****************************************************************************** 
                                                                                
                                   DESCRIPTION                                  
                                                                                
                                     OF THE                                     
                                                                                
                     ARGONNE - OHIO STATE SYMMETRY-ADAPTED,                     
                      GENERAL-CONTRACTION INTEGRAL PROGRAM                      
                                     (ARGOS)                                    
                                                                                
 ****************************************************************************** 
                                                                                
                                                                                
 PROCEDURE NAME:  ARGOS                                                         
                                                                                
                                                                                
 DESCRIPTION:  This program evaluates integrals over symmetry-adapted linear    
               combinations of generally contracted gaussian atomic orbitals    
                                                                                
                                                                                
                                                                                
                                                                                
 INPUT FILE:  ARGOSIN                                                           
                                                                                
 PRINT OUTPUT FILE:  ARGOSLS                                                    
                                                                                
 LABELED INTEGRAL FILE:  AOINTS                                                 
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
                                                                                
 DOCUMENTATION:  Russell M. Pitzer                                              
                 Department of Chemistry              Internet:                 
                 The Ohio State University            pitzer.3@osu.edu          
                 100 W. 18th Ave.                                               
                 Columbus, OH 43210                                             
                 USA                                                            
                                                                                
                                                                                
 LAST REVISION:  February, 1996                                                 
                                                                                
                                                                                
 REFERENCES:  Symmetry analysis (equal contributions),                          
              R. M. Pitzer, J. Chem. Phys. 58, 3111 (1973)                      
                                                                                
              AO integral evaluation (HONDO),                                   
              M. Dupuis, J. Rys, & H. F. King, J. Chem. Phys. 65, 111 (1976)    
                                                                                
              General contraction of gaussian atomic orbitals,                  
              R. C. Raffenetti, J. Chem. Phys. 58, 4452 (1973)                  
                                                                                
              Core potential AO integrals (MELDPS),                             
              L. E. McMurchie & E. R. Davidson, J. Comput. Phys. 44, 289 (1981) 
                                                                                
              Spin-orbit and core potential integrals,                          
              R. M. Pitzer & N. W. Winter, Int. J. Quantum Chem. 40, 773 (1991) 
                                                                                

 ****************************************************************************** 
                                                                                
                                EXPLANATION OF TERMS                            
                                                                                
 ****************************************************************************** 
                                                                                
  ATOMIC ORBITALS   (AOs)      Cartesian gaussians of the form                  
                                                                                
                                  l  m  n            2                          
                               N X  Y  Z  EXP(-ZETA*R )                         
                                                                                
                               where the AO normalization factor, N, is         
                               such that the integrals are normalized to        
                                                                                
                               (2l-1)!!(2m-1)!!(2n-1)!!                         
                                                                                
                               and where !! denotes the odd number factorial.   
                               This leads to the same normalization factor, N,  
                               for all AOs with the same principal quantum      
                               number.                                          
                                                                                
  PRINCIPAL QUANTUM NUMBER     l+m+n+1                                          
                                                                                
  AO SETS                      AOs must be included in sets according to the    
                               value of the principal quantum number            
                                                                                
                               QUANTUM     TYPE    AO SET                       
                               NUMBER                                           
                                                                                
                                  1        (1s)    1 AO                         
                                                                                
                                  2        (2p)    3 AOs (X,Y,Z)                
                                                           2  2  2              
                                  3        (3d)    6 AOs (X ,Y ,Z ,XY,XZ,YZ)    
                                                           3  3  3  2   2   2   
                                  4        (4f)   10 AOs (X ,Y ,Z ,X Y,X Z,Y X, 
                                                           2   2   2            
                                                          Y Z,Z X,Z Y,XYZ)      
                                                           4  4  4  3   3   3   
                                  5        (5g)   15 AOs (X ,Y ,Z ,X Y,X Z,Y X, 
                                      3   3   3   2 2  2 2  2 2  2    2    2    
                                     Y Z,Z X,Z Y,X Y ,X Z ,Y Z ,X YZ,Y XZ,Z XY) 
                                                                                
                               If some of the AOs in a set are not desired,     
                               they can be eliminated by omitting appropriate   
                               symmetry orbitals.                               
                                                                                
  SYMMETRY ORBITALS (SOs)      Linear combinations of AOs that transform        
                               according to an irreducible representation.  The 
                               current version of the program can only handle   
                               D2h and its subgroups.                           

  NUCLEAR INTERCHANGE GROUP    Group that describes how the nuclei are          
                               transformed by symmetry operators.  This will    
                               always be the same as, or a subgroup of, the     
                               point group of the molecule.  For example, for   
                               H2O the group is of order 2 and can be           
                               considered to be either Cs or C2.  For C2H4 the  
                               group is of order 4, while for F2 the group is   
                               of order 2.  The group will be the same as the   
                               point group when there are no operators, other   
                               than the identity, whose effect on the nuclei is 
                               the same as that of the identity.                
                                                                                
  AO REDUCTION SETS            The irreducible representations that make up the 
                               representation formed by a given set of          
                               symmetry-related AOs.  For CH2 with a            
                               (s,p,d/s,p) basis there are five AO reduction    
                               sets:                                            
                                                                                
                                  C(s)  -  A1                                   
                                  C(p)  -  A1+B1+B2                             
                                  C(d)  -  A1+A1+A1+A2+B1+B2                    
                                  H(s)  -  A1+B2                                
                                  H(p)  -  A1+A1+A2+B1+B2+B2                    
                                                                                
  SO TRANSFORMATION MATRICES   Transformation matrices that express the SOs in  
                               terms of a set of AOs.  Each SO transformation   
                               matrix is indexed in data set 9 to an AO         
                               reduction set which defines the symmetries of    
                               the components.                                  

  STANDARD SYMMETRY TABLE      ARGOS requires that the first symmetry block be  
                               that of the totally symmetric irreducible        
                               representation, but the other symmetry blocks    
                               can be in any order (the symmetry multiplication 
                               table is specified by the user in data sets 4    
                               and 5).  The transformation, MCSCF, and CI       
                               programs require that the symmetry blocks be     
                               ordered in a manner consistent with a standard   
                               multiplication table:                            
                                                                                
                                              irrep                             
                                  * | 1  2  3  4  5  6  7  8                    
                                  --|-----------------------                    
                                  1 | 1  2  3  4  5  6  7  8                    
                                i 2 | 2  1  4  3  6  5  8  7                    
                                r 3 | 3  4  1  2  7  8  5  6                    
                                r 4 | 4  3  2  1  8  7  6  5                    
                                e 5 | 5  6  7  8  1  2  3  4                    
                                p 6 | 6  5  8  7  2  1  4  3                    
                                  7 | 7  8  5  6  3  4  1  2                    
                                  8 | 8  7  6  5  4  3  2  1                    
                                                                                
                               Consistent orderings include                     
                                                                                
                                  C2v:  A1  A2  B1  B2                          
                                        z       x   y                           
                                            Rz  Ry  Rx                          
                                                                                
                                  D2:   A   B1  B2  B3                          
                                            z   y   x                           
                                            Rz  Ry  Rx                          
                                                                                
                                  D2h:  Ag  B1g B2g B3g Au  B1u B2u B3u         
                                                            z   y   x           
                                            Rz  Ry  Rx                          
                                                                                
                                                                                
                               where the suggested transformation properties of 
                               the cartesian coordinates and of the components  
                               of angular momentum are indicated as well.       
                               These imply the orientation of the coordinate    
                               axes with respect to the symmetry elements.      
                               CIDBG, the spin-orbit CI program, requires the   
                               above angular momentum transformation            
                               properties.                                      
                                                                                

 ****************************************************************************** 
                                                                                
                                   INPUT DATA                                   
                                                                                
 ****************************************************************************** 
                                                                                
   The input is list directed except where a FORMAT statement is given.  It is  
   recommended that a / be put at the end of each input record as is done on    
   line 2 and many other lines in the sample input data sets.                   
                                                                                
   1)     TITLE                                                                 
          FORMAT(A80)                                                           
                                                                                
   2)     NGEN,NS,NAORDS,NCONS,NGCS,ITOL,ICUT,NTAPE,NLIST,INRM,NCRS             
                                                                                
   3)     NST,(ND(I),ITYP(I),I=1,NST)                                           
          FORMAT(I3,12(I3,A3))                                                  
                                                                                
   4)     NDPT                                                                  
                                                                                
   5)     DO I=1,NDPT                                                           
            P1(I),P2(I),P3(I)                                                   
          ENDDO                                                                 
                                                                                
   6)     DO I=1,NAORDS                                                         
            NREP(I),(IREP(J),J=1,NREP(I))                                       
          ENDDO                                                                 
                                                                                
   7)     DO I=1,NGCS                                                           
            ICSU(I),ICTU(I),IAORDS(I)                                           
            DO J=1,ICSU(I)                                                      
              (ISOCOEF(K,J),K=1,ICTU(I))                                        
            ENDDO                                                               
          ENDDO                                                                 
                                                                                
   8)     DO I=1,NCONS                                                          
            ICONU(I),LMNP1(I),NRCR(I)                                           
            DO J=1,ICONU(I)                                                     
              ZET(J,I),(ETA(K,J,I),K=1,NRCR(I))                                 
            ENDDO                                                               
          ENDDO                                                                 

   9)     IF(NCRS.NE.0) THEN                                                    
            DO ICRS=1,NCRS                                                      
              LCRU,LLSU                                                         
              IF(LCRU.GE.0) THEN                                                
                DO L=0,LCRU                                                     
                  NBFCR                                                         
                  DO K=1,NBFCR                                                  
                    NCR(K),ZCR(K),CCR(K)                                        
                  ENDDO                                                         
                ENDDO                                                           
              ENDIF                                                             
              IF(LLSU.GE.1) THEN                                                
                DO L=1,LLSU                                                     
                  NBFCR                                                         
                  DO K=1,NBFCR                                                  
                    NCR(K),ZCR(K),CCR(K)                                        
                  ENDDO                                                         
                ENDDO                                                           
              ENDIF                                                             
            ENDDO                                                               
          ENDIF                                                                 
                                                                                
  10)     DO IS=1,NS                                                            
            MTYPE(IS),NF(IS),NC(IS),CHG(IS)                                     
            FORMAT(A3,2I3,F3.0)                                                 
            DO J=1,NC                                                           
              X(J),Y(J),Z(J)                                                    
            ENDDO                                                               
            IF(NC(IS).NE.1) THEN                                                
              DO J=1,NGEN                                                       
                IGEN(K,J),K=1,NC                                                
              ENDDO                                                             
            ENDIF                                                               
            DO J=1,NF                                                           
              MCONS(J),IGCS(J)                                                  
            ENDDO                                                               
            IF(NCRS.NE.0) THEN                                                  
              MCRS(IS)                                                          
            ENDIF                                                               
          ENDDO                                                                 
                                                                                

 ****************************************************************************** 
                                                                                
                                EXPLANATION OF DATA                             
                                                                                
 ****************************************************************************** 
                                                                                
   1)     TITLE               This should include the name of the molecule and  
                              basis set and geometry information; it is used to 
                              label data sets used in all subsequent programs.  
                                                                                
                                                                                
   2)     NGEN                Number of symmetry operators (on nuclei) to be    
                              read in.  Only the generators are required        
                                                                                
          NS                  Number of symmetry-distinct types of atoms        
                                                                                
          NAORDS              Number of AO reduction sets.  Usually there will  
                              be one AO reduction set for each class of         
                              function (s,p,d,...) on each symmetry-distinct    
                              atom.  Other atoms can use the same AO reduction  
                              set.                                              
                                                                                
          NCONS               Number of sets of exponents and contraction       
                              coefficients to be read in.  All of the           
                              contraction coefficients for a given set of       
                              primitives are contained in one set.  For         
                              p,d,... functions, all components (x,y,z etc.)    
                              are in one set.                                   
                                                                                
          NGCS                Number of transformation matrices relating AOs to 
                              SOs to be read in.  Usually this will be the same 
                              as the number of AO reduction sets.               
                                                                                
          ITOL                AO integrals with overlap exponential factors     
                              less than 10**(-ITOL) will be omitted.  The       
                              default is 20.                                    
                                                                                
          ICUT                Both AO and SO integrals with values less than    
                              10**(-ICUT) will be omitted.  The default is 9.   
                                                                                
          NTAPE               Unit number for output integral file.  The        
                              default is 4.                                     
                                                                                
          NLIST               Not currently in use                              
                                                                                
          INRM                Set to 1 for symmetry orbitals normalized with    
                              respect to one-center integrals.                  
                                                                                
          NCRS                Number of distinct sets of expansions for core    
                              and spin-orbit potentials                         
                                                                                
                                                                                
   3)     NST                 Number of irreducible representations             
                                                                                
          ND(I)               Degeneracy of the Ith irreducible representation  
                              (must be 1 in this version of the program)        
                                                                                
          ITYP(I)             Label for the Ith irreducible representation      
                                                                                

   4)     NDPT                Number of distinct products of irreducible        
                              representations to be read in.  Do not include    
                              any products involving the totally symmetric      
                              irreducible representation.  It is 0 for C1, C2,  
                              Cs, Ci; 1 for C2v, D2, C2h; 7 for D2h.            
                                                                                
                                                                                
   5)     P1(I),P2(I),P3(I)   Numbers corresponding to irreducible              
                              representations as defined in data set 3 such     
                              that P1 X P2 = P3.  For C2v, D2, and C2h, these   
                              must be 2 3 4 (in any order).  See example 1 for  
                              D2h.                                              
                                                                                
                                                                                
   6)     NREP(I)             Number of irreducible representations in the Ith  
                              AO reduction set                                  
                                                                                
          IREP(J)             List of the irreducible representations in the    
                              Ith AO reduction set                              
                                                                                
                                                                                
   7)     ICSU(I)             Number of SOs in the Ith set of SO coefficients   
                                                                                
          ICTU(I)             Number of AOs in the Ith set of SO coefficients   
                                                                                
          IAORDS(I)           Index of the AO reduction set corresponding to    
                              the Ith set of SO coefficients                    
                                                                                
          ISOCOEF(K,J)        The coefficient of the Kth AO in the Jth SO of    
                              this set.  The input values have the sign of the  
                              desired SO coefficient but the magnitude is equal 
                              to the square of the coefficient.  This allows    
                              the coefficients for almost all point groups to   
                              be expressed in integer form.                     
                                                                                
                                                                                
   8)     ICONU(I)            Number of primitives in the Ith contraction set   
                                                                                
          LMNP1(I)            Principal quantum number for the Ith contraction  
                              set (1 for 1s, 2 for 2p, 3 for 3d, etc.)          
                                                                                
          NRCR(I)             Number of contractions in the Ith contraction set 
                                                                                
          ZET(J,I)            Exponent of the Jth primitive in the Ith          
                              contraction set                                   
                                                                                
          ETA(K,J,I)          Contraction coefficient of the Jth primitive in   
                              the Kth contraction in the Ith contraction set    
                                                                                

   9)     LCRU                l value for the first type of shell not included  
                              in core (maximum value = 4)                       
                                                                                
          LLSU                Highest l value for shells with spin-orbit        
                              potentials (maximum value = 3)                    
                                                                                
          NBFCR               Number of functions in potential expansion        
                                                                                
                                                               2                
          NCR(K)              n value for expansion function, R (V-ZCORE/R)     
                              form                                              
                                                                                
          ZCR(K)              Exponent for expansion function                   
                                                                                
          CCR(K)              Coefficient for expansion function.               
                                                                                
                              Expansions in order: V(l=LCRU), V(s)-V(l=LCRU),   
                              V(p)-V(l=LCRU),... for core; V(p), V(d), ...,     
                              V(l=LLSU) for spin-orbit                          
                                                                                
                                                                                
  10)     MTYPE(IS)           Label for the Ith type of symmetry-distinct atom  
                                                                                
          NF(IS)              Number of AO sets for each of these atoms         
                                                                                
          NC(IS)              Number of symmetry-related atoms of the Ith type  
                                                                                
          CHG(IS)             Charge on the Ith type of atom (do not include    
                              core charge if core potentials are used)          
                                                                                
          X(J),Y(J),Z(J)      Coordinates (a.u.) for the Jth atom of this type  
                                                                                
          IGEN(K,J)           The effect the Jth generator of the nuclear       
                              interchange group has on the Kth atom of this     
                              type.  A 2-fold rotation would be represented by  
                                         2 1                                    
                              It is always assumed the starting order is        
                                         1 2 .....                              
                                                                                
          MCONS(J)            Index of the Jth contraction set to be placed on  
                              all atoms of this type                            
                                                                                
          IGCS(J)             Index of the Jth set of SO coefficients to be     
                              applied to the Jth contraction set.               
                                                                                
          MCRS(IS)            Index for the core and spin-orbit expansion set   
                                                                                

 ****************************************************************************** 
                                                                                
                              PROGRAM OPERATION                                 
                                                                                
 ****************************************************************************** 
                                                                                
                                                                                
    REDIMENSIONING:                                                             
                                                                                
                All dimensions are set in ARGOS and SEG1MN, as explained by     
           comment cards there.  The following are the quantities involved:     
                                                                                
    MSUP   Maximum number of symmetry-inequivalent types of atoms               
    MSTUP  Maximum number of irreducible representations                        
    MRCRUP Maximum number of contractions in a contraction set                  
    MCONUP Maximum number of primitives in a contraction set                    
    MCUP   Maximum number of symmetry-equivalent atoms                          
    KAORDP Maximum number of AO reduction sets                                  
    MCONSP Maximum number of contraction sets                                   
    MGCSUP Maximum number of SO transformation sets                             
    MRUP   Maximum number of irreducible representations in an AO reduction set 
    MCSUP  Maximum number of SOs in a transformation matrix                     
    MCTUP  Maximum number of AOs in a transformation matrix                     
    MCRUP  Maximum number of expansion functions for potentials                 
    MSFUP  Maximum number of function sets                                      
    MGUP   Maximum number of operators in the nuclear interchange group         
    MSFRUP Maximum number of SOs                                                
    MNRUP  Maximum number of charge distributions from a pair of function sets  
    MPRUP  Maximum number of 1-electron integrals (of one type)                 
    MCCUP  Maximum number of symmetry-unique center combinations for 4 types    
                of atoms                                                        
    MBLUP  Maximum amount of work space for SO matrices, products of SO         
                coefficients, and integral arrays                               
                                                                                
                Messages are printed if dimensions are exceeded; most are set   
           to fairly high values and only rarely need to be changed.  If a      
           message is printed, look for PARAMETER statement(s) in ARGOS and     
           SEG1MN containing the variable name printed.                         
                                                                                
    SEGMENTING (overlaying):                                                    
                                                                                
                The program can be run in a simple segmented form (one-electron 
           code, then two-electron code):                                       
                                                                                
       Segments:                                                                
          root              (main,argos,rt123,root4,root5)                      
          one-electron      (seg1mn)                                            
          two-electron      (twoint)                                            
                                                                                

 ****************************************************************************** 
                                                                                
                                   NOTES                                        
                                                                                
 ****************************************************************************** 
                                                                                
      ARGOS was written at Argonne National Laboratory and Ohio State           
 University in 1982 and 1983 with help from R. L. Shepard.  It was based on     
 I94720, a corresponding program for segmented contractions, which was written  
 in 1979 at the National Resource for Computation in Chemistry with support     
 from the H. F. Schaefer group at the University of California, Berkeley.       
 I94720, in turn, was based on SAINT (I43210).  Core-potential and spin-orbit   
 integrals were added to ARGOS in 1983 and 1984 at Lawrence Livermore National  
 Laboratory with help from N. W. Winter.                                        
                                                                                
      Support has been provided by the above institutions, the Department of    
 Energy, the National Science Foundation, and Cray Research, Inc.               
                                                                                
      Some subroutines for primitive AO integral evaluation were provided from  
 the HONDO and MELDPS systems (see REFERENCES) and have been modified to        
 varying degrees.                                                               
                                                                                
      Distribution of this program is handled primarily through Argonne         
 National Laboratory as part of the COLUMBUS system of programs.  Contact       
                            shepard@tcg.anl.gov                                 
                                                                                
                                                                                
 *******************************************************************            
                                                                                
    This computer program contains work performed partially by the              
    Argonne National Laboratory Theoretical Chemistry Group under               
    the auspices of the Office of Basic Energy Sciences,                        
    Division of Chemical Sciences, U.S. Department of Energy,                   
    under contract W-31-109-ENG-38.                                             
                                                                                
    These programs may not be (re)distributed without the                       
    written consent of the Argonne Theoretical Chemistry Group.                 
                                                                                
    Since these programs are under development, correct results                 
    are not guaranteed.                                                         
                                                                                
 *******************************************************************            
                                                                                

 ****************************************************************************** 
                                                                                
                              SAMPLE DATA SETS                                  
                                                                                
 ****************************************************************************** 
                                                                                
 EXAMPLE 1.  This data set is for F2 using D2h symmetry.  Note that there is    
 only one nuclear interchange operator.  For D2h, 7 irrep products need to be   
 specified; the ones given here are consistent with the standard 8x8            
 multiplication table.  The basis set is generally contracted and omits the 3s  
 combination of cartesian d orbitals, the 4p combination of cartesian           
 f orbitals, and the 5s and 5d combinations of cartesian g orbitals.            
                                                                                
 F2 R=2.7       BASIS SET: cc-pVQZ (5s, 4p, 3d, 2f, 1g)                         
  1  1  5  5  5 20 15  0  0  1 / !NGEN,NS,NAORDS,NCONS,NGCS,ITOL,ICUT,,,INRM    
  8  1ag   1b1g  1b2g  1b3g  1au   1b1u  1b2u  1b3u                             
  7  / !No. of irrep products                                                   
  2  3  4  / !S1 = S2xS3                                                        
  2  5  6                                                                       
  2  7  8                                                                       
  3  5  7                                                                       
  3  6  8                                                                       
  4  5  8                                                                       
  4  6  7  / !7 irrep products required for D2h                                 
  2  1  6  / !Length, list of irreps (s set)                                    
  6  8  7  6  3  4  1  / !(p set)                                               
 10  1  1  2  3  4  6  6  5  8  7/ !(d set)                                     
 14  1  1  2  3  3  4  4  5  6  6  7  7  8  8/ !(f set)                         
 18  1  1  1  2  3  4  2  3  4  6  6  6  5  8  7  5  8  7  / !(g set)           
  2  2  1  / !No. of SOs, No. of AOs, AO set index (s set)                      
  1  1     / !AO to SO transformation (s set)                                   
  1 -1     /                                                                    
  6  6  2  / !No. of SOs, No. of AOs, AO set index (p set)                      
  1  0  0  1  0  0  / !AO to SO transformation (p set)                          
  0  1  0  0  1  0  /                                                           
  0  0  1  0  0  1  /                                                           
  1  0  0 -1  0  0  /                                                           
  0  1  0  0 -1  0  /                                                           
  0  0  1  0  0 -1  /                                                           
 10 12  3  / !No. of SOs, No. of AOs, AO set index (d set)                      
  1  1 -4  0  0  0  1  1 -4  0  0  0  / !AO to SO transformation (d set)        
  1 -1  0  0  0  0  1 -1  0  0  0  0  /                                         
  0  0  0  1  0  0  0  0  0  1  0  0  /                                         
  0  0  0  0  1  0  0  0  0  0  1  0  /                                         
  0  0  0  0  0  1  0  0  0  0  0  1  /                                         
  1  1 -4  0  0  0 -1 -1  4  0  0  0  /                                         
  1 -1  0  0  0  0 -1  1  0  0  0  0  /                                         
  0  0  0  1  0  0  0  0  0 -1  0  0  /                                         
  0  0  0  0  1  0  0  0  0  0 -1  0  /                                         
  0  0  0  0  0  1  0  0  0  0  0 -1  /                                         

 14 20  4  / !No. of SOs, No. of AOs, AO set index (f set)                      
  0  0  4  0 -9  0 -9  0  0  0  0  0 -4  0  9  0  9  0  0  0  / !(f set)        
  0  0  0  0  1  0 -1  0  0  0  0  0  0  0 -1  0  1  0  0  0  /                 
  0  0  0  0  0  0  0  0  0  1  0  0  0  0  0  0  0  0  0 -1  /                 
  4  0  0  0  0 -9  0 -9  0  0 -4  0  0  0  0  9  0  9  0  0  /                 
  0  0  0  0  0  1  0 -1  0  0  0  0  0  0  0 -1  0  1  0  0  /                 
  0  4  0 -9  0  0  0  0 -9  0  0 -4  0  9  0  0  0  0  9  0  /                 
  0  0  0  1  0  0  0  0 -1  0  0  0  0 -1  0  0  0  0  1  0  /                 
  0  0  0  0  0  0  0  0  0  1  0  0  0  0  0  0  0  0  0  1  /                 
  0  0  4  0 -9  0 -9  0  0  0  0  0  4  0 -9  0 -9  0  0  0  /                 
  0  0  0  0  1  0 -1  0  0  0  0  0  0  0  1  0 -1  0  0  0  /                 
  0  4  0 -9  0  0  0  0 -9  0  0  4  0 -9  0  0  0  0 -9  0  /                 
  0  0  0  1  0  0  0  0 -1  0  0  0  0  1  0  0  0  0 -1  0  /                 
  4  0  0  0  0 -9  0 -9  0  0  4  0  0  0  0 -9  0 -9  0  0  /                 
  0  0  0  0  0  1  0 -1  0  0  0  0  0  0  0  1  0 -1  0  0  /                 
 18 30  5  / !No. of SOs, No. of AOs, AO set index (g set)                      
   1   1   1   0   0   0   0   0   0  -9  -9  -9   0   0   0                    
   1   1   1   0   0   0   0   0   0  -9  -9  -9   0   0   0  /                 
  -1  -1   4   0   0   0   0   0   0 144 -36 -36   0   0   0                    
  -1  -1   4   0   0   0   0   0   0 144 -36 -36   0   0   0  /                 
   1  -1   0   0   0   0   0   0   0   0 -36  36   0   0   0                    
   1  -1   0   0   0   0   0   0   0   0 -36  36   0   0   0  /                 
   0   0   0  -1   0  -1   0   0   0   0   0   0   0   0  36                    
   0   0   0  -1   0  -1   0   0   0   0   0   0   0   0  36  /                 
   0   0   0   0  -1   0   0  -1   0   0   0   0   0  36   0                    
   0   0   0   0  -1   0   0  -1   0   0   0   0   0  36   0  /                 
   0   0   0   0   0   0  -1   0  -1   0   0   0  36   0   0                    
   0   0   0   0   0   0  -1   0  -1   0   0   0  36   0   0  /                 
   0   0   0   1   0  -1   0   0   0   0   0   0   0   0   0                    
   0   0   0   1   0  -1   0   0   0   0   0   0   0   0   0  /                 
   0   0   0   0   1   0   0  -1   0   0   0   0   0   0   0                    
   0   0   0   0   1   0   0  -1   0   0   0   0   0   0   0  /                 
   0   0   0   0   0   0   1   0  -1   0   0   0   0   0   0                    
   0   0   0   0   0   0   1   0  -1   0   0   0   0   0   0  /                 
   1   1   1   0   0   0   0   0   0  -9  -9  -9   0   0   0                    
  -1  -1  -1   0   0   0   0   0   0   9   9   9   0   0   0  /                 
  -1  -1   4   0   0   0   0   0   0  144 -36 -36  0   0   0                    
   1   1  -4   0   0   0   0   0   0 -144  36  36  0   0   0  /                 
   1  -1   0   0   0   0   0   0   0   0 -36  36   0   0   0                    
  -1   1   0   0   0   0   0   0   0   0  36 -36   0   0   0  /                 
   0   0   0  -1   0  -1   0   0   0   0   0   0   0   0  36                    
   0   0   0   1   0   1   0   0   0   0   0   0   0   0 -36  /                 
   0   0   0   0  -1   0   0  -1   0   0   0   0   0  36   0                    
   0   0   0   0   1   0   0   1   0   0   0   0   0 -36   0  /                 
   0   0   0   0   0   0  -1   0  -1   0   0   0  36   0   0                    
   0   0   0   0   0   0   1   0   1   0   0   0 -36   0   0  /                 
   0   0   0   1   0  -1   0   0   0   0   0   0   0   0   0                    
   0   0   0  -1   0   1   0   0   0   0   0   0   0   0   0  /                 
   0   0   0   0   1   0   0  -1   0   0   0   0   0   0   0                    
   0   0   0   0  -1   0   0   1   0   0   0   0   0   0   0  /                 
   0   0   0   0   0   0   1   0  -1   0   0   0   0   0   0                    
   0   0   0   0   0   0  -1   0   1   0   0   0   0   0   0  /                 

   12    1    5  / !No. primitives, PQN, No. contracted fct. (s set)            
    74530.         0.000095  -0.000022      0.0        0.0        0.0           
    11170.         0.000738  -0.000172      0.0        0.0        0.0           
     2543.         0.003858  -0.000891      0.0        0.0        0.0           
      721.0        0.015926  -0.003748      0.0        0.0        0.0           
      235.9        0.054289  -0.012862      0.0        0.0        0.0           
       85.60       0.149513  -0.038061      0.0        0.0        0.0           
       33.55       0.308252  -0.086239      0.0        0.0        0.0           
       13.93       0.394853  -0.155865      0.0        0.0        0.0           
        5.915      0.211031  -0.110914      0.0        0.0        0.0           
        1.843      0.017151   0.298761   1.000000      0.0        0.0           
        0.7124    -0.002015   0.585013      0.0     1.000000      0.0           
        0.2637     0.000869   0.271159      0.0        0.0     1.000000         
    6    2    4  / !No. primitives, PQN, No. contracted fct. (p set)            
       80.39       0.006347      0.0        0.0        0.0                      
       18.63       0.044204      0.0        0.0        0.0                      
        5.694      0.168514      0.0        0.0        0.0                      
        1.953      0.361563   1.000000      0.0        0.0                      
        0.6702     0.442178      0.0     1.000000      0.0                      
        0.2166     0.243435      0.0        0.0     1.000000                    
    3    3    3  / !No. primitives, PQN, No. contracted fct. (d set)            
        5.014      1.000000      0.0        0.0                                 
        1.725         0.0     1.000000      0.0                                 
        0.586         0.0        0.0     1.000000                               
    2    4    2  / !No. primitives, PQN, no. contracted fct. (f set)            
        3.562      1.000000      0.0                                            
        1.148         0.0     1.000000                                          
    1    5    1  / !No. primitives, PQN, No. contracted fct. (g set)            
        2.376      1.000000                                                     
  F  5  2  9.  / !Symbol, No. AO sets, No. related atoms, Nuc. charge           
  0.000000  0.000000  0.000000                                                  
  0.000000  0.000000  2.70      / !Coordinates for the related atoms            
  2  1  / !Result of the generator on the nuclei                                
  1  1  / !Index of contraction set, Index of SO set for this atom set          
  2  2                                                                          
  3  3                                                                          
  4  4                                                                          
  5  5                                                                          
                                                                                

 EXAMPLE 2.  This example is for methylene with C2v symmetry.  One irrep        
 product is required.  Because methylene is planar, there is only one nuclear   
 interchange generator.  The 3s combination of cartesian d orbitals is          
 included.  An effective core potential and a spin-orbit operator for the       
 carbon atom are used.                                                          
                                                                                
 CH2  (4s5p1d/5s1p)-->(2s2p1d/3s1p)  (1.09A, 80)                                
  1  2  5  7  5  0  0  0  0  1  1 /                                             
  4  1a1   1a2   1b1   1b2 / Irrep labels                                       
  1                                                                             
  4  3  2 / Irrep product                                                       
  1  1                                                                          
  3  1  3  4                                                                    
  6  1  1  1  2  3  4                                                           
  2  1  4                                                                       
  6  1  1  2  3  4  4                                                           
  1  1  1 / C s orbitals                                                        
  1                                                                             
  3  3  2 / C p orbitals                                                        
  0  0  1                                                                       
  1  0  0                                                                       
  0  1  0                                                                       
  6  6  3 / C d orbitals                                                        
  1  1  1  0  0  0 / 3s combination of cartesian d orbitals                     
  1  1 -4  0  0  0                                                              
  1 -1  0  0  0  0                                                              
  0  0  0  1  0  0                                                              
  0  0  0  0  1  0                                                              
  0  0  0  0  0  1                                                              
  2  2  4 / H s orbitals                                                        
  1  1                                                                          
  1 -1                                                                          
  6  6  5 / H p orbitals                                                        
  0  0 -1  0  0 -1                                                              
  0 -1  0  0  1  0                                                              
  1  0  0 -1  0  0                                                              
  1  0  0  1  0  0                                                              
  0  0 -1  0  0  1                                                              
  0 -1  0  0 -1  0                                                              
  4  1  2 /                                                                     
   25.030520     -0.0107583     0.0        /                                    
    3.357825     -0.1374182     0.0        /                                    
    0.483314      0.5771984     0.0        /                                    
    0.151774      0.5349547     1.0        /                                    
  5  2  2 /                                                                     
   18.477038      0.0143242     0.0        /                                    
    4.076157      0.0883853     0.0        /                                    
    1.185513      0.2920257     0.0        /                                    
    0.379641      0.4999565     0.0        /                                    
    0.120413      0.3408323     1.0        /                                    
  1  3  1 /                                                                     
    0.75          1.0        /                                                  
  3  1  1 /                                                                     
   33.64          0.02537400 /                                                  
    5.058         0.18968400 /                                                  
    1.147         0.85293300 /                                                  
  1  1  1 /                                                                     
    0.3211        1.0        /                                                  

  1  1  1 /                                                                     
    0.1013        1.0        /                                                  
  1  2  1 /                                                                     
    1.0           1.0        /                                                  
  1  1                                                                          
  3 / C p core potential                                                        
  1   51.6159       -1.434846 /                                                 
  2   18.0668       -4.074550 /                                                 
  2    5.3528       -0.559313 /                                                 
  4 / C s-p core potential                                                      
  0   12.2112        3.037970 /                                                 
  1    6.2707       -4.675364 /                                                 
  2    4.1732       71.589258 /                                                 
  2    3.8191      -47.098215 /                                                 
  3 / C p spin-orbit operator                                                   
  1   51.6159        0.028402 /                                                 
  2   18.0668       -0.005600 /                                                 
  2    5.3528        0.004248 /                                                 
 C   3  1  4 / Nuc. charge reduced because of core potential                    
    0.0           0.0           0.0       /                                     
  1  1                                                                          
  2  2                                                                          
  3  3                                                                          
  1 / Core, spin-orbit potential index                                          
 H   4  2  1                                                                    
    0.0           1.32401540    1.57790010 /                                    
    0.0          -1.32401540    1.57790010 /                                    
  2  1 / Nuclear interchange generator                                          
  4  4                                                                          
  5  4                                                                          
  6  4                                                                          
  7  5                                                                          
  0 / No core, spin-orbit potential