SUBROUTINE FPC (V,CHAR,S,NOAT,NA3) C PETR BOUR: LAST UPDATE 4-28-92 IMPLICIT REAL*8 (A-H,O-Z) IMPLICIT INTEGER*4 (I-N) PARAMETER (MX3=3*900,MX=MX3/3) DIMENSION V(MX3), S(MX3,NA3), X(3,MX), 1 CHAR(MX), DS(3), SCRT(3) DCOR = 388891.4D0 RCOR = 12221.7D0 OPEN(35,FILE='FILE.X',STATUS='OLD') READ(35,*) READ(35,*)NOAT DO 51 J=1,NOAT 51 READ(35,*)IAT,(X(I,J),I=1,3) CLOSE(35) NA=3*NOAT NVIBS=NA C INCLUDE TRANSLATIONS AND ROTATIONS, TOO OPEN(13,FILE='FPC.TAB') WRITE(13,50) 50 FORMAT(3X,'FREQ',8X,'DIP. STRN.*E39',6X,'ROT. STRN.*E45'/ 1 3X,'CM-1',2X,2(6X,' (FR CM)**2 '),/,'---------------') DO 42 I=1,NVIBS DO 784 IKY=1,3 DS(IKY)=0.0D0 SCRT(IKY)=0.0D0 DO 784 JR=1,NOAT DS(IKY)=DS(IKY)+CHAR(JR)*S(3*(JR-1)+IKY,I) DO 784 IB=1,3 DO 784 IG=1,3 784 SCRT(IKY)=SCRT(IKY)+EPS(IKY,IB,IG)*X(IB,JR)*S(3*(JR-1)+IG,I) 1 *CHAR(JR) DT =DS(1)*DS (1)+DS(2)*DS (2)+DS(3)*DS (3) ROT=DS(1)*SCRT(1)+DS(2)*SCRT(2)+DS(3)*SCRT(3) ROTC =+ROT*RCOR DIPOL=0.0D0 IF (ABS(V(I)).GT.0) DIPOL = DT*DCOR/ABS(V(I)) 42 WRITE(13,85) I,V(I),DIPOL,ROTC,DT,ROT 85 FORMAT(I4,F8.2,' ',F13.6,' ',f13.6,' ',2G14.5) WRITE(13,86) 86 FORMAT('---------------------------------------------') CLOSE(13) RETURN END FUNCTION EPS(I,J,K) REAL*8 EPS EPS=0.0D0 IF (I.EQ.1.AND.J.EQ.2.AND.K.EQ.3)EPS= 1.0D0 IF (I.EQ.1.AND.J.EQ.3.AND.K.EQ.2)EPS=-1.0D0 IF (I.EQ.2.AND.J.EQ.3.AND.K.EQ.1)EPS= 1.0D0 IF (I.EQ.2.AND.J.EQ.1.AND.K.EQ.3)EPS=-1.0D0 IF (I.EQ.3.AND.J.EQ.1.AND.K.EQ.2)EPS= 1.0D0 IF (I.EQ.3.AND.J.EQ.2.AND.K.EQ.1)EPS=-1.0D0 RETURN END