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#Generated by Multiwfn
&GLOBAL
PROJECT grap+mo2c+h2o-p
PRINT_LEVEL LOW
RUN_TYPE GEO_OPT
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&TOPOLOGY
MULTIPLE_UNIT_CELL 2 2 1
&END TOPOLOGY
&CELL
A 12.14240000 0.00000000 0.00000000
B 6.06864095 10.63286174 0.00000000
C 0.00980823 0.01656158 23.61219215
PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect)
MULTIPLE_UNIT_CELL 2 2 1
&END CELL
&COORD
C 2.47906895 0.01996132 6.47800492
C 4.90767178 0.02102742 6.48201899
C 7.33572697 0.02113408 6.48249123
C 9.76432683 0.02028047 6.47824104
C 0.05034557 0.01932219 6.47635206
C 1.26377212 2.14728062 6.48178287
C 3.69170543 2.14845023 6.48178287
C 6.12079205 2.14972584 6.48131062
C 8.55012138 2.14908655 6.47942165
C 10.97835919 2.14759844 6.48013001
C 12.19200442 4.27445235 6.42676646
C 2.47717691 4.27435132 6.43432236
C 4.90578927 4.27415705 6.46053190
C 7.33475874 4.27395068 6.46950453
C 9.76389777 4.27425493 6.44848968
C 10.97766953 6.40069196 6.40716834
C 13.40523368 6.40057686 6.39465388
C 3.69035970 6.39996804 6.43621134
C 6.11958428 6.40020785 6.47493533
C 8.54951391 6.40062075 6.45722619
C 9.76341882 8.52729031 6.44423948
C 12.19080007 8.52749304 6.43007217
C 14.61807014 8.52750032 6.44046153
C 4.90458363 8.52762106 6.46100414
C 7.33452190 8.52762305 6.46383760
C 12.19034390 1.43328494 6.48319960
C 2.47666811 1.43413822 6.48697755
C 4.90521030 1.43573630 6.49146387
C 7.33368976 1.43594813 6.49028326
C 9.76180354 1.43466838 6.48485245
C 10.97685346 3.56249365 6.45203151
C 13.40387435 3.56270299 6.44730907
C 3.68916924 3.56260362 6.45722619
C 6.11850377 3.56239858 6.46808780
C 8.54813586 3.56228977 6.46454597
C 9.76221597 5.68841577 6.43455848
C 12.18983075 5.68817727 6.39772346
C 14.61704210 5.68808155 6.41283527
C 4.90314113 5.68811368 6.45864292
C 7.33296243 5.68833594 6.47233799
C 8.54704831 7.81532267 6.45675394
C 10.97520924 7.81497735 6.41921056
C 13.40301878 7.81486655 6.41283527
C 15.83114804 7.81488941 6.44542009
C 6.11772502 7.81533393 6.47281024
C 7.33187647 9.94009505 6.46761555
C 9.76090270 9.94083935 6.46761555
C 12.18883695 9.94137232 6.46950453
C 14.61658830 9.94137215 6.46926841
C 17.04525023 9.94020171 6.46808780
C 2.98740268 3.32498857 9.83424191
C 6.02263883 3.32201087 9.83353354
C 9.05781425 3.32318164 9.83518640
C 12.09371722 3.32605268 9.83542252
C 16.64662664 8.64173842 9.83424191
C 7.53897647 8.64258905 9.83424191
C 10.57415371 8.63823157 9.83707537
C 13.61060388 8.63738094 9.83707537
C 13.61449165 4.69980164 12.23701858
C 4.50799469 4.69990714 12.23583797
C 7.54280546 4.69980081 12.23583797
C 10.57804158 4.69980147 12.23678246
C 15.13143615 10.01655000 12.23489349
C 6.02421083 10.01793228 12.23489349
C 9.05914328 10.01718814 12.23512961
C 12.09528997 10.01601853 12.23512961
C 1.47339335 0.61047120 14.60815492
C 4.50911483 0.61025854 14.60815492
C 7.54459375 0.61004638 14.60886329
C 10.58007218 0.61025887 14.60862716
C 15.13255747 5.92647791 14.60980777
C 6.02563555 5.92690256 14.60886329
C 9.06111452 5.92647775 14.60957165
C 12.09683634 5.92605293 14.61028002
C 2.99447051 1.99134566 17.01187608
C 6.03000973 1.99123917 17.01163996
C 9.06554904 1.99113284 17.01163996
C 12.10120992 1.99123950 17.01211220
C 4.51099099 7.30820201 17.01211220
C 7.54659113 7.30841500 17.01258445
C 10.58231280 7.30820267 17.01305669
C 13.61791285 7.30799002 17.01305669
Mo 13.60702076 4.75080215 10.21321759
Mo 4.50082746 4.74888675 10.21109250
Mo 7.53436326 4.74803579 10.21062025
Mo 10.56959951 4.74995136 10.21298147
Mo 15.12256908 10.06552978 10.21038413
Mo 6.01607190 10.06861331 10.21038413
Mo 9.05234016 10.06680572 10.21038413
Mo 12.08763734 10.06372219 10.21038413
Mo 1.47699405 0.83809382 12.44740322
Mo 4.51277628 0.83692387 12.44693097
Mo 7.54770867 0.83639239 12.44716709
Mo 10.58312635 0.83756217 12.44740322
Mo 15.13585445 6.15314291 12.44811158
Mo 6.02881125 6.15335507 12.44740322
Mo 9.06392555 6.15378055 12.44763934
Mo 12.09976875 6.15356839 12.44834770
Mo 2.98870899 2.06981375 14.73448015
Mo 6.02406614 2.06981375 14.73448015
Mo 9.05924123 2.06992024 14.73471627
Mo 12.09496275 2.06992041 14.73495239
Mo 4.50480465 7.38677676 14.73518851
Mo 7.54028332 7.38677692 14.73542464
Mo 10.57594431 7.38645827 14.73589688
Mo 13.61148362 7.38635194 14.73589688
Mo 13.61469989 3.41569252 16.81565876
Mo 4.50771763 3.41579868 16.81542264
Mo 7.54325685 3.41569219 16.81518652
Mo 10.57897852 3.41547986 16.81565876
Mo 15.13128110 8.73201706 16.81565876
Mo 6.02454154 8.73233572 16.81518652
Mo 9.06038449 8.73233588 16.81542264
Mo 12.09592395 8.73201706 16.81565876
Mo 1.47342539 1.90159651 10.02738964
Mo 4.50854095 1.89798200 10.02833413
Mo 7.54462735 1.89670672 10.02927862
Mo 10.58065110 1.90021490 10.02833413
Mo 15.13514130 7.21462801 10.03187596
Mo 6.02651810 7.21696509 10.02880637
Mo 9.05902316 7.21494634 10.03093147
Mo 12.09662847 7.21271559 10.03400106
Mo 2.99328374 3.23843305 12.10242909
Mo 6.02839825 3.23800790 12.10266521
Mo 9.06326980 3.23843354 12.10313745
Mo 12.09935539 3.23885886 12.10313745
Mo 16.65275079 8.55624702 12.10360970
Mo 7.54431143 8.55677866 12.10360970
Mo 10.57948702 8.55646050 12.10479031
Mo 13.61684769 8.55592870 12.10455419
Mo 13.61186299 4.47111639 14.39871478
Mo 4.50518416 4.47132872 14.39824253
Mo 7.54035910 4.47164771 14.39824253
Mo 10.57577714 4.47132888 14.39847865
Mo 15.12820037 9.78786476 14.39658968
Mo 6.02140027 9.78829007 14.39658968
Mo 9.05700042 9.78807758 14.39682580
Mo 12.09260052 9.78765227 14.39682580
Mo 1.48232073 0.56521375 16.63384489
Mo 4.51767793 0.56500109 16.63384489
Mo 7.55346019 0.56489493 16.63408101
Mo 10.58924230 0.56500126 16.63408101
Mo 15.14142406 5.88111397 16.63526162
Mo 6.03468445 5.88164528 16.63478937
Mo 9.06998096 5.88175178 16.63502549
Mo 12.10552067 5.88122063 16.63573386
O 9.15519405 5.59465403 18.74241364
H 7.57278253 3.37058514 18.29732382
H 9.71775578 6.34649357 19.33437130
&END COORD
&END SUBSYS
&DFT
# WFN_RESTART_FILE_NAME grap+mo2c+h2o-p-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 1 #Spin multiplicity
&QS
EPS_DEFAULT 1.0E-12 #Set all EPS_xxx to values such that the energy will be correct up to this value
METHOD xTB
&xTB
DO_EWALD T
CHECK_ATOMIC_CHARGES F #xTB calculation often crashes without setting this to false
&PARAMETER
DISPERSION_PARAMETER_FILE dftd3.dat
PARAM_FILE_NAME xTB_parameters
&END PARAMETER
&END xTB
&END QS
&POISSON
PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
PSOLVER PERIODIC #The way to solve Poisson equation
&END POISSON
&SCF
MAX_SCF 25 #Maximum number of steps of inner SCF
EPS_SCF 1.0E-06 #Convergence threshold of density matrix of inner SCF
# SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS #CG is worth to consider in difficult cases
LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default, 3PNT is better but more costly. GOLD is best but very expensive
ALGORITHM STRICT #Algorithm of OT. Can be STRICT (default) or IRAC
&END OT
&OUTER_SCF
MAX_SCF 20 #Maximum number of steps of outer SCF
EPS_SCF 1.0E-06 #Convergence threshold of outer SCF
&END OUTER_SCF
&PRINT
&RESTART #Note: Use "&RESTART OFF" can prevent generating .wfn file
BACKUP_COPIES 0 #Maximum number of backup copies of wfn file. 0 means never
&END RESTART
&END PRINT
&END SCF
&END DFT
&END FORCE_EVAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION #Search for minimum
KEEP_SPACE_GROUP F #If T, then space group will be detected and preserved
OPTIMIZER BFGS #Can also be CG (more robust for difficult cases) or LBFGS
&BFGS
TRUST_RADIUS 0.2 #Trust radius (maximum stepsize) in Angstrom
# RESTART_HESSIAN T #If read initial Hessian, uncomment this line and specify the file in the next line
# RESTART_FILE_NAME to_be_specified
&END BFGS
MAX_ITER 500 #Maximum number of geometry optimization
MAX_DR 3E-3 #Maximum geometry change
RMS_DR 1.5E-3 #RMS geometry change
MAX_FORCE 4.5E-4 #Maximum force
RMS_FORCE 3E-4 #RMS force
&END GEO_OPT
&PRINT
&TRAJECTORY
FORMAT pdb
&END TRAJECTORY
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means never
&END RESTART
&END PRINT
&END MOTION
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发表于 Post on 2023-6-15 19:25:41
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发表于 Post on 2023-6-16 17:32:43
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