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15 DENSITY FITTING 97 IDOMAUX SCF RDOMAUX CORE IDOMAUX CORE RDOMSCF START IDOMSCF START RDOMSCF FINAL IDOMSCF FINAL RDOMAUX MP2 IDOMAUX MP2 RDOMAUX CCSD IDOMAUX CCSD RDOMAUX CPHF RDOMAUX SCFGRD SCSGRD Connectivity criterion for fitting domain extension in SCF (default 0) Distance criterion for core orbital fitting domain extension in SCF (default RDOMAUX SCF). Connectivity criterion for core orbital fitting domain extension in SCF (default IDOMAUX SCF). Distance criterion for fitting domain extension in the initial SCF iterations (default 3.0). Connectivity criterion for fitting domain extension in the initial SCF iterations (default 1). Distance criterion for fitting domain extension in the final SCF iterations (default RDOMAUX SCF). Connectivity criterion for fitting domain extension in the final SCF iterations (default IDOMAUX SCF). Distance criterion for fitting domain extension in LMP2. The default value depends on FITDOM MP2 Connectivity criterion for fitting domain extension in LMP2. The default value depends on FITDOM MP2 Distance criterion for fitting domain extension in LCCSD. The default value depends on FITDOM CCSD). Connectivity criterion for fitting domain extension in LCCSD. The default value depends on FITDOM CCSD. Distance criterion for fitting domain extension in CPHF (default 3.0). Distance criterion for fitting domain extension in gradients (default 5.0). Switches the DF-LMP2 analytic gradient to Grimmes SCS scaled MP2 energy functional (default 0). 15.1.5 Miscellaneous control options There is a rather large number of parameters. Many of these should normally not be changed, and therefore only a subset is described here. A full list can be obtained using HELP,CFIT
16 THE SCF PROGRAM 98 16 THE SCF PROGRAM The Hartree-Fock self-consistent field program is invoked by one of the following commands: HF or RHF UHF or UHF-SCF,options calls the spin-restricted Hartree-Fock program calls the spin-unrestricted Hartree-Fock program In contrast to older versions of <strong>MOLPRO</strong>, the HF and RHF directives have identical functionality and can both be used for closed-shell or open-shell calculations. Other aliases are HF-SCF or RHF-SCF. Often, no further input is necessary. By default, the number of electrons is equal to the nuclear charge, the wavefunction is assumed to be totally symmetric (symmetry 1), and the spin multiplicity is 1 (singlet) for an even number of electrons and 2 (doublet) otherwise. The Aufbau principle is used to determine the occupation numbers in each symmetry. Normally, this works well in closed-shell cases, but sometimes wrong occupations are obtained or the wavefunction alternates between different orbital spaces. In such cases, the OCC directive must be used to force convergence to the desired state. The default behaviour can be modified either by options on the command line, or by directives. In open-shell cases, we recommend to use the WF, OCC, CLOSED, or OPEN cards to define the wavefunction uniquely. Other commands frequently used are START and ORBITAL (or SAVE) to modify the default records for starting and optimized orbitals, respectively. The SHIFT option or directive allows to modify the level shift in the RHF program, and EXPEC to calculate expectation values of one-electron operators (see section 6.13). Density fitting can be used for closed and open-shell spin-restricted HF and is involked by a prefix DF- (DF-HF or DF-RHF, see section 15). For UHF, only Coulomb fitting is possible (CF-UHF). Density fitting very much speeds up calculations for large molecules. The greatest savings are seen for large basis sets with high angular momentum functions. For details see R. Polly, H.-J. Werner, F. R. Manby, and Peter J. Knowles, Fast Hartree-Fock theory using local density fitting approximations, Mol. Phys. 102, 2311 (2004). All publications resulting from DF-HF or DF-KS calculations should cite this work. 16.1 Options In this section the options for HF|RHF|UHF are described. For further options affecting Kohn- Sham caluculations see section 17. For compatibility with previous <strong>MOLPRO</strong> versions, options can also be given on subsequent directives, as described in later sections. 16.1.1 Options to control HF convergence ACCU[RACY]=accu ENERGY=thrden START=record SAVE|ORBITAL=record Convergence threshold for the density matrix (square sum of the density matrix element changes). Tf accu> 1, a threshold of 10 − accu) is used. The default depends on the global ENERGY threshold. The convergence threshold for the energy. The default depends on the global ENERGY threshold. Record holding start orbitals. Dump record for orbitals.
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MOLPRO Users Manual Version 2010.1
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ii • Møller-Plesset perturbation
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iv 3. Explicitly correlated LMP2-F1
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vi The original reference to uncont
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viii Rangehybrid methods: T. Leinin
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CONTENTS x 4.12 Summary of keywords
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CONTENTS xii 10.4 Geometry Files .
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CONTENTS xiv 16.9.4 Sanity check on
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CONTENTS xvi 19.5.1 Defining the st
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CONTENTS xviii 20.4 Miscellaneous t
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CONTENTS xx 29.6.3 Manually Definin
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CONTENTS xxii 34.1.5 Printing optio
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CONTENTS xxiv 39.10Point group symm
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CONTENTS xxvi 42.2.7 Numerical Hess
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CONTENTS xxviii 53 QM/MM INTERFACES
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CONTENTS xxx A.3.11 Fedora 13 (32-b
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CONTENTS xxxii C.41 THGFL: . . . .
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2 RUNNING MOLPRO 2 of directories o
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2 RUNNING MOLPRO 4 also some parts
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2 RUNNING MOLPRO 6 Note that option
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3 DEFINITION OF MOLPRO INPUT LANGUA
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4 GENERAL PROGRAM STRUCTURE 14 Glob
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4 GENERAL PROGRAM STRUCTURE 16 in d
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4 GENERAL PROGRAM STRUCTURE 18 Tabl
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4 GENERAL PROGRAM STRUCTURE 20 tion
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4 GENERAL PROGRAM STRUCTURE 22 Prog
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4 GENERAL PROGRAM STRUCTURE 24 LCIS
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5 INTRODUCTORY EXAMPLES 26 In the a
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5 INTRODUCTORY EXAMPLES 28 5.7 Proc
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6 PROGRAM CONTROL 30 ***,h2o benchm
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6 PROGRAM CONTROL 32 6.5 Allocating
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6 PROGRAM CONTROL 34 6.7.1 IF state
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6 PROGRAM CONTROL 36 Certain import
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6 PROGRAM CONTROL 38 ZERO ONEINT TW
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6 PROGRAM CONTROL 40 6.13.1 Example
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6 PROGRAM CONTROL 42 Table 5: One-e
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7 FILE HANDLING 44 7.4 DATA The DAT
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Page 91 and 92: 9 TABLES AND PLOTTING 58 8.11 Readi
Page 93 and 94: 9 TABLES AND PLOTTING 60 plotted; i
Page 95 and 96: 10 MOLECULAR GEOMETRY 62 PLANEXZ z-
Page 97 and 98: 10 MOLECULAR GEOMETRY 64 geometry s
Page 99 and 100: 10 MOLECULAR GEOMETRY 66 ***,H2O ge
Page 101 and 102: 10 MOLECULAR GEOMETRY 68 entries. D
Page 103 and 104: 11 BASIS INPUT 70 resolution in exp
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Page 113 and 114: 12 EFFECTIVE CORE POTENTIALS 80 is
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Page 117 and 118: 14 INTEGRATION 84 14.1 Sorted integ
Page 119 and 120: 14 INTEGRATION 86 smaller than this
Page 121 and 122: 14 INTEGRATION 88 THR D3EXT THREST
Page 123 and 124: 14 INTEGRATION 90 THRQ2 LMP2 THRAO
Page 125 and 126: 14 INTEGRATION 92 Table 7: Default
Page 127 and 128: 15 DENSITY FITTING 94 DF-HF,DF_BASI
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Page 133 and 134: 16 THE SCF PROGRAM 100 16.1.4 Optio
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Page 157 and 158: 18 ORBITAL LOCALIZATION 124 geometr
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20 THE CI PROGRAM 148 ***,N2 geomet
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20 THE CI PROGRAM 150 and double ex
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20 THE CI PROGRAM 152 refstat: mxsh
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20 THE CI PROGRAM 154 Default is to
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20 THE CI PROGRAM 156 20.3.8 Restri
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20 THE CI PROGRAM 158 DM and NATORB
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20 THE CI PROGRAM 160 ZERO: THRDLP:
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20 THE CI PROGRAM 162 PAIRS=1: prin
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20 THE CI PROGRAM 164 problem is to
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21 MULTIREFERENCE RAYLEIGH SCHRÖDI
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22 NEVPT2 CALCULATIONS 176 IHINT=0
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23 MØLLER PLESSET PERTURBATION THE
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23 MØLLER PLESSET PERTURBATION THE
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24 THE CLOSED SHELL CCSD PROGRAM 18
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25 EXCITED STATES WITH EQUATION-OF-
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27 THE MRCC PROGRAM OF M. KALLAY (M
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28 SMILES 202 This code is not incl
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29 LOCAL CORRELATION TREATMENTS 204
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30 LOCAL METHODS FOR EXCITED STATES
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30 LOCAL METHODS FOR EXCITED STATES
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31 EXPLICITLY CORRELATED METHODS 22
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32 THE FULL CI PROGRAM 244 32 THE F
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33 SYMMETRY-ADAPTED INTERMOLECULAR
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34 PROPERTIES AND EXPECTATION VALUE
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35 RELATIVISTIC CORRECTIONS 268 •
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36 DIABATIC ORBITALS 270 This proce
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37 NON ADIABATIC COUPLING MATRIX EL
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38 QUASI-DIABATIZATION 274 This cal
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38 QUASI-DIABATIZATION 276 ***,h2s
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38 QUASI-DIABATIZATION 278 ***,h2s
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39 THE VB PROGRAM CASVB 280 39 THE
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39 THE VB PROGRAM CASVB 282 configu
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39 THE VB PROGRAM CASVB 284 be proj
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39 THE VB PROGRAM CASVB 286 The lis
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39 THE VB PROGRAM CASVB 288 This ke
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39 THE VB PROGRAM CASVB 290 to writ
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40 SPIN-ORBIT-COUPLING 292 integral
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40 SPIN-ORBIT-COUPLING 294 40.6.1 P
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40 SPIN-ORBIT-COUPLING 296
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41 ENERGY GRADIENTS 298 41 ENERGY G
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41 ENERGY GRADIENTS 300 state2) and
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41 ENERGY GRADIENTS 302 ZMAT OPT3N
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42 GEOMETRY OPTIMIZATION (OPTG) 304
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43 VIBRATIONAL FREQUENCIES (FREQUEN
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45 MINIMIZATION OF FUNCTIONS 340 45
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45 MINIMIZATION OF FUNCTIONS 342 **
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46 BASIS SET EXTRAPOLATION 344 extr
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46 BASIS SET EXTRAPOLATION 346 ***,
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46 BASIS SET EXTRAPOLATION 348 46.3
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46 BASIS SET EXTRAPOLATION 350 geom
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47 POTENTIAL ENERGY SURFACES (SURF)
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48 POLYNOMIAL REPRESENTATIONS (POLY
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49 THE VSCF PROGRAM (VSCF) 364 THER
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50 THE VCI PROGRAM (VCI) 366 CITHR=
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50 THE VCI PROGRAM (VCI) 368 surf,s
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52 THE COSMO MODEL 370 52 THE COSMO
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52 THE COSMO MODEL 372 or using the
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54 THE TDHF AND TDKS PROGRAMS 374 o
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55 ORBITAL MERGING 376 MOVE command
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55 ORBITAL MERGING 378 55.13 Exampl
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56 MATRIX OPERATIONS 380 ***,NO mer
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56 MATRIX OPERATIONS 382 56.2 Loadi
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56 MATRIX OPERATIONS 384 If NATURAL
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56 MATRIX OPERATIONS 386 56.14 Form
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56 MATRIX OPERATIONS 388 ***,h2o ma
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A INSTALLATION GUIDE 390 the result
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A INSTALLATION GUIDE 392 For IA32 L
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A INSTALLATION GUIDE 394 3. If any
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A INSTALLATION GUIDE 396 -gfortran
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A INSTALLATION GUIDE 398 A.3.7 Test
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A INSTALLATION GUIDE 400 --noverbos
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A INSTALLATION GUIDE 402 A.3.12 ope
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A INSTALLATION GUIDE 404 A.3.14 Ins
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B RECENT CHANGES 406 B.1.4 New basi
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B RECENT CHANGES 408 1) · exp(−9
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B RECENT CHANGES 410 B.4 New featur
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B RECENT CHANGES 412 5. Multipole m
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C DENSITY FUNCTIONAL DESCRIPTIONS 4
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+ 9 8 (1 − ζ ) 4/3 C DENSITY FUN
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D LICENSE INFORMATION 456 D.1 BLAS
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D LICENSE INFORMATION 458 D.3 Boost
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INDEX 460 DFTTHRESH, 109 Difference
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INDEX 462 NOGPRINT, 38 NOGRIDSAVE,
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