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CICPHFL.FORT10
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CICPHFL.FORT10
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C**********************************************************************
c Moved to PSI distribution disk on 2/4/89 by clj.
C**********************************************************************
C PROGRAM LAST UPDATED APRIL 14, 1985 *
C BY: TJL *
C**********************************************************************
SUBROUTINE GETINT(A,ETA,ZETA,F,ALPHA,BETA,IJORD,KADD,LADD,
1IJADD,IJGRP,ORBSYM,INTS,S,EPA,JT1C,IOFF,EAVF)
IMPLICIT INTEGER (A-Z)
LOGICAL IJEQ,IJKEQ,JKEQ
INTEGER XDF,N112(112),JULIA(70)
REAL*8 A0,A1,A2,A1S2,A4,FOCC,EAVF(NUMIJ)
REAL*8 CI1,CI2,H11,H12,H22,ONE,DERC1,DERC2
DIMENSION IJORD(NUMIJ),KADD(SYMORB),LADD(SYMORB),JT1C(1)
DIMENSION ORBSYM(NORBS),IJADD(NUMIJ),IJGRP(NUMIJ)
DIMENSION IOFF(NUMIJ)
REAL*8 A(IJIND,IJIND3),F(NORBS),INTS(NMAX)
1,S(NUMIJ,NDF),EPA(NORBS,NORBS)
REAL*8 ZETA(NUMIJ,NORBS),ALPHA(NUMIJ),BETA(NUMIJ)
REAL*8 C1A,C2A,C1,C2
REAL*8 VAL1,VAL2,VAL3,ETA(NUMIJ),ESCF,REPNUC
COMMON /CIA/ C1A(45),C2A(45),C1,C2,ESCF
C!!! COMMON /TAPES/ IT22,IT8,NOUT,IT2,IT42,JTAP1,IUTAP,JTAP2
COMMON /TAPES/ NOUT,ICHK,IT30,IT42,IT47,IT52,IT58,IT94,IT96,IT98
COMMON /DIMSG/ SYMORB,NUMIJ,NBF,NMAX,NBFORB,NSYM,NDF,NORBS
COMMON /POINT/ FOCC(5),IPOINT(5),JPOINT(5),NSORB(5)
COMMON /FUNCS/ IOCC,JOCC,KOCC,NTYPES,NBSET,NAT
COMMON /OCCS/ NSPE,NSA,NSB,NALP,NOP,NDOC,LFERM,NUOC,IJIND,IJIND3
COMMON /LOC22/ IA22(100),IBF2AT(284)
COMMON /IEXT/ IPRINT,IGRP,ICIDIP
COMMON /REN/ REPNUC
COMMON /TCSCF/ DERC1,DERC2,CI1,CI2,H11,H12,H22,ONE,ITCSCF
C
C WRITE(*,2222)
C2222 FORMAT(/' IN GETINT')
C WRITE(*,*) ' C1,C2 ',C1,C2
3001 FORMAT(10I5)
DO 3010 IJUL=1,70
JULIA(IJUL)=0
3010 CONTINUE
WRITE(ICHK,*) ' THE SPECIAL PARAMETERS '
WRITE(ICHK,3001) NSPE,NSA,NSB,NALP,NOP,NDOC,
+ LFERM,NUOC,IJIND,IJIND3
CTJL WRITE(ICHK,*) ' THE IJORD ARRAY:'
CTJL WRITE(ICHK,3001) (IJORD(III), III=1,NUMIJ)
IJIND2=IJIND
A0=0.0D+00
A1=1.0D+00
A2=2.0D+00
A4=4.00D+00
A1S2=0.50D+00
C H11=A0
C H22=A0
C H12=A0
CTJL DO 3020 I=1,NORBS
CTJL DO 3030 J=1,NORBS
CTJL E11(I,J)=A0
CTJL E22(I,J)=A0
CTJL E12(I,J)=A0
C3030 CONTINUE
C3020 CONTINUE
DO 3040 I=1,NORBS
F(I)=F(I)*A1S2
CTJL WRITE(*,*) ' I,F ',I,F(I)
3040 CONTINUE
CTJL DO 3050 II=1,NDF
CTJL DO 3060 I=1,NORBS
CTJL DO 3070 J=1,NORBS
CTJL W(I,J,II)=A0
C3070 CONTINUE
C3060 CONTINUE
C3050 CONTINUE
ESCF=A0
C NINR=NBF*NORBS*2
C INTSRT=((NINR-1)/112+6)*112
C NIJR=NUMIJ*2
C INTSRT=INTSRT+((NIJR-1)/112+1)*224
C NBFSQ=NBF*NBF*2
C INTSRT=INTSRT+((NBFSQ-1)/112+2)*112
C NKL=(NORBS*(NORBS+1))/2
C INTSRT=INTSRT+((NKL-1)/112+1)*224
C NIN=NSYM*NORBS
C INTSRT=INTSRT+((NIN-1)/112+1)*224+1
C
C NEW WAY OF OBTAINING INTSRT
CALL RFILE(IT52)
WRITE(ICHK,2223)
2223 FORMAT(/' OPENED IT52')
CTJL CALL SREW(IT52) THIS IS DONE IN RFILE
CALL SREAD(IT52,N112,112)
CALL RGETSA(IT52,INTSRT)
CTJL WRITE(ICHK,2224) INTSRT
C2224 FORMAT(/' CALLED RGETSA',I8)
CIBM CALL RSETSA(IT52,INTSRT)
CTJL WRITE(ICHK,2225) INTSRT
CTJL WRITE(NOUT,2225) INTSRT
C2225 FORMAT(/' CALLED RSETSA',I8)
IGRP=0
C
IIJJ=0
DO 3080 II=1,NORBS
DO 3090 JJ=1,II
IIJJ=IIJJ+1
ETA(IIJJ)=A0
EAVF(IIJJ)=A0
DO 3100 III=1,NORBS
ZETA(IIJJ,III)=A0
3100 CONTINUE
3090 CONTINUE
3080 CONTINUE
C
C
C CONSTRUCT ETA AND ZETA MATRICIES
C
DO 3110 IOR=NORBS,LFERM,-1
IO=IOFF(IOR)
II=IO+IOR
ISM=ORBSYM(IOR)
ITYP=1
DO 3120 JOR=IOR,LFERM,-1
JO=IOFF(JOR)
IJ=IO+JOR
JJ=JO+JOR
IF (IGRP .NE. IJGRP(IOFF(IOR)+JOR)) THEN
WRITE(ICHK,3002) IOR,JOR,IGRP,IJGRP(IOFF(IOR)+JOR)
3002 FORMAT(' IOR=',I5,' JOR=',I5,' IGRP=',I5,' NEW GROUP=',I5)
CIBM CALL RGETSA(IT52,IX)
CIBM WRITE(NOUT,2001) IX
C2001 FORMAT(' READING FROM IT52 AT ADR ',I8)
CALL SREAD(IT52,INTS,NMAX*2)
CCC WRITE(NOUT,1901)
CCC WRITE(NOUT,1902) (INTS(III), III=1,NMAX)
1901 FORMAT(/' HERE ARE A FEW INTEGRALS FROM IT52:')
1902 FORMAT(10F10.6)
SRIN=SRIN+NMAX*2/112
IGRP=IJGRP(IOFF(IOR)+JOR)
WRITE(ICHK,3003) IGRP
3003 FORMAT(' NOW IGRP=',I5)
END IF
JSM=ORBSYM(JOR)
IJEQ=IOR.EQ.JOR
IJT=ITYP
IF (IJEQ) IJT=IJT+2
IJSYM=IEOR((ISM-1),(JSM-1))
KOFF=IJSYM*NORBS
JAD=IJADD(IJ)
DO 3130 KOR=1,NUOC
KO=IOFF(KOR)
IK=IO+KOR
JK=JO+KOR
KK=KO+KOR
KSM=ORBSYM(KOR)
JKEQ=JOR.EQ.KOR
IJKT=IJT
IF (JKEQ) IJKT=IJKT+1
IJKEQ=IJEQ.AND.JKEQ
IJKSYM=IEOR(IJSYM,(KSM-1))
LOFF=IJKSYM*NORBS
KAD=JAD+KADD(KOFF+KOR)
DO 3140 LOR=1,KOR
LO=IOFF(LOR)
IL=IO+LOR
JL=JO+LOR
KL=KO+LOR
LL=LO+LOR
CTJL IF (JOR.EQ.KOR .AND. KOR.EQ.LOR .AND. LOR.LT.IOR) GOTO
CTJL * 300
LSM=ORBSYM(LOR)
IF ((LSM-1) .NE. IJKSYM) GOTO 300
IJKLT=IJKT
IF (IJKEQ .AND. KOR.GT.LOR) IJKLT=IJKLT+1
IF (KOR.EQ.LOR) IJKLT=IJKLT+3
LAD=KAD+LADD(LOFF+LOR)
IF (IJKLT.GT.7 .OR. IJKLT.LT.1) THEN
WRITE(NOUT,2004) IJKLT,IOR,JOR,KOR,LOR,IBF,JBF,KBF,
* LBF,ISM,JSM,KSM,LSM
2004 FORMAT(/' IN GETDM, IJKLT UNKNOWN TYPE ',I5/' ORBITALS
* :',4I5/' BASIS FUNCTIONS :',4I5/' SYMMETRIES :',4I5)
CALL ABORTS
END IF
IF (LAD .GT. NMAX) THEN
WRITE(NOUT,2005) LAD
2005 FORMAT(/' IN GETDM, LAD TOO BIG :',I6)
CALL ABORTS
END IF
GOTO (10,20,30,40,50,60,70)IJKLT
10 CONTINUE
C THIS TYPE (ALL DIFFERENT) DOES NOT CONTRIBUTE
GOTO 300
20 CONTINUE
WRITE(NOUT,2006)
2006 FORMAT(/ ' IN CONSTRUCTON OF ETA AND ZETA, J=K IS NOT
* POSSIBLE DO THE FIRST SET OF LOOPS'/' ERROR IN LOOPS SOMEWHERE')
CALL ABORTS
30 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
ETA(KL)=ETA(KL)+ALPHA(IK)*VAL2+BETA(IK)*VAL1
EAVF(KL)=EAVF(KL)+F(IOR)*(A2*VAL2-VAL1)
DO 3150 J2=1,NORBS
IJ2=IOFF(MAX(IOR,J2))+MIN(IOR,J2)
ZETA(KL,J2)=ZETA(KL,J2)+ALPHA(IJ2)*VAL2+BETA(IJ2)*
* VAL1
3150 CONTINUE
GOTO 300
40 CONTINUE
C THIS TYPE (K=L) DOES NOT CONTRIBUTE
GOTO 300
50 CONTINUE
WRITE(NOUT,2007)
2007 FORMAT(/ ' IN CONSTRUCTON OF ETA AND ZETA, I=J=K IS N
*OT POSSIBLE DO THE FIRST SET OF LOOPS'/' ERROR IN LOOPS SOMEWHERE
*')
CALL ABORTS
60 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
ETA(LL)=ETA(LL)+ALPHA(IL)*VAL2+BETA(IL)*VAL1
EAVF(LL)=EAVF(LL)+F(IOR)*(A2*VAL2-VAL1)
DO 3160 J2=1,NORBS
IJ2=IOFF(MAX(IOR,J2))+MIN(IOR,J2)
ZETA(LL,J2)=ZETA(LL,J2)+ALPHA(IJ2)*VAL2+BETA(IJ2)*
* VAL1
3160 CONTINUE
GOTO 300
70 CONTINUE
WRITE(NOUT,2008)
2008 FORMAT(/ ' IN CONSTRUCTON OF ETA AND ZETA,I=J=K=L IS
*NOT POSSIBLE DO THE FIRST SET OF LOOPS'/' ERROR IN LOOPS SOMEWHER
*E')
CALL ABORTS
300 CONTINUE
3140 CONTINUE
3130 CONTINUE
DO 3170 KOR=LFERM,JOR
KSM=ORBSYM(KOR)
KO=IOFF(KOR)
IK=IO+KOR
JK=JO+KOR
KK=KO+KOR
JKEQ=JOR.EQ.KOR
IJKT=IJT
IF (JKEQ) IJKT=IJKT+1
IJKEQ=IJEQ.AND.JKEQ
IJKSYM=IEOR(IJSYM,(KSM-1))
LOFF=IJKSYM*NORBS
KAD=JAD+KADD(KOFF+KOR)
DO 3180 LOR=1,NUOC
CTJL IF (JOR.EQ.KOR .AND. KOR.EQ.LOR .AND. LOR.LT.IOR) GOTO
CTJL * 301
LSM=ORBSYM(LOR)
IF ((LSM-1) .NE. IJKSYM) GOTO 301
LO=IOFF(LOR)
IL=IO+LOR
JL=JO+LOR
KL=KO+LOR
LL=LO+LOR
IJKLT=IJKT
IF (IJKEQ .AND. KOR.GT.LOR) IJKLT=IJKLT+1
IF (KOR.EQ.LOR) IJKLT=IJKLT+3
LAD=KAD+LADD(LOFF+LOR)
IF (IJKLT.GT.7 .OR. IJKLT.LT.1) THEN
WRITE(NOUT,2004)IJKLT,IOR,JOR,
* KOR,LOR,IBF,JBF,KBF,LBF,ISM,JSM,KSM,LSM
CALL ABORTS
END IF
IF (LAD .GT. NMAX) THEN
WRITE(NOUT,2005) LAD
CALL ABORTS
END IF
GOTO (11,21,31,41,51,61,71)IJKLT
11 CONTINUE
C THIS TYPE (ALL DIFFERENT) DOES NOT CONTRIBUTE
GOTO 301
21 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
ETA(IL)=ETA(IL)+ALPHA(IJ)*VAL2+BETA(IJ)*VAL1
EAVF(IL)=EAVF(IL)+F(JOR)*(A2*VAL2-VAL1)
DO 3190 K2=1,NORBS
KL2=IOFF(MAX(JOR,K2))+MIN(JOR,K2)
ZETA(IL,K2)=ZETA(IL,K2)+ALPHA(KL2)*VAL2+BETA(KL2)*
* VAL1
3190 CONTINUE
GOTO 301
31 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
ETA(KL)=ETA(KL)+ALPHA(IK)*VAL2+BETA(IK)*VAL1
EAVF(KL)=EAVF(KL)+F(IOR)*(A2*VAL2-VAL1)
DO 3200 J2=1,NORBS
IJ2=IOFF(MAX(IOR,J2))+MIN(IOR,J2)
ZETA(KL,J2)=ZETA(KL,J2)+ALPHA(IJ2)*VAL2+BETA(IJ2)*
* VAL1
3200 CONTINUE
GOTO 301
41 CONTINUE
WRITE(NOUT,2009)
2009 FORMAT(/ ' IN CONSTRUCTON OF ETA AND ZETA, K=L IS N
*OT POSSIBLE DO THE 2ND SET OF LOOPS'/' ERROR IN LOOPS SOMEWHERE')
CALL ABORTS
GOTO 301
51 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
VAL3=INTS(LAD+3)
ETA(IL)=ETA(IL)+ALPHA(II)*VAL1+BETA(II)*VAL1+F(IOR)*
* VAL3
EAVF(IL)=EAVF(IL)+F(IOR)*(A2*VAL1-VAL1) + VAL3
DO 3210 J2=1,NORBS
IJ2=IOFF(MAX(IOR,J2))+MIN(IOR,J2)
ZETA(IL,J2)=ZETA(IL,J2)+ALPHA(IJ2)*VAL1+BETA(IJ2)*
* VAL1+F(J2)*VAL3
3210 CONTINUE
GOTO 301
61 CONTINUE
WRITE(NOUT,2010)
2010 FORMAT(/ ' IN CONSTRUCTON OF ETA AND ZETA,I=J=K IS N
*OT POSSIBLE DO THE 2ND SET OF LOOPS'/' ERROR IN LOOPS SOMEWHERE')
CALL ABORTS
71 CONTINUE
WRITE(NOUT,2011)
2011 FORMAT(/ ' IN CONSTRUCTON OF ETA AND ZETA,I=J=K=L IS
*NOT POSSIBLE DO THE 2ND SET OF LOOPS'/' ERROR IN LOOPS SOMEWHERE'
* )
CALL ABORTS
301 CONTINUE
3180 CONTINUE
DO 3220 LOR=LFERM,KOR
IF (JOR.EQ.KOR .AND. KOR.EQ.LOR .AND. LOR.LT.IOR) GOTO
* 302
LSM=ORBSYM(LOR)
IF ((LSM-1) .NE. IJKSYM) GOTO 302
LO=IOFF(LOR)
IL=IO+LOR
JL=JO+LOR
KL=KO+LOR
LL=LO+LOR
IJKLT=IJKT
IF (IJKEQ .AND. KOR.GT.LOR) IJKLT=IJKLT+1
IF (KOR.EQ.LOR) IJKLT=IJKLT+3
LAD=KAD+LADD(LOFF+LOR)
IF (IJKLT.GT.7 .OR. IJKLT.LT.1) THEN
WRITE(NOUT,2004) IJKLT,IOR,JOR,
* KOR,LOR,IBF,JBF,KBF,LBF,ISM,JSM,KSM,LSM
CALL ABORTS
END IF
IF (LAD .GT. NMAX) THEN
WRITE(NOUT,2005) LAD
CALL ABORTS
END IF
GOTO (12,22,32,42,52,62,72)IJKLT
12 CONTINUE
C THIS TYPE (ALL DIFFERENT) DOES NOT CONTRIBUTE
GOTO 302
22 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
ETA(IL)=ETA(IL)+ALPHA(IJ)*VAL2+BETA(IJ)*VAL1
EAVF(IL)=EAVF(IL)+F(JOR)*(A2*VAL2-VAL1)
DO 3230 K2=1,NORBS
KL2=IOFF(MAX(K2,JOR))+MIN(K2,JOR)
ZETA(IL,K2)=ZETA(IL,K2)+ALPHA(KL2)*VAL2+BETA(KL2)*
* VAL1
3230 CONTINUE
GOTO 302
32 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
ETA(KL)=ETA(KL)+ALPHA(IK)*VAL2+BETA(IK)*VAL1
EAVF(KL)=EAVF(KL)+F(IOR)*(A2*VAL2-VAL1)
DO 3240 J2=1,NORBS
IJ2=IOFF(MAX(IOR,J2))+MIN(IOR,J2)
ZETA(KL,J2)=ZETA(KL,J2)+ALPHA(IJ2)*VAL2+BETA(IJ2)*
* VAL1
3240 CONTINUE
GOTO 302
42 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
ETA(IJ)=ETA(IJ)+ALPHA(IL)*VAL2+BETA(IL)*VAL1
EAVF(IJ)=EAVF(IJ)+F(KOR)*(A2*VAL2-VAL1)
DO 3250 K2=1,NORBS
KL2=IOFF(MAX(K2,LOR))+MIN(K2,LOR)
ZETA(IJ,K2)=ZETA(IJ,K2)+ALPHA(KL2)*VAL2+BETA(KL2)*
* VAL1
3250 CONTINUE
GOTO 302
52 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
VAL3=INTS(LAD+3)
ETA(IL)=ETA(IL)+(ALPHA(II)+BETA(II))*VAL1
1 +(ALPHA(IL)+BETA(IL))*VAL2+F(IOR)*VAL3
EAVF(IL)=EAVF(IL)+F(LOR)*(VAL2) + VAL3
EAVF(IL)=EAVF(IL)+F(IOR)*(VAL1)
DO 3260 J2=1,NORBS
IJ2=IOFF(MAX(IOR,J2))+MIN(IOR,J2)
JL2=IOFF(MAX(LOR,J2))+MIN(LOR,J2)
ZETA(IL,J2)=ZETA(IL,J2)+(ALPHA(IJ2)+BETA(IJ2))*VAL1
1 +(ALPHA(JL2)+BETA(JL2))*VAL2+F(J2)*VAL3
3260 CONTINUE
GOTO 302
62 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
ETA(II)=ETA(II)+ALPHA(IL)*VAL2+BETA(IL)*VAL1
EAVF(II)=EAVF(II)+F(KOR)*(A2*VAL2-VAL1)
ETA(LL)=ETA(LL)+ALPHA(IL)*VAL2+BETA(IL)*VAL1
EAVF(LL)=EAVF(LL)+F(IOR)*(A2*VAL2-VAL1)
ESCF=ESCF+ALPHA(IL)*VAL2*2+BETA(IL)*VAL1*2
C WRITE(*,*) ' I,L,A,B,V2,V1,ESCF '
C WRITE(*,*) IOR,LOR,ALPHA(IL),BETA(IL),VAL2,VAL1,ESCF
DO 3270 J2=1,NORBS
JL2=IOFF(MAX(J2,LOR))+MIN(J2,LOR)
ZETA(II,J2)=ZETA(II,J2)+ALPHA(JL2)*VAL2+BETA(JL2)*
* VAL1
3270 CONTINUE
DO 3280 J2=1,NORBS
IJ2=IOFF(MAX(IOR,J2))+MIN(IOR,J2)
ZETA(LL,J2)=ZETA(LL,J2)+ALPHA(IJ2)*VAL2+BETA(IJ2)*
* VAL1
3280 CONTINUE
GOTO 302
72 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
ESCF=ESCF+(ALPHA(II)+BETA(II))*VAL1+2*F(IOR)*VAL2
C WRITE(*,*) ' I,A,B,V1,ESCF,F,V2 '
C WRITE(*,*) IOR,ALPHA(II),BETA(II),VAL1,ESCF,F(IOR),VAL2
ETA(II)=ETA(II)+ALPHA(II)*VAL1+BETA(II)*VAL1+F(IOR)*
* VAL2
EAVF(II)=EAVF(II)+F(IOR)*(A2*VAL1-VAL1) + VAL2
DO 3290 J2=1,NORBS
IJ2=IOFF(MAX(IOR,J2))+MIN(IOR,J2)
ZETA(II,J2)=ZETA(II,J2)+ALPHA(IJ2)*VAL1+BETA(IJ2)*
* VAL1+F(J2)*VAL2
3290 CONTINUE
302 CONTINUE
3220 CONTINUE
3170 CONTINUE
3120 CONTINUE
C SKIP OVER THE OCC,UOC / UOC,UOC TERMS
DO 3300 JOR=NUOC,1,-1
IF (IGRP .NE. IJGRP(IOFF(IOR)+JOR)) THEN
CIBM CALL RGETSA(IT52,IX)
CIBM WRITE(NOUT,2001) IX
CALL SREAD(IT52,INTS,NMAX*2)
SRIN=SRIN+NMAX*2/112
IGRP=IJGRP(IOFF(IOR)+JOR)
END IF
3300 CONTINUE
3110 CONTINUE
C GET THE TWO ELECTRON CONTRIBUTIONS TO ETA AND ZETA FROM THE EXTERNAL
DO 3310 IOR=NUOC,1,-1
IO=IOFF(IOR)
II=IO+IOR
ISM=ORBSYM(IOR)
ITYP=1
DO 3320 JOR=IOR,1,-1
JO=IOFF(JOR)
IJ=IO+JOR
JJ=JO+JOR
IF (IGRP .NE. IJGRP(IOFF(IOR)+JOR)) THEN
CIBM CALL RGETSA(IT52,IX)
CIBM WRITE(NOUT,2001) IX
CALL SREAD(IT52,INTS,NMAX*2)
SRIN=SRIN+NMAX*2/112
IGRP=IJGRP(IOFF(IOR)+JOR)
END IF
JSM=ORBSYM(JOR)
IJEQ=IOR.EQ.JOR
IJT=ITYP
IF (IJEQ) IJT=IJT+2
IJSYM=IEOR((ISM-1),(JSM-1))
KOFF=IJSYM*NORBS
JAD=IJADD(IJ)
DO 3330 KOR=1,JOR
KO=IOFF(KOR)
IK=IO+KOR
JK=JO+KOR
KK=KO+KOR
KSM=ORBSYM(KOR)
JKEQ=JOR.EQ.KOR
IJKT=IJT
IF (JKEQ) IJKT=IJKT+1
IJKEQ=IJEQ.AND.JKEQ
IJKSYM=IEOR(IJSYM,(KSM-1))
LOFF=IJKSYM*NORBS
KAD=JAD+KADD(KOFF+KOR)
DO 3340 LOR=1,KOR
LO=IOFF(LOR)
IL=IO+LOR
JL=JO+LOR
KL=KO+LOR
LL=LO+LOR
IF (JOR.EQ.KOR .AND. KOR.EQ.LOR .AND. LOR.LT.IOR) GOTO
* 9
LSM=ORBSYM(LOR)
IF ((LSM-1) .NE. IJKSYM) GOTO 9
IJKLT=IJKT
IF (IJKEQ .AND. KOR.GT.LOR) IJKLT=IJKLT+1
IF (KOR.EQ.LOR) IJKLT=IJKLT+3
LAD=KAD+LADD(LOFF+LOR)
IF (IJKLT.GT.7 .OR. IJKLT.LT.1) THEN
WRITE(NOUT,2004) IJKLT,IOR,JOR,
* KOR,LOR,IBF,JBF,KBF,LBF,ISM,JSM,KSM,LSM
CALL ABORTS
END IF
IF (LAD .GT. NMAX) THEN
WRITE(NOUT,2005) LAD
CALL ABORTS
END IF
GOTO (9,9,9,9,5,9,7)IJKLT
C ONLY 2 E TERMS, I.E., H(IJ), CONTRIBUTE
5 VAL3=INTS(LAD+3)
ETA(IL)=ETA(IL)+F(IOR)*VAL3
EAVF(IL)=EAVF(IL) + VAL3
DO 3350 J2=1,NORBS
ZETA(IL,J2)=ZETA(IL,J2)+F(J2)*VAL3
3350 CONTINUE
GOTO 9
7 VAL2=INTS(LAD+2)
ETA(II)=ETA(II)+F(IOR)*VAL2
EAVF(II)=EAVF(II) + VAL2
DO 3360 J2=1,NORBS
ZETA(II,J2)=ZETA(II,J2)+F(J2)*VAL2
3360 CONTINUE
9 CONTINUE
3340 CONTINUE
3330 CONTINUE
3320 CONTINUE
3310 CONTINUE
WRITE(NOUT,2002) ESCF,REPNUC,ESCF+REPNUC
CTJL WRITE(*,2003)
2002 FORMAT(/' ELECTRONIC ENERGY:',F16.10
1 /' NUCLEAR ENERGY:',F16.10
2 /' TOTAL SCF ENERGY:',F16.10)
2003 FORMAT(/' ETA AND ZETA ARE COMPLETE')
IF (IAND(IPRINT,128) .NE. 0) THEN
WRITE(NOUT,1904)
1904 FORMAT(/' ETA MATRIX:')
CALL PRINT(ETA,NUMIJ,NORBS,NOUT)
WRITE(NOUT,*) ' EAVF MATRIX '
CALL PRINT(EAVF,NUMIJ,NORBS,NOUT)
CTJL IF (IAND(IPRINT,128) .NE. 0) THEN
DO 3370 IORB=1,NORBS
WRITE(NOUT,1905) IORB
1905 FORMAT(/' THE ZETA MATRIX FOR IORB=',I5)
CALL PRINT(ZETA(1,IORB),NUMIJ,NORBS,NOUT)
3370 CONTINUE
END IF
C
C CONSTRUCT A AND B0 MATRICIES; B0 IS IN RIGHT SIDE OF A MATRIX
C
1100 FORMAT(/' IN THE CONSRTUCTION OF THE A MATRIX, THE CASE ',A7
1/' IS NOT POSSIBLE IN THE ',A11,' SET OF LOOPS.'/' ERROR IN LOOP
* STRUCTURE SOMEWHERE.')
CALL SREW(IT52)
CALL SREAD(IT52,N112,112)
INTSRT = 0
CALL RGETSA(IT52,INTSRT)
WRITE(ICHK,*) ' IN GETINT AND INTSRT = ',INTSRT
CIBM
CIBM CALL RSETSA(IT52,INTSRT)
IGRP=0
DO 3380 I=1,IJIND2
DO 3390 J=1,IJIND3
A(I,J)=A0
3390 CONTINUE
3380 CONTINUE
C
RETURN
END
SUBROUTINE FLINX(A,IDIM,IN,IM,DET)
IMPLICIT REAL*8 (A-H,O-Z)
C EXTENDED DUMMY A
C
C LINEAR SIMULTANEOUS EQUATION
C
C A(IN*IN) * X(IN*IM) = B(IN*IM)
C
C A & B SHOULD BE STORED ON A(IN*(IN+IM))
C SOLUTION X WILL BE STORED ON B PART IN DIMENSION A.
C
REAL*16 DET,D
DIMENSION A(IDIM,1)
DATA ZERO,ONE / 0.0D+00 , 1.0D+00 /
C
N=IN
NR=IM
JMAX=N+NR
SIGN=ONE
C M IS THE STAGE OF ELIMINATION
DO 49 M=1,N
TEMP=ZERO
DO 41 I=M,N
IF(M.GT.1)A(I,M)=A(I,M)-DOT(A(I,1),IDIM,A(1,M),1,M-1)
AVAL=A(I,M)
IF(DABS(AVAL).LE.TEMP)GOTO 41
TEMP=DABS(AVAL)
IMAX=I
41 CONTINUE
IF(TEMP.LE.ZERO)GOTO 999
IF(IMAX.EQ.M)GOTO 45
SIGN=-SIGN
DO 44 J=1,JMAX
STOR=A(M,J)
A(M,J)=A(IMAX,J)
A(IMAX,J)=STOR
44 CONTINUE
45 CONTINUE
JJ=M+1
IF(JJ.GT.JMAX)GOTO 49
IF(M.GT.1)GOTO 47
DO 46 J=JJ,JMAX
A(1,J)=A(1,J)/A(1,1)
46 CONTINUE
D=A(1,1)
GOTO 49
47 CONTINUE
DO 48 J=JJ,JMAX
A(M,J)=(A(M,J)-DOT(A(M,1),IDIM,A(1,J),1,M-1))/A(M,M)
48 CONTINUE
CTJL D=D*A(M,M)
49 CONTINUE
IF(NR.EQ.0) RETURN
DO 59 I=1,NR
NPI=N+I
DO 58 K=2,N
J=N+1-K
A(J,NPI)=A(J,NPI)-DOT(A(J,J+1),IDIM,A(J+1,NPI),1,K-1)
58 CONTINUE
59 CONTINUE
C*** IF(DABS(D).GE.1.0D+36) D=1.0D+36
C*** IF(DABS(D).LE.1.0D-36) D=1.0D-36
CTJL DET=D*SIGN
RETURN
C ON ZERO PIVOT, SET DET=0.AND RETURN TO CALLING PROGRAM NOV 1972
999 DET=ZERO
RETURN
END
CIBM FUNCTION DOTX(A,NA,B,NB,N)
C IMPLICIT REAL*8 (A-H,O-Z)
C EXTENDED DUMMY A,B
C DIMENSION A(1),B(1)
C DATA ZERO / 0.0D+00 /
C
C IAPT=1
C IBPT=1
C D=ZERO
C DO 10 I=1,N
C D=D+A(IAPT)*B(IBPT)
C IAPT=IAPT+NA
C IBPT=IBPT+NB
C10 CONTINUE
C DOTX=D
C RETURN
C END
C**********************************************************************
C BEGINNING OF GTINT SUBROUTINES *
C**********************************************************************
SUBROUTINE GTINT2(A,ETA,ZETA,F,ALPHA,BETA,IJORD,KADD,LADD,
1IJADD,IJGRP,ORBSYM,INTS,S,EPA,JT1C,IOFF,EX,RS,LG,IJDEP,BOX,
2EAVF,LSTEPA,EX2,E11,E12,E22,HA11,HA22,HA12)
IMPLICIT INTEGER (A-Z)
LOGICAL IJEQ,IJKEQ,JKEQ,IKEQ,JLEQ,JKLEQ,ILEQ
INTEGER XDF,N112(112),JULIA(70),IJDEP(NUMIJ)
REAL*8 A0,A1,A2,A1S2,A4,FOCC,EFAC,BOX(NDF),XFAC,SFAC,A3S2,ONE
REAL*8 CI1,CI2,H11,H12,H22,E11(NBF,NBF),E12(NBF,NBF),E22(NBF,NBF)
REAL*8 EAVF(NUMIJ),LSTEPA(NUMIJ),EX2(IJIND),ETCSCF,ESCF2
REAL*8 EH11,EH22,EH12,ETCSC1,HA11(NDF),HA22(NDF),HA12(NDF)
REAL*8 DERC1,DERC2
DIMENSION IJORD(NUMIJ),KADD(SYMORB),LADD(SYMORB),JT1C(1)
DIMENSION ORBSYM(NORBS),IJADD(NUMIJ),IJGRP(NUMIJ)
DIMENSION IOFF(NUMIJ)
REAL*8 A(IJIND,IJIND3),F(NORBS),INTS(NMAX),LG(NORBS,NORBS)
1,S(NUMIJ,NDF),EPA(NORBS,NORBS),EX(IJIND),RS(NUMDEP,NDF)
REAL*8 ZETA(NUMIJ,NORBS),ALPHA(NUMIJ),BETA(NUMIJ)
REAL*8 C1A,C2A,C1,C2,EA,BI1,BI2,SAIJ1,SAIJ2,ETEST
REAL*8 VAL1,VAL2,VAL3,ETA(NUMIJ),ESCF,REPNUC,STEST
COMMON /CIA/ C1A(45),C2A(45),C1,C2,ESCF
COMMON /TAPES/ NOUT,ICHK,IT30,IT42,IT47,IT52,IT58,IT94,IT96,IT98
COMMON /DIMSG/ SYMORB,NUMIJ,NBF,NMAX,NBFORB,NSYM,NDF,NORBS
COMMON /POINT/ FOCC(5),IPOINT(5),JPOINT(5),NSORB(5)
COMMON /FUNCS/ IOCC,JOCC,KOCC,NTYPES,NBSET,NAT
COMMON /OCCS/ NSPE,NSA,NSB,NALP,NOP,NDOC,LFERM,NUOC,IJIND,IJIND3
COMMON/OCCS2/NUMCOR,NCOR,FDOC,CORDOC,NUMVIR,FVIR,LUOC,NUMDEP,VUOC
COMMON /LOC22/ IA22(100),IBF2AT(284)
COMMON /IEXT/ IPRINT,IGRP,ICIDIP
COMMON /REN/ REPNUC
COMMON /TCSCF/ DERC1,DERC2,CI1,CI2,H11,H12,H22,ONE,ITCSCF
C
1100 FORMAT(/' IN THE CONSTRUCTION OF THE A MATRIX, THE CASE ',A7
* /' IS NOT POSSIBLE IN THE ',A11,' SET OF LOOPS.'/' ERROR
* IN LOOP STRUCTURE SOMEWHERE.')
2 FORMAT(/' IN GTINT2, IJKLT UNKNOWN TYPE ',I5/' ORBITALS: ',4I5
* /' BASIS FUNCTIONS: ',4I5/,' SYMMETRIES: ',4I5)
2005 FORMAT(/' IN GTINT2, LAD TOO BIG: ',I6)
C
IJIND2 = IJIND
ITEST = 0
A0 = 0.0D+00
A1 = 1.0D+00
A2 = 2.0D+00
A4 = 4.0D+00
A1S2 = 0.50D+00
A3S2 = 1.5D+00
ESCF2 = A0
CTJL
C WRITE(*,*) ' THE RS MATRIX '
C CALL MATOUT(RS,NUMDEP,NDF,NUMDEP,NDF,NOUT)
C WRITE(*,*) ' IN GTINT2 ; NOP,NBF ',NOP,NBF
C WRITE(*,*) ' THE AVERAGED FOCK MATRIX '
C CALL PRINT(EAVF,NUMIJ,NBF,NOUT)
CTJL
C
C THIS IS THE BEGINNING OF THE THIRD PART OF GETINT TJL 7/09/84
C
IF (NALP.EQ.0) GOTO 540
C
DO 4070 IOR=NALP,NOP,-1
IO=IOFF(IOR)
II=IO+IOR
ISM=ORBSYM(IOR)
ITYP=1
DO 4080 JOR=IOR,NOP,-1
JO=IOFF(JOR)
IJ=IO+JOR
JJ=JO+JOR
IJND=IJORD(IJ)
JSM=ORBSYM(JOR)
IJEQ=IOR.EQ.JOR
IJT=ITYP
IF (IJEQ) IJT=IJT+2
IJSYM=IEOR((ISM-1),(JSM-1))
KOFF=IJSYM*NORBS
JAD=IJADD(IJ)
C
IF (IGRP.NE.IJGRP(IJ)) THEN
CALL SREAD(IT52,INTS,NMAX*2)
SRIN=SRIN+NMAX*2/112
IGRP=IJGRP(IJ)
END IF
C
DO 4090 KOR=1,NUOC
KO=IOFF(KOR)
IK=IO+KOR
JK=JO+KOR
KK=KO+KOR
IKND=IJORD(IK)
JKND=IJORD(JK)
KSM=ORBSYM(KOR)
JKEQ=JOR.EQ.KOR
IJKT=IJT
IF (JKEQ) IJKT=IJKT+1
IJKEQ=IJEQ.AND.JKEQ
IJKSYM=IEOR(IJSYM,(KSM-1))
LOFF=IJKSYM*NORBS
KAD=JAD+KADD(KOFF+KOR)
C
C ALP-ALP-UOC-UOC
C
DO 4100 LOR=1,KOR
IF (JOR.EQ.KOR .AND. KOR.EQ.LOR .AND. LOR.LT.IOR) GOTO 406
LSM=ORBSYM(LOR)
IF ((LSM-1) .NE. IJKSYM) GOTO 406
LO=IOFF(LOR)
IL=IO+LOR
JL=JO+LOR
KL=KO+LOR
LL=LO+LOR
ILND=IJORD(IL)
JLND=IJORD(JL)
KLND=IJORD(KL)
IJKLT=IJKT
IF (IJKEQ .AND. KOR.GT.LOR) IJKLT=IJKLT+1
IF (KOR.EQ.LOR) IJKLT=IJKLT+3
LAD=KAD+LADD(LOFF+LOR)
IF (IJKLT.GT.7 .OR. IJKLT.LT.1) GOTO 9903
IF (LAD .GT. NMAX) GOTO 9902
JULIA(IJKLT)=JULIA(IJKLT)+1
CTJL
KLVU = IJDEP(KL)
CTJL
GOTO (116,126,136,146,156,166,176)IJKLT
116 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
VAL3=INTS(LAD+3)
C
CALL GA1(IKND,JLND,IL,KL,IJ,JK,VAL1,VAL2,VAL3)
CALL GA1(ILND,JKND,IK,KL,IJ,JL,VAL3,VAL2,VAL1)
C
CALL GB1(IKND,IL,KL,IJ,JK,VAL1,VAL2,VAL3,JL)
CALL GB1(JLND,JK,KL,IJ,IL,VAL1,VAL2,VAL3,IK)
CALL GB1(ILND,IJ,JL,IK,KL,VAL3,VAL2,VAL1,JK)
CALL GB1(JKND,IJ,IK,JL,KL,VAL3,VAL2,VAL1,IL)
C
IF(KLVU.NE.0) CALL RS1(KLVU,A1,VAL2,VAL1,VAL3,IJ)
C
4110 CONTINUE
GO TO 406
126 CONTINUE
WRITE(NOUT,1100) 'J=K ','THIRTEENTH '
CALL MABORT
136 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
C
CALL GA3(IKND,ILND,IL,KL,II,IK,VAL1,VAL2,IOR)
C
CALL GB3(IKND,IL,KL,II,IK,VAL1,VAL2,IL,IOR)
CALL GB3(ILND,IK,KL,II,IL,VAL1,VAL2,IK,IOR)
C
IF(KLVU.NE.0) CALL RS1(KLVU,A1S2,VAL2,VAL1,VAL1,IJ)
C
4120 CONTINUE
GOTO 406
146 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
C
CALL GA4(IKND,JKND,IK,KK,IJ,JK,VAL1,VAL2,KOR)
C
CALL GB4(IKND,IK,KK,IJ,JK,VAL1,VAL2,JK,KOR)
CALL GB4(JKND,JK,KK,IJ,IK,VAL1,VAL2,IK,KOR)
GOTO 406
156 CONTINUE
WRITE(NOUT,1100) 'I=J=K ','THIRTEENTH '
CALL MABORT
166 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
C
CALL GA6(IKND,IK,KK,II,VAL1,VAL2,IOR,KOR)
C
CALL GB6(IKND,II,KK,VAL1,VAL2,IK,IOR,KOR)
GOTO 406
176 CONTINUE
WRITE(NOUT,1100) 'I=J=K=L','THIRTEENTH '
CALL MABORT
406 CONTINUE
4100 CONTINUE
4090 CONTINUE
DO 4150 KOR=LFERM,NDOC
KO=IOFF(KOR)
IK=IO+KOR
JK=JO+KOR
KK=KO+KOR
IKND=IJORD(IK)
JKND=IJORD(JK)
KSM=ORBSYM(KOR)
JKEQ=JOR.EQ.KOR
IJKT=IJT
IF (JKEQ) IJKT=IJKT+1
IJKEQ=IJEQ.AND.JKEQ
IJKSYM=IEOR(IJSYM,(KSM-1))
LOFF=IJKSYM*NORBS
KAD=JAD+KADD(KOFF+KOR)
C
C ALP-ALP-DOC-UOC
C
DO 4160 LOR=1,NUOC
IF (JOR.EQ.KOR .AND. KOR.EQ.LOR .AND. LOR.LT.IOR) GOTO 407
LSM=ORBSYM(LOR)
IF ((LSM-1) .NE. IJKSYM) GOTO 407
LO=IOFF(LOR)
IL=IO+LOR
JL=JO+LOR
KL=KO+LOR
LL=LO+LOR
ILND=IJORD(IL)
JLND=IJORD(JL)
KLND=IJORD(KL)
IJKLT=IJKT
IF (IJKEQ .AND. KOR.GT.LOR) IJKLT=IJKLT+1
IF (KOR.EQ.LOR) IJKLT=IJKLT+3
LAD=KAD+LADD(LOFF+LOR)
IF (IJKLT.GT.7 .OR. IJKLT.LT.1) GOTO 9903
IF (LAD .GT. NMAX) GOTO 9902
JULIA(IJKLT+7)=JULIA(IJKLT+7)+1
GOTO (117,127,137,147,157,167,177)IJKLT
117 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
VAL3=INTS(LAD+3)
C
CALL GA1(IKND,JLND,IL,KL,IJ,JK,VAL1,VAL2,VAL3)
CALL GA1(ILND,JKND,IK,KL,IJ,JL,VAL3,VAL2,VAL1)
C
CALL GB1(KLND,IK,IL,JK,JL,VAL2,VAL1,VAL3,IJ)
CALL GB1(IKND,IL,KL,IJ,JK,VAL1,VAL2,VAL3,JL)
CALL GB1(JLND,JK,KL,IJ,IL,VAL1,VAL2,VAL3,IK)
CALL GB1(ILND,IJ,JL,IK,KL,VAL3,VAL2,VAL1,JK)
CALL GB1(JKND,IJ,IK,JL,KL,VAL3,VAL2,VAL1,IL)
GOTO 407
127 CONTINUE
WRITE(NOUT,1100) 'J=K ','FOURTEENTH '
CALL MABORT
137 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
C
CALL GA3(IKND,ILND,IL,KL,II,IK,VAL1,VAL2,IOR)
C
CALL GBD(KLND,IK,IL,VAL2,VAL1,II)
CALL GB3(IKND,IL,KL,II,IK,VAL1,VAL2,IL,IOR)
CALL GB3(ILND,IK,KL,II,IL,VAL1,VAL2,IK,IOR)
GOTO 407
147 CONTINUE
WRITE(NOUT,1100) 'K=L ','FOURTEENTH '
CALL MABORT
157 CONTINUE
WRITE(NOUT,1100) 'I=J=K ','FOURTEENTH '
CALL MABORT
167 CONTINUE
WRITE(NOUT,1100) 'I=J;K=L','FOURTEENTH '
CALL MABORT
177 CONTINUE
WRITE(NOUT,1100) 'I=J=K=L','FOURTEENTH '
CALL MABORT
407 CONTINUE
4160 CONTINUE
C
C ALP-ALP-DOC-DOC
C
DO 4190 LOR=LFERM,KOR
IF (JOR.EQ.KOR .AND. KOR.EQ.LOR .AND. LOR.LT.IOR) GOTO 408
LSM=ORBSYM(LOR)
IF ((LSM-1) .NE. IJKSYM) GOTO 408
LO=IOFF(LOR)
IL=IO+LOR
JL=JO+LOR
KL=KO+LOR
LL=LO+LOR
ILND=IJORD(IL)
JLND=IJORD(JL)
KLND=IJORD(KL)
IJKLT=IJKT
IF (IJKEQ .AND. KOR.GT.LOR) IJKLT=IJKLT+1
IF (KOR.EQ.LOR) IJKLT=IJKLT+3
LAD=KAD+LADD(LOFF+LOR)
IF (IJKLT.GT.7 .OR. IJKLT.LT.1) GOTO 9903
IF (LAD .GT. NMAX) GOTO 9902
JULIA(IJKLT+14)=JULIA(IJKLT+14)+1
CTJL
KLDC = IJDEP(KL)
CTJL
GOTO (118,128,138,148,158,168,178)IJKLT
118 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
VAL3=INTS(LAD+3)
C
CALL GA1(IKND,JLND,IL,KL,IJ,JK,VAL1,VAL2,VAL3)
CALL GA1(ILND,JKND,IK,KL,IJ,JL,VAL3,VAL2,VAL1)
C
CALL GB1(IKND,IL,KL,IJ,JK,VAL1,VAL2,VAL3,JL)
CALL GB1(JLND,JK,KL,IJ,IL,VAL1,VAL2,VAL3,IK)
CALL GB1(ILND,IJ,JL,IK,KL,VAL3,VAL2,VAL1,JK)
CALL GB1(JKND,IJ,IK,JL,KL,VAL3,VAL2,VAL1,IL)
C
IF(KLDC.NE.0) CALL RS1(KLDC,A1,VAL2,VAL1,VAL3,IJ)
C
4200 CONTINUE
GOTO 408
128 CONTINUE
WRITE(NOUT,1100) 'J=K ','FIFTEENTH '
CALL MABORT
138 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
C
CALL GA3(IKND,ILND,IL,KL,II,IK,VAL1,VAL2,IOR)
C
CALL GB3(IKND,IL,KL,II,IK,VAL1,VAL2,IL,IOR)
CALL GB3(ILND,IK,KL,II,IL,VAL1,VAL2,IK,IOR)
C
IF(KLDC.NE.0) CALL RS1(KLDC,A1S2,VAL2,VAL1,VAL1,IJ)
C
4210 CONTINUE
GOTO 408
148 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
C
CALL GA4(IKND,JKND,IK,KK,IJ,JK,VAL1,VAL2,KOR)
C
CALL GB4(IKND,IK,KK,IJ,JK,VAL1,VAL2,JK,KOR)
CALL GB4(JKND,JK,KK,IJ,IK,VAL1,VAL2,IK,KOR)
GOTO 408
158 CONTINUE
WRITE(NOUT,1100) 'I=J=K ','FIFTEENTH '
CALL MABORT
168 VAL1=INTS(LAD+1)
VAL2=INTS(LAD+2)
C
CALL GA6(IKND,IK,KK,II,VAL1,VAL2,IOR,KOR)
C
CALL GB6(IKND,II,KK,VAL1,VAL2,IK,IOR,KOR)
GOTO 408
178 CONTINUE
WRITE(NOUT,1100) 'I=J=K=L','FIFTEENTH '
CALL MABORT
408 CONTINUE
4190 CONTINUE
4150 CONTINUE
DO 4240 KOR=NOP,JOR
KO=IOFF(KOR)
IK=IO+KOR
JK=JO+KOR
KK=KO+KOR
KSM=ORBSYM(KOR)
JKEQ=JOR.EQ.KOR
IJKT=IJT
IF (JKEQ) IJKT=IJKT+1
IJKEQ=IJEQ.AND.JKEQ
IJKSYM=IEOR(IJSYM,(KSM-1))
LOFF=IJKSYM*NORBS