#!/bin/sh # This example demonstrates the setup of all different types of constraints. # Note that all constraints types can be combined with each other, as long as # the resulting set of constraints actually makes sense. (It must of course be # possible to satisfy all of them at the same time. AMS is not able to check # that and you might get really surprising results if that is not the case ...) # 1. Angle constraints # ==================== AMS_JOBNAME=angle "$AMSBIN/ams" << EOF Task GeometryOptimization GeometryOptimization Convergence Step=1.0e-3 End System Atoms O 0.001356 0.000999 0.000000 H 0.994442 -0.037855 0.000000 H -0.298554 0.948531 0.000000 End End Constraints # Fix the H--O--H angle to 125 degrees. Angle 3 1 2 125.0 End Engine DFTB Model SCC-DFTB ResourcesDir Dresden DispersionCorrection Auto EndEngine EOF # 2. Distance constraints # ======================= AMS_JOBNAME=dist "$AMSBIN/ams" << EOF Task GeometryOptimization GeometryOptimization Convergence Step=1.0e-3 End System Atoms O 0.001356 0.000999 0.000000 H 0.994442 -0.037855 0.000000 H -0.298554 0.948531 0.000000 End End Constraints # Fix the O--H bond distances to 1.03 Angstrom. Distance 1 2 1.03 Distance 1 3 1.03 End Engine DFTB Model SCC-DFTB ResourcesDir Dresden DispersionCorrection Auto EndEngine EOF # 3. Dihedral angle constraint # ============================ AMS_JOBNAME=dihed "$AMSBIN/ams" << EOF Task GeometryOptimization GeometryOptimization Convergence Step=1.0e-3 End System Atoms C -0.004115 -0.000021 0.000023 C 1.535711 0.000022 0.000008 H -0.399693 1.027812 -0.000082 H -0.399745 -0.513934 0.890139 H -0.399612 -0.513952 -0.890156 H 1.931188 0.514066 0.890140 H 1.931432 0.513819 -0.890121 H 1.931281 -1.027824 0.000244 End End Constraints # Fix the dihedral angle H(6)--C(2)--C(1)--H(3) to 20 degrees. Dihedral 6 2 1 3 20.00 End Engine DFTB Model SCC-DFTB ResourcesDir Dresden DispersionCorrection Auto EndEngine EOF # 4a. Fixed atom constraint (Atoms keyword) # ========================================= AMS_JOBNAME=atom "$AMSBIN/ams" << EOF Task GeometryOptimization GeometryOptimization Convergence Energy=1.0e-6 Gradients=1.0e-4 Step=1.0e-3 CoordinateType Cartesian End System Atoms C -0.2460249052 -1.70363153 0.0005128649944 O 1.152833576 -1.81594932 -0.0004409224206 C 1.489235475 0.61782051 10.0004771689226 O 0.5700116914 0.627761615 10.0005491194077 End End Constraints # Fix atom 1 and 2 at their initial positions. Atom 1 Atom 2 End Engine DFTB Model SCC-DFTB ResourcesDir DFTB.org/mio-1-1 EndEngine EOF # 4b. Fixed atom constraint (AtomList keyword) # ============================================ AMS_JOBNAME=atomlist "$AMSBIN/ams" << EOF Task GeometryOptimization GeometryOptimization Convergence Energy=1.0e-6 Gradients=1.0e-4 Step=1.0e-3 CoordinateType Cartesian End System Atoms C -0.2460249052 -1.70363153 0.0005128649944 O 1.152833576 -1.81594932 -0.0004409224206 C 1.489235475 0.61782051 10.0004771689226 O 0.5700116914 0.627761615 10.0005491194077 End End Constraints # Fix atom 1 and 2 at their initial positions. AtomList 1:2 End Engine DFTB Model SCC-DFTB ResourcesDir DFTB.org/mio-1-1 EndEngine EOF # 4c. Fixed atom constraint (FixedRegion keyword) # =============================================== AMS_JOBNAME=region "$AMSBIN/ams" << EOF Task GeometryOptimization GeometryOptimization Convergence Energy=1.0e-6 Gradients=1.0e-4 Step=1.0e-3 CoordinateType Cartesian End System Atoms C -0.2460249052 -1.70363153 0.0005128649944 region=fixed O 1.152833576 -1.81594932 -0.0004409224206 region=fixed C 1.489235475 0.61782051 10.0004771689226 O 0.5700116914 0.627761615 10.0005491194077 End End Constraints # Fix all atoms in region "fixed" FixedRegion fixed End Engine DFTB Model SCC-DFTB ResourcesDir DFTB.org/mio-1-1 EndEngine EOF # 4d. Fixed atom constraint (overlapping combination) # =================================================== AMS_JOBNAME=combination "$AMSBIN/ams" << EOF Task GeometryOptimization GeometryOptimization Convergence Energy=1.0e-6 Gradients=1.0e-4 Step=1.0e-3 CoordinateType Cartesian End System Atoms C -0.2460249052 -1.70363153 0.0005128649944 region=fixed O 1.152833576 -1.81594932 -0.0004409224206 region=fixed C 1.489235475 0.61782051 10.0004771689226 O 0.5700116914 0.627761615 10.0005491194077 End End Constraints Atom 1 AtomList 1 2 FixedRegion fixed End Engine DFTB Model SCC-DFTB ResourcesDir DFTB.org/mio-1-1 EndEngine EOF # 5. Fixed coordinate constraint # ============================== AMS_JOBNAME=coord "$AMSBIN/ams" << EOF Task GeometryOptimization GeometryOptimization Convergence Energy=1.0e-6 Gradients=1.0e-4 Step=1.0e-3 CoordinateType Cartesian End System Atoms C -0.2460249052 -1.70363153 0.0005128649944 O 1.152833576 -1.81594932 -0.0004409224206 C 1.489235475 0.61782051 10.0004771689226 O 0.5700116914 0.627761615 10.0005491194077 End End Constraints # Fix the x-coordinate of all atoms. Coordinate 1 x Coordinate 2 x Coordinate 3 x Coordinate 4 x End Engine DFTB Model SCC-DFTB ResourcesDir DFTB.org/mio-1-1 EndEngine EOF # 6. Fixed atom constraint (in periodic system) # ============================================= AMS_JOBNAME=pbcatom "$AMSBIN/ams" << EOF Task GeometryOptimization GeometryOptimization Convergence Step=1.0e-3 End System Atoms C -1.23 -0.710140830 0.0 C -1.23 -0.710140830 3.8 C 0.0 0.0 0.4 C 0.0 -1.42028166 3.355 End Lattice 1.23 -2.130422493309719 0.0 1.23 2.130422493309719 0.0 End End Constraints # Fix atom 1 and 3 at their initial positions. Atom 1 Atom 3 End Engine DFTB Model SCC-DFTB ResourcesDir DFTB.org/mio-1-1 KSpace Quality=GammaOnly EndEngine EOF # 7. Block constraints (with listing the atoms in a block) # ======================================================== AMS_JOBNAME=block_list "$AMSBIN/ams" << EOF Task GeometryOptimization System Atoms C 0.5584839616765542 0.5023705181144142 -0.4625483159356394 C 1.07173137896726 0.2125484528111251 -1.892767990599312 C 1.699248504588085 -1.006061067555322 -2.191856791501442 C 2.242484629452111 -1.236470028363516 -3.455616615521399 C 2.18874580207099 -0.2444337131062739 -4.435483595049287 C 1.604409798904145 0.9866950282217637 -4.135465239465763 C 1.061086793296828 1.217355116664161 -2.871773146851866 H 1.763625603740592 -1.780903563899969 -1.431707209662057 H 2.716038261390732 -2.190869049673275 -3.672115451399807 H 2.611833078693977 -0.4241619800888815 -5.420308290235123 H 1.578029796368043 1.774138556616255 -4.884624561698751 H 0.6247213391616491 2.187200330357715 -2.64521108544713 C 1.303528070245188 -0.1416812092038768 0.7303699949711653 C 0.8164830922475474 -1.314631142230651 1.326337082260565 C 1.531799364672407 -1.947399963062604 2.342825210379356 C 2.757684862125068 -1.432061688813837 2.765634667957531 C 3.271640455523863 -0.2897364031184506 2.150731553729188 C 2.556535912403799 0.3432056352653093 1.134221563049466 H -0.128925843064934 -1.7366201913903 0.9939642396630857 H 1.133600273086767 -2.849990046242235 2.799740694330775 H 3.31486005979636 -1.925049398411132 3.557912279830031 H 4.236604921323707 0.1064455961800578 2.457138367063388 H 2.976510069814392 1.222131876866508 0.6510413538003352 C -0.930165749820548 0.9153412637395284 -0.5420710991631585 C -1.791729737216814 0.6892660986048864 0.5418285200469819 C -3.111373625199894 1.139542032267652 0.5090625363459357 C -3.586568528476239 1.843983986018719 -0.5977864609101087 C -2.726152821786783 2.111108432452229 -1.663369105880468 C -1.406454626777386 1.660929752085611 -1.63085383469072 H -1.428888457076976 0.1571120160719108 1.417905619994904 H -3.76723983501283 0.9462006794587581 1.35432032282366 H -4.614972346570283 2.194578435055282 -0.6233521468909432 H -3.080200905921361 2.678981846821393 -2.520207901691867 H -0.7413545301831963 1.891248563160919 -2.459672151335554 C 1.235557647765805 1.735720249011045 0.1803884343948648 C 1.377191890012647 1.826646222422494 1.573181692925026 C 1.905898822116255 2.975086608901246 2.16214311213053 C 2.280792642899383 4.061906342938987 1.371311861877147 C 2.105006642447361 3.998471351380415 -0.0115253875199488 C 1.576317094651283 2.850163227898022 -0.6007264381779673 H 1.072424817958776 0.9937816064904853 2.202306496283991 H 2.017471491684088 3.023369029562452 3.242524256706377 H 2.693031233132915 4.956641734238467 1.830324484771476 H 2.372569859099136 4.8485771293401 -0.6342066225733602 H 1.427765851939196 2.820397327218896 -1.677480576376967 End End GeometryOptimization Convergence Energy 1.0e-6 Gradients 1.0e-4 Step 1.0e-4 End End Constraints # Create blocks from the 4 phenyl groups by specifying the atom indices # explicitly. (The indices follow the order in the System%Atoms block, # where we happen to have the atoms belonging to the different phenyl # groups consecutive.) BlockAtoms 2 3 4 5 6 7 8 9 10 11 12 BlockAtoms 13 14 15 16 17 18 19 20 21 22 23 BlockAtoms 24 25 26 27 28 29 30 31 32 33 34 BlockAtoms 35 36 37 38 39 40 41 42 43 44 45 End Engine DFTB Model DFTB3 ResourcesDir DFTB.org/3ob-3-1 DispersionCorrection D3-BJ EndEngine EOF # 8. Block constraints (with named blocks) # ======================================== AMS_JOBNAME=block_names "$AMSBIN/ams" << EOF Task GeometryOptimization System Atoms C 0.5584839616765542 0.5023705181144142 -0.4625483159356394 C 1.07173137896726 0.2125484528111251 -1.892767990599312 region=phenyl1 C 1.699248504588085 -1.006061067555322 -2.191856791501442 region=phenyl1 C 2.242484629452111 -1.236470028363516 -3.455616615521399 region=phenyl1 C 2.18874580207099 -0.2444337131062739 -4.435483595049287 region=phenyl1 C 1.604409798904145 0.9866950282217637 -4.135465239465763 region=phenyl1 C 1.061086793296828 1.217355116664161 -2.871773146851866 region=phenyl1 H 1.763625603740592 -1.780903563899969 -1.431707209662057 region=phenyl1 H 2.716038261390732 -2.190869049673275 -3.672115451399807 region=phenyl1 H 2.611833078693977 -0.4241619800888815 -5.420308290235123 region=phenyl1 H 1.578029796368043 1.774138556616255 -4.884624561698751 region=phenyl1 H 0.6247213391616491 2.187200330357715 -2.64521108544713 region=phenyl1 C 1.303528070245188 -0.1416812092038768 0.7303699949711653 region=phenyl2 C 0.8164830922475474 -1.314631142230651 1.326337082260565 region=phenyl2 C 1.531799364672407 -1.947399963062604 2.342825210379356 region=phenyl2 C 2.757684862125068 -1.432061688813837 2.765634667957531 region=phenyl2 C 3.271640455523863 -0.2897364031184506 2.150731553729188 region=phenyl2 C 2.556535912403799 0.3432056352653093 1.134221563049466 region=phenyl2 H -0.128925843064934 -1.7366201913903 0.9939642396630857 region=phenyl2 H 1.133600273086767 -2.849990046242235 2.799740694330775 region=phenyl2 H 3.31486005979636 -1.925049398411132 3.557912279830031 region=phenyl2 H 4.236604921323707 0.1064455961800578 2.457138367063388 region=phenyl2 H 2.976510069814392 1.222131876866508 0.6510413538003352 region=phenyl2 C -0.930165749820548 0.9153412637395284 -0.5420710991631585 region=phenyl3 C -1.791729737216814 0.6892660986048864 0.5418285200469819 region=phenyl3 C -3.111373625199894 1.139542032267652 0.5090625363459357 region=phenyl3 C -3.586568528476239 1.843983986018719 -0.5977864609101087 region=phenyl3 C -2.726152821786783 2.111108432452229 -1.663369105880468 region=phenyl3 C -1.406454626777386 1.660929752085611 -1.63085383469072 region=phenyl3 H -1.428888457076976 0.1571120160719108 1.417905619994904 region=phenyl3 H -3.76723983501283 0.9462006794587581 1.35432032282366 region=phenyl3 H -4.614972346570283 2.194578435055282 -0.6233521468909432 region=phenyl3 H -3.080200905921361 2.678981846821393 -2.520207901691867 region=phenyl3 H -0.7413545301831963 1.891248563160919 -2.459672151335554 region=phenyl3 C 1.235557647765805 1.735720249011045 0.1803884343948648 region=phenyl4 C 1.377191890012647 1.826646222422494 1.573181692925026 region=phenyl4 C 1.905898822116255 2.975086608901246 2.16214311213053 region=phenyl4 C 2.280792642899383 4.061906342938987 1.371311861877147 region=phenyl4 C 2.105006642447361 3.998471351380415 -0.0115253875199488 region=phenyl4 C 1.576317094651283 2.850163227898022 -0.6007264381779673 region=phenyl4 H 1.072424817958776 0.9937816064904853 2.202306496283991 region=phenyl4 H 2.017471491684088 3.023369029562452 3.242524256706377 region=phenyl4 H 2.693031233132915 4.956641734238467 1.830324484771476 region=phenyl4 H 2.372569859099136 4.8485771293401 -0.6342066225733602 region=phenyl4 H 1.427765851939196 2.820397327218896 -1.677480576376967 region=phenyl4 End End GeometryOptimization Convergence Energy 1.0e-6 Gradients 1.0e-4 Step 1.0e-4 End End Constraints # Use the region from System%Atoms to set up the block constraints. Block phenyl1 Block phenyl2 Block phenyl3 Block phenyl4 End Engine DFTB Model DFTB3 ResourcesDir DFTB.org/3ob-3-1 DispersionCorrection D3-BJ EndEngine EOF # 9. Frozen strain components # =========================== AMS_JOBNAME=freezestrain "$AMSBIN/ams" << EOF Task GeometryOptimization GeometryOptimization OptimizeLattice Yes Convergence Step=1.0e-3 End Constraints # Keeps first two lattice vectors orthogonal to the third. Also fixes the # length of the third vector, keeping the graphene layer compressed. FreezeStrain xz yz zz End System Atoms C 1.332002504889882e-05 -0.0005830055256093706 -8.209389319526933e-06 C -1.22799350000696 -0.7102112812520209 2.281155685325205e-06 C -0.0006872840163290542 -0.0003386565731411325 -1.981477647175959 C 1.2274512359848 0.7092866246929653 -1.981478017299119 C 2.455989750017203 -0.000767672446473915 -5.638209535859324e-06 C 1.227983749989149 -0.7105220051279582 3.556077144406634e-06 C 2.455553905980411 -0.0003697961984884611 -1.981476578954899 C 3.68349483597652 0.7093774139714127 -1.981475303736415 C 4.912014119974971 -0.0004697689000645081 8.202057640607653e-06 C 3.68401303002027 -0.7103327188132248 -6.644074866545941e-06 C 4.911561265976663 -0.0002732185613776612 -1.98147535090646 C -3.685503114025999 0.7094747213946447 -1.98147447813657 C -2.457004890026731 -0.0008782302621621878 8.760751751649826e-06 C -3.684994169978904 -0.7103491590560944 -6.913500704937906e-06 C -2.45740142402999 -0.0002120088132086839 -1.981473170030486 C -1.229200584026242 0.709517932531879 -1.98147439816519 C 1.227980230018157 2.127401471357515 -5.950364005944094e-06 C 9.469984377119545e-06 1.417970232416515 5.120417805695729e-06 C 1.227229005981529 2.127790824745807 -1.981476944534885 C 2.45544009594217 2.837313001498961 -1.981464045820237 C 3.683977240012926 2.127396400995821 -4.237131224100653e-06 C 2.456019429974761 1.41770041892015 8.271514976735398e-06 C 3.683520895940616 2.127826615636785 -1.981463536474189 C 4.911484545967099 2.837408990674362 -1.981472216079415 C 6.140019459971655 2.127636216669431 9.289406940173374e-06 C 4.912011129977858 1.417969521782559 7.256699431696856e-06 C 6.139527915931508 2.12792209328836 -1.981460550680031 C -2.457504644023984 2.837506078460876 -1.981475136785154 C -1.229001220032881 2.127025640069692 1.077705178964691e-05 C -2.457025360024441 1.417788944250494 8.010947395781608e-06 C -1.229428944072945 2.128012192586653 -1.981459091806229 C -0.001217694074323372 2.837543459113209 -1.981458639351295 C 2.455982410005773 4.255441598373883 -1.892083560740779e-06 C 1.228003499971814 3.545886142064043 9.237737681677788e-06 C 2.455221785970465 4.255792992279458 -1.981473318340598 C -1.228386974045185 -3.547700260767117 -1.981468190394571 C 4.911976899993052 4.255411828501257 2.27723146438149e-06 C 3.684014579960917 3.545723396055813 1.280915829951697e-05 C 4.911520375955087 4.255828023455356 -1.981468278811 C 1.227655395958869 -3.547614761418386 -1.98146951906497 C -2.457018900008975 4.255512695928259 2.943041159330732e-06 C 6.140026009993287 3.545891232143294 2.20060806891485e-06 C 7.367526315913146 4.255927240986645 -1.981454533470139 C -6.141340994042006 -3.547511474074143 -1.981469232026619 C -0.001002500050462096 4.255387679251578 1.654017565004685e-05 C -1.228981830007242 3.545851372434187 2.37503105142233e-06 C -0.00142595404759982 4.256013860539822 -1.981467396982039 C -3.685044664049419 -3.547477052980626 -1.981466802486946 C -1.227808819999351 -2.12938224692705 -2.127801149456805e-07 C -2.455832350038186 -2.838708610558109 1.251523005803983e-05 C -1.228620264037983 -2.129205540950233 -1.981470550283798 C -0.0004192140835714842 -1.419477849521901 -1.981455609514733 C 1.228193719957573 -2.129406616582517 1.390527520593389e-05 C 0.0001477699611014405 -2.839255138681037 1.274825905530347e-05 C 1.227684425953123 -2.129163359695275 -1.981467635427455 C 2.455626385910209 -1.419413169537493 -1.981453570671329 C -6.140842350045955 -2.129322170430451 1.506226938282425e-05 C 2.456153479955113 -2.839200210115958 1.47101339575357e-05 C 3.683689305925244 -2.129064842197087 -1.981458500475127 C -4.913374384079035 -1.419316522220884 -1.981457095053834 C -3.684843340052955 -2.129350560151249 1.735547419229382e-05 C -4.912808430047692 -2.839071261955975 1.563048016823986e-05 C -3.685268534086676 -2.128978772839927 -1.98145459141338 C -2.45712732409351 -1.419353221465499 -1.981452351546793 C -2.996192032925579e-05 -0.000699242152149526 3.962939886687566 C -1.228003971875175 -0.7103778453492622 3.962925088122617 C -0.000700355908038296 -0.0003332148789394825 1.981452859744668 C 1.227439704045832 0.7092909964964251 1.981467977918086 C 2.455972288079895 -0.000591484995550912 3.962939812711258 C 1.228003298120663 -0.7104549535647978 3.962926452096982 C 2.455542044092204 -0.0003647244468015716 1.981452779807835 C 3.683482354040657 0.7093820057289575 1.981469673526022 C 4.912000348117807 -0.0004686671456845799 3.96292738718769 C 3.683997778083127 -0.7103249572456309 3.962938753391991 C 4.911548884078128 -0.0002680168299863262 1.981457393146928 C -3.685515265933381 0.7094801331342701 1.981461165904004 C -2.457014661901717 -0.0008761383582568633 3.962933787286889 C -3.685007531928472 -0.7103425373777408 3.962942555784025 C -2.457412705931413 -0.0002065770405354501 1.981460520958165 C -1.229211335932976 0.7095228343414065 1.98146103281522 C 1.227967348110556 2.127386193561453 3.962929764672974 C -4.281883530521391e-06 1.417919455416095 3.96292782690195 C 1.227218624090811 2.127796526544795 1.981453236878594 C 2.455427384033809 2.83731889320433 1.981471917810995 C 3.683966438104317 2.127406352683383 3.962931809362267 C 2.456006178071116 1.417740879775001 3.962942690498066 C 3.683508864080636 2.127831077384122 1.981456571921596 C 4.911472874041424 2.837414422441095 1.981469423240322 C 6.140006188100173 2.127640908364754 3.96293316778528 C 4.912000948062944 1.417975193600739 3.962945368689221 C 6.139515384034993 2.127928054994523 1.981471530520008 C -2.457516635928298 2.837511270211092 1.981459501137365 C -1.229012451945974 2.127104470095207 3.962948291371187 C -2.457033631907664 1.417792836176979 3.962935736248542 C -1.229441855971066 2.128017364296635 1.981473516125039 C -0.001231065982844282 2.83754798082405 1.981477377543141 C 2.455970918062962 4.255446730162459 3.962945363741043 C 1.227990978068837 3.545888883850297 3.962943437699987 C 2.455207564067417 4.255798083939164 1.981460905296909 C -1.228397585936881 -3.54769452897796 1.981462310609218 C 4.911964488060532 4.255420650159205 3.962946159605713 C 3.684002968100828 3.545727757822979 3.962932953064215 C 4.911507194030889 4.25583213519047 1.981472875202606 C 1.22764468406568 -3.547609799614339 1.981461473160161 C -2.457027591902453 4.255510887977889 3.962934029953071 C 6.140011718057854 3.545898453762834 3.962947035832434 C 7.367513404018803 4.25593209270268 1.981476837527609 C -6.141352815949912 -3.547506482310592 1.981466583645511 C -0.001013701916043441 4.255385511194097 3.962938483249906 C -1.228995721948309 3.545866003895579 3.962949056786192 C -0.001438315946372004 4.256019262267359 1.98146542401001 C -3.68505504595736 -3.547472521146422 1.981469025022036 C -1.227817711946263 -2.129397354545356 3.962948386486201 C -2.45584760189824 -2.838693919188594 3.962932647309199 C -1.22863031596877 -2.129200899095368 1.981472763926178 C -0.0004312259786934947 -1.419471387806733 1.981476015973903 C 1.228183428085925 -2.129384525179524 3.962937836939656 C 0.0001342880538246494 -2.839225227582055 3.962948356816577 C 1.227671624025677 -2.129158527960262 1.981474583888431 C 2.455614294015247 -1.419407657803005 1.981478001551132 C -6.140855951953014 -2.129314868796188 3.962950599781267 C 2.456139408049645 -2.839212628030558 3.962949726809414 C 3.683677514018658 -2.12905939044384 1.98147688315868 C -4.913386125957436 -1.419311390469788 1.981469050050141 C -3.68485488196171 -2.129348928295441 3.96295344930467 C -4.91282016191732 -2.839063750265042 3.962938899273355 C -3.685281025994509 -2.12897353111013 1.981481200585353 C -2.457141595966529 -1.419347949824808 1.981472029890663 End Lattice 9.825000579999999 0.0 0.0 4.91182904 8.51302256 0.0 0.0 0.0 8.0 End End Engine DFTB Model DFTB ResourcesDir DFTB.org/mio-1-1 KSpace Quality GammaOnly End EndEngine EOF # 10. Equalized strain components # =============================== AMS_JOBNAME=equalstrain "$AMSBIN/ams" << EOF Task GeometryOptimization GeometryOptimization OptimizeLattice Yes Convergence Step=1.0e-3 End Constraints # Keep the cell cubic, but allow the size of the cube to vary. FreezeStrain xy xz yz EqualStrain xx yy zz End System Atoms C -0.132285 3.230196 3.399625 H 0.67231 2.571995 3.747816 H -0.546925 3.782407 4.25108 H -0.921872 2.627955 2.935193 H 0.267346 3.938428 2.664409 C 2.647972 3.79511 0.161215 H 2.745753 2.707187 0.254494 H 2.108302 4.189352 1.030219 H 2.093026 4.03506 -0.753279 H 3.644808 4.248843 0.113424 C -3.290954 -3.607704 -3.419879 H -4.099867 -4.000479 -4.046956 H -2.386445 -3.482146 -4.026458 H -3.088346 -4.309774 -2.602634 H -3.589157 -2.638419 -3.003466 C -3.900392 1.971446 -2.092972 H -2.821972 1.97396 -1.895882 H -4.303924 2.977719 -1.930439 H -4.394183 1.265761 -1.414725 H -4.081488 1.668344 -3.130841 C -3.143958 -3.520015 3.393796 H -3.128547 -4.088022 2.456262 H -3.994325 -3.845525 4.004334 H -3.24151 -2.450891 3.171766 H -2.211449 -3.695621 3.94282 C -0.31406 -0.626145 3.522914 H -0.044022 0.228271 4.154493 H -1.353702 -0.912447 3.720437 H 0.346904 -1.471041 3.749005 H -0.205421 -0.349364 2.467723 C 3.411151 -3.454122 0.161835 H 2.877462 -2.569463 0.528433 H 4.211866 -3.141886 -0.518755 H 2.711585 -4.107617 -0.372385 H 3.843691 -3.997522 1.010048 H -3.283653 -0.451758 -4.172013 H -1.922139 0.6502520000000001 -3.802207 H -2.586463 -0.412172 -2.523601 C -2.360175 -0.332772 -3.593334 H -1.648446 -1.117408 -3.875514 C 3.046249 -3.33059 3.76859 H 2.414628 -3.18136 2.88506 H 2.465863 -3.831302 4.55235 H 3.39517 -2.358701 4.136729 H 3.909333 -3.950995 3.500222 C -3.086408 3.73574 0.4638 H -2.559805 3.990117 -0.463465 H -2.394025 3.813016 1.310247 H -3.469203 2.710618 0.397221 H -3.922599 4.429208 0.611196 C 3.736451 0.338903 -0.234383 H 4.139844 -0.659226 -0.441391 H 4.286082 0.789262 0.6004350000000001 H 2.675343 0.256879 0.028602 H 3.844535 0.968696 -1.125179 C -0.953217 3.761489 -3.029722 H -0.738671 2.687271 -2.986546 H -2.017033 3.913231 -3.24677 H -0.349572 4.223228 -3.819817 H -0.707592 4.222226 -2.065757 C 3.438238 3.368005 3.536049 H 3.718968 3.030104 2.531632 H 4.305113 3.831685 4.021198 H 3.102844 2.509703 4.129906 H 2.62603 4.10053 3.461459 C -0.093351 2.447961 0.147782 H 0.412783 2.191741 -0.790311 H -1.100739 2.015519 0.149423 H -0.163522 3.53817 0.239205 H 0.478074 2.046413 0.99281 C -0.06737899999999999 -1.067744 -0.644773 H 0.831493 -1.69444 -0.611303 H -0.920384 -1.630791 -0.248288 H -0.271712 -0.77696 -1.681851 H 0.091087 -0.168785 -0.037648 C -3.13266 0.095347 1.684164 H -2.468956 -0.758832 1.506078 H -3.797646 -0.127993 2.526632 H -3.731911 0.285949 0.786162 H -2.532126 0.982263 1.917783 C -3.650862 -2.700373 -0.074687 H -4.155919 -2.467829 0.87013 H -2.740814 -3.276506 0.129574 H -3.385824 -1.767849 -0.58654 H -4.32089 -3.289309 -0.711913 C 3.803884 3.754796 -3.348637 H 3.946713 2.667857 -3.350306 H 2.769436 3.987861 -3.626912 H 4.48894 4.214494 -4.07059 H 4.010448 4.148971 -2.34674 C 2.868209 0.11231 2.894284 H 2.317604 0.914041 2.388417 H 2.406222 -0.09055000000000001 3.867554 H 3.909847 0.420825 3.041412 H 2.839161 -0.7950739999999999 2.279753 C -0.320765 -3.560008 1.887422 H -0.965068 -2.68183 2.011986 H 0.02585 -3.901247 2.869895 H 0.543227 -3.294315 1.26713 H -0.88707 -4.36264 1.400678 C 2.415398 -1.437717 -2.776235 H 1.964383 -1.676188 -3.746573 H 2.445411 -2.340763 -2.155392 H 1.816728 -0.668767 -2.274091 H 3.43507 -1.065149 -2.928883 C -3.625996 2.934989 3.78523 H -4.070333 2.734452 2.803299 H -3.043299 2.064066 4.107404 H -4.421782 3.131813 4.513121 H -2.968572 3.809626 3.717096 C 1.422335 1.538945 -3.931672 H 0.608488 0.8054 -3.894205 H 2.3282 1.060135 -4.321529 H 1.616409 1.921293 -2.92272 H 1.136242 2.368954 -4.588236 C 0.028875 -3.521123 -2.677443 H 0.240436 -2.624091 -3.271089 H -0.857142 -3.347281 -2.055678 H 0.888225 -3.744967 -2.034598 H -0.156019 -4.368152 -3.348409 End Lattice 10.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 10.0 End End Engine DFTB Model DFTB ResourcesDir DFTB.org/mio-1-1 KSpace Quality GammaOnly End EndEngine EOF