms {} simple_active_learning.machinelearning.mace.stagetwo.start 0.8 vasp.xc Auto dftb.periodic.dos.nsteps 300 qe.control.lelfield 0 negf.energygridmax 5 ams.moleculardynamics.timestep 0.25 adf.excitontransfer.output {All Couplings} print.scf.pmat 0 conformers.equivalence.rmsd.energythreshold 0.05 ams.moleculardynamics.reactionboost.bondmakingrestraints.gaussianwell.welldepth 1.0 restraints,wall,halfwidth 1.0 dftb.periodic.effectivemass.kpointcoord {} constraints,latticescan,v,n 0 conformers.equivalence.ams.distancethreshold 0.1 band.solvation.scf VAR nmr.gfactors 0 simple_active_learning.activelearning.steps.geometric.start 10 coords.periodicity None vasp.potcarlibrary {} dftb.scc.iterations 500 adf.conceptualdft.domains.ensemble Canonical fragments 0 xc.lda.2_alpha 0.7 pointcharges {} qe.kpointsfield {} ams.vibrationalanalysis.normalmodes.modeselect.lowfreqnoim {} qe.dos.nbnd {} oled-properties.coresperjob 8 adf.rose.mode None ams.vibrationalanalysis.normalmodes.modeselect.freqrange.max {} stdatddft.grimmebeta {} ams.vibrationalanalysis.absorptionspectrum.linewidth 200.0 band.electronhole.spinindex {} excitedgo.dipole 0 integration.nouter {} oled-properties.relax All simple_active_learning.machinelearning.m3gnet.modeldir {} restraints,sumdifdist,-,n 0 band.solvation.solvent.name Water cvndft.iteration {} supercell,2,1 0 supercell,2,2 2 supercell,2,3 0 dftb.scc.converge.charge 1e-08 ams.vibrationalanalysis.modetracking.updatemethod {Not Set} adf.excitontransfer.fullrun 0 band.dos.storecoopperbaspair 0 solvation.coskfatoms {} adf.symmetrytolerance 1e-07 acerxn.intermediategeneration.amsoptions.keepamsfiles 0 ams.pesexploration.basinhopping.steps 20 cosmors.t1 298.15 stdatddft.grimmetpmin {} band.programmer.usesharedmemory 1 cosmors.t2 298.15 negf.leadlattice {} forcefield.type UFF ams.raman.freqrange-0 {} qe.dos.degauss {} qe.useregionsfortypes 0 ams.raman.freqrange-1 {} ams.thermo.lowfrequencycorrector.alpha 4.0 ams.phonons.bandstructure 1 simple_active_learning.machinelearning.mace.stagetwo.enabled 1 solvation.charged.locosmodist 5.0 cosmors.np 10 cosmors.boilingpoint 0 polar.lifetime {} qe.hubbardinput {} qe.phonons.bandstructure.kpathfinderconvention Setyawan-Curtarolo cosmors.nt 10 band.diis.nvctrx 20 solvation.solv.1eps {} band.cpvector 128 ams.molecules.adsorptionsupportregion {} ams.vibrationalanalysis.excitationsettings.excitationfile {} ams.pesexploration.basinhopping.displacement 0.5 adf.nuclearmodel {Point Charge} disk.fit 1 fukui.minus 0 stdatddft.grimmepertc 1 solvation.disc.2leg {} adf.scf.roscf.alpha-0 0.5 vasp.vdw Disable adf.scf.roscf.alpha-1 0.5 ams.normalmodes.blockdisplacements.blockregion {} adf.scf.roscf.alpha-2 0.5 cosmors.solubility.meltingpoint {} ams.system.bondorders 1 neb.nspring constant constraints,seldistance,n 0 ams.task {Single Point} adf.conceptualdft.domains.border 7.0 cosmors.solubility.file {} nbo.property None negf.energygridmin -5 ord.accel 1 solvation.sm12solvent WATER adf.mbpt.formalism Auto adf.excitontransfer.filteredcouplings.mincoupling 0.1 simple_active_learning.machinelearning.m3gnet.custom.numneurons 64 cosmors.logp.benzene.water 0 adf.unrestricted 0 simple_active_learning.machinelearning.nequip.custom.metricskey validation_loss ams.moleculardynamics.trajectory.tprofilegridpoints 0 fcf.yes 0 cpl.responding {} adf.excitations.fullkernel 0 neb.maxforce {} conformers.filter.maxenergy {} negf.leadbonds {} ams.moleculardynamics.replicaexchange.nreplicas 1 chain.type {Current Molecule} band.multisecantconfig.maxvectors 20 band.pedanocv.enabled 0 oled-properties.numadditionalorbitalenergies 1 adf.scf.accelerationmethod ADIIS ams.pesexploration.basinhopping.displaceatomsinregion {} adf.cm5 0 vasp.hubbardj.O 0.0 ams.moleculardynamics.preserve.angularmomentum 1 simple_active_learning.machinelearning.m3gnet.universalpotential.graphlayer1 0 ams.vibrationalanalysis.modetracking.toleranceforspectrum 0.01 adf.poltddft.lambda 1.0 ams.normalmodes.hessian Auto simple_active_learning.machinelearning.m3gnet.universalpotential.graphlayer2 0 ams.vibrationalanalysis.normalmodes.modeinputformat File simple_active_learning.machinelearning.m3gnet.universalpotential.graphlayer3 1 ams.vibrationalanalysis.normalmodes.modeselect.freqrange.min {} nmr.scf.conv {} adf.response.frequencies.max 0.0 lfdft.bfield {0.0 0.0 0.0} basis,O {} adf.scf.converge.scfcnv {} packmol.nloop 50 ams.gcmc.accessiblevolume 0.0 integration.muwpyr {} qe.kpointstype Automatic ams.neb.restart {} fcf.spectrum.lineshape Stick adf.bondorders.printall 0 qe.magneticanisotropyenergy.kpointsfield {} adf.dependency.enabled 0 qe.system.eopreg 0.1 showoutput 0 simple_active_learning.parallellevels.cores 0 adf.poltddft.ngrid 180 fde.regions {} response.hypfreq 0.0656 dftb.kspace.analytical 1 qe.system.smearing Gaussian qe.magneticanisotropyenergy.kpointstype {As Main Calculation} fcf.state {} acerxn.fragments {} geometry.frequencies.ramanrangeHigh 10000 ord.xc ALDA qe.magneticanisotropyenergy.nk1 1 qe.system.tot_magnetization {} chain.sdf.postjobrms {} adf.cdft.stepsize 0.5 qe.magneticanisotropyenergy.nk2 1 0,ams.system.charge 0.0 simple_active_learning.activelearning.save.trajectories Latest adf.excitations.lowest 10 qe.magneticanisotropyenergy.nk3 1 ams.moleculardynamics.reactionboost.bondbreakingrestraints.taper.maxdistance 0.0 fde.ggapotxfd implicit qe.magneticanisotropyenergy.pseudopotentials.directory {} adf.conceptualdft.domains.display 0.005 dftb.solvation.surfacegrid 230 linearscaling.5_epsmp {} runscript.prolog {} oled-properties.system.electrostaticembedding.efield1 0.0 reaxams.taperbo 0 ams.engineaddons.d4dispersion.functional PBE oled-properties.system.electrostaticembedding.efield2 0.0 polar.niter {} oled-properties.system.electrostaticembedding.efield3 0.0 qe.system.nspin None reactions_discovery.networkextraction.print.maxreactionorder 4 vasp.kpointsorigin Monkhorst-Pack ams.moleculardynamics.reactionboost.bondmakingrestraints.harmonic.forceconstant 0.5 neb.buttons {} supercell,3,1 0 supercell,3,2 0 supercell,3,3 2 restraints.yes 0 simple_active_learning.machinelearning.mace.foundation.type MACE-MPA-0 oled-deposition.deposition.constrainhxbonds 1 ams.moleculardynamics.reactionboost.bondmakingrestraints.gaussianwell.sigma 1.0 cpl.hyperfine.enabled 0 constraints,blocks {} ams.pesexploration.structurecomparison.distancedifference 0.1 xc.gga.3_ggac implicit forcefield.guibonds 1 adf.relativity.formalism ZORA ams.geometryoptimization.convergence.gradients 0.001 band.scf.iterations 300 band.effectivemass.numbelow 1 ams.neb.intermediates {} solvation.div.1ndiv {} dftb.resourcesdir {} vasp.wavecarfile {} ams.pesexploration.structurecomparison.neighborcutoff {} band.newresponsescf.ncycle 20 ams.pesexploration.dynamicseedstates 1 xc.ipb {} mopac.solvation.nspa 42 simple_active_learning.activelearning.initialreferencedata.load.frompreviousmodel 1 ase.arguments {} ams.moleculardynamics.crestmtd.width {} ams.geometryoptimization.convergence.quality Custom ams.gcmc.mindistance 0.3 dftb.periodic.effectivemass.numbelow 1 adf.conceptualdft.domains.enabled 0 fragments.checkcharges 1 fcf.spectrum.hwhm 100.0 restraints,angle,n 0 qmfq.repulsion 0 band.kspace.symmetric.kinteg {} ams.engineaddons.d4dispersion.enabled 0 adf.conceptualdft.enabled 0 ams.vibrationalanalysis.type {Not Set} main.0_template AMS_Defaults memory.shared 1 adf.somcd 0 stdatddft.grimmeaex {} vasp.chgcarfile {} cpl.scf.3conv {} ams.vibrationalanalysis.normalmodes.modeselect.modenumber {} nmr.fxc 0 mopac.properties.pka 0 ams.moleculardynamics.reactionboost.rmsdrestraint.type None adf.rism.solvent None xlsx.pressureunit GPa mopac.properties.staticpolarizability 0 band.newresponsescf.diis.mixingfactor 0.2 integration.mulout {} adf.excitontransfer.localize {Occupied Only} ord.conv {} adf.response.frequencies.min 0.0 qe.dos.kpointstype {As Main Calculation} conformers.equivalence.ams.energythreshold 0.2 ams.geometryoptimization.initialhessian.file {} raman.calculate 0 adf.dependency.bas 0.0001 response.higherdisp 0 ams.engineaddons.repulsion.epsilon 0.01 adf.conceptualdft.electronegativity 0 xlsx.energyunit Hartree dftb.model GFN1-xTB adf.focdft.electrontransfer.blockkey 0 adf.scf.diis.n 10 solvation._noass 0 reactions_discovery.moleculardynamics.type {Nano Reactor} restraints,dihedral,n 0 ams.pesexploration.loadenergylandscape.path {} solvation.solv.4emp {} xc.rangesep.gamma {} fde.approximant PW91K magnetic.niter {} adf.rose.exponent {} band.usesymmetry 1 band.gw.selfenergy GW adf.frame.modstartpot {} simple_active_learning.activelearning.atend.retrainmodel 0 ams.moleculardynamics.reactionboost.bondbreakingrestraints.gaussianwell.welldepth 1.0 reactions_discovery.moleculardynamics.latticedeformation.temperature 500.0 solvation.sm12espgridorder 19 adf.adddiffusefit 0 forcefield.gaff.atomtyping.antechamberintegration 0 reactions_discovery.productranking.temperature 298.0 multiplesystems 1 negf.bulk 2 adf.qtaim.analysislevel Normal negf 0 adf.gw.linearmixing-0 {} ams.vibrationalanalysis.modetracking.tolerancefornorm 0.0005 band.softconfinement.quality Auto adf.rihartreefock.dependencythreshold 0.001 chain.systemsfrom Trajectory adf.a1fit 10.0 linearscaling.4_epsvc {} selectexcitation.scaledzora 0 qe.system.nbnd {} ams.moleculardynamics.barostat.type None ams.transitionstatesearch.modetofollow 1 polar.accel 1 print.low 0 ams.geometryoptimization.maxrestarts 0 ams.moleculardynamics.cosineshear.enabled 0 adf.iqa.print normal ams.normalmodes.symmetricdisplacements.type All adf.poltddft.frqend {} save.4_tape15 0 band.gw.converge.density-0 1e-08 band.gw.converge.density-1 1e-05 adf.cdft.metric 0 ams.irc.direction Both qmfq.qmregion {} Pdb::solvent None mopac.runtype {Geometry Optimization} response.vanderwaals 10 band.oldresponse.berger2015 0 band.pedanocv.eigvalthresh 0.001 oled-properties.transferintegrals.exclude.cutoff 4.0 ams.vibrationalanalysis.normalmodes.modefile {} simple_active_learning.activelearning.successcriteria.forces.enabled 1 adf.restart.spinflip {} oled-properties.restart {} ams.moleculardynamics.reactionboost.nonbondedrestraints.type None neb.images 8 nosymfit 0 magnetic.xc ALDA chain.sdf.n {} excitation.oscstrength {} ams.neb.preoptimizewithidpp 0 ams.moleculardynamics.reactionboost.rmsdrestraint.erf.maxforce 0.05 fde.relaxpostscf 0 magnetic.calculate None band.newresponsescf.coapproachboost 0 ams.moleculardynamics.crestmtd.height {} qe.hubbardu.projector ortho-atomic simple_active_learning.activelearning.reasonablesimulationcriteria.distance.minvalue 0.6 ams.neb.jacobian {} cosmors.solubility.cpfusion {} band.xc.dfthalf.prepare 0 oled-properties.transferintegrals.type Fast conformers.equivalence.rmsd.rmsdthreshold 0.125 fcf.modes {0 0} reactions_discovery.moleculardynamics.latticedeformation.minvolumefraction 0.3 fcf.numericalquality Normal band.bzpath.path {} simple_active_learning.activelearning.initialreferencedata.load.directory {} adf.rism.solute.boxsizex {} qe.system.exx_fraction {} adf.rism.solute.boxsizey {} adf.rism.solute.boxsizez {} simple_active_learning.activelearning.fromscratchtraining.probability 0.1 print.fmat 0 adf.etsnocv.enocv 0.05 adf.scf.iterations 300 qe.magneticanisotropyenergy {} adf.excitations.sfoanalysis 0 hybrid.energy.dynamicfactors Default qe.dos.broadeningwidth 0.01 ams.moleculardynamics.checkpoint.frequency 1000 cpl.hyperfineatoms {} polar.aoresponse 0 ams.properties.bondorders 0 adf.xc.rpa None adf.excitations.hda_cutoff 10000000.0 adf.qmfq.molcharge 0.0 adf.print.etsnocv 0 band.xc.dfthalf.selfconsistent 1 reactions_discovery.moleculardynamics.restart.nsteps {} dftb.occupation.temperature 300.0 dftb.scc.orbitaldependent Auto simple_active_learning.machinelearning.m3gnet.custom.cutoff 5.0 ams.vibrationalanalysis.normalmodes.modeselect.full 0 mlpotential.numthreads {} ams.moleculardynamics.reactionboost.bondmakingrestraints.erf.maxforce 0.05 hybrid.task {Geometry Optimization} response._AllComponents 1 ams.engineaddons.repulsion.sigma 0.55 solvation.div.2min {} ams.vibrationalanalysis.vstrestartfile {} tails.1_fit 0 qe.magneticanisotropyenergy.pseudopotentials.family SSSP-Efficiency band.negf.sc {Not self consistent} qe.bandstructure.sk1 0 adf.gui.integration Auto qe.bandstructure.sk2 0 vasp.hubbardl.O d qe.bandstructure.sk3 0 ams.moleculardynamics.initialvelocities.type Random mopac.solvation.solvent.rad {} ams.vibrationalanalysis.normalmodes.modeselect.lowir {} solvation.sm12printscrf 0 task {Single Point} band.bandstructure.deltak 0.1 band.bfield.dipole 0 dftb.link 1 ams.engineaddons.pressure 0.0 vasp.occupation Gaussian band.bandstructure.usesymmetry 1 ams.moleculardynamics.reactionboost.bondmakingrestraints.erf.forceconstant 0.5 magnetic.accel 1 adf.cdft.gst21 {} dftb.periodic.bandstructure.enabled 1 mlpotential.unrestricted 0 band.diis.dimix 0.2 negf.energygridnum 200 ams.neb.climbing 1 ams.gcmc.pressure 0.0 oled-deposition.lammpsoffload.usegpu 0 locorb None band.gw.selfconsistency G0W0 print.functions 1 ams.pesexploration.job {Not Set} ams.moleculardynamics.calcpressure 0 occupation 0 acerxn.runinfo.steps All ams.moleculardynamics.reactionboost.bondbreakingrestraints.harmonic.forceconstant 0.5 mlpotential.runtype {Geometry Optimization} simple_active_learning.activelearning.reasonablesimulationcriteria.energyuncertainty.enabled 0 xc.dispersion {} band.mbpt.sigmafunctionalparametrization S1re integration.multiply 1.0 adf.rose.fragmentfile {} qe.workfunction.npt {} dftb.unpairedelectrons 0 qe.magnetization {} simple_active_learning.machinelearning.mace.losscoeffs.forcesscalefactor 100.0 ase.file {} constraints,atoms {} band.gw.diis 10 geometry.frequencies.ramanrangeLow 0 band.newresponse.densitycutoff 0.001 ams.moleculardynamics.cosineshear.profileaxis Z band.propertiesatnuclei.vxc 0 band.solvation.charge.corr 1 adf.poltddft.cutoff 4.0 response._AllTensor Dipole xc.omegafactor {} dftb.properties.excitations.tddftb.calc None integration.1_acc2 {} lfdft.mo1 {} nmr.ghosts {} lfdft.mo2 {} cosmors.logp.octanol.water 0 simple_active_learning.task {Molecular Dynamics} ams.moleculardynamics.reactionboost.nsteps 500 qe.pseudopotentials.functional PBE simple_active_learning.machinelearning.mace.model Foundation packmol.tolerance 2.5 reaxams.forcefield {} print.sfo.orbpop 1 ams.moleculardynamics.reactionboost.rmsdrestraint {} constraints,coordsx {} adf.gw.diis 10 simple_active_learning.machinelearning.nequip.custom.numlayers 4 constraints,coordsy {} band.periodicsolvation.nstar 4 qe.dos.sk1 0 qe.system.occupations Fixed ams.moleculardynamics.reactionboost.region {} constraints,coordsz {} qe.magneticanisotropyenergy.pseudopotentials.functional PBE ams.replay.frames {} qe.dos.sk2 0 band.propertiesatnuclei.v 0 qe.dos.sk3 0 ams.numericalphonons.automaticbzpath 1 reactions_discovery.moleculardynamics.buildsystem.equilibration 0 ams.thermo.lowfrequencycorrector.frequency 100.0 solvation.surf.1_surf Delley qe.electrons.mixing_ndim 8 ams.engineaddons.d4dispersion.a1 {} ams.engineaddons.d4dispersion.a2 {} magnetic.old 0 ams.irc.maxpoints 100 ams.raman.freqrange {{} {}} oled-deposition.deposition.temperature 600.0 loadengine.task {} adf.relativity.spinorbitmagnetization {Collinear Z} allow.fractional 0 ams.pesexploration.bindingsites.distancedifference -1.0 qe.dos.ngauss Default simple_active_learning.machinelearning.mace.stagetwo.learningrate 0.001 band.bfield.bx 0.0 band.dependency.basis 1e-08 band.bfield.by 0.0 vasp.pp.Ti {} qe.system.ecutfock {} adf.gw.printallsolutions 0 band.bfield.bz 0.0 reactions_discovery.moleculardynamics.buildsystem.enabled 1 solvation.disc.1sc {} simple_active_learning.activelearning.reasonablesimulationcriteria.gradientsuncertainty.enabled 0 oled-properties.transferintegrals.include.metric Atoms oled-deposition.box.size {60.0 60.0 120.0} ams.moleculardynamics.trajectory.writeenginegradients 0 ord.calculate 0 adf.basis.type DZ simple_active_learning.activelearning.fromscratchtraining.epochmultiplier 5.0 simple_active_learning.machinelearning.nequip.custom.lmax 1 adf.conceptualdft.domains.threshold 0.001 notebook.mainpage ADF band.effectivemass.kpointcoord {} simple_active_learning.machinelearning.mace.modelfile {} ams.enginerestart {} ams.engineaddons.d3dispersion.a1 {} ams.properties.gradients 0 band.restart.dos 0 ams.engineaddons.d3dispersion.a2 {} save.3_tape13 0 ams.irc.restart.file {} cosmors.logp.t 298.15 ams.vibrationalanalysis.excitationsettings.singlet {} qe.properties.magneticanisotropyenergy 0 polar.fitaoderiv 0 symfit 1 qmfq.fragmentsframe {} adf.vectorlength {} ams.vibrationalanalysis.resonanceraman.lifetime 0.00045 band.dfthalf.atoms {} vasp.hubbardl.Ti Disable adf.excitations.hda 0 ams.pesexploration.writehistory Converged dimqm.method None amsbatch.systemsfromtrajectory.frames {} acerxn.product {} ams.gcmc.volumeoption Free ams.moleculardynamics.crestmtd.addenergy 0 adf.cdft.constraintsframe {} cosmors.solubility.type Solid adf.rism.outlistf 0 magnetic.lifetime {} forcefield.uff.library UFF ams.numericalphonons.bzpath.path {} simple_active_learning.activelearning.reasonablesimulationcriteria.gradientsuncertainty.maxvalue 0.5 geometry.frequencies.ramanrange 0 adf.gw.nstates 5 adf.excitations.rokstddft 0 simple_active_learning.machinelearning.mace.losscoeffs.energyscalefactor 0.1 bzpath.dftb {} qmfq.fqtypes {} ams.moleculardynamics.cosineshear.flowdirection-0 1.0 adf.occupations.integeraufbau 0 qe.system.dftd3_version 3 ams.moleculardynamics.cosineshear.flowdirection-1 0.0 adf.scf.roscf.blockkey 0 band.gui.integration Auto ams.moleculardynamics.cosineshear.flowdirection-2 0.0 ams.neb.climbingthreshold 0.0 vasp.incarfile {} ams.normalmodes.rescanfreqrange {-10000000.0 10.0} ams.normalmodes.blockdisplacements.angulardisplacement 0.5 packmol.seed 0 adf.poltddft.velocity 0 ams.tsrc.n 0 adf.excitations.rokstddfttype.sutype SF-TDA forcefield.gaff.forcefieldparameters {} adf.cdft.maxiter 200 band.hubbardu.printoccupations 1 adf.hyperpol.2np1 Yes ams.eon.energylandscape {} adf.poltddft.hda_fitted 0 oled-deposition.lammpsoffload.useopenmp 0 mopac.scf.campkingconverger 0 dftb.runtype {Geometry Optimization} simple_active_learning.activelearning.steps.geometric.numsteps 10 constraints,latticescan,a,n 0 reactions_discovery.networkextraction.mdtrajectories {} ams.pesexploration.saddlesearch.displacemagnitude 0.1 reactions_discovery.moleculardynamics.latticedeformation.numcycles 10 adf.excitations.esestdm 0 ams.moleculardynamics.barostat.equal None ams.gcmc.iterations {} simple_active_learning.activelearning.save.referencedata Latest ams.moleculardynamics.reactionboost.bondmakingrestraints.hyperbolic.forceconstant 0.5 ams.loadsystem.file {} hybrid.capping.distance -1.0 adf.poltddft.nfreq 100 adf.qtens 0 mopac.solvation.solvent.eps {} band.quality Normal vanderwaals.calculate 0 band.oldresponse.isz 0 dftb.fragments.frame {} dhyperpol.label1 {} dftb.properties.excitations.tddftb.upto {} lennardjones.runtype {Single Point} simple_active_learning.activelearning.save.referencecalculations None adf.mbpt.fitsetquality Auto acerxn.activeatomscomment {0 atoms} adf.scf.converge.sconv2 {} band.softconfinement.delta {} adf.cdft.threshold 1e-10 vasp.ldau 0 band.bandstructure.automatic 1 band.scf.method {Multi Stepper} ams.moleculardynamics.trajectory.samplingfreq 100 ams.vibrationalanalysis.resonanceraman.incidentfrequency {} band.newresponsescf.lowfreqalgo 1 band.solvation.cvec EXACT reactions_discovery.networkextraction.enabled 1 ams.moleculardynamics.reactionboost.rmsdrestraint.gaussianwell.welldepth 1.0 band.scf.multistepperpresetpath DFTB/default2023.inc disk.basis 1 solvation.template.singlepoint 0 adf.excitations.cdspectrum 0 band.newresponsescf.criterion 0.001 integration.muvpyr {} negf.leadleft.x -8.0 adf.scf.diis.bfac 0.0 conformers.inputconformersset {} adf.rose.additional_virtuals_cutoff 2.0 ams.phonons.dos 1 fde.cjcorr {} cpl.allc 0 constraints,distance,n 0 adf.quality Normal reactions_discovery.networkextraction.print.minreactionsthreshold 3 polar.conv {} band.periodicsolvation.removepointswithnegativez 0 simple_active_learning.activelearning.reasonablesimulationcriteria.energyuncertainty.normalization {} adf.rism.solute.boxgridx {} qe.pdos.enabled 1 adf.rism.solute.boxgridy {} adf.rism.solute.boxgridz {} acerxn.engine ForceField cpl.allh 0 cosmors.solubility.t1 298.15 qe.properties.workfunction 0 cosmors.solubility.t2 298.15 adf.focdft.electrontransfer.offdiagonalhfvalue 1.0 band.restart.scf 0 adf.tda 0 qe.dos.emax {} ams.pesexploration.numexplorers 1 cpl.allp 0 ams.pesexploration.saddlesearch.displaceatomsinregion {} solvation.template.densf 0 ams.irc.keepconvergedresults 1 oled-properties.embedding.cutoff 15.0 ams.properties.elastictensor 0 lfdft.l1 {} ord.giao 0 solvation.sm12espgridspacing 0.5 cosmors.solubility.nt 10 lfdft.l2 {} fde.fullgrid 0 vasp.spinpolarization 0 qe.phonons.dos.degauss 0.0 ams.moleculardynamics.replicaexchange.swapfrequency 100 excitation.elowoccvirt {} band.enforcedspinpolarization {} qe.electrons.mixing_mode Plain oled-properties.numselectedmoleculesperspecies {} ams.moleculardynamics.crestmtd.blockkey 0 adf.gpu.usedevices {} adf.poltddft.enabled 0 fde.details 0 ams.gcmc.usegcprefactor 1 ams.elastictensor.strainstepsize 0.001 ams.engineaddons.repulsion.enabled 0 qe.system.nqx1 {} coords.natural 0 neb.molecule.0 Initial qe.system.nqx2 {} qe.control.tefield 0 neb.molecule.1 Final qe.system.nqx3 {} oled-deposition.box.substrate Graphene adf.occinfofile {} allow.poshomo 0 disk.1_basis 0 ams.system.charge 0.0 negf.repetitions 2 ams.geometryoptimization.initialhessian.type Auto lfdft.n1 {} mcd.b1 {} allow.3_smallblocks 0 lfdft.n2 {} mcd.b2 {} ams.irc.initialhessian.file {} qe.dos.deltae 0.1 band.dos.calcdos 1 cosmors.solubility.ethoxyethane 0 lfdft.gs {} ams.properties.selectedregionforhessian {} adf.frame.spinocc {} acerxn.reactant {} vasp.nk1 1 acerxn.reactionfragments {} vasp.nk2 1 fcf.printing.verbose 0 ams.moleculardynamics.shake.shakeinitialcoordinates 1 vasp.nk3 1 adf.scf.diis.cx 5.0 adf.modifystartpotential.ids {} band.nuclearmodel {Point Charge} chain.sdf.align 0 adf.excitations.rokstddfttype.sdtype QSD-TDA integration.accout {} ams.moleculardynamics.trajectory.writemolecules 1 fcf.printing.fcfthresh 0.01 adf.aromaticity.maxring {} qe.dos.enabled 0 conformers.generator.rdkit.initialnconformers {} ams.engineaddons.d3dispersion.enabled 0 negf.biasend {} ams.moleculardynamics.barostat.duration {} adf.excitontransfer.secondorder 0 ams.irc.maxircsteps {} ams.pesexploration.optimizer.convergedforce 0.005 constraints,latticescan,b,n 0 excitation.ehighvirt {} ams.system.electrostaticembedding.multipolepotential.chargewidth -1.0 xc.potential LDA ams.numericalphonons.stepsize 0.04 adf.basis.core Large simple_active_learning.parallellevels.committeemembers 1 lfdft.degeneracythreshold 0.001 conformers.generator.method RDKit polar.cyc 1 fde.ggapotcfd implicit vasp.precision Normal dimqm.localfield 0 ams.moleculardynamics.preserve.momentum 1 dftb.periodic.bandstructure.automatic 1 band.unrestricted 0 tails.0_bas 0 ams.transitionstatesearch.final -1 adf.spinorbitmagnetization.strength 0.2 simple_active_learning.machinelearning.m3gnet.universalpotential.final 1 acerxn.runinfo.restartdir {} ase.import {} simple_active_learning.machinelearning.mace.stagetwo.losscoeffs.forcesscalefactor 100.0 cpl.gamma.value {} fcf.rotate 1 ams.moleculardynamics.reactionboost.bondedrestraints.harmonic.forceconstant 0.5 dftb.properties.excitations.tddftb.diagonalization Auto reaxams.nonreactive 0 dftb.kspace.regular.numberofpoints {} ams.vibrationalanalysis.modetracking.trackingmethod {Overlap Initial} ams.geometryoptimization.restartdisplacement 0.05 ams.moleculardynamics.reactionboost.bondbreakingrestraints.erf.maxforce 0.05 solvation.scf.2_how ALL adf.transferintegrals 0 ams.vibrationalanalysis.absorptionspectrum.spectrumoffset relative dftb.properties.excitations.singleorbtrans.enabled 0 ams.moleculardynamics.reactionboost.bondbreakingrestraints.type Erf openbabel.task Minimize qe.dos.emin {} ams.engineaddons.wallpotential.radius 30.0 band.electronhole.bandindex {} solvation.atomicradii Allinger conformers.filter.removenonminima 0 mcd.ab 0 mlpotential.parameterdir {} vasp.ldauj {0.0 0.0 0.0 0.0} ams.engineaddons.wallpotential.gradient 10.0 solvation.template.maxiter {} vasp.ldaul {Disable d Disable d} qe.bandstructure.k_pointslabels {} qe.phonons.bandstructure.q_pointslabels {} ams.engineaddons.d4dispersion.s6 {} chain.sdf.noresultfiles 0 solvation.c-mat.1_how POT ams.moleculardynamics.trajectory.engineresultsfreq 0 ams.engineaddons.d4dispersion.s8 {} adf.atomicchargestypeforams Mulliken magnetic.cyc 1 ams.engineaddons.d4dispersion.s9 {} acerxn.intermediategeneration.amsoptions.keepamsrunning 1 adf.rism.3dclosure KH ams.neb.mapatomstocell 1 adf.rihartreefock.fitsetquality Auto solvation.solvent None adf.esp-chelpg 0 solvation.scf.1_when VAR print.sfositeenergies 0 vasp.ldauu {0.0 3 0.0 3} ams.moleculardynamics.reactionboost.rmsdrestraint.harmonic.forceconstant 0.5 moleculetab.0 Mol-1 bzpath.band {} vasp.energychoice {Free Energy} ams.neb.interpolateshortest 1 adf.basis.fittype Auto xc.gga.2_ggax implicit ams.properties.phonons 0 adf.gw.enabled 0 qe.system.ecutrho {} ams.tsrc {} adf.hyperpol.freqev1 {} band.gw.qphamiltonian KSF2 adf.hyperpol.freqev2 {} adf.hyperpol.freqev3 {} band.gw.niterations 10 solvation.solv.neql {} qe.pseudopotentials.family SSSP-Efficiency adf.focdft.frame {} ams.pesexploration.temperature 298.15 adf.xes.corehole {} xc.gga.postscf BP ams.engineaddons.d3dispersion.s6 {} ams.thermo.lowfrequencycorrector.momentofinertia 1e-44 title.title Untitled ams.engineaddons.d3dispersion.s8 {} dftb.scc.diis.minsamples -1 qe.electrons.diagonalization Davidson mcd.mcdout Minimal qe.task {Single Point} ams.vibrationalanalysis.absorptionspectrum.absorptionrange.max 4000.0 band.diis.ncycledamp 1 qe.magneticanisotropyenergy.sk1 0 conformers.equivalence.tfd.tfdthreshold 0.05 mcd.nmcdterm {} qe.magneticanisotropyenergy.sk2 0 conformers.inputmaxenergy {} qe.magneticanisotropyenergy.sk3 0 ams.moleculardynamics.initialvelocities.temperature {} ams.moleculardynamics.restart {} mopac.model PM7 forcefield.runtype {Geometry Optimization} solvation.disc.3tol {} reaxams.torsions Original adf.rihartreefock.quality Auto adf.restart.nosmear 0 ams.engineaddons.d3dispersion.damping BJ ams.properties.vroa 0 simple_active_learning.machinelearning.loadmodel {} ams.moleculardynamics.plumed.input {} simple_active_learning.activelearning.atend.rerunsimulation 1 hyperpol.calculate 0 restart.fullpathrestart 0 ams.system.electrostaticembedding.multipolepotential.chargemodel Point solvation.solv.nonelst 1 qe.electrons.electron_maxstep 100 ams.vibrationalanalysis.resonanceraman.ramanrange.max 2000.0 raman.xc ALDA restraints,wall,height 100.0 constraints,latticescan,c,n 0 geometry.0runtype {Single Point} adf.fragments.frame {} band.effectivemass.enabled 0 band.response.kernel ALDA simple_active_learning.machinelearning.mace.stagetwo.losscoeffs.energyscalefactor 100.0 adf.scf.diis.ok 0.5 ams.irc.convergence.step 0.001 simple_active_learning.activelearning.jobprefix {} linearscaling.6_progconv {} dftb.scc.method {Multi Stepper} oled-properties.embedding.charges DFT qmfq.qmtypes {} conformers.equivalence.crest.rmsdthreshold 0.125 solvation.charged.3iter {} ams.normalmodes.blockdisplacements.radialdisplacement 0.005 qe.system.xdm_a1 0.6836 ams.vibrationalanalysis.normalmodes.modeselect.largestdisplacement {} ams.neb.oldtangent 0 qe.system.xdm_a2 1.5045 ord.cyc 1 dftb.scc.multistepperpresetpath DFTB/default2023.inc restraints,wall 0 simple_active_learning.machinelearning.mace.custom.lmax 1 ams.moleculardynamics.shake.iterations 100 simple_active_learning.activelearning.successcriteria.forces.minr2 0.2 band.convergence.criterion {} reactions_discovery.moleculardynamics.nanoreactor.diffusiontime 250.0 ams.moleculardynamics.reactionboost.minbondchange 1.0 lennardjones.cutoff 15.0 solvation.charged.2conv {} qe.bandstructure.nbnd {} adf.cdft.constraintype Charge zfs 0 excitedgo.type Singlet mopac.solvation.solvent.name Water simple_active_learning.activelearning.reasonablesimulationcriteria.temperature.maxvalue 5000.0 dftb.properties.excitations.tddftb.davidsonconfig.atcharges Precalc adf.excitations.rokstddfttype.sstype S-TDA dftb.periodic.bzpath.path {} ams.moleculardynamics.reactionboost.bondbreakingrestraints.taper.mindistance 0.0 adf.dependency.fit 1e-10 ase.type File ams.vibrationalanalysis.resonanceraman.ramanorder 2 nmr.nmr.analysis {} xlsx.dipoleunit Debye dimqm.dimregion {} integration.accpyr {} adf.scf.lshift 0.0 ams.moleculardynamics.reactionboost.bondedrestraints.type None xlsx.gradientsunit Ha/Bohr adf.totalenergy 0 nbo 0 band.dos.calcpdos 0 ams.moleculardynamics.barostat.constantvolume 0 adf.gw.qphamiltonian KSF2 print.sfo.ovl 0 ams.gcmc.ensemble Mu-VT ams.moleculardynamics.reactionboost.rmsdrestraint.hyperbolic.forceconstant 0.5 band.restart.bandstructure 0 qe.dos.kpointsfield {} simple_active_learning.activelearning.successcriteria.energy.normalization {} ams.neb.optimizeends 1 ams.vibrationalanalysis.absorptionspectrum.absorptionrange.min -200.0 vasp.smearing 0.2 ams.irc.restart.redobackward 0 dimqm.fragmentsframe {} neb.k2 0.0 band.newresponse.freqlow 1.0 ams.normalmodes.rescanmodes 1 oled-deposition.deposition.nummolecules {} ams.moleculardynamics.reactionboost.bondbreakingrestraints.erf.forceconstant 0.5 qe.dos.k_pointsstep 0.05 scf.freeze {previous cycle} qe.bandstructure.kpointsfield {} qe.system.screening_parameter 0.106 dimqm.dimtypes {} ams.gcmc.temperature 300.0 ams.restraints.units Default scf.electronictemperature {} restraints,wall,show 1 ams.system.electrostaticembedding.multipolepotential.coordinates {} ams.moleculardynamics.reactionboost.bondbreakingrestraints.hyperbolic.maxforce 0.05 ams.neb.mol.initial -1 band.gw.linearmixing-0 {} adf.bondorders.typeforams Nalewajski-Mrozek-3 qe.bandstructure.k_pointsstep 0.05 disk.0_fit 0 simple_active_learning.machinelearning.m3gnet.learningrate 0.001 xc.modelpot None oled-deposition.box.substratesystem -1 ams.moleculardynamics.reactionboost.bondmakingrestraints.hyperbolic.maxforce 0.05 mlpotential.unpairedelectrons 0 qe.phonons.nq1 1 adf.poltddft.lifetime 0.1 ams.properties.vcd 0 qe.phonons.nq2 1 cvndft.tolerance {} units.angle Degree qe.phonons.nq3 1 ams.pesexploration.bindingsites.calculate 0 ams.geometryoptimization.convergence.step 0.01 ams.moleculardynamics.reactionboost.rmsdrestraint.gaussianwell.sigma 1.0 qe.phonons.dos.deltae 1.0 mcd.nb {} band.multisecantconfig.maxsigman 0.3 acerxn.intermediategeneration.formbondswithinfragment 0 ams.vibrationalanalysis.resonanceraman.ramanrange.min 0.0 constraints,angle,n 0 ase.runtype {Geometry Optimization} mcd.t1 {} integration.muasph {} mcd.t2 {} constraints,atomsx {} simple_active_learning.machinelearning.m3gnet.universalpotential.featurizer 0 dimqm.qmtypes {} constraints,atomsy {} cvndft.rcvdft.relaxbeta {} constraints,atomsz {} qe.phonons.dos.qpointstype Automatic ams.pesexploration.optimizer.maxiterations 400 constraints,regions {} adf.conceptualdft.domains.radius 0.0 reactions_discovery.productranking.reactionnetwork {} adf.gw.niterations 10 conformers.output.xyz 1 adf.basis.createoutput 0 ams.pesexploration.statesalignment.referenceregion {} packmol.ncycles 1 solvation.solv.5cav0 0.0 restraints,wall,coord 0.0 adf.scf.mixing 0.2 save.1_tape10 0 ams.numericaldifferentiation.nuclearstepsize 0.005 simple_active_learning.activelearning.successcriteria.energy.enabled 1 ams.moleculardynamics.reactionboost.change {Target Coordinate} ams.vibrationalanalysis.modetracking.hessianpath {} adf.excitontransfer.blockkey 0 neb.initialpath Auto polar.calculate 0 oled-properties.embedding.type DRF dftb.unlocked 1 allow.4_xc 0 qe.magneticanisotropyenergy.pseudopotentials.fullyrelativistic 1 mcd.nt {} adf.scf.oldscf 0 adf.excitations.xas 0 simple_active_learning.machinelearning.nequip.custom.rmax 3.5 qmfq.fqregion {} qe.nk1 1 reactions_discovery.moleculardynamics.nanoreactor.temperature 500.0 qe.nk2 1 band.zlmfit.quality Auto ams.geometryoptimization.maxiterations {} qe.nk3 1 ams.pesexploration.structurecomparison.removetranslation Auto qe.bandstructure.kpointstype AMS selectexcitation.usevirtual {} qe.phonons.dos.nq1 6 band.gw.niterations-0 10 qe.phonons.dos.nq2 6 oled-properties.transferintegrals.exclude.metric Atoms qe.phonons.dos.nq3 6 adf.excitontransfer.localcouplingsonly 0 adf.conceptualdft.analysislevel Normal vasp.vaspexec {} ams.moleculardynamics.barostat.scale XYZ ams.engineaddons.wallpotential.prefactor 0.01 band.bandstructure.energyabovefermi 0.75 simple_active_learning.activelearning.reasonablesimulationcriteria.distance.enabled 1 ams.vibrationalanalysis.normalmodes.modeselect.andor {Freq OR IR range} units.length Angstrom ams.moleculardynamics.preserve.centerofmass 0 adf.fullfock 0 simple_active_learning.machinelearning.m3gnet.custom.threebodycutoff 4.0 workflows.task {OLED Deposition} ams.moleculardynamics.trajectory.writevelocities 1 mlpotential.parameterfile {} dftb.scc.diis.maximumcoefficient 10.0 ams.pesexploration.statesalignment.distancedifference -1.0 ams.moleculardynamics.binlog.time 0 exactdensity.xcpot Fitted efg.atom {} excitedgo.excitation {} band.fuzzypotential {} adf.excitations.descriptors 0 external.task {Single Point} nmr.out.2_tens 0 magnetic.conv {} mopac.unpairedelectrons {} band.efg.enabled 0 ams.vibrationalanalysis.normalmodes.modeselect.displacementbound {} cpl.pso 0 band.propertiesatnuclei.rhoscf 0 fde.relax {} integration.0_acc1 {} band.fragments.frame {} vasp.misc {ALGO = Fast} adf.gw.converge.density {1e-08 1e-05} ams.raman.incidentfrequency 0.0 excitedgo.allgradients 0 qe.phonons.asr simple cosmors.solubility.water 0 mopac.solvation.enabled 0 simple_active_learning.activelearning.initialreferencedata.generate.referencemd.enabled 0 qe.recommended.ecutrho {} scf.keeporbitals {} basisdoc {} ams.neb.loadpath.geometries {} lennardjones.eps 1.0 ams.vibrationalanalysis.normalmodes.modeselect.irrange.max {} dftb.periodic.bandstructure.deltak 0.1 simple_active_learning.machinelearning.mace.learningrate 0.01 print.scf.eigval 1 qe.dos.pdos 0 ams.moleculardynamics.nsteps 1000 ams.moleculardynamics.reactionboost.rmsdrestraint.erf.forceconstant 0.5 stdatddft.grimmedemax {} ams.moleculardynamics.crestmtd.restartfile {} ams.moleculardynamics.reactionboost.bondbreakingrestraints.taper.enabled 0 qe.magneticanisotropyenergy.referencestate {} cvndft.rcvdft.relaxalpha {} ams.pesexploration.basinhopping.pushapartdistance 0.4 ams.moleculardynamics.cosineshear.acceleration 5e-06 simple_active_learning.machinelearning.mace.custom.datatype float64 print.sfo.eig 0 ams.engineaddons.d4dispersion.verbosity Silent ams.transitionstatesearch.initial -1 ams.engineaddons.repulsion.skinlength 2.0 ams.replay.storeallresultfiles 0 ams.moleculardynamics.crestmtd.nsteps {} mopac.scf.convergencethreshold 0.0001 qe.pseudopotentials.fullyrelativistic No restraints,seldistance,n 0 oled-deposition.system.electrostaticembedding.efield1 0.0 constraints,equalstrain {} band.solvationsm12.enabled 0 oled-deposition.system.electrostaticembedding.efield2 0.0 oled-deposition.system.electrostaticembedding.efield3 0.0 reactions_discovery.networkextraction.print.filterfluctuations 1 adf.qtaim.spacing 0.5 band.newresponse.freqhigh 3.0 solvation.solv.2rad {} ams.moleculardynamics.reactionboost.minbondstrength 0.5 ams.moleculardynamics.crestmtd.region {} ams.numericalphonons.interpolation 100 reactions_discovery.moleculardynamics.buildsystem.density 1.0 mkm.settings.type Default ams.neb.loadpath.file {} band.basis.type DZ forcefield.apple&p.forcefieldparameters {} ams.moleculardynamics.reactionboost.nonbondedrestraints.exponential.epsilon 1.0 ams.moleculardynamics.reactionboost.rmsdrestraint.hyperbolic.maxforce 0.05 band.propertiesatnuclei.rhofit 0 print.scf.eigvec 1 simple_active_learning.activelearning.maxreferencecalculationsperattempt 4 qe.pseudopotentials.directory {} solvation.scf.3_howto 0.1 adf.propertiesonlyjob {} print.sfo 1 ams.neb.iterations {} cosmors.vaporpressure 0 dftb.scc.diis.maxsamples 20 neb.econo 1 qe.dos.kpoints {} ams.vibrationalanalysis.normalmodes.modeselect.highir {} adf.gw.niterations-0 10 band.multisecantconfig.minsigman 0.01 ams.geometryoptimization.convergence.stressenergyperatom 0.0005 cpl.dso 0 qe.control.dipfield 0 raman.lifetime {} band.effectivemass.stepsize 0.001 simple_active_learning.machinelearning.maxepochs 1000 xlsx.output None ams.vibrationalanalysis.excitationsettings.triplet {} spinorbit.0_level Collinear stdatddft.grimmealpha {} lennardjones.rmin 1.0 adf.esp-resp 0 adf.cdft.poptype YukawaLike qe.system.exxdiv_treatment gygi-baldereschi ams.moleculardynamics.replicaexchange.temperaturefactors {} xc.energy Default oled-deposition.box.size-0 60.0 adf.gw.linearmixing {{}} ams.moleculardynamics.reactionboost.interequilibrationsteps 0 allow.2_relgeo 0 qe.hubbardprojector ortho-atomic oled-deposition.box.size-1 60.0 simple_active_learning.activelearning.fromscratchtraining.enabled 0 dftb.periodic.effectivemass.stepsize 0.001 oled-deposition.box.size-2 120.0 simple_active_learning.machinelearning.nequip.modelfile {} ams.pesexploration.numexpeditions 1 cosmors.solubility.hfusion {} vasp.verbosity 0 qe.magneticanisotropyenergy.conv_thr 1e-06 adf.bondorders.calculate 0 reactions_discovery.moleculardynamics.restart.directory {} band.gw.nstates 5 integration.mursph {} constraints,sumdifdist,+,n 0 ams.normalmodes.rescanfreqrange-0 -10000000.0 ams.normalmodes.rescanfreqrange-1 10.0 reactions_discovery.engine ReaxAms ams.moleculardynamics.reactionboost.initialfraction 0.0 adf.etsnocv.type None adf.qtaim.source 0 reactions_discovery.moleculardynamics.nanoreactor.numcycles 10 vasp.pp.O {} adf.conceptualdft.atomstodo {} dftb.dispersioncorrection None ams.pesexploration.calculatefragments 0 adf.qmfq.forcefield FQ chain.sdf.emax {} ams.vibrationalanalysis.normalmodes.modeselect.irrange.min {} excitation.type None ams.irc.initialhessian.type Calculate band.multisecantconfig.cmax 20.0 adf.excitations.velocity 0 reaxams.task {Molecular Dynamics} band.kspace.regular.numberofpoints {} oled-deposition.lammpsoffload.enabled 0 ams.moleculardynamics.crestmtd.gaussianscaling.scalingslope 0.03 integration.accsph {} adf.zlmfit.quality Auto dftb.scc.diis.mixingfactor 0.15 ams.gcmc.maxdistance 3.0 hybrid.actionframe {} dftb.periodic.dos.enabled 1 neb.steps {} integration.dishul {} linearscaling.3_ovint {} ams.moleculardynamics.reactionboost.bondbreakingrestraints.hyperbolic.forceconstant 0.5 dimqm.calccharges MDC-Q adf.spinpolarization 0.0 mlpotential.device {Not Set} ams.geometryoptimization.convergence.energy 1e-05 cpl.perturbing {} conformers.equivalence.tfd.energythreshold 0.05 xc.rangesep.beta {} adf.focdft.blockkey 0 qe.system.eamp 0.001 print.fmatsfo 0 fcf.lambda 0.0 adf.focdft.electrontransfer.frame {} adf.allpoints 0 mlpotential.backend {Not Set} adf.poltddft.regionanalysis 0 simple_active_learning.machinelearning.m3gnet.custom.numblocks 3 adf.excitations.select {} warnScalableSCF 1 dftb.bader 0 ams.moleculardynamics.cosineshear.flowdirection {1.0 0.0 0.0} ams.vibrationalanalysis.normalmodes.modeselect.lowfreq {} dimqm.qmregion {} lfdft.bfield-0 0.0 band.gw.converge.homo 0.003 adf.hyperpol.lifetime {} ams.gcmc.numattempts 1000 lfdft.bfield-1 0.0 ams.neb.loadpath.points {} solvation.div.3ofac {} lfdft.bfield-2 0.0 ams.properties.normalmodes 0 band.aimcriticalpoints.enabled 0 adf.occupations.optimizespinrounded 1 restraints,wall,axisindex 3 description 1 cosmors.logp.hexane.water 0 band.newresponse.components.x 1 band.newresponse.components.y 1 band.newresponse.components.z 1 qe.phonons.bandstructure.usesymmetry 1 simple_active_learning.machinelearning.m3gnet.model {Universal Potential} ams.pesexploration.saddlesearch.maxenergy 20.0 adf.print.nocvhirshfeld 0 scf.smear1 0.5 ams.vibrationalanalysis.normalmodes.modeselect.highfreq {} scf.smear2 0.0001 dftb.kspace.type Regular qe.phonons.bandstructure.qpointsfield {} band.diis.chuge 20.0 vasp.lmaxmix 2 mlpotential.model ANI-2x restraints,distance,n 0 ams.engineaddons.externalstress.stresstensorvoigt {} ams.properties.raman 0 adf.symmetry AUTO fcf.spectrum.spclen 2001 qe.phonons.bandstructure.q_pointsstep 0.05 qe.magneticanisotropyenergy.kpoints {} dftb.properties.excitations.tddftbgradients.eigenfollow 0 qe.system.emaxpos 0.5 gzip.tape21 0 simple_active_learning.machinelearning.backend M3GNet band.esr.enabled 0 oled-properties.selectedmolecules {} simple_active_learning.activelearning.successcriteria.forces.maxmae 0.3 negf.biasvoltage {} vasp.hubbardu.Ti 0.0 cpl.gamma.iatom {} hybrid.method {Energy Terms} simple_active_learning.activelearning.steps.linear.stepsize 1000 band.kspace.analytical 1 band.oldresponse.enabled 1 xc.rangesep.alpha {} conformers.engine ForceField ase.python.uv {} oled-properties.storeresultfiles Failed save.0_tape41 1 qe.electrons.conv_thr 1e-06 ams.vibrationalanalysis.displacement {} zfs.spinspin 0 band.dos.deltae 0.005 reactions_discovery.moleculardynamics.buildsystem.numatoms 200 acerxn.reactiveatoms {} mopac.scf.maxiterations 2000 ams.numericaldifferentiation.strainstepsize 0.001 Pdb::pdbfile {} adf.gw.converge.density-0 1e-08 adf.gw.converge.density-1 1e-05 cosmors.solubility.octanol 0 band.softconfinement.radius {} adf.rose.frag_threshold 10.0 qe.magneticanisotropyenergy.referencespecies {} polar.xc ALDA lfdft.so1 0.0 lfdft.so2 0.0 neb.climb 1 ord.aoresponse 0 save.coskf 0 ams.pesexploration.optimizer.method CG adf.iqa.atomstodo {} adf.qtaim.atomstodo {} qe.properties.dos 0 ams.moleculardynamics.reactionboost.type None constraints,all,n 0 band.fermisurface.enabled 0 simple_active_learning.machinelearning.nequip.learningrate 0.005 dftb.scc.unrestricted 0 acerxn.runinfo.minnumberofshortestpathswritten 5 solvation.charged.5_corr 0 band.tails.bas 1e-06 qe.workfunction.centralize 1 adf.sopert.gscorr 1 qe.system.input_dft {} dftb.occupation.strategy Auto solvation.csmrsp 1 ams.moleculardynamics.crestmtd.gaussianscaling.scalegaussians 1 simple_active_learning.activelearning.initialreferencedata.generate.m3gnetshortmd.enabled 0 simple_active_learning.machinelearning.nequip.model Custom band.dos.file {} ams.moleculardynamics.binlog.dipolemoment 0 scf.nsmear 0 oled-deposition.deposition.frequency 10000 print.fragsfo 0 simple_active_learning.activelearning.steps.type Geometric band.basis.core Large ams.usesymmetry 1 band.gw.linearmixing {{}} reactions_discovery.moleculardynamics.latticedeformation.period 100.0 adf.mbpt.ntime {} ams.geometryoptimization.optimizelattice 0 adf.excitontransfer.filteredcouplings.maxenergy 10.0 xlsx.lengthunit Angstrom adf.extendedpopan 0 negf.eta {} print.fragrot 0 qe.system.dftd3_threebody 1 adf.print.somatrix 0 ams.pesscan.calcpropertiesatpespoints 0 excitation.ehighoccvirt {} band.gw.converge.density {1e-08 1e-05} Pdb::solventbox Sphere qe.magneticanisotropyenergy.pseudopotentials 0 adf.gw.converge.homo 0.003 band.negf.alpha 1e-05 ams.gcmc.nonaccessiblevolume 0.0 hybrid.capping.option Fixed fcf.spectrum.spcmax 9500.0 simple_active_learning.activelearning.successcriteria.energy.total 0.2 ams.neb.mol.final -1 adf.restart.noorb 0 adf.iqa.enabled 0 oled-properties.embedding.metric Atoms ams.irc.restart.redoforward 0 vasp.ldautype 2 ams.neb.images 8 adf.gw.selfconsistency G0W0 ams.moleculardynamics.reactionboost.preequilibrationsteps 0 xc.lda.1_lda VWN simple_active_learning.machinelearning.mace.custom.rmax 5.0 adf.poltddft.analysis 0 ams.tregime {} band.gw.printallsolutions 0 band.newresponse.eshift 0.0 ams.thermo.pressure 1.0 conformers.equivalence.ams.dihedralthreshold 30.0 ams.irc.coordinatetype Cartesian dftb.scc.adaptivemixing 1 qe.phonons.qpointstype Automatic ams.vibrationalanalysis.modetracking.toleranceforresidual 0.0005 neb.opti 1 band.solvation.surf Delley reactions_discovery.moleculardynamics.enabled 1 band.bandstructure.enabled 0 constraints,dihedral,n 0 ams.moleculardynamics.shake.all {} simple_active_learning.activelearning.maxattemptsperstep 15 allow.1_closeatoms 0 xc.model.tb-mbjefactor {} ams.geometryoptimization.method Auto adf.conceptualdft.domains.spacing 0.1 chain.file {} band.gw.enabled 0 cosmors.logp.ethoxyethane.water 0 excitedgo.sing_grads {} ams.engineaddons.d3dispersion.functional PBE dftb.properties.excitations.tddftb.lowest 10 band.solvationsm12.solv WATER vasp.sk1 0.0 dftb.kspace.symmetric.kinteg {} dftb.properties.excitations.singleorbtrans.printlowest 10 band.atensor.enabled 0 vasp.sk2 0.0 openbabel.forcefield UFF vasp.sk3 0.0 adf.hyperpol None simple_active_learning.activelearning.successcriteria.forces.maxdeviationforzeroforce 0.5 oled-properties.numexcitations 1 ams.moleculardynamics.crestmtd.ngaussiansmax {} dimqm.frequency 0 Pdb::solventsize +6.0 vasp.energycutoff 400.0 restart.selectfile { } xc.libxc {} adf.focdft.electrontransfer.offdiagonalhf 0 band.bandstructure.energybelowfermi 10.0 qe.system.vdw_corr None band.convergence.electronictemperature 0.0 simple_active_learning.machinelearning.mace.custom.numchannels 128 cosmors.solubility.file.nring {} linearscaling.2_epsfit {} neb.k 0.1 solvation.charged.4omega {} band.propertiesatnuclei.rhodefscf 0 ams.moleculardynamics.barostat.pressure {} band.nmr.enabled 0 band.newresponsekspace.eta 1e-05 constraints,sumdifdist,-,n 0 ams.neb.reoptimizeends 0 ase.python.conda {} cpl.fc 1 xc.model.tb-mbjcfactor {} nmr.atoms {} simple_active_learning.machinelearning.nequip.userescalingfromloadedmodel 1 qe.system.ecutwfc 40.0 adf.gw.selfenergy GW ams.normalmodes.displacements Cartesian reactions_discovery.moleculardynamics.timestep 0.5 linearscaling.hf_fit {} qe.bandstructure.nk1 1 cosmors.solubility.hexane 0 qe.bandstructure.nk2 1 adf.cdft.initialmultipliers {} qe.bandstructure.nk3 1 runscript.unlocked 1 ams.pesexploration.structurecomparison.indistinguishableatoms 1 ams.moleculardynamics.trajectory.writecharges 1 adf.mbpt.sigmafunctionalparametrization S1re fcf.spectrum.spcmin -500.0 simple_active_learning.machinelearning.m3gnet.universalpotential.threedinteractions1 0 adf.cdft.constraints {} ams.pesexploration.structurecomparison.energydifference 0.1 simple_active_learning.machinelearning.m3gnet.universalpotential.threedinteractions2 0 dimqm.forcefield 0 mlpotential.showoutput 0 simple_active_learning.machinelearning.m3gnet.universalpotential.threedinteractions3 1 ams.raman.lifetime 0.0 ams.moleculardynamics.replicaexchange.temperatures {} ams.pesscan.optimize 1 dftb.properties.fragments.transferintegrals 0 ams.neb.skewness 1.0 xc.model.tb-mbjbfactor {} conformers.equivalence.method CREST simple_active_learning.activelearning.steps.list {} ams.neb.interpolateinternal 1 response.ebndtl 0.001 ams.pregime {} excitation.ehighocc {} negf.leadright.x 8.0 ord.fitaoderiv 0 simple_active_learning.engine {} adf.occupations.optimizespin {} band.effectivemass.numabove 1 adf.rism.uca {} adf.rism.ucb {} ams.gcmc.restart {} magnetic.giao 0 solvation.method None dftb.properties.excitations.singleorbtrans.filter.osmin {} solvation.sm12solvationpotential CM5 adf.excitontransfer.filteredcouplings.maxenergydiff 0.5 band.gridbasedaim.enabled 0 adf.etsnocv.rhokmin 0.01 adf.poltddft.irrep {} qmfq.enable 0 dftb.periodic.effectivemass.numabove 1 acerxn.frozenbondscomment {0 bonds} xc.model.tb-mbjafactor {} adf.excitontransfer.filteredcouplings.minenergy 0.0 ams.loadengine {} band.xc.dfthalf.enabled 0 band.propertiesatnuclei.rhodeffit 0 ams.moleculardynamics.trajectory.writebonds 1} 6,type ACEREACTIONNETWORK descriptions {1 2 3 4 5 6 7} 1,type MAIN 1,owner NONE activedescription 1 3,type CONFORMERS 2,owner Hybrid 3,owner Conformers 5,type MLPOTENTIAL 4,owner SimpleActiveLearning 5,owner MLPotential 7,type WORKFLOWS 6,owner ACEReactionNetwork 1,label {MAIN 1} 7,owner Workflows 2,label Hybrid 3,label Conformers}

Hybrid
{1,capping 1 1,charge 0.0 1,desc {} 1,desclabel None 1,factor 1.0 1,pbc 1 1,region 1 1,regionlabel All autoadded {} mm,desclabel None qm,desclabel None qm,region {} terms 1}

Fde
{fderegs {} freezelabel Nothing}

AtomDetails::Show
{radius 1 vasplabel 1 type 0 mass 1 lonepairs 0 conn 0 x 0 znuc 0 z 0 rxcharge 0 epsu 0 qelabel 0 fftype 0 ffcharge 0 sigmau 0 color 1 pdbname 0}

VTKShowBondsToHidden
0