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Job Archive File Contents

The JOBARC file serves as a repository of many data about the calculation being run. Records are read and written by nearly every module in CFOUR. This section is intended as a catalog of the records which may be found on the JOBARC file, depending on the job type, etc. With each record is given a brief description, the size of the record, and which module first writes it.

A B C D E F G H I J K L M N O P Q R S T U V W X Y Z

Record NameDescriptionTypeSizeWritten by
2NDMO_XX floating point xvdint
2NDMO_XY floating point xvdint
2NDMO_XZ floating point xvdint
2NDMO_YY floating point xvdint
2NDMO_YZ floating point xvdint
2NDMO_ZZ floating point xvdint

A

Record NameDescriptionTypeSizeWritten by
ALPHADEN    
ALPHAVCX    
ALPHAVEC    
AMATRIX    
AMU    
ANGMOMBF    
ANMOMBF0l-quantum number of each AO basis function in the ZMAT order. s=0, p=1, .... See also ANGMOMBF.integerNAOxvmolja
AODCHAIN    
AOEVEC_A    
AOEVEC_B    
AONTORBA    
AONTORBB    
AOOVRLAP    
ATOMCHRG    
ATOMINDX    
ATOMMASSAtomic masses of all atoms specified in Z-matrix. Dummy atoms have zero mass.floating pointNATOMSxjoda
AU_CM-1   xjoda
AU_DIPOL   xjoda
AU_ENERG   xjoda
AU_EV   xjoda
AU_LENGT   xjoda
AU_MASSP   xjoda
AU_TIME   xjoda
AU_VELOC   xjoda
AVOGADRO   xjoda

B

Record NameDescriptionTypeSizeWritten by
BARTOB    
BASISCNT    
BASISEXP    
BETADEN    
BETAVCX    
BETAVEC    
BMATRIX    
BMATRIXC    
BMATRIXS    
BMBPT2IT    
BOLTZMAN   xjoda
BPPTOB    
BPTOB    
BRUKTEST    
BSRTOB    

C

Record NameDescriptionTypeSizeWritten by
CENTERBF    
CHARGE_E?    
CHIDISPL?    
CHITENSO?    
CISENERG?    
CISROOTS?   xjoda
CM-1_KCA?   xjoda
CM-1_KJ?   xjoda
CMP2ZMAT    
CNTERBF0    
COMPSYMQ?    
CONTRACT?    
COORD    
COORD000    
COORDINT?    
COORDMAS?    
CORDENFL?    
CORIZETA?    
CPHFPERT?    
CUBCOOR1?    
CUBCOOR2?    
CUBCOORD    
CUBCOUNT    

D

Record NameDescriptionTypeSizeWritten by
D1DIPOLE?    
D2DIPOLE?    
D2EZORDR?    
D2TYPXYZ?    
D3DIPOLE?    
DANGERUS?    
DBOCDUMP?    
DBODUMP2?    
DCTDISPL?    
DCTTERM?    
DEGENERT?    
DENSDIFF?    
DIDQ?    
DIPDERIV    
DIPDIAGA?    
DIPDIAGB?    
DIPDISPL?    
DIPOLE_X?    
DIPOLE_Y?    
DIPOLE_Z?    
DIPOLMOM?    
DIPPOINT?    
DK1HAMIL?    
DPMDISPL?    
DROPSUM?    
DSOTERM?    
DUMSTRIP?    
DVDSNROT?    

E

Record NameDescriptionTypeSizeWritten by
EA_IRREP?    
EASYM_A?    
EASYM_B?    
ECORE?    
ECPNAM?    
EDBOC?    
EDBOC1?    
EDBOC2?    
EDBOC3?    
EDBOCHF?    
EDBOCTOT?    
EESYMINF?    
EFGDISPL?    
EFG_SYM1?    
EFG_SYM2?    
EFGTENSO?    
ELECGRAD?    
EL_GFACT?    
ENGPOINT?    
ENMKMRCC?    
EOM_PROP?    
EOMREFTP?    
EREFMRCC?    
ESTATPOP?    
EVALORDR?    
EVCSYMAC?    
EVCSYMAF?    
EVCSYMBC?    
EVCSYMBF?    
EVECACUT?    
EVECAO_A?    
EVECAO_B?    
EVECAOXA?    
EVECAOXB?    
EVECBCUT?    
EVECFLAO?    
EVECFLBO?    
EVECTMPA?    
EXTINTVC?    
EXTNTOT?    

F

Record NameDescriptionTypeSizeWritten by
FAOBASIR?    
FCIDENFL?    
FCMDISP2?    
FCMDISPL?    
FCMFSTRP?    
FCMMAPER?    
FCMMAPR2?    
FCTERM?    
FCUBEREC?    
FDCALCTP?    
FDCOORDS?    
FDIRREP?    
FIELDXYZ?    
FOCK?    
FOCKA?    
FORMHEFF?    
FQUADINT?    
FQUAROFF?    
FREQUENC    
FULLSYMQ?    
FULSHLAT?    
FULSHLNM?    
FULSHLSZ?    
FULSHLTP?    

G

Record NameDescriptionTypeSizeWritten by
GAMMAXL?    
GARBAGE1?    
GRAD2?    
GRADIENT    
GRDDISPL?    
GRDPOINT?    
GRDZORDR?    
GRIDATOM?    
GRIDDONE    
GRIDSIGN?    
GTENAV?    
GTENAVSC?    

H

Record NameDescriptionTypeSizeWritten by
HBAR?    
HEFFMUMU?    
HESSIANM    
HMATCSCF?    
HMUMUFUL?    
HOLDDEGQ?    
HOLDGEOM?    

I

Record NameDescriptionTypeSizeWritten by
I4CDCALC?    
IADDA?    
IADDB?    
IBADINDX    
IBADIRRP    
IBADNUMB    
IBADPERT    
IBADSPIN    
ICNSTRNT?    
ICOUNT?    
IDROPA?    
IDROPB?    
IFLAGS   xjoda
IFLAGS2   xjoda
IINTERMA?    
INDEX_RE?    
INTCMASK?    
INVPSMAT?    
IOPTSYM?    
IPTCNT?    
IRREPALP?    
IRREPBET?    
IRREPCOU?    
IRREPPOP?    
ISELECTQ?    
ISOCOORD?    
ISOFREQS?    
ISOMASS?    
ISONORMC?    
ISYMTYP?    

J

Record NameDescriptionTypeSizeWritten by
JDSODISP?    
JDSODISPL?    
JFCDISPL?    
JOBARC?    
JODAFLAG?    
JODAOUT?    
JSDDISPL?    
JSODISPL?    

L

Record NameDescriptionTypeSizeWritten by
LASTSTEP?    
LASTVECS?    
LASTVECT?    
LINEAR    

M

Record NameDescriptionTypeSizeWritten by
MAP2ZMAT    
MASS_ELE?    
MASS_PRO?    
MAXAODSZ?    
MAXLQNTN?    
MDVAO?    
MDVAOANT?    
MOADDA?    
MOADDB?    
MODROPA    
MODROPB    
MOIODIS?    
MOIOFIL?    
MOIOSIZ?    
MOIOVEC?    
MOIOWRD?    
MOLHES2?    
MOVECTOR?    
MP2ENEG?    
MPVMZMAT?    
MRCC2DET?    
MRCCCOUP?    
MRCCDROP?    
MRCCDUPO?    
MRCCEVC?    
MRCCEVCT?    
MRCCNDRP?    
MRCCOCC?    
MREVCHOM?    
MRPOPOLD?    
MRVRTOLD?    
MULTATOM?    

N

Record NameDescriptionTypeSizeWritten by
NACTIVE?    
NAD_COUP?    
NAD_DCSF?    
NAD_EL1?    
NAD_EL2?    
NADETOT1?    
NADETOT2?    
NAD_GRD1?    
NAD_GRD2?    
NAD_PASS?    
NAD_WF1?    
NAD_WF12?    
NAD_WF2?    
NAMCOOR2    
NAMCOORD    
NAOBASFN    
NATOLD?    
NATOMS    
NBAS?    
NBASCOMP?    
NBASTOT    
NBFINCAO?    
NBFIRR?    
NCNSTRNT?    
NCOMPA?    
NCOMPB?    
NEOMPROP?    
NEWRECRD?    
NEXTCALC?    
NEXTGEO1?    
NEXTGEOF?    
NEXTGEOM?    
NFDIRREP?    
NGRIDPTS    
NGRIDXYZ    
NINACTIV?    
NINDATOM    
NMPOINTX?    
NMPROTON    
NMRDISPL?    
NMRSHILD?    
NOCCACT?    
NOCCORB    
NORM2ISO?    
NORMCORD    
NPERTB?    
NPERTEFG?    
NPTIRREP?    
NREALATM    
NSHSIZE?    
NSOSCF?    
NSPERTFC?    
NSPERTSD?    
NSYMPERT    
NTOTPRIM?    
NTOTSHEL?    
NUCDIPOL?    
NUCIND?    
NUC_MAGN?    
NUCMULT?    
NUCREP    
NUMADDA?    
NUMBASIR    
NUMBDETS?    
NUMDROPA    
NUMDROPB    
NUMIIII?   xvmol
NUMIIJJ?   xvmol
NUMIJIJ?   xvmol
NUMIJKL?   xvmol
NUMINTER?    
NUMPOINT?    
NUMSPLIT?    
NUMVIBRT?    
NUSECOR2?    
NUSECORD?    
NVIBSYM?    
NVIBSYMF?    
NVRTORB    
NZMATANH?    

O

Record NameDescriptionTypeSizeWritten by
OCCNUM_A?    
OCCNUM_B?    
OCCSCF?    
OCCUPYA    
OCCUPYA0?    
OCCUPYB    
OCCUPYB0?    
OFFINAMP?    
OMEGA_A?    
OMEGA_B?    
ONEHAMA?    
ONEHAMB?    
ONEHAMBX?    
ONEHAMBY?    
ONEHAMBZ?    
ONEHAMIL?    
ONEHCORE?    
OPERSREF?    
ORBRELAX?    
ORDERREF?    
ORIENT2    
ORIENT3    
ORIENTMT    
OSHEFFOF?    
OVERLAP?    

P

Record NameDescriptionTypeSizeWritten by
PASS1?    
PASS1FIN?    
PERCOUNT?    
PERD_EXA?    
PERD_EYA?    
PERD_EZA?    
PERGRP?    
PERNUMSY    
PERTINFO?    
POLARTEN?    
POLDISPL?    
PRIMORBT?    
PRINFROM?    
PRININTO?    
PRINSPIN?    
PROFFSET?    
PROJ4EDQ?    
PROJ4EDX?    
PROJDENA?    
PROJDENB?    
PTHEFF3?    

Q

Record NameDescriptionTypeSizeWritten by
Q1MOMENT?    
Q2MOMENT?    
QPLSMINS?    
QRHFEVAL?    
QRHFIRR    
QRHFIRRX?    
QRHFLOC    
QRHFSPN?    
QRHFTOT    

R

Record NameDescriptionTypeSizeWritten by
RATMMASS?    
RATMPOSN?    
REALATOM    
REALCHRG?    
REALCORD?    
REALMASS?    
REFAMAT?    
REFCHI?    
REFCOORD?    
REFD2EZ?    
REFD3EDX?    
REFD44X?    
REFD4EDX?    
REFD5EDX?    
REFDCT?    
REFDIPDR?    
REFDIPOL?    
REFDSO?    
REFEFGTE?    
REFENERG?    
REFFC?    
REFFORDR?    
REFFPEM2?    
REFFPER2?    
REFFPERM?    
REFFREQS?    
REFFSYOP?    
REFGRADI?    
REFINERT?    
REFLINER?    
REFNORM2?    
REFNORMC?    
REFNUMIC?    
REFORIEN?    
REFPOLAR?    
REFRGT?    
REFSD?    
REFSHILD?    
REFSO?    
REFSRTEN?    
REFTCUHF?    
REFTHETA?    
REFTTEN?    
RELDENSB?    
REORDERA?    
REORDERB?    
RESTART?    
RGTDIAMA?    
RGTDISCF?    
RGTDISPL?    
RGTNUCLE?    
RGTTENSO?    
RHFEVAL?    
RIGHTDIM?    
RIGHTOLD?    
RIGHTVEC?    
ROHFEVCA?    
ROHFEVCB?    
ROHFEVLA?    
ROHFEVLB?    
ROHFF?    
ROHFKS?    
ROHFKT?    
ROHFLOW?    
ROTCONST?    
ROTVECX?    
ROTVECY?    
ROTVECZ?    
RPPBMAT?    
RPPCMAT?    

S

Record NameDescriptionTypeSizeWritten by
S2SCF floating point1xvscf
SAVEVECB?    
SBGRPSYM?    
SCFDALPH?    
SCFDBETA?    
SCFDENEX?    
SCFDENFL?    
SCFDENSA?    
SCFDNDOT?    
SCFENEG?    
SCFENEG?    
SCFEVALA?    
SCFEVALA?    
SCFEVALB?    
SCFEVALB?    
SCFEVCA0?    
SCFEVCB0?    
SCFEVECA?    
SCFEVECB?    
SCFEVLA0?    
SCFEVLB0?    
SCFKICK?    
SCFSPDEN?    
SDCCSTEP?    
SDTERM?    
SETUP2?    
SHALF?    
SHALFMAT?    
SHELLANG?    
SHELLLOC?    
SHELLORB?    
SHELLPRM?    
SHELLSIZ?    
SHOFFSET?    
SKIP?    
SMHALF?    
SMHALFX?    
SO_1EL_X?    
SO_1EL_Y?    
SO_1EL_Z?    
SOCCENEG?    
SOEVALA0?    
SOOCCUPY?    
SOTERM?    
SPHER2EL?    
SP_LIGHT?    
SRTDISPL?    
SRTENSOR?    
ST2324?    
STATESYM?    
STRTGUES?    
SUMCPTRI?    
SVAVA0?    
SVAVA0I?    
SVAVA1?    
SVAVA1I?    
SVAVA2?    
SVAVA2I?    
SVAVB1?    
SVAVB1I?    
SVAVB2?    
SVAVB2I?    
SVBVB0?    
SVBVB0I?    
SVBVB1?    
SVBVB1I?    
SVBVB2?    
SVBVB2I?    
SYMCOOR2?    
SYMCOOR3?    
SYMCOORD?    
SYMMLENG?    
SYMPOPOA?    
SYMPOPOB?    
SYMPOPVA?    
SYMPOPVB?    

T

Record NameDescriptionTypeSizeWritten by
T1MASK?    
T2MASK?    
T2NORM?    
TCSCFCI?    
TCSCFCMO?    
TCSCFENE?    
TCSCFF1?    
TCSCFF2?    
TCSCFKS?    
TCSCFKT?    
TDAGUESS?    
TEMPHOLD?    
TESTZVEC?    
THEDISPL?    
THETATEN?    
TIEDCORD?    
TIKHONOV?    
TOTENER2?    
TOTENERG?    
TOTRECMO?    
TOTWRDMO?    
TRANSINV?    
TREATFLD?    
TREATFRQ?    
TREATPER?    
TREATREL?    
TTENSOR?    
TYPE5SAV?    
TYPE6SAV?    

U

Record NameDescriptionTypeSizeWritten by
UHFRHF?    
UNO_EVAL?    
UNO_EVEC?    

V

Record NameDescriptionTypeSizeWritten by
VARNAINT?    
VCNSTRNT?    
VIBRES?    
VMATRIX?    
VRANHARM?    
VRCORIOL?    
VRHARMON?    
VRQUADRA?    
VRTOTAL?    
VRTSCF?    

W

Record NameDescriptionTypeSizeWritten by
WDIAG31?    
WDIAG32?    
WDIAG33?    
WDIAG51?    
WDIAG52?    
WDIAG53?    
WDIAG54?    
WDIAG55?    
WDIAG58?    
WDIAG59?    
WEIGEN?    
WMATRIX?    

Z

Record NameDescriptionTypeSizeWritten by
ZMAT2CMP?    
ZMAT2MOL?    
ZPE_ANHA?    
ZPE_HARM?    
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Page last modified on July 08, 2011, at 03:01 AM
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CFOUR is partially supported by the U.S. National Science Foundation.