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42 GEOMETRY OPTIMIZATION (OPTG) 325 42.4.4 Optimization using geometry DIIS ***, CAFFEINE cartesian coordinates (XYZ format) memory,1,m basis=sto-3g geomtyp=xyz geometry={ 24 CAFFEINE CARTESIAN COORDINATES C 0.8423320060 -0.3654865620 0.0000000000 C -0.2841017540 -1.1961236000 0.0000000000 N 2.0294818880 -1.1042264700 0.0000000000 N 0.0774743850 -2.5357317920 0.0000000000 N -1.6472646000 -0.6177952290 0.0000000000 C 1.4531962870 -2.3678913120 0.0000000000 C 0.6373131870 1.1735112670 0.0000000000 C -1.7812691930 0.7688916330 0.0000000000 N -0.6771444680 1.6306355000 0.0000000000 O 1.6106752160 1.9349693060 0.0000000000 O -2.9202890400 1.2510058880 0.0000000000 C -0.9202462430 3.1094501020 0.0000000000 C -2.8623938560 -1.4824503660 0.0000000000 C 3.4552156930 -0.6811094280 0.0000000000 H 2.0878150460 -3.2451913360 0.0000000000 H -1.4989252090 3.4222116470 -0.8897886280 H -1.4989252090 3.4222116470 0.8897886280 H 0.0071905670 3.7148499490 0.0000000000 H -3.4903070930 -1.2888938190 -0.8907763360 H -3.4903070930 -1.2888938190 0.8907763360 H -2.6289534570 -2.5638654230 0.0000000000 H 4.1360211370 -1.5529079440 0.0000000000 H 3.6817059520 -0.0685850980 0.8931597470 H 3.6817059520 -0.0685850980 -0.8931597470 } hf optg,savexyz=caffeine.xyz coord,bmat method,diis !save optimized geometry in file caffeine.xyz !Optimization in natural internal coordinates !Optimization method: Geometry DIIS optg,coord=bmat,method=diis,savexyz=caffeine.xyz !same as above http: //www.molpro.net/info/current/examples/caffeine_opt_diis.com 42.4.5 Transition state of the HCN – HNC isomerization The first example shows how to do a MP2 transition state optimization. The initial Hessian is taken from a previous HF frequency calculation.
42 GEOMETRY OPTIMIZATION (OPTG) 326 ***, HCN NHC Isomerization - Transition State Optimization and Frequencies l1=1.18268242 ang l2=1.40745082 ang a1=55.05153416 degree basis=3-21G symmetry,nosym geometry={ C N,1,l1 H,2,l2,1,a1} hf frequencies,analytical mp2 ! HF-SCF ! Vibrational frequencies for HF-SCF (analytical Hessian) ! MP2 optg,root=2,method=rf,readhess ! Transition State Search using Rational Function Optimizer frequencies --- ! Vibrational frequencies for MP2 (numerical Hessian) http://www.molpro.net/info/current/examples/hcn_mp2_ts.com The second example shows how to do a CCSD(T) optimization with an MP2 hessian. Note that currently the CCSD(T) gradient is computed numerically using finite energy differences, and this can take long time for larger molecules. The calculation of the MP2 hessian finite differences of analytical gradients. ***, HCN NHC Transition State Optimization and Frequencies rcn=1.18 ang rnh=1.40 ang alpha=55 degree basis=vtz geometry={ C N,1,rcn H,2,rnh,1,alpha} hf ccsd(t) optg,root=2,hessproc=runmp2 frequencies !Transition state optimization for ccsd(t) using mp2 hessian !CCSD(T) frequencies (using numerical second derivatives) runmp2={hf;mp2} --- !procedure definition http://www.molpro.net/info/current/examples/hcn_ccsd_ts.com The last example shows how to do a MRCI+Q (MRCI with Davidson correction) optimization with an CASPT2 hessian. As for CCSD(T), the MRCI+Q gradient as computed numerically, while the CASPT2 hessian is obtained using finite differences of analytical CASPT2 gradients.
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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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8 VARIABLES 46 Numbers: Logicals: S
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8 VARIABLES 48 8.4 System variables
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8 VARIABLES 50 are valid variable d
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8 VARIABLES 52 CM=1.d0/219474.63067
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8 VARIABLES 54 DEL4 ∇ 4 DARWIN Da
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8 VARIABLES 56 CHARGE NELEC SPIN CI
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9 TABLES AND PLOTTING 58 8.11 Readi
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9 TABLES AND PLOTTING 60 plotted; i
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10 MOLECULAR GEOMETRY 62 PLANEXZ z-
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10 MOLECULAR GEOMETRY 64 geometry s
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10 MOLECULAR GEOMETRY 66 ***,H2O ge
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10 MOLECULAR GEOMETRY 68 entries. D
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11 BASIS INPUT 70 resolution in exp
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11 BASIS INPUT 72 • The Binning/C
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11 BASIS INPUT 74 The specification
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11 BASIS INPUT 76 the exponents of
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11 BASIS INPUT 78 ***,h2o geom={o;
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12 EFFECTIVE CORE POTENTIALS 80 is
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13 CORE POLARIZATION POTENTIALS 82
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14 INTEGRATION 84 14.1 Sorted integ
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14 INTEGRATION 86 smaller than this
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14 INTEGRATION 88 THR D3EXT THREST
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14 INTEGRATION 90 THRQ2 LMP2 THRAO
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14 INTEGRATION 92 Table 7: Default
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15 DENSITY FITTING 94 DF-HF,DF_BASI
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15 DENSITY FITTING 96 LOCFIT F12 LO
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16 THE SCF PROGRAM 98 16 THE SCF PR
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16 THE SCF PROGRAM 100 16.1.4 Optio
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16 THE SCF PROGRAM 102 16.3 Saving
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16 THE SCF PROGRAM 104 r1=1.85,r2=1
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16 THE SCF PROGRAM 106 16.9.1 Level
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17 THE DENSITY FUNCTIONAL PROGRAM 1
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18 ORBITAL LOCALIZATION 124 geometr
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18 ORBITAL LOCALIZATION 126 GROUP,3
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18 ORBITAL LOCALIZATION 128 18.9 Op
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19 THE MCSCF PROGRAM MULTI 130 f) c
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19 THE MCSCF PROGRAM MULTI 132 19.3
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19 THE MCSCF PROGRAM MULTI 134 WF,6
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19 THE MCSCF PROGRAM MULTI 138 or C
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19 THE MCSCF PROGRAM MULTI 144 icst
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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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Page 325 and 326: 40 SPIN-ORBIT-COUPLING 292 integral
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Page 331 and 332: 41 ENERGY GRADIENTS 298 41 ENERGY G
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Page 367 and 368: 43 VIBRATIONAL FREQUENCIES (FREQUEN
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Page 385 and 386: 47 POTENTIAL ENERGY SURFACES (SURF)
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Page 397 and 398: 49 THE VSCF PROGRAM (VSCF) 364 THER
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Page 403 and 404: 52 THE COSMO MODEL 370 52 THE COSMO
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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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